Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4396. 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 18-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg11 5 extra endo ex3 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 0.07254 -1.51008 1.19694 C -0.49789 -1.4297 -0.19636 C -1.5897 -0.35781 -0.2162 C -1.1022 0.9429 0.30983 C 0.30423 0.86148 0.84423 C 0.47918 -0.33949 1.71498 H -3.60968 0.1388 -0.68042 H 0.14991 -2.47377 1.6782 H -0.80166 -2.40164 -0.63326 C -2.8223 -0.60254 -0.66098 C -1.80581 2.07847 0.31121 H 0.65447 1.7979 1.31414 H 0.94635 -0.2135 2.68479 H -1.4339 3.01286 0.70445 S 1.31978 0.48178 -0.69265 O 2.68449 0.24282 -0.24395 O 0.53347 -0.96669 -1.09902 H -2.81199 2.15621 -0.07555 H -3.13828 -1.56445 -1.04105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5302 estimate D2E/DX2 ! ! R5 R(2,9) 1.1081 estimate D2E/DX2 ! ! R6 R(2,17) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,11) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,12) 1.1047 estimate D2E/DX2 ! ! R13 R(5,15) 1.8808 estimate D2E/DX2 ! ! R14 R(6,13) 1.0838 estimate D2E/DX2 ! ! R15 R(7,10) 1.0816 estimate D2E/DX2 ! ! R16 R(10,19) 1.0815 estimate D2E/DX2 ! ! R17 R(11,14) 1.0798 estimate D2E/DX2 ! ! R18 R(11,18) 1.0808 estimate D2E/DX2 ! ! R19 R(15,16) 1.4563 estimate D2E/DX2 ! ! R20 R(15,17) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1199 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.1114 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.7419 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6202 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.9182 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.9018 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.4392 estimate D2E/DX2 ! ! A8 A(3,2,17) 106.0453 estimate D2E/DX2 ! ! A9 A(9,2,17) 103.3061 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.003 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.3768 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6201 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6218 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.8823 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.4933 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0716 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.6407 estimate D2E/DX2 ! ! A18 A(4,5,15) 103.0088 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.3557 estimate D2E/DX2 ! ! A20 A(6,5,15) 104.5239 estimate D2E/DX2 ! ! A21 A(12,5,15) 110.3359 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1313 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2356 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.5976 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5917 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.4154 estimate D2E/DX2 ! ! A27 A(7,10,19) 112.9929 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.6784 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.4443 estimate D2E/DX2 ! ! A30 A(14,11,18) 112.8758 estimate D2E/DX2 ! ! A31 A(5,15,16) 106.6992 estimate D2E/DX2 ! ! A32 A(5,15,17) 96.7632 estimate D2E/DX2 ! ! A33 A(16,15,17) 111.5817 estimate D2E/DX2 ! ! A34 A(2,17,15) 116.9982 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.2725 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 178.0906 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 62.7932 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 129.5013 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -0.1356 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -115.4329 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1929 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -177.6007 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.2835 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 53.3569 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -126.6208 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -176.7417 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 3.2805 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -63.5537 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 116.4686 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -53.784 estimate D2E/DX2 ! ! D18 D(3,2,17,15) 62.9374 estimate D2E/DX2 ! ! D19 D(9,2,17,15) -176.3727 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -4.9881 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 174.442 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 174.9888 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -5.5811 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 179.7619 estimate D2E/DX2 ! ! D25 D(2,3,10,19) -0.292 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -0.2127 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 179.7333 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -46.0789 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -175.3081 estimate D2E/DX2 ! ! D30 D(3,4,5,15) 65.3195 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 134.4754 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 5.2461 estimate D2E/DX2 ! ! D33 D(11,4,5,15) -114.1262 estimate D2E/DX2 ! ! D34 D(3,4,11,14) 179.6226 estimate D2E/DX2 ! ! D35 D(3,4,11,18) 0.0922 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -1.0011 estimate D2E/DX2 ! ! D37 D(5,4,11,18) 179.4685 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.6968 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -131.3556 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -179.9225 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -1.975 estimate D2E/DX2 ! ! D42 D(15,5,6,1) -59.7301 estimate D2E/DX2 ! ! D43 D(15,5,6,13) 118.2175 estimate D2E/DX2 ! ! D44 D(4,5,15,16) -174.0235 estimate D2E/DX2 ! ! D45 D(4,5,15,17) -59.0442 estimate D2E/DX2 ! ! D46 D(6,5,15,16) -57.8534 estimate D2E/DX2 ! ! D47 D(6,5,15,17) 57.1259 estimate D2E/DX2 ! ! D48 D(12,5,15,16) 64.3389 estimate D2E/DX2 ! ! D49 D(12,5,15,17) 179.3182 estimate D2E/DX2 ! ! D50 D(5,15,17,2) -2.9614 estimate D2E/DX2 ! ! D51 D(16,15,17,2) 108.0212 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072538 -1.510081 1.196935 2 6 0 -0.497892 -1.429696 -0.196356 3 6 0 -1.589704 -0.357810 -0.216197 4 6 0 -1.102203 0.942898 0.309832 5 6 0 0.304226 0.861478 0.844227 6 6 0 0.479183 -0.339491 1.714979 7 1 0 -3.609681 0.138801 -0.680422 8 1 0 0.149913 -2.473769 1.678203 9 1 0 -0.801661 -2.401644 -0.633256 10 6 0 -2.822302 -0.602537 -0.660979 11 6 0 -1.805806 2.078473 0.311205 12 1 0 0.654465 1.797899 1.314137 13 1 0 0.946345 -0.213503 2.684791 14 1 0 -1.433895 3.012859 0.704448 15 16 0 1.319775 0.481778 -0.692648 16 8 0 2.684492 0.242818 -0.243945 17 8 0 0.533466 -0.966686 -1.099019 18 1 0 -2.811992 2.156207 -0.075552 19 1 0 -3.138275 -1.564449 -1.041047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507684 0.000000 3 C 2.467330 1.530159 0.000000 4 C 2.860782 2.500124 1.485330 0.000000 5 C 2.408812 2.641152 2.489605 1.506735 0.000000 6 C 1.343135 2.407576 2.830207 2.473811 1.493702 7 H 4.449946 3.518200 2.131299 2.813294 4.262099 8 H 1.079954 2.241364 3.330511 3.887653 3.441395 9 H 2.215560 1.108079 2.229845 3.487937 3.748854 10 C 3.557468 2.510567 1.333049 2.507904 3.766187 11 C 4.146132 3.778294 2.502065 1.335885 2.493476 12 H 3.360819 3.745248 3.467751 2.196711 1.104702 13 H 2.158325 3.444699 3.855918 3.342790 2.226112 14 H 4.792585 4.628590 3.497610 2.133185 2.769304 15 S 3.015564 2.684018 3.065450 2.661499 1.880823 16 O 3.459927 3.595433 4.316280 3.890481 2.689335 17 O 2.403984 1.446678 2.378646 2.882149 2.677861 18 H 4.835432 4.269468 2.798937 2.131670 3.497589 19 H 3.914184 2.775479 2.129419 3.501036 4.614130 6 7 8 9 10 6 C 0.000000 7 H 4.762932 0.000000 8 H 2.159841 5.150066 0.000000 9 H 3.377461 3.786959 2.500707 0.000000 10 C 4.076049 1.081631 4.219875 2.705650 0.000000 11 C 3.610859 2.828359 5.139691 4.687405 3.027577 12 H 2.181704 4.991374 4.316742 4.852711 4.663806 13 H 1.083812 5.675046 2.599293 4.341995 5.054525 14 H 3.989899 3.861621 5.793076 5.613022 4.106477 15 S 2.679131 4.941388 3.965447 3.580243 4.281769 16 O 3.006635 6.310146 4.183131 4.392949 5.586888 17 O 2.883558 4.308479 3.182982 2.014598 3.403772 18 H 4.501815 2.252133 5.769334 5.012631 2.820195 19 H 4.709799 1.803700 4.362724 2.515344 1.081464 11 12 13 14 15 11 C 0.000000 12 H 2.671615 0.000000 13 H 4.296673 2.451454 0.000000 14 H 1.079831 2.491806 4.471768 0.000000 15 S 3.650536 2.490381 3.468423 3.992612 0.000000 16 O 4.882683 2.994479 3.436114 5.053087 1.456327 17 O 4.090711 3.671634 3.880074 4.791637 1.697488 18 H 1.080756 3.751792 5.230690 1.800390 4.500669 19 H 4.107912 5.589021 5.691313 5.186850 4.917584 16 17 18 19 16 O 0.000000 17 O 2.611698 0.000000 18 H 5.822435 4.689567 0.000000 19 H 6.148675 3.720533 3.857709 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171661 -1.342729 1.361108 2 6 0 -0.399855 -1.460642 -0.029064 3 6 0 -1.522159 -0.432257 -0.184768 4 6 0 -1.072809 0.939280 0.166199 5 6 0 0.335002 0.968492 0.702356 6 6 0 0.543953 -0.103513 1.721322 7 1 0 -3.555305 -0.058480 -0.703461 8 1 0 0.276496 -2.233021 1.963345 9 1 0 -0.675110 -2.489477 -0.334962 10 6 0 -2.746855 -0.768062 -0.590199 11 6 0 -1.808921 2.044700 0.022065 12 1 0 0.657710 1.967744 1.045462 13 1 0 1.006587 0.160896 2.665094 14 1 0 -1.464436 3.032588 0.289353 15 16 0 1.362195 0.421489 -0.775196 16 8 0 2.732923 0.282222 -0.303394 17 8 0 0.618344 -1.089512 -0.987401 18 1 0 -2.816655 2.042535 -0.368448 19 1 0 -3.034639 -1.779910 -0.841016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586292 0.9800127 0.8654218 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.324392641327 -2.537389199137 2.572121406875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.755617305150 -2.760214236276 -0.054922121047 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 -2.876463583106 -0.816846469886 -0.349161091366 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 -2.027315360045 1.774981297866 0.314071436840 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 0.633062205421 1.830184572041 1.327260934856 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 1.027922250680 -0.195610913955 3.252826724397 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 -6.718552841639 -0.110511590893 -1.329349379143 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 0.522501179759 -4.219798197096 3.710184290503 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 -1.275773226083 -4.704430397817 -0.632986195343 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.190803781288 -1.451426516933 -1.115315032160 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 -3.418364393476 3.863923722772 0.041697601022 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 1.242891633220 3.718497999508 1.975636111622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.902173281002 0.304050194345 5.036298153906 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 -2.767383155612 5.730761445451 0.546798699985 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 2.574174804044 0.796498457318 -1.464907538450 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 5.164476230936 0.533322547792 -0.573331263644 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 1.168500486628 -2.058878471510 -1.865916934863 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 -5.322706556856 3.859831462176 -0.696264931372 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 -5.734636965171 -3.363542381974 -1.589289703404 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 351.1735380432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755928801E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.19161 -0.22655 0.03594 0.32416 -0.27284 2 1PX 0.00324 0.02584 0.00741 0.05074 0.03429 3 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00585 4 1PZ -0.06055 0.06893 -0.05414 0.05778 0.03310 5 2 C 1S 0.22293 -0.32550 0.17721 -0.07366 -0.27300 6 1PX 0.05900 -0.01535 0.15950 0.05567 0.11696 7 1PY 0.08898 -0.07974 -0.00086 -0.02022 0.02430 8 1PZ 0.00223 0.00286 -0.10441 0.16072 -0.10324 9 3 C 1S 0.15978 -0.29602 -0.21230 -0.32789 -0.26726 10 1PX 0.07394 -0.06111 0.08492 0.13124 0.07524 11 1PY 0.00953 0.00177 -0.11560 0.01489 0.17243 12 1PZ 0.01981 -0.01756 -0.01636 0.07225 0.01985 13 4 C 1S 0.18088 -0.25031 -0.39907 -0.10795 0.27550 14 1PX 0.06404 -0.00924 0.05190 0.14833 0.02723 15 1PY -0.04654 0.06046 -0.05860 0.01469 0.18062 16 1PZ 0.00804 0.00034 0.00250 0.08048 0.01066 17 5 C 1S 0.28253 -0.14370 -0.20911 0.25280 0.20332 18 1PX 0.01866 0.09708 0.08638 0.03568 -0.06491 19 1PY -0.08848 0.05446 -0.02952 -0.08262 0.06794 20 1PZ -0.04776 -0.01793 0.00581 0.09692 -0.06344 21 6 C 1S 0.21951 -0.17935 -0.07509 0.44034 -0.10299 22 1PX -0.02143 0.05272 0.02062 -0.02707 0.01954 23 1PY -0.00608 0.03978 -0.05354 -0.04937 0.12517 24 1PZ -0.09981 0.05846 0.01509 -0.05464 -0.00961 25 7 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 26 8 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11269 27 9 H 1S 0.05735 -0.10944 0.07013 -0.05403 -0.13484 28 10 C 1S 0.04126 -0.13456 -0.18070 -0.36239 -0.29976 29 1PX 0.03466 -0.07523 -0.04941 -0.09950 -0.09005 30 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02254 31 1PZ 0.01044 -0.02418 -0.02794 -0.02632 -0.02988 32 11 C 1S 0.05302 -0.11003 -0.32747 -0.14893 0.31576 33 1PX 0.02904 -0.03232 -0.06588 0.01095 0.08161 34 1PY -0.03301 0.05957 0.10808 0.05634 -0.05358 35 1PZ 0.00513 -0.00531 -0.01398 0.01629 0.01851 36 12 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10330 37 13 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03249 38 14 H 1S 0.01862 -0.03351 -0.11870 -0.04003 0.13767 39 15 S 1S 0.52271 0.27372 0.01970 -0.04630 0.11126 40 1PX 0.08549 0.28454 -0.07520 -0.04459 -0.16270 41 1PY -0.10367 -0.00014 -0.14313 0.07029 -0.05984 42 1PZ 0.16761 0.05539 -0.05255 0.05976 -0.00708 43 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 44 1D+1 0.01688 0.03838 0.00011 -0.01601 -0.01562 45 1D-1 0.00404 0.00101 -0.00156 0.00089 0.01183 46 1D+2 0.03965 0.04601 -0.02115 -0.00605 -0.02578 47 1D-2 0.00433 -0.01068 0.02131 -0.00779 0.01261 48 16 O 1S 0.39394 0.49924 -0.10658 -0.10982 -0.21203 49 1PX -0.22908 -0.20618 0.02698 0.02836 0.02804 50 1PY 0.00814 0.02395 -0.02746 0.00739 -0.01475 51 1PZ -0.05211 -0.07472 0.00417 0.02892 0.01700 52 17 O 1S 0.30187 -0.20421 0.59745 -0.29142 0.33790 53 1PX -0.00531 0.12789 -0.06177 0.04110 0.06259 54 1PY 0.10313 0.02654 0.02429 -0.01403 0.10104 55 1PZ 0.11440 -0.09103 0.11138 -0.01315 -0.01644 56 18 H 1S 0.01411 -0.03952 -0.12413 -0.08159 0.10205 57 19 H 1S 0.01312 -0.04644 -0.05147 -0.13628 -0.13458 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S 0.24803 0.24489 0.21664 -0.10297 0.25125 2 1PX -0.04001 0.11842 -0.02822 0.04040 -0.01314 3 1PY -0.09128 0.10391 -0.04532 0.15794 -0.19300 4 1PZ -0.07243 0.19133 0.01546 0.10688 0.01088 5 2 C 1S 0.29183 -0.28970 -0.08487 -0.18812 -0.09930 6 1PX 0.07920 0.10294 -0.06633 -0.00883 0.18886 7 1PY -0.08096 -0.01529 0.10634 0.16615 -0.10777 8 1PZ 0.05524 0.04109 0.21709 -0.09368 0.13595 9 3 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20156 10 1PX 0.15435 -0.24781 0.07961 0.08616 -0.09536 11 1PY 0.01096 0.03765 0.13279 0.22526 0.14057 12 1PZ 0.05703 -0.05543 0.06823 0.05574 0.02506 13 4 C 1S 0.11716 -0.10238 0.10610 0.23385 0.22382 14 1PX -0.14931 -0.18709 -0.07978 -0.05419 0.16056 15 1PY 0.16491 0.12521 -0.14811 -0.24074 0.06199 16 1PZ -0.02456 -0.02617 -0.08981 -0.00807 0.06815 17 5 C 1S -0.27786 -0.22135 -0.27670 -0.11050 0.12860 18 1PX -0.08635 0.05785 -0.04320 -0.16656 -0.20559 19 1PY 0.04242 -0.05712 -0.09973 -0.10228 0.13841 20 1PZ -0.00638 0.11466 -0.21208 0.11042 -0.12439 21 6 C 1S -0.10846 0.32095 -0.17592 0.16474 -0.22823 22 1PX -0.03163 0.02438 -0.05210 -0.03053 -0.09256 23 1PY -0.16084 -0.17194 -0.23570 -0.00100 -0.12162 24 1PZ 0.03267 0.10171 -0.02540 0.06500 -0.08547 25 7 H 1S -0.12872 0.17406 -0.07911 -0.10076 0.18508 26 8 H 1S 0.12995 0.13042 0.12260 -0.08681 0.21806 27 9 H 1S 0.14673 -0.13529 -0.11756 -0.16164 -0.03249 28 10 C 1S -0.31139 0.27999 -0.15349 -0.17889 0.19394 29 1PX -0.02461 -0.06901 0.06537 0.11077 -0.22049 30 1PY -0.00452 0.03297 0.06530 0.10576 -0.00354 31 1PZ -0.00521 -0.01197 0.03779 0.04716 -0.05149 32 11 C 1S 0.38117 0.24155 -0.05679 -0.21291 -0.22191 33 1PX 0.01228 -0.06675 -0.01688 0.02969 0.19254 34 1PY -0.01924 0.01886 -0.07954 -0.16617 -0.16778 35 1PZ 0.00508 -0.01461 -0.02971 0.00472 0.05320 36 12 H 1S -0.11403 -0.09549 -0.22366 -0.11315 0.07168 37 13 H 1S -0.06109 0.17733 -0.14114 0.09960 -0.19488 38 14 H 1S 0.16889 0.10719 -0.07690 -0.18138 -0.15681 39 15 S 1S -0.20620 -0.03208 0.33604 -0.32245 -0.12938 40 1PX 0.16858 0.03546 -0.10737 0.10157 0.00091 41 1PY 0.01830 -0.13370 -0.11965 -0.06575 0.01583 42 1PZ -0.04123 -0.07915 -0.07497 -0.07505 -0.00420 43 1D 0 -0.01030 -0.01021 -0.01494 -0.01354 -0.00674 44 1D+1 0.02131 0.01443 -0.00243 0.01785 -0.00644 45 1D-1 -0.01588 -0.00026 0.00448 -0.00826 0.00345 46 1D+2 0.02619 -0.01917 -0.02394 0.01467 0.00068 47 1D-2 -0.00966 0.01598 0.02020 0.00435 -0.00978 48 16 O 1S 0.27988 0.00289 -0.27862 0.32380 0.14259 49 1PX 0.01272 0.00890 -0.08904 0.11533 0.08351 50 1PY 0.00491 -0.03309 -0.03330 -0.02637 -0.00356 51 1PZ -0.02166 -0.01507 -0.04762 0.00220 0.01412 52 17 O 1S -0.01906 0.25618 -0.15525 0.18160 0.10794 53 1PX -0.11372 0.15403 0.20986 -0.02848 0.07192 54 1PY -0.16432 0.06407 0.29280 -0.04510 -0.08718 55 1PZ 0.08134 -0.06981 -0.04286 -0.06748 -0.00154 56 18 H 1S 0.16386 0.15365 -0.01660 -0.12190 -0.21775 57 19 H 1S -0.13569 0.12306 -0.12210 -0.16440 0.14046 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S 0.08102 0.02300 0.14490 -0.08115 0.01923 2 1PX -0.01578 -0.14151 -0.00222 -0.15283 0.05493 3 1PY -0.25271 0.07591 -0.20193 -0.10405 0.26527 4 1PZ 0.25050 -0.09408 -0.03629 -0.27463 -0.14067 5 2 C 1S -0.00121 -0.01458 -0.11652 0.14775 -0.06288 6 1PX -0.24595 -0.20076 0.13359 0.00126 0.13953 7 1PY -0.17968 0.15783 0.03244 -0.26873 -0.03130 8 1PZ -0.04040 0.21668 0.12642 0.24841 0.03862 9 3 C 1S 0.14455 0.03848 0.15614 -0.07246 0.02417 10 1PX -0.08716 0.07219 -0.19028 -0.07093 -0.32627 11 1PY -0.15180 -0.24179 0.12800 0.10722 -0.12432 12 1PZ -0.03866 0.07900 -0.00718 0.14029 -0.05215 13 4 C 1S 0.03634 -0.10329 -0.17992 0.05334 -0.01231 14 1PX 0.01648 0.18619 -0.06557 -0.20771 -0.08134 15 1PY 0.11752 0.02601 -0.18730 -0.01900 0.23687 16 1PZ 0.02516 0.15308 -0.04298 0.07818 0.08043 17 5 C 1S 0.04724 0.08012 0.19701 0.00160 -0.02573 18 1PX -0.01371 -0.17818 0.24310 0.02540 0.00694 19 1PY 0.29316 -0.01637 0.11531 -0.08681 -0.05116 20 1PZ 0.04293 0.10261 0.05707 0.31830 0.06020 21 6 C 1S 0.01008 -0.06689 -0.14953 0.06254 0.01123 22 1PX 0.06776 -0.16309 0.00726 0.01637 -0.09720 23 1PY 0.02703 0.03020 0.05771 0.32795 -0.13631 24 1PZ 0.28445 -0.15452 -0.17361 -0.02808 -0.26965 25 7 H 1S -0.22799 -0.08505 -0.01476 0.09330 -0.21631 26 8 H 1S 0.25954 -0.06972 0.17034 -0.09267 -0.19111 27 9 H 1S 0.15761 -0.10547 -0.13059 0.19590 -0.04838 28 10 C 1S -0.10016 0.01935 -0.06198 -0.01612 0.00075 29 1PX 0.29855 0.03763 0.20734 -0.11207 0.35826 30 1PY -0.06033 -0.18363 0.28703 0.10914 -0.01782 31 1PZ 0.08135 0.02464 0.11836 0.05628 0.13199 32 11 C 1S -0.04699 0.08253 0.02609 -0.03017 -0.00246 33 1PX 0.16367 0.00833 -0.26601 -0.08247 0.26468 34 1PY -0.03909 0.27438 0.14167 -0.23158 -0.07271 35 1PZ 0.05935 0.07287 -0.08127 0.01713 0.13664 36 12 H 1S 0.19784 0.01934 0.22350 0.01196 -0.03186 37 13 H 1S 0.18739 -0.15977 -0.16311 0.07776 -0.21296 38 14 H 1S -0.00130 0.21348 0.03872 -0.16953 0.02911 39 15 S 1S 0.06422 -0.17379 -0.12012 -0.01215 -0.01958 40 1PX 0.04140 -0.05318 -0.04639 0.10783 0.14761 41 1PY -0.01130 -0.23612 0.05983 -0.23034 0.01382 42 1PZ -0.13039 -0.12903 0.13693 -0.09823 0.06164 43 1D 0 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0.00000 41 42 43 44 45 41 1PY 0.81342 42 1PZ 0.00000 1.04204 43 1D 0 0.00000 0.00000 0.04943 44 1D+1 0.00000 0.00000 0.00000 0.09374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02413 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 0.08250 47 1D-2 0.00000 0.11417 48 16 O 1S 0.00000 0.00000 1.88294 49 1PX 0.00000 0.00000 0.00000 1.34706 50 1PY 0.00000 0.00000 0.00000 0.00000 1.68038 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 1.74873 52 17 O 1S 0.00000 1.87986 53 1PX 0.00000 0.00000 1.57593 54 1PY 0.00000 0.00000 0.00000 1.54740 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.56971 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 0.83498 57 19 H 1S 0.00000 0.84098 Gross orbital populations: 1 1 1 C 1S 1.12563 2 1PX 1.05472 3 1PY 1.05586 4 1PZ 1.03297 5 2 C 1S 1.09976 6 1PX 0.84700 7 1PY 1.02017 8 1PZ 0.87114 9 3 C 1S 1.11204 10 1PX 0.97907 11 1PY 0.97447 12 1PZ 0.98294 13 4 C 1S 1.08865 14 1PX 0.92476 15 1PY 0.94847 16 1PZ 0.94807 17 5 C 1S 1.13462 18 1PX 1.06509 19 1PY 1.11799 20 1PZ 1.10515 21 6 C 1S 1.11020 22 1PX 0.97543 23 1PY 0.95555 24 1PZ 1.02086 25 7 H 1S 0.84069 26 8 H 1S 0.83076 27 9 H 1S 0.85079 28 10 C 1S 1.12109 29 1PX 1.04333 30 1PY 1.14201 31 1PZ 1.01356 32 11 C 1S 1.12113 33 1PX 1.11269 34 1PY 1.07475 35 1PZ 1.07556 36 12 H 1S 0.81845 37 13 H 1S 0.84567 38 14 H 1S 0.83813 39 15 S 1S 1.85332 40 1PX 0.74006 41 1PY 0.81342 42 1PZ 1.04204 43 1D 0 0.04943 44 1D+1 0.09374 45 1D-1 0.02413 46 1D+2 0.08250 47 1D-2 0.11417 48 16 O 1S 1.88294 49 1PX 1.34706 50 1PY 1.68038 51 1PZ 1.74873 52 17 O 1S 1.87986 53 1PX 1.57593 54 1PY 1.54740 55 1PZ 1.56971 56 18 H 1S 0.83498 57 19 H 1S 0.84098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838075 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909952 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422857 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062045 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 0.840688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830762 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384126 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818447 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 0.845670 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838126 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812810 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659112 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572909 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834982 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 0.840985 Mulliken charges: 1 1 C -0.269169 2 C 0.161925 3 C -0.048512 4 C 0.090048 5 C -0.422857 6 C -0.062045 7 H 0.159312 8 H 0.169238 9 H 0.149208 10 C -0.319983 11 C -0.384126 12 H 0.181553 13 H 0.154330 14 H 0.161874 15 S 1.187190 16 O -0.659112 17 O -0.572909 18 H 0.165018 19 H 0.159015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099931 2 C 0.311133 3 C -0.048512 4 C 0.090048 5 C -0.241304 6 C 0.092285 10 C -0.001656 11 C -0.057234 15 S 1.187190 16 O -0.659112 17 O -0.572909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6799 Y= 1.0856 Z= 0.5268 Tot= 3.8727 N-N= 3.511735380432D+02 E-N=-6.303173380414D+02 KE=-3.450136932177D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174526 -0.998868 2 O -1.114168 -0.984179 3 O -1.041109 -0.954157 4 O -1.010753 -0.992525 5 O -0.992460 -0.951948 6 O -0.904434 -0.877251 7 O -0.867468 -0.847380 8 O -0.801891 -0.734900 9 O -0.784103 -0.743127 10 O -0.712937 -0.711400 11 O -0.646226 -0.616853 12 O -0.640342 -0.558880 13 O -0.613168 -0.600642 14 O -0.600920 -0.537825 15 O -0.560756 -0.515343 16 O -0.549541 -0.450930 17 O -0.531068 -0.498979 18 O -0.525146 -0.499892 19 O -0.509946 -0.482193 20 O -0.484439 -0.402331 21 O -0.478046 -0.417308 22 O -0.474191 -0.393826 23 O -0.455945 -0.424800 24 O -0.436663 -0.417009 25 O -0.410876 -0.335311 26 O -0.400345 -0.293956 27 O -0.386195 -0.371321 28 O -0.366422 -0.359737 29 O -0.324178 -0.277815 30 V -0.011854 -0.278362 31 V -0.003017 -0.160076 32 V 0.013912 -0.209971 33 V 0.030767 -0.193800 34 V 0.046092 -0.141016 35 V 0.055480 -0.241738 36 V 0.111753 -0.212613 37 V 0.114670 -0.157877 38 V 0.126394 -0.216736 39 V 0.131042 -0.219390 40 V 0.135314 -0.214504 41 V 0.146369 -0.230085 42 V 0.184427 -0.243679 43 V 0.188304 -0.242815 44 V 0.194498 -0.178807 45 V 0.198028 -0.201192 46 V 0.202576 -0.146667 47 V 0.204927 -0.167542 48 V 0.205648 -0.227100 49 V 0.208905 -0.166619 50 V 0.211214 -0.218874 51 V 0.213725 -0.220988 52 V 0.215730 -0.260659 53 V 0.217627 -0.247156 54 V 0.226178 -0.246898 55 V 0.226773 -0.129018 56 V 0.231197 -0.117464 57 V 0.265777 -0.035470 Total kinetic energy from orbitals=-3.450136932177D+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 0.000026706 0.000023640 -0.000041635 2 6 0.000000798 0.000035926 -0.000050247 3 6 -0.000120466 -0.000035772 -0.000029778 4 6 -0.000027976 0.000005096 -0.000028907 5 6 0.000000307 0.000018504 -0.000030304 6 6 -0.000003944 0.000004595 -0.000028032 7 1 0.000021421 -0.000017992 0.000017758 8 1 0.000004024 0.000004925 -0.000006398 9 1 0.000003287 0.000005936 -0.000004613 10 6 0.000065951 -0.000020746 0.000144777 11 6 -0.000016580 -0.000008980 -0.000040869 12 1 -0.000002647 -0.000000614 -0.000003817 13 1 -0.000000755 0.000000632 -0.000002933 14 1 -0.000003544 -0.000001613 -0.000006481 15 16 0.000238718 -0.000028992 0.000089384 16 8 -0.000183926 -0.000085832 0.000052432 17 8 -0.000015680 0.000100141 -0.000047893 18 1 0.000006865 -0.000003318 0.000000124 19 1 0.000007441 0.000004463 0.000017433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238718 RMS 0.000056054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150003 RMS 0.000049915 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.07893764D-05 EMin= 8.47235069D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00593536 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R4 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89113 R5 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R6 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R10 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R11 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R13 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R14 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R16 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R17 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R18 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 A1 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A2 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A3 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A4 1.89578 -0.00005 0.00000 -0.00107 -0.00107 1.89471 A5 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A6 1.90070 -0.00007 0.00000 0.00016 0.00016 1.90086 A7 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A8 1.85084 0.00012 0.00000 0.00087 0.00086 1.85170 A9 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A10 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A11 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19248 0.00002 0.00000 0.00028 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A14 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A15 2.13791 0.00007 0.00000 0.00022 0.00023 2.13814 A16 1.93857 -0.00002 0.00000 0.00029 0.00029 1.93885 A17 1.98340 0.00001 0.00000 0.00005 0.00006 1.98346 A18 1.79784 0.00010 0.00000 0.00123 0.00122 1.79907 A19 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A20 1.82429 -0.00010 0.00000 -0.00165 -0.00165 1.82264 A21 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92561 A22 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A23 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A26 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A27 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A28 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A29 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A31 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A32 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A33 1.94747 -0.00002 0.00000 -0.00112 -0.00111 1.94635 A34 2.04200 -0.00004 0.00000 0.00016 0.00015 2.04215 D1 -0.91233 -0.00002 0.00000 0.00118 0.00118 -0.91114 D2 3.10827 0.00003 0.00000 0.00212 0.00212 3.11039 D3 1.09595 0.00006 0.00000 0.00172 0.00172 1.09767 D4 2.26022 -0.00004 0.00000 -0.00112 -0.00112 2.25911 D5 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D6 -2.01468 0.00004 0.00000 -0.00058 -0.00058 -2.01527 D7 0.00337 -0.00002 0.00000 -0.00412 -0.00412 -0.00075 D8 -3.09972 -0.00001 0.00000 -0.00157 -0.00157 -3.10128 D9 3.11163 0.00000 0.00000 -0.00165 -0.00165 3.10999 D10 0.00855 0.00001 0.00000 0.00091 0.00091 0.00946 D11 0.93125 0.00006 0.00000 0.00550 0.00550 0.93676 D12 -2.20995 0.00007 0.00000 0.00768 0.00768 -2.20227 D13 -3.08472 0.00002 0.00000 0.00473 0.00473 -3.07999 D14 0.05726 0.00003 0.00000 0.00690 0.00690 0.06416 D15 -1.10922 0.00010 0.00000 0.00539 0.00539 -1.10383 D16 2.03276 0.00010 0.00000 0.00756 0.00757 2.04033 D17 -0.93871 0.00003 0.00000 0.00597 0.00597 -0.93273 D18 1.09846 0.00000 0.00000 0.00526 0.00526 1.10372 D19 -3.07828 0.00005 0.00000 0.00559 0.00559 -3.07269 D20 -0.08706 -0.00007 0.00000 -0.00787 -0.00787 -0.09493 D21 3.04459 -0.00005 0.00000 -0.00537 -0.00537 3.03922 D22 3.05413 -0.00008 0.00000 -0.01013 -0.01013 3.04400 D23 -0.09741 -0.00006 0.00000 -0.00763 -0.00763 -0.10504 D24 3.13744 -0.00002 0.00000 -0.00168 -0.00168 3.13576 D25 -0.00510 0.00001 0.00000 -0.00087 -0.00087 -0.00597 D26 -0.00371 -0.00001 0.00000 0.00080 0.00080 -0.00291 D27 3.13694 0.00001 0.00000 0.00161 0.00161 3.13854 D28 -0.80423 0.00003 0.00000 0.00502 0.00502 -0.79921 D29 -3.05970 0.00004 0.00000 0.00454 0.00454 -3.05517 D30 1.14004 -0.00003 0.00000 0.00387 0.00387 1.14391 D31 2.34704 0.00002 0.00000 0.00259 0.00259 2.34963 D32 0.09156 0.00002 0.00000 0.00211 0.00211 0.09367 D33 -1.99188 -0.00005 0.00000 0.00144 0.00144 -1.99044 D34 3.13501 -0.00001 0.00000 -0.00125 -0.00125 3.13376 D35 0.00161 -0.00001 0.00000 -0.00142 -0.00141 0.00019 D36 -0.01747 0.00001 0.00000 0.00149 0.00149 -0.01598 D37 3.13232 0.00001 0.00000 0.00132 0.00132 3.13364 D38 0.88483 0.00003 0.00000 0.00165 0.00164 0.88647 D39 -2.29259 0.00002 0.00000 -0.00073 -0.00073 -2.29332 D40 -3.14024 0.00003 0.00000 0.00208 0.00208 -3.13816 D41 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03476 D42 -1.04249 -0.00003 0.00000 0.00095 0.00095 -1.04154 D43 2.06328 -0.00004 0.00000 -0.00143 -0.00143 2.06186 D44 -3.03728 0.00012 0.00000 0.00655 0.00656 -3.03073 D45 -1.03052 0.00009 0.00000 0.00503 0.00503 -1.02549 D46 -1.00973 0.00010 0.00000 0.00673 0.00673 -1.00300 D47 0.99704 0.00007 0.00000 0.00521 0.00520 1.00224 D48 1.12293 0.00005 0.00000 0.00584 0.00584 1.12876 D49 3.12969 0.00002 0.00000 0.00431 0.00431 3.13400 D50 -0.05169 -0.00006 0.00000 -0.00779 -0.00779 -0.05947 D51 1.88533 -0.00015 0.00000 -0.00907 -0.00907 1.87626 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023073 0.001800 NO RMS Displacement 0.005934 0.001200 NO Predicted change in Energy=-5.400705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073878 -1.510341 1.192237 2 6 0 -0.496436 -1.427254 -0.200927 3 6 0 -1.589866 -0.357292 -0.216462 4 6 0 -1.101685 0.944133 0.306851 5 6 0 0.303509 0.862152 0.844918 6 6 0 0.476877 -0.340149 1.714115 7 1 0 -3.613554 0.134961 -0.668212 8 1 0 0.152056 -2.475044 1.671312 9 1 0 -0.799182 -2.398381 -0.640339 10 6 0 -2.824594 -0.604740 -0.653377 11 6 0 -1.804778 2.080018 0.305537 12 1 0 0.652469 1.797974 1.316958 13 1 0 0.942166 -0.215644 2.685014 14 1 0 -1.433011 3.014865 0.697801 15 16 0 1.324788 0.483341 -0.688081 16 8 0 2.685516 0.235520 -0.232388 17 8 0 0.534305 -0.960489 -1.102467 18 1 0 -2.810356 2.157587 -0.082804 19 1 0 -3.141109 -1.567671 -1.030351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507669 0.000000 3 C 2.466170 1.529918 0.000000 4 C 2.861869 2.499528 1.485222 0.000000 5 C 2.408751 2.641039 2.489667 1.506920 0.000000 6 C 1.343173 2.407596 2.828223 2.474193 1.493682 7 H 4.445834 3.517854 2.131128 2.813360 4.261661 8 H 1.079944 2.241358 3.329092 3.889009 3.441329 9 H 2.215667 1.108073 2.229551 3.487273 3.748732 10 C 3.553525 2.510291 1.332922 2.507880 3.765859 11 C 4.148043 3.777463 2.501830 1.335881 2.493794 12 H 3.360844 3.745137 3.467652 2.196910 1.104697 13 H 2.158366 3.444739 3.853544 3.343361 2.226090 14 H 4.795067 4.627884 3.497417 2.133202 2.769715 15 S 3.012496 2.684129 3.069901 2.662703 1.880584 16 O 3.449382 3.590352 4.316314 3.890476 2.688347 17 O 2.404162 1.446745 2.379276 2.879275 2.677237 18 H 4.837171 4.268403 2.798585 2.131633 3.497853 19 H 3.908878 2.775240 2.129269 3.500931 4.613683 6 7 8 9 10 6 C 0.000000 7 H 4.757398 0.000000 8 H 2.159888 5.144446 0.000000 9 H 3.377587 3.786725 2.500892 0.000000 10 C 4.071209 1.081589 4.214578 2.705478 0.000000 11 C 3.612098 2.828977 5.142289 4.686360 3.027783 12 H 2.181774 4.990537 4.316789 4.852597 4.663177 13 H 1.083808 5.667595 2.599375 4.342188 5.048240 14 H 3.992078 3.861943 5.796487 5.612093 4.106547 15 S 2.677243 4.950655 3.961575 3.580201 4.289813 16 O 2.999725 6.314930 4.170090 4.387137 5.589686 17 O 2.884658 4.311997 3.183370 2.014766 3.407410 18 H 4.502611 2.253630 5.771835 5.011238 2.820675 19 H 4.704118 1.803692 4.355140 2.515316 1.081446 11 12 13 14 15 11 C 0.000000 12 H 2.672187 0.000000 13 H 4.298567 2.451563 0.000000 14 H 1.079824 2.492670 4.475117 0.000000 15 S 3.651142 2.490072 3.465941 3.991834 0.000000 16 O 4.884084 2.995833 3.428418 5.054926 1.456246 17 O 4.086376 3.671062 3.881514 4.786934 1.697416 18 H 1.080746 3.752307 5.232060 1.800374 4.502097 19 H 4.108043 5.588261 5.683752 5.186882 4.926259 16 17 18 19 16 O 0.000000 17 O 2.610591 0.000000 18 H 5.824202 4.684962 0.000000 19 H 6.151244 3.725928 3.858081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173969 -1.345247 1.354299 2 6 0 -0.399184 -1.459308 -0.035503 3 6 0 -1.523413 -0.432374 -0.184386 4 6 0 -1.073215 0.939302 0.164483 5 6 0 0.334028 0.968158 0.702668 6 6 0 0.542855 -0.106297 1.719046 7 1 0 -3.560831 -0.061299 -0.687315 8 1 0 0.280523 -2.237331 1.953558 9 1 0 -0.673636 -2.487394 -0.344596 10 6 0 -2.750591 -0.769769 -0.580466 11 6 0 -1.809193 2.044701 0.019538 12 1 0 0.655721 1.966800 1.048477 13 1 0 1.004764 0.155956 2.663770 14 1 0 -1.464711 3.032732 0.286267 15 16 0 1.365215 0.424214 -0.772924 16 8 0 2.732817 0.276764 -0.294826 17 8 0 0.617056 -1.083285 -0.994114 18 1 0 -2.816790 2.042361 -0.371301 19 1 0 -3.039016 -1.782066 -0.828643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619911 0.9798693 0.8647309 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 351.2048913137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 extra endo ex3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000768 0.000006 0.000021 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340830368253E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9990 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 -0.000156315 0.000045411 0.000129099 2 6 0.000149335 -0.000106390 -0.000100877 3 6 0.000008394 0.000040551 -0.000109896 4 6 0.000014885 0.000026572 0.000233416 5 6 -0.000125545 0.000119382 -0.000091333 6 6 0.000142369 -0.000107124 -0.000027527 7 1 0.000002110 -0.000001944 -0.000001826 8 1 0.000024563 0.000000474 -0.000006547 9 1 0.000030612 -0.000001674 -0.000018215 10 6 -0.000078118 -0.000041785 0.000110244 11 6 0.000040863 0.000013274 -0.000062886 12 1 -0.000044119 0.000005428 0.000004761 13 1 -0.000021507 -0.000002402 0.000011483 14 1 0.000000212 -0.000000003 -0.000013031 15 16 0.000058366 -0.000092150 -0.000024531 16 8 0.000023646 -0.000015597 0.000029706 17 8 -0.000080551 0.000112414 -0.000025381 18 1 0.000009194 0.000000220 -0.000021547 19 1 0.000001607 0.000005343 -0.000015112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233416 RMS 0.000071608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087613 RMS 0.000028893 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.44D-06 DEPred=-5.40D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8109D-02 Trust test= 1.38D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14081 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20773 0.21707 Eigenvalues --- 0.24998 0.25033 0.28141 0.29059 0.30020 Eigenvalues --- 0.31330 0.32309 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59149 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.54653609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61105 -0.61105 Iteration 1 RMS(Cart)= 0.00701651 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R4 2.89113 0.00008 -0.00028 0.00031 0.00003 2.89115 R5 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R6 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R9 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R11 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R12 2.08758 -0.00001 -0.00001 -0.00003 -0.00004 2.08754 R13 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R16 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R17 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R18 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 A1 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A2 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A3 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A4 1.89471 -0.00006 -0.00066 -0.00127 -0.00193 1.89278 A5 2.00589 0.00001 0.00011 0.00022 0.00033 2.00621 A6 1.90086 0.00002 0.00010 0.00106 0.00115 1.90201 A7 1.99723 0.00002 -0.00006 0.00037 0.00031 1.99755 A8 1.85170 0.00001 0.00053 -0.00002 0.00050 1.85221 A9 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A10 1.95446 0.00000 -0.00022 -0.00026 -0.00049 1.95397 A11 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A12 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93885 0.00000 0.00018 0.00039 0.00057 1.93942 A17 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A18 1.79907 0.00004 0.00075 0.00039 0.00114 1.80020 A19 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A20 1.82264 -0.00004 -0.00101 -0.00084 -0.00185 1.82079 A21 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A22 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A26 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A27 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A28 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A29 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A30 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A31 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A33 1.94635 0.00001 -0.00068 0.00019 -0.00049 1.94586 A34 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 D1 -0.91114 -0.00003 0.00072 -0.00198 -0.00125 -0.91239 D2 3.11039 -0.00002 0.00130 -0.00155 -0.00025 3.11014 D3 1.09767 -0.00004 0.00105 -0.00212 -0.00107 1.09659 D4 2.25911 0.00000 -0.00068 -0.00019 -0.00087 2.25824 D5 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00241 D6 -2.01527 0.00000 -0.00036 -0.00033 -0.00069 -2.01596 D7 -0.00075 0.00004 -0.00252 0.00163 -0.00089 -0.00164 D8 -3.10128 0.00002 -0.00096 -0.00011 -0.00106 -3.10235 D9 3.10999 0.00000 -0.00101 -0.00029 -0.00130 3.10869 D10 0.00946 -0.00002 0.00056 -0.00203 -0.00147 0.00798 D11 0.93676 0.00004 0.00336 0.00262 0.00598 0.94274 D12 -2.20227 0.00005 0.00469 0.00513 0.00982 -2.19246 D13 -3.07999 0.00002 0.00289 0.00211 0.00501 -3.07499 D14 0.06416 0.00003 0.00422 0.00462 0.00884 0.07300 D15 -1.10383 0.00003 0.00330 0.00202 0.00532 -1.09850 D16 2.04033 0.00004 0.00462 0.00453 0.00916 2.04949 D17 -0.93273 0.00005 0.00365 0.00289 0.00654 -0.92619 D18 1.10372 0.00000 0.00321 0.00193 0.00513 1.10885 D19 -3.07269 0.00003 0.00342 0.00224 0.00565 -3.06704 D20 -0.09493 -0.00002 -0.00481 -0.00278 -0.00759 -0.10251 D21 3.03922 -0.00006 -0.00328 -0.00668 -0.00996 3.02926 D22 3.04400 -0.00003 -0.00619 -0.00539 -0.01157 3.03243 D23 -0.10504 -0.00007 -0.00466 -0.00929 -0.01395 -0.11898 D24 3.13576 0.00000 -0.00103 -0.00125 -0.00228 3.13348 D25 -0.00597 -0.00002 -0.00053 -0.00225 -0.00278 -0.00875 D26 -0.00291 0.00001 0.00049 0.00161 0.00210 -0.00081 D27 3.13854 -0.00001 0.00098 0.00062 0.00160 3.14014 D28 -0.79921 0.00000 0.00307 0.00204 0.00510 -0.79410 D29 -3.05517 0.00000 0.00277 0.00174 0.00451 -3.05065 D30 1.14391 -0.00003 0.00236 0.00143 0.00379 1.14770 D31 2.34963 0.00004 0.00158 0.00583 0.00742 2.35704 D32 0.09367 0.00004 0.00129 0.00554 0.00683 0.10050 D33 -1.99044 0.00001 0.00088 0.00522 0.00610 -1.98434 D34 3.13376 0.00003 -0.00076 0.00266 0.00189 3.13565 D35 0.00019 0.00000 -0.00086 0.00108 0.00021 0.00041 D36 -0.01598 -0.00001 0.00091 -0.00161 -0.00070 -0.01669 D37 3.13364 -0.00004 0.00081 -0.00319 -0.00239 3.13125 D38 0.88647 0.00001 0.00100 -0.00139 -0.00038 0.88609 D39 -2.29332 0.00003 -0.00045 0.00023 -0.00022 -2.29355 D40 -3.13816 -0.00001 0.00127 -0.00147 -0.00020 -3.13835 D41 -0.03476 0.00001 -0.00018 0.00014 -0.00003 -0.03480 D42 -1.04154 -0.00002 0.00058 -0.00157 -0.00099 -1.04253 D43 2.06186 0.00001 -0.00087 0.00004 -0.00083 2.06103 D44 -3.03073 0.00001 0.00401 0.00163 0.00564 -3.02509 D45 -1.02549 0.00003 0.00307 0.00174 0.00482 -1.02067 D46 -1.00300 0.00001 0.00411 0.00189 0.00600 -0.99700 D47 1.00224 0.00003 0.00318 0.00201 0.00519 1.00742 D48 1.12876 0.00001 0.00357 0.00182 0.00539 1.13415 D49 3.13400 0.00003 0.00263 0.00194 0.00457 3.13857 D50 -0.05947 -0.00005 -0.00476 -0.00295 -0.00770 -0.06717 D51 1.87626 -0.00005 -0.00554 -0.00292 -0.00847 1.86779 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028979 0.001800 NO RMS Displacement 0.007015 0.001200 NO Predicted change in Energy=-3.311035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074306 -1.511330 1.187692 2 6 0 -0.494646 -1.424862 -0.206000 3 6 0 -1.590255 -0.357048 -0.216286 4 6 0 -1.101683 0.944892 0.305659 5 6 0 0.302185 0.862484 0.846954 6 6 0 0.475174 -0.342117 1.713456 7 1 0 -3.618473 0.130140 -0.652877 8 1 0 0.153594 -2.477350 1.663909 9 1 0 -0.795489 -2.394938 -0.649021 10 6 0 -2.827628 -0.607606 -0.643902 11 6 0 -1.802665 2.082031 0.298221 12 1 0 0.649035 1.797611 1.321868 13 1 0 0.938380 -0.219755 2.685623 14 1 0 -1.430324 3.017688 0.687961 15 16 0 1.329010 0.486425 -0.682950 16 8 0 2.686425 0.231033 -0.221590 17 8 0 0.535011 -0.952747 -1.106062 18 1 0 -2.806487 2.160217 -0.094499 19 1 0 -3.144477 -1.571222 -1.018820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.464607 1.529932 0.000000 4 C 2.862510 2.499205 1.485321 0.000000 5 C 2.408947 2.641138 2.489793 1.506863 0.000000 6 C 1.343199 2.407738 2.826681 2.474826 1.493926 7 H 4.440579 3.517958 2.131111 2.813689 4.261148 8 H 1.079936 2.241541 3.327434 3.890026 3.441509 9 H 2.216037 1.108071 2.229778 3.487067 3.748817 10 C 3.548616 2.510472 1.332939 2.508148 3.765574 11 C 4.150472 3.776699 2.501788 1.335857 2.493751 12 H 3.361162 3.745227 3.467405 2.196548 1.104677 13 H 2.158376 3.444899 3.851483 3.344022 2.226362 14 H 4.798504 4.627193 3.497440 2.133223 2.769795 15 S 3.010749 2.684440 3.074301 2.663796 1.880531 16 O 3.441667 3.586285 4.316927 3.890675 2.687958 17 O 2.405322 1.446788 2.379772 2.876241 2.676480 18 H 4.839756 4.267299 2.798335 2.131548 3.497754 19 H 3.902928 2.775555 2.129292 3.501155 4.613406 6 7 8 9 10 6 C 0.000000 7 H 4.751895 0.000000 8 H 2.159882 5.137605 0.000000 9 H 3.377863 3.787516 2.501438 0.000000 10 C 4.066464 1.081567 4.208280 2.706321 0.000000 11 C 3.614960 2.830481 5.145872 4.685608 3.028579 12 H 2.182201 4.989159 4.317145 4.852682 4.662244 13 H 1.083808 5.659763 2.599331 4.342530 5.041724 14 H 3.996354 3.863130 5.801440 5.611333 4.107198 15 S 2.675496 4.960386 3.958953 3.580070 4.298380 16 O 2.993749 6.320438 4.160009 4.382025 5.593429 17 O 2.885504 4.316185 3.184750 2.014704 3.411752 18 H 4.505516 2.256617 5.775907 5.010095 2.821903 19 H 4.698714 1.803668 4.346881 2.516547 1.081439 11 12 13 14 15 11 C 0.000000 12 H 2.672000 0.000000 13 H 4.302468 2.452206 0.000000 14 H 1.079810 2.492822 4.481344 0.000000 15 S 3.649115 2.490155 3.463894 3.987557 0.000000 16 O 4.883474 2.997897 3.422098 5.053746 1.456247 17 O 4.080026 3.670466 3.882893 4.779688 1.697255 18 H 1.080741 3.752094 5.236160 1.800368 4.500021 19 H 4.108687 5.587360 5.676185 5.187438 4.935464 16 17 18 19 16 O 0.000000 17 O 2.610021 0.000000 18 H 5.823228 4.677544 0.000000 19 H 6.154926 3.732125 3.859047 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173875 -1.351690 1.345000 2 6 0 -0.399560 -1.457979 -0.045481 3 6 0 -1.525104 -0.431124 -0.184808 4 6 0 -1.072905 0.939498 0.166036 5 6 0 0.333612 0.965488 0.706099 6 6 0 0.542187 -0.114653 1.716844 7 1 0 -3.567060 -0.059992 -0.668867 8 1 0 0.281371 -2.247194 1.938953 9 1 0 -0.673415 -2.484298 -0.360907 10 6 0 -2.755543 -0.768255 -0.570930 11 6 0 -1.805949 2.046504 0.018729 12 1 0 0.654501 1.962470 1.057337 13 1 0 1.003299 0.142487 2.663361 14 1 0 -1.459733 3.033963 0.285277 15 16 0 1.368237 0.428036 -0.769399 16 8 0 2.733111 0.271097 -0.286548 17 8 0 0.614797 -1.074728 -1.003287 18 1 0 -2.812222 2.046302 -0.375496 19 1 0 -3.045471 -1.780011 -0.819532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647852 0.9797878 0.8640392 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 351.2230046069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 extra endo ex3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001850 0.000014 0.000440 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868883038E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9990 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 -0.000026717 0.000051335 0.000019274 2 6 0.000106566 -0.000067844 -0.000072759 3 6 -0.000048522 0.000019938 0.000009087 4 6 0.000073197 -0.000021360 0.000050707 5 6 -0.000080732 0.000007536 0.000041247 6 6 0.000022508 -0.000046360 -0.000018576 7 1 -0.000002493 0.000001950 0.000008775 8 1 -0.000011211 0.000002952 0.000000501 9 1 0.000032719 0.000015547 -0.000003813 10 6 0.000011648 0.000009058 0.000039428 11 6 0.000053056 0.000048555 -0.000132460 12 1 -0.000027389 -0.000014699 0.000029913 13 1 -0.000007563 0.000004028 -0.000006545 14 1 -0.000019143 -0.000009751 0.000032629 15 16 -0.000073220 -0.000108925 -0.000098519 16 8 0.000097395 0.000042480 0.000011498 17 8 -0.000093382 0.000063428 0.000085539 18 1 -0.000013869 -0.000007782 0.000019418 19 1 0.000007151 0.000009913 -0.000015346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132460 RMS 0.000048926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100579 RMS 0.000025307 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.85D-06 DEPred=-3.31D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1567D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14168 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18127 0.20765 0.21832 Eigenvalues --- 0.25001 0.25068 0.28116 0.29082 0.30083 Eigenvalues --- 0.31337 0.32309 0.32811 0.33168 0.34399 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37384 0.51666 0.58148 0.59151 Eigenvalues --- 0.93680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95045005D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19754 -0.20277 0.00523 Iteration 1 RMS(Cart)= 0.00275507 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R4 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R5 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R6 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R13 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R16 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R17 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R18 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A2 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A3 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A4 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A5 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A7 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A8 1.85221 -0.00003 0.00010 0.00008 0.00017 1.85238 A9 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A10 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A11 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A16 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80020 -0.00004 0.00022 -0.00065 -0.00043 1.79978 A19 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A20 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A21 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A22 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A23 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A26 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A27 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A28 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A29 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94638 A34 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 D1 -0.91239 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D2 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D3 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D4 2.25824 0.00001 -0.00017 -0.00058 -0.00075 2.25750 D5 -0.00241 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D6 -2.01596 -0.00002 -0.00013 -0.00065 -0.00079 -2.01674 D7 -0.00164 0.00001 -0.00015 -0.00030 -0.00045 -0.00210 D8 -3.10235 0.00001 -0.00020 -0.00035 -0.00055 -3.10290 D9 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D10 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D11 0.94274 0.00001 0.00115 0.00161 0.00276 0.94550 D12 -2.19246 0.00000 0.00190 0.00149 0.00339 -2.18907 D13 -3.07499 0.00001 0.00096 0.00157 0.00253 -3.07246 D14 0.07300 0.00001 0.00171 0.00145 0.00316 0.07616 D15 -1.09850 0.00000 0.00102 0.00163 0.00265 -1.09585 D16 2.04949 -0.00001 0.00177 0.00150 0.00328 2.05276 D17 -0.92619 0.00003 0.00126 0.00050 0.00176 -0.92443 D18 1.10885 0.00000 0.00099 0.00009 0.00108 1.10993 D19 -3.06704 0.00001 0.00109 0.00038 0.00147 -3.06557 D20 -0.10251 -0.00002 -0.00146 -0.00232 -0.00378 -0.10629 D21 3.02926 -0.00003 -0.00194 -0.00292 -0.00486 3.02440 D22 3.03243 -0.00002 -0.00223 -0.00220 -0.00443 3.02800 D23 -0.11898 -0.00002 -0.00272 -0.00279 -0.00550 -0.12449 D24 3.13348 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D25 -0.00875 -0.00001 -0.00055 -0.00045 -0.00099 -0.00975 D26 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00080 D27 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D28 -0.79410 0.00002 0.00098 0.00182 0.00280 -0.79131 D29 -3.05065 0.00002 0.00087 0.00170 0.00257 -3.04809 D30 1.14770 0.00002 0.00073 0.00173 0.00246 1.15016 D31 2.35704 0.00002 0.00145 0.00239 0.00385 2.36089 D32 0.10050 0.00002 0.00134 0.00228 0.00362 0.10411 D33 -1.98434 0.00002 0.00120 0.00231 0.00351 -1.98083 D34 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D35 0.00041 0.00002 0.00005 0.00122 0.00126 0.00167 D36 -0.01669 -0.00004 -0.00015 -0.00164 -0.00179 -0.01848 D37 3.13125 0.00002 -0.00048 0.00057 0.00009 3.13134 D38 0.88609 -0.00001 -0.00008 -0.00028 -0.00037 0.88572 D39 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29382 D40 -3.13835 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D41 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D42 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D43 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D44 -3.02509 -0.00006 0.00108 -0.00073 0.00035 -3.02474 D45 -1.02067 -0.00002 0.00093 -0.00010 0.00082 -1.01984 D46 -0.99700 -0.00004 0.00115 -0.00056 0.00059 -0.99641 D47 1.00742 -0.00001 0.00100 0.00006 0.00106 1.00849 D48 1.13415 -0.00003 0.00103 -0.00047 0.00056 1.13471 D49 3.13857 0.00001 0.00088 0.00016 0.00104 3.13961 D50 -0.06717 -0.00001 -0.00148 -0.00046 -0.00194 -0.06911 D51 1.86779 0.00001 -0.00163 -0.00017 -0.00180 1.86599 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011697 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-5.954343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074457 -1.512103 1.186093 2 6 0 -0.493980 -1.424234 -0.207677 3 6 0 -1.590415 -0.357148 -0.215726 4 6 0 -1.101465 0.945056 0.305178 5 6 0 0.301573 0.862275 0.848202 6 6 0 0.474374 -0.343324 1.713445 7 1 0 -3.620097 0.128655 -0.646687 8 1 0 0.153788 -2.478619 1.661275 9 1 0 -0.793913 -2.393842 -0.652234 10 6 0 -2.828707 -0.608526 -0.640033 11 6 0 -1.801254 2.082918 0.294360 12 1 0 0.647500 1.796963 1.324608 13 1 0 0.936670 -0.221833 2.686136 14 1 0 -1.429058 3.018731 0.683841 15 16 0 1.329848 0.487937 -0.681238 16 8 0 2.686850 0.231618 -0.219036 17 8 0 0.535181 -0.949944 -1.106986 18 1 0 -2.804574 2.161173 -0.099644 19 1 0 -3.145786 -1.572210 -1.014541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 2.463903 1.530003 0.000000 4 C 2.862942 2.499119 1.485310 0.000000 5 C 2.409030 2.641194 2.489689 1.506733 0.000000 6 C 1.343160 2.407651 2.825817 2.475158 1.493979 7 H 4.438569 3.518068 2.131042 2.813549 4.260561 8 H 1.079928 2.241498 3.326562 3.890529 3.441584 9 H 2.216073 1.108030 2.230040 3.487043 3.748826 10 C 3.546766 2.510630 1.332890 2.508068 3.765203 11 C 4.151826 3.776390 2.501712 1.335871 2.493710 12 H 3.361173 3.745262 3.467144 2.196330 1.104658 13 H 2.158318 3.444805 3.850360 3.344337 2.226352 14 H 4.800133 4.626998 3.497401 2.133267 2.769910 15 S 3.010497 2.684587 3.075518 2.663318 1.880603 16 O 3.440864 3.586035 4.317597 3.890389 2.688172 17 O 2.405515 1.446679 2.379897 2.874690 2.676093 18 H 4.840961 4.266810 2.798142 2.131526 3.497671 19 H 3.900816 2.775789 2.129240 3.501076 4.613113 6 7 8 9 10 6 C 0.000000 7 H 4.749492 0.000000 8 H 2.159858 5.134859 0.000000 9 H 3.377812 3.788183 2.501529 0.000000 10 C 4.064423 1.081562 4.205775 2.707007 0.000000 11 C 3.616481 2.830707 5.147647 4.685313 3.028633 12 H 2.182199 4.988150 4.317140 4.852672 4.661567 13 H 1.083792 5.656384 2.599294 4.342494 5.038948 14 H 3.998318 3.863094 5.803588 5.611101 4.107146 15 S 2.675320 4.963087 3.958654 3.579924 4.300874 16 O 2.993340 6.322267 4.159008 4.381371 5.595038 17 O 2.885571 4.317590 3.185212 2.014480 3.413262 18 H 4.506806 2.257313 5.777579 5.009618 2.822027 19 H 4.696555 1.803671 4.343818 2.517469 1.081426 11 12 13 14 15 11 C 0.000000 12 H 2.671999 0.000000 13 H 4.304498 2.452125 0.000000 14 H 1.079801 2.493069 4.484096 0.000000 15 S 3.646856 2.490495 3.463751 3.984962 0.000000 16 O 4.882004 2.998681 3.421808 5.052117 1.456291 17 O 4.076881 3.670254 3.883184 4.776576 1.697133 18 H 1.080747 3.752061 5.237958 1.800361 4.497935 19 H 4.108643 5.586767 5.673180 5.187330 4.938279 16 17 18 19 16 O 0.000000 17 O 2.610407 0.000000 18 H 5.821785 4.674158 0.000000 19 H 6.156806 3.734338 3.858965 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173034 -1.356189 1.340285 2 6 0 -0.400283 -1.457597 -0.050563 3 6 0 -1.525815 -0.429989 -0.185126 4 6 0 -1.072059 0.939641 0.167532 5 6 0 0.333769 0.963131 0.709141 6 6 0 0.541493 -0.120522 1.716376 7 1 0 -3.568974 -0.056853 -0.662213 8 1 0 0.279966 -2.253687 1.931308 9 1 0 -0.674146 -2.482706 -0.369751 10 6 0 -2.757495 -0.765702 -0.568348 11 6 0 -1.803059 2.047893 0.019323 12 1 0 0.654634 1.958811 1.064019 13 1 0 1.002115 0.133362 2.663992 14 1 0 -1.456133 3.034607 0.287669 15 16 0 1.369070 0.429841 -0.767483 16 8 0 2.733522 0.269912 -0.284288 17 8 0 0.613647 -1.070860 -1.007256 18 1 0 -2.808912 2.049292 -0.375990 19 1 0 -3.048525 -1.776702 -0.818672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654364 0.9798855 0.8638733 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 351.2296918827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 extra endo ex3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001228 0.000029 0.000340 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876690386E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 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 -0.000016745 -0.000001091 0.000029574 2 6 0.000036109 -0.000029796 -0.000053547 3 6 -0.000004828 -0.000001914 -0.000024700 4 6 0.000023504 0.000002622 0.000012490 5 6 -0.000007827 -0.000019484 0.000078304 6 6 0.000019680 0.000026629 -0.000003255 7 1 -0.000008421 0.000001473 0.000009119 8 1 -0.000003899 -0.000003132 0.000004602 9 1 0.000003890 0.000008656 -0.000004479 10 6 -0.000017833 -0.000001568 -0.000006139 11 6 -0.000003678 0.000009089 0.000002245 12 1 -0.000004617 -0.000012869 0.000024722 13 1 0.000005783 0.000005088 -0.000001328 14 1 0.000001951 0.000000545 -0.000010690 15 16 -0.000032331 -0.000074621 -0.000087722 16 8 0.000033099 0.000039380 0.000000294 17 8 -0.000026388 0.000045926 0.000053659 18 1 0.000003488 0.000003724 -0.000019042 19 1 -0.000000937 0.000001342 -0.000004106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087722 RMS 0.000026505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057165 RMS 0.000016268 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.81D-07 DEPred=-5.95D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03464 0.04938 0.05121 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14166 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21014 0.21552 Eigenvalues --- 0.24945 0.25040 0.28062 0.29033 0.30749 Eigenvalues --- 0.31250 0.32017 0.32808 0.33168 0.34243 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51980 0.58138 0.59464 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.15728779D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45477 -0.32755 -0.31946 0.19224 Iteration 1 RMS(Cart)= 0.00201104 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R4 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R5 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R6 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R15 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R16 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R17 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R18 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A2 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A3 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A4 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A5 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A6 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A7 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A8 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A9 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A12 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A17 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A18 1.79978 -0.00004 -0.00029 -0.00054 -0.00082 1.79896 A19 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A21 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A22 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A26 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A29 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D2 3.10995 -0.00001 -0.00053 0.00013 -0.00039 3.10956 D3 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D4 2.25750 0.00000 -0.00024 -0.00022 -0.00046 2.25703 D5 -0.00302 0.00000 -0.00023 -0.00017 -0.00039 -0.00341 D6 -2.01674 -0.00001 -0.00033 -0.00019 -0.00053 -2.01727 D7 -0.00210 0.00001 0.00047 -0.00025 0.00023 -0.00187 D8 -3.10290 0.00001 -0.00009 0.00013 0.00005 -3.10285 D9 3.10869 0.00000 0.00015 0.00007 0.00023 3.10891 D10 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 D11 0.94550 -0.00001 0.00096 0.00060 0.00156 0.94706 D12 -2.18907 -0.00001 0.00131 0.00076 0.00207 -2.18700 D13 -3.07246 0.00000 0.00088 0.00061 0.00149 -3.07097 D14 0.07616 0.00000 0.00123 0.00077 0.00200 0.07817 D15 -1.09585 -0.00001 0.00085 0.00070 0.00154 -1.09431 D16 2.05276 -0.00001 0.00120 0.00086 0.00205 2.05482 D17 -0.92443 0.00001 0.00048 -0.00014 0.00035 -0.92409 D18 1.10993 0.00001 0.00013 -0.00018 -0.00005 1.10988 D19 -3.06557 0.00000 0.00031 -0.00019 0.00012 -3.06545 D20 -0.10629 -0.00001 -0.00117 -0.00103 -0.00220 -0.10850 D21 3.02440 -0.00002 -0.00244 -0.00126 -0.00370 3.02070 D22 3.02800 -0.00001 -0.00154 -0.00120 -0.00274 3.02526 D23 -0.12449 -0.00002 -0.00281 -0.00142 -0.00423 -0.12872 D24 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D25 -0.00975 0.00000 -0.00064 0.00003 -0.00061 -0.01036 D26 -0.00080 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D27 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13984 D28 -0.79131 0.00000 0.00096 0.00085 0.00181 -0.78950 D29 -3.04809 0.00000 0.00087 0.00078 0.00165 -3.04644 D30 1.15016 0.00001 0.00086 0.00088 0.00174 1.15190 D31 2.36089 0.00001 0.00219 0.00107 0.00327 2.36416 D32 0.10411 0.00001 0.00211 0.00100 0.00310 0.10721 D33 -1.98083 0.00002 0.00209 0.00110 0.00320 -1.97764 D34 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D35 0.00167 -0.00001 0.00087 -0.00057 0.00030 0.00197 D36 -0.01848 0.00000 -0.00119 0.00036 -0.00083 -0.01931 D37 3.13134 -0.00002 -0.00052 -0.00082 -0.00133 3.13000 D38 0.88572 -0.00002 -0.00053 -0.00018 -0.00071 0.88501 D39 -2.29382 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D40 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D41 -0.03488 -0.00001 0.00001 -0.00024 -0.00023 -0.03511 D42 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D43 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D44 -3.02474 -0.00004 -0.00038 -0.00062 -0.00100 -3.02574 D45 -1.01984 -0.00002 0.00002 -0.00033 -0.00031 -1.02015 D46 -0.99641 -0.00003 -0.00026 -0.00050 -0.00076 -0.99717 D47 1.00849 -0.00001 0.00014 -0.00021 -0.00006 1.00842 D48 1.13471 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D49 3.13961 0.00000 0.00022 -0.00029 -0.00007 3.13954 D50 -0.06911 0.00001 -0.00036 0.00024 -0.00013 -0.06924 D51 1.86599 0.00001 -0.00015 0.00021 0.00005 1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008579 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-2.889211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074406 -1.512889 1.185336 2 6 0 -0.493661 -1.423973 -0.208554 3 6 0 -1.590605 -0.357310 -0.215250 4 6 0 -1.101431 0.944974 0.305367 5 6 0 0.301112 0.861866 0.849575 6 6 0 0.474039 -0.344472 1.713705 7 1 0 -3.621256 0.127670 -0.642530 8 1 0 0.153716 -2.479775 1.659782 9 1 0 -0.793037 -2.393202 -0.654236 10 6 0 -2.829456 -0.609096 -0.637670 11 6 0 -1.800189 2.083462 0.291825 12 1 0 0.646524 1.796099 1.327223 13 1 0 0.936089 -0.223662 2.686595 14 1 0 -1.427767 3.019540 0.680426 15 16 0 1.329657 0.489334 -0.680316 16 8 0 2.686980 0.233882 -0.218503 17 8 0 0.535273 -0.948216 -1.107206 18 1 0 -2.802702 2.162081 -0.104184 19 1 0 -3.146701 -1.572769 -1.012051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 2.463589 1.530066 0.000000 4 C 2.863221 2.499082 1.485354 0.000000 5 C 2.409065 2.641280 2.489746 1.506716 0.000000 6 C 1.343160 2.407663 2.825560 2.475519 1.493947 7 H 4.437392 3.518207 2.131037 2.813541 4.260327 8 H 1.079933 2.241538 3.326147 3.890853 3.441617 9 H 2.216175 1.108000 2.230175 3.487028 3.748877 10 C 3.545788 2.510798 1.332887 2.508093 3.765115 11 C 4.152856 3.776174 2.501683 1.335889 2.493762 12 H 3.361079 3.745330 3.467151 2.196349 1.104648 13 H 2.158329 3.444825 3.850033 3.344764 2.226255 14 H 4.801498 4.626840 3.497409 2.133304 2.770052 15 S 3.010849 2.684733 3.075877 2.662586 1.880759 16 O 3.442022 3.586790 4.318246 3.890006 2.688405 17 O 2.405619 1.446591 2.379939 2.873731 2.675859 18 H 4.842109 4.266421 2.798007 2.131526 3.497695 19 H 3.899696 2.776035 2.129241 3.501108 4.613081 6 7 8 9 10 6 C 0.000000 7 H 4.748284 0.000000 8 H 2.159869 5.133208 0.000000 9 H 3.377857 3.788635 2.501702 0.000000 10 C 4.063505 1.081571 4.204407 2.707455 0.000000 11 C 3.617834 2.830976 5.148998 4.685072 3.028733 12 H 2.182009 4.987738 4.317007 4.852706 4.661353 13 H 1.083790 5.654724 2.599327 4.342572 5.037721 14 H 4.000139 3.863226 5.805402 5.610881 4.107203 15 S 2.675566 4.964249 3.959104 3.579878 4.301929 16 O 2.994165 6.323363 4.160447 4.382003 5.596194 17 O 2.885445 4.318586 3.185511 2.014342 3.414216 18 H 4.508277 2.258024 5.779170 5.009183 2.822189 19 H 4.695553 1.803675 4.342131 2.518110 1.081420 11 12 13 14 15 11 C 0.000000 12 H 2.672271 0.000000 13 H 4.306387 2.451770 0.000000 14 H 1.079792 2.493560 4.486747 0.000000 15 S 3.644480 2.490887 3.464008 3.982078 0.000000 16 O 4.880171 2.998875 3.422654 5.049664 1.456315 17 O 4.074646 3.670162 3.883112 4.774122 1.697007 18 H 1.080757 3.752336 5.240113 1.800359 4.495153 19 H 4.108675 5.586594 5.671794 5.187342 4.939646 16 17 18 19 16 O 0.000000 17 O 2.610937 0.000000 18 H 5.819590 4.671410 0.000000 19 H 6.158372 3.735780 3.858972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171779 -1.360356 1.336748 2 6 0 -0.401331 -1.457390 -0.054534 3 6 0 -1.526371 -0.428699 -0.185609 4 6 0 -1.071066 0.939834 0.169486 5 6 0 0.334314 0.960693 0.712319 6 6 0 0.541165 -0.126043 1.716358 7 1 0 -3.570122 -0.053033 -0.658130 8 1 0 0.277849 -2.259596 1.925282 9 1 0 -0.675643 -2.481340 -0.376933 10 6 0 -2.758927 -0.762647 -0.567542 11 6 0 -1.799995 2.049399 0.020733 12 1 0 0.655646 1.955037 1.070473 13 1 0 1.001829 0.124841 2.664750 14 1 0 -1.451895 3.035400 0.290139 15 16 0 1.369283 0.431111 -0.766071 16 8 0 2.733891 0.269722 -0.283729 17 8 0 0.612681 -1.068183 -1.010004 18 1 0 -2.805063 2.052696 -0.376587 19 1 0 -3.051103 -1.772840 -0.819758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654122 0.9799935 0.8638252 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 351.2281202684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 extra endo ex3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001115 0.000001 0.000370 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880390468E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9990 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 0.000007198 -0.000015590 0.000003037 2 6 -0.000018121 0.000017349 0.000000262 3 6 0.000002321 -0.000010188 0.000000117 4 6 0.000006759 0.000014662 -0.000030846 5 6 -0.000003236 -0.000022232 0.000067387 6 6 -0.000005531 0.000032294 -0.000014055 7 1 -0.000001347 0.000002135 -0.000002735 8 1 -0.000001949 0.000000609 0.000000791 9 1 -0.000007682 0.000001140 -0.000000913 10 6 -0.000007107 -0.000005218 0.000007271 11 6 0.000009267 -0.000007791 -0.000007798 12 1 0.000000784 -0.000004712 0.000003801 13 1 0.000008513 -0.000001931 0.000002427 14 1 -0.000000683 -0.000002557 0.000004299 15 16 0.000010233 -0.000034047 -0.000033987 16 8 -0.000027911 0.000019319 -0.000007937 17 8 0.000028733 0.000016836 0.000012451 18 1 -0.000000454 -0.000000790 0.000001314 19 1 0.000000214 0.000000712 -0.000004887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067387 RMS 0.000015705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031920 RMS 0.000007781 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.70D-07 DEPred=-2.89D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03577 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10672 0.11615 0.12301 Eigenvalues --- 0.14084 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17899 0.20810 0.21302 Eigenvalues --- 0.24961 0.25044 0.28104 0.28825 0.30710 Eigenvalues --- 0.31337 0.32048 0.32816 0.33167 0.34136 Eigenvalues --- 0.35551 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51966 0.58227 0.59402 Eigenvalues --- 0.94187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.84271717D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28503 -0.25303 -0.13423 0.11796 -0.01573 Iteration 1 RMS(Cart)= 0.00036764 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R4 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R5 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R6 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R16 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R17 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R18 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A2 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A3 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A4 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A5 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A6 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A7 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A8 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A9 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A17 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A18 1.79896 -0.00002 -0.00034 -0.00014 -0.00048 1.79848 A19 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A20 1.82066 0.00001 0.00019 -0.00001 0.00019 1.82084 A21 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A26 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A29 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D2 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D3 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D4 2.25703 0.00000 -0.00008 0.00007 -0.00002 2.25702 D5 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D6 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D7 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D8 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D9 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D10 0.00793 0.00000 0.00017 -0.00001 0.00016 0.00809 D11 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D12 -2.18700 0.00000 -0.00018 0.00029 0.00011 -2.18689 D13 -3.07097 0.00000 0.00007 0.00007 0.00014 -3.07082 D14 0.07817 0.00000 -0.00012 0.00023 0.00011 0.07828 D15 -1.09431 0.00000 0.00006 0.00013 0.00019 -1.09412 D16 2.05482 0.00000 -0.00013 0.00029 0.00016 2.05498 D17 -0.92409 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D18 1.10988 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D19 -3.06545 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D20 -0.10850 -0.00001 -0.00010 -0.00019 -0.00029 -0.10879 D21 3.02070 0.00000 -0.00028 -0.00009 -0.00036 3.02034 D22 3.02526 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D23 -0.12872 0.00000 -0.00008 -0.00025 -0.00033 -0.12905 D24 3.13189 0.00000 -0.00007 0.00010 0.00004 3.13192 D25 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D26 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D27 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D28 -0.78950 0.00001 0.00016 0.00021 0.00038 -0.78912 D29 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D30 1.15190 0.00001 0.00025 0.00018 0.00043 1.15232 D31 2.36416 0.00000 0.00034 0.00011 0.00045 2.36461 D32 0.10721 0.00000 0.00034 -0.00002 0.00031 0.10753 D33 -1.97764 0.00001 0.00042 0.00008 0.00050 -1.97714 D34 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D35 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00203 D36 -0.01931 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D37 3.13000 0.00000 -0.00011 0.00009 -0.00003 3.12998 D38 0.88501 -0.00001 -0.00015 -0.00021 -0.00035 0.88466 D39 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D40 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D41 -0.03511 0.00000 -0.00007 -0.00012 -0.00018 -0.03529 D42 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D43 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D44 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D45 -1.02015 -0.00001 -0.00048 -0.00016 -0.00063 -1.02079 D46 -0.99717 -0.00001 -0.00071 -0.00009 -0.00079 -0.99796 D47 1.00842 0.00000 -0.00043 -0.00010 -0.00053 1.00790 D48 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D49 3.13954 0.00000 -0.00039 -0.00008 -0.00046 3.13908 D50 -0.06924 0.00001 0.00057 0.00021 0.00077 -0.06847 D51 1.86604 0.00000 0.00068 0.00011 0.00080 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002354 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-4.654964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074306 -1.513086 1.185454 2 6 0 -0.493715 -1.424043 -0.208450 3 6 0 -1.590638 -0.357369 -0.215156 4 6 0 -1.101379 0.944920 0.305391 5 6 0 0.301041 0.861696 0.849903 6 6 0 0.474058 -0.344708 1.713835 7 1 0 -3.621280 0.127702 -0.642427 8 1 0 0.153569 -2.480001 1.659847 9 1 0 -0.793140 -2.393217 -0.654215 10 6 0 -2.829517 -0.609113 -0.637544 11 6 0 -1.799946 2.083506 0.291472 12 1 0 0.646452 1.795836 1.327721 13 1 0 0.936313 -0.224009 2.686654 14 1 0 -1.427523 3.019551 0.680145 15 16 0 1.329249 0.489575 -0.680425 16 8 0 2.686901 0.235128 -0.219088 17 8 0 0.535374 -0.948303 -1.106946 18 1 0 -2.802356 2.162209 -0.104781 19 1 0 -3.146775 -1.572731 -1.012057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 4.437419 3.518226 2.131047 2.813557 4.260328 8 H 1.079933 2.241552 3.326178 3.890955 3.441612 9 H 2.216185 1.107998 2.230124 3.486979 3.748875 10 C 3.545797 2.510818 1.332895 2.508108 3.765125 11 C 4.153011 3.776117 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158326 3.444805 3.850164 3.344995 2.226202 14 H 4.801628 4.626784 3.497393 2.133285 2.770034 15 S 3.011152 2.684752 3.075634 2.662166 1.880848 16 O 3.443057 3.587378 4.318380 3.889724 2.688431 17 O 2.405548 1.446599 2.380004 2.873665 2.675868 18 H 4.842281 4.266354 2.797985 2.131515 3.497689 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 4.748361 0.000000 8 H 2.159885 5.133231 0.000000 9 H 3.377846 3.788608 2.501734 0.000000 10 C 4.063557 1.081577 4.204406 2.707423 0.000000 11 C 3.618070 2.831006 5.149201 4.684980 3.028743 12 H 2.181910 4.987754 4.316946 4.852696 4.661373 13 H 1.083800 5.654921 2.599330 4.342565 5.037863 14 H 4.000346 3.863232 5.805579 5.610795 4.107200 15 S 2.675792 4.963883 3.959480 3.579904 4.301661 16 O 2.994842 6.323283 4.161742 4.382718 5.596313 17 O 2.885289 4.318719 3.185439 2.014371 3.414364 18 H 4.508535 2.258079 5.779405 5.009066 2.822198 19 H 4.695632 1.803677 4.342175 2.518105 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306812 2.451630 0.000000 14 H 1.079790 2.493633 4.487146 0.000000 15 S 3.643770 2.491020 3.464220 3.981422 0.000000 16 O 4.879444 2.998643 3.423259 5.048774 1.456295 17 O 4.074452 3.670182 3.882879 4.773942 1.696954 18 H 1.080758 3.752408 5.240590 1.800364 4.494355 19 H 4.108674 5.586624 5.671959 5.187333 4.939421 16 17 18 19 16 O 0.000000 17 O 2.611105 0.000000 18 H 5.818819 4.671195 0.000000 19 H 6.158647 3.735925 3.858957 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171277 -1.361354 1.336231 2 6 0 -0.401732 -1.457390 -0.055165 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169951 5 6 0 0.334553 0.960016 0.713197 6 6 0 0.541118 -0.127376 1.716508 7 1 0 -3.570051 -0.051706 -0.658256 8 1 0 0.277005 -2.260961 1.924266 9 1 0 -0.676372 -2.481054 -0.378190 10 6 0 -2.759103 -0.761647 -0.567949 11 6 0 -1.799090 2.049831 0.021329 12 1 0 0.656153 1.954013 1.072056 13 1 0 1.002003 0.122779 2.664996 14 1 0 -1.450719 3.035570 0.291333 15 16 0 1.369111 0.431232 -0.765879 16 8 0 2.733944 0.270149 -0.284133 17 8 0 0.612608 -1.067985 -1.010219 18 1 0 -2.804033 2.053678 -0.376304 19 1 0 -3.051572 -1.771589 -0.820835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 0.8638627 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 351.2264857798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 extra endo ex3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 -0.000001 0.000105 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880979630E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 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 0.000010271 -0.000009796 -0.000004553 2 6 -0.000018951 0.000011543 0.000011783 3 6 0.000001563 -0.000003750 -0.000004737 4 6 -0.000000461 -0.000004708 -0.000006003 5 6 -0.000003579 -0.000006563 0.000028349 6 6 -0.000005734 0.000017781 -0.000012753 7 1 0.000000245 -0.000000731 0.000001837 8 1 -0.000000706 0.000002426 -0.000000765 9 1 -0.000001470 -0.000000650 -0.000002693 10 6 0.000006164 0.000001869 -0.000003711 11 6 -0.000006245 0.000001838 0.000004995 12 1 0.000000451 -0.000000575 -0.000002522 13 1 0.000003233 -0.000002486 0.000002369 14 1 0.000001409 0.000001913 -0.000000732 15 16 0.000019491 -0.000014843 -0.000003533 16 8 -0.000022847 0.000004448 -0.000007262 17 8 0.000017038 0.000001998 -0.000000995 18 1 0.000000928 0.000001186 -0.000002384 19 1 -0.000000799 -0.000000899 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028349 RMS 0.000008402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024378 RMS 0.000003845 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.89D-08 DEPred=-4.65D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.79D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12307 Eigenvalues --- 0.14189 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20507 0.21314 Eigenvalues --- 0.24975 0.25051 0.28107 0.28680 0.30397 Eigenvalues --- 0.31435 0.32159 0.32817 0.33167 0.33889 Eigenvalues --- 0.35541 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51874 0.58407 0.59602 Eigenvalues --- 0.93832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.05227507D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11384 -0.08260 -0.07354 0.04153 0.00077 Iteration 1 RMS(Cart)= 0.00006847 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A2 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A3 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A4 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A5 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A8 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A9 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A26 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A29 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D2 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D3 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D4 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D5 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D6 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D7 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D8 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D9 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D10 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D11 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D12 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D13 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D14 0.07828 0.00000 -0.00007 0.00012 0.00005 0.07833 D15 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D16 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D17 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D18 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D19 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D20 -0.10879 0.00000 0.00006 -0.00005 0.00001 -0.10877 D21 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D22 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D23 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D24 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D25 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D26 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D27 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13973 D28 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D29 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D30 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D31 2.36461 0.00000 -0.00002 0.00008 0.00006 2.36467 D32 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D33 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D34 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D35 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D36 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D37 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D38 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D39 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D40 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D41 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D42 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D43 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D44 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D45 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D46 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D47 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D48 1.13322 0.00000 -0.00013 -0.00001 -0.00015 1.13308 D49 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00017 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.976628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0808 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = 0.0 ! ! R20 R(15,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,17) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1416 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5851 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4164 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6929 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4292 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.8765 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.6462 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.6843 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5745 -DE/DX = 0.0 ! ! A34 A(2,17,15) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 62.7759 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 129.3175 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.1944 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.7654 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.1348 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -125.2993 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -175.9453 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 4.4849 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -62.6885 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -52.9815 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 63.5585 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -175.6715 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0528 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.3941 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 179.446 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2133 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 66.0233 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4819 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -113.2815 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.6625 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 0.1163 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -1.1194 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 179.3344 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -131.4791 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.0222 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -59.729 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) -173.4138 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -58.4868 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -57.1788 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 57.7482 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) 64.9288 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 179.8558 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) -3.9228 -DE/DX = 0.0 ! ! D51 D(16,15,17,2) 106.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074306 -1.513086 1.185454 2 6 0 -0.493715 -1.424043 -0.208450 3 6 0 -1.590638 -0.357369 -0.215156 4 6 0 -1.101379 0.944920 0.305391 5 6 0 0.301041 0.861696 0.849903 6 6 0 0.474058 -0.344708 1.713835 7 1 0 -3.621280 0.127702 -0.642427 8 1 0 0.153569 -2.480001 1.659847 9 1 0 -0.793140 -2.393217 -0.654215 10 6 0 -2.829517 -0.609113 -0.637544 11 6 0 -1.799946 2.083506 0.291472 12 1 0 0.646452 1.795836 1.327721 13 1 0 0.936313 -0.224009 2.686654 14 1 0 -1.427523 3.019551 0.680145 15 16 0 1.329249 0.489575 -0.680425 16 8 0 2.686901 0.235128 -0.219088 17 8 0 0.535374 -0.948303 -1.106946 18 1 0 -2.802356 2.162209 -0.104781 19 1 0 -3.146775 -1.572731 -1.012057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 4.437419 3.518226 2.131047 2.813557 4.260328 8 H 1.079933 2.241552 3.326178 3.890955 3.441612 9 H 2.216185 1.107998 2.230124 3.486979 3.748875 10 C 3.545797 2.510818 1.332895 2.508108 3.765125 11 C 4.153011 3.776117 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158326 3.444805 3.850164 3.344995 2.226202 14 H 4.801628 4.626784 3.497393 2.133285 2.770034 15 S 3.011152 2.684752 3.075634 2.662166 1.880848 16 O 3.443057 3.587378 4.318380 3.889724 2.688431 17 O 2.405548 1.446599 2.380004 2.873665 2.675868 18 H 4.842281 4.266354 2.797985 2.131515 3.497689 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 4.748361 0.000000 8 H 2.159885 5.133231 0.000000 9 H 3.377846 3.788608 2.501734 0.000000 10 C 4.063557 1.081577 4.204406 2.707423 0.000000 11 C 3.618070 2.831006 5.149201 4.684980 3.028743 12 H 2.181910 4.987754 4.316946 4.852696 4.661373 13 H 1.083800 5.654921 2.599330 4.342565 5.037863 14 H 4.000346 3.863232 5.805579 5.610795 4.107200 15 S 2.675792 4.963883 3.959480 3.579904 4.301661 16 O 2.994842 6.323283 4.161742 4.382718 5.596313 17 O 2.885289 4.318719 3.185439 2.014371 3.414364 18 H 4.508535 2.258079 5.779405 5.009066 2.822198 19 H 4.695632 1.803677 4.342175 2.518105 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306812 2.451630 0.000000 14 H 1.079790 2.493633 4.487146 0.000000 15 S 3.643770 2.491020 3.464220 3.981422 0.000000 16 O 4.879444 2.998643 3.423259 5.048774 1.456295 17 O 4.074452 3.670182 3.882879 4.773942 1.696954 18 H 1.080758 3.752408 5.240590 1.800364 4.494355 19 H 4.108674 5.586624 5.671959 5.187333 4.939421 16 17 18 19 16 O 0.000000 17 O 2.611105 0.000000 18 H 5.818819 4.671195 0.000000 19 H 6.158647 3.735925 3.858957 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171277 -1.361354 1.336231 2 6 0 -0.401732 -1.457390 -0.055165 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169951 5 6 0 0.334553 0.960016 0.713197 6 6 0 0.541118 -0.127376 1.716508 7 1 0 -3.570051 -0.051706 -0.658256 8 1 0 0.277005 -2.260961 1.924266 9 1 0 -0.676372 -2.481054 -0.378190 10 6 0 -2.759103 -0.761647 -0.567949 11 6 0 -1.799090 2.049831 0.021329 12 1 0 0.656153 1.954013 1.072056 13 1 0 1.002003 0.122779 2.664996 14 1 0 -1.450719 3.035570 0.291333 15 16 0 1.369111 0.431232 -0.765879 16 8 0 2.733944 0.270149 -0.284133 17 8 0 0.612608 -1.067985 -1.010219 18 1 0 -2.804033 2.053678 -0.376304 19 1 0 -3.051572 -1.771589 -0.820835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 26 8 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 27 9 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 28 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 29 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 30 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 31 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 32 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 33 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 34 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 35 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 36 12 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 37 13 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 38 14 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 39 15 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 40 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 41 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 42 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 43 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 44 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 45 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 46 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 47 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 48 16 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 49 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 50 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 51 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 52 17 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 53 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 54 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 55 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 56 18 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 57 19 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 26 8 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 27 9 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 28 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 29 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 30 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 31 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 32 11 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 33 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 34 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 35 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 36 12 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 37 13 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 38 14 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 39 15 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 40 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 41 1PY 0.01820 -0.13262 -0.11650 -0.06664 0.01444 42 1PZ -0.03874 -0.08170 -0.07736 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1.02210 25 7 H 1S 0.84058 26 8 H 1S 0.83068 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01453 32 11 C 1S 1.12111 33 1PX 1.11305 34 1PY 1.07411 35 1PZ 1.07628 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83819 39 15 S 1S 1.85309 40 1PX 0.73960 41 1PY 0.81735 42 1PZ 1.03851 43 1D 0 0.04855 44 1D+1 0.09433 45 1D-1 0.02514 46 1D+2 0.08312 47 1D-2 0.11280 48 16 O 1S 1.88290 49 1PX 1.34887 50 1PY 1.68104 51 1PZ 1.74679 52 17 O 1S 1.87966 53 1PX 1.57570 54 1PY 1.55202 55 1PZ 1.56532 56 18 H 1S 0.83486 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422855 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 0.840579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818491 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 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572709 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 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 0.841006 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422855 6 C -0.062008 7 H 0.159421 8 H 0.169317 9 H 0.149294 10 C -0.320848 11 C -0.384550 12 H 0.181509 13 H 0.154399 14 H 0.161806 15 S 1.187507 16 O -0.659602 17 O -0.572709 18 H 0.165137 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 10 C -0.002433 11 C -0.057606 15 S 1.187507 16 O -0.659602 17 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264857798D+02 E-N=-6.304227938381D+02 KE=-3.450288717059D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288717059D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|18-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.0743064033,-1.5130855867,1.185 454342|C,-0.4937149086,-1.4240432399,-0.2084495495|C,-1.590637786,-0.3 573689808,-0.2151557132|C,-1.1013793123,0.9449204056,0.3053914357|C,0. 3010405917,0.8616960058,0.8499032107|C,0.4740576675,-0.3447075816,1.71 383534|H,-3.6212799465,0.1277015346,-0.6424269827|H,0.1535691767,-2.48 00006905,1.6598473739|H,-0.7931396278,-2.3932174695,-0.6542145829|C,-2 .829517062,-0.6091128829,-0.6375435634|C,-1.7999458229,2.0835061107,0. 2914721302|H,0.6464516461,1.7958359099,1.3277209088|H,0.9363125655,-0. 2240086771,2.6866535896|H,-1.4275233605,3.019551334,0.6801448051|S,1.3 292487057,0.4895753085,-0.6804249723|O,2.6869011065,0.2351278492,-0.21 90882349|O,0.535373734,-0.9483028383,-1.1069461079|H,-2.8023564389,2.1 62209104,-0.1047808348|H,-3.1467753315,-1.5727306153,-1.0120565943||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.783e-009|RMSF=8. 402e-006|Dipole=-1.4275659,0.4469763,0.26165|PG=C01 [X(C8H8O2S1)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 21:35:27 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 extra endo ex3 pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0743064033,-1.5130855867,1.185454342 C,0,-0.4937149086,-1.4240432399,-0.2084495495 C,0,-1.590637786,-0.3573689808,-0.2151557132 C,0,-1.1013793123,0.9449204056,0.3053914357 C,0,0.3010405917,0.8616960058,0.8499032107 C,0,0.4740576675,-0.3447075816,1.71383534 H,0,-3.6212799465,0.1277015346,-0.6424269827 H,0,0.1535691767,-2.4800006905,1.6598473739 H,0,-0.7931396278,-2.3932174695,-0.6542145829 C,0,-2.829517062,-0.6091128829,-0.6375435634 C,0,-1.7999458229,2.0835061107,0.2914721302 H,0,0.6464516461,1.7958359099,1.3277209088 H,0,0.9363125655,-0.2240086771,2.6866535896 H,0,-1.4275233605,3.019551334,0.6801448051 S,0,1.3292487057,0.4895753085,-0.6804249723 O,0,2.6869011065,0.2351278492,-0.2190882349 O,0,0.535373734,-0.9483028383,-1.1069461079 H,0,-2.8023564389,2.162209104,-0.1047808348 H,0,-3.1467753315,-1.5727306153,-1.0120565943 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1182 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.7454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 109.0027 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.475 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 106.1416 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.2986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5186 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1861 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 103.0452 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5908 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5851 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.4164 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6929 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.4292 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.3277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.1604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 62.7759 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 129.3175 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.1944 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -115.5789 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -177.7654 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.1348 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.2705 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -125.2993 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -175.9453 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 4.4849 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -62.6885 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 117.7417 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -52.9815 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 63.5585 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -175.6715 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.2329 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 173.0528 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 173.3202 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -7.3941 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 179.446 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -0.6043 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.0629 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.8868 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2133 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.5343 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 66.0233 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 135.4819 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 6.1609 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) -113.2815 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.6625 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) 0.1163 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -1.1194 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) 179.3344 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.6873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -131.4791 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -179.8558 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -2.0222 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -59.729 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) 118.1046 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) -173.4138 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) -58.4868 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) -57.1788 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) 57.7482 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) 64.9288 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) 179.8558 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) -3.9228 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) 106.9621 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 0.074306 -1.513086 1.185454 2 6 0 -0.493715 -1.424043 -0.208450 3 6 0 -1.590638 -0.357369 -0.215156 4 6 0 -1.101379 0.944920 0.305391 5 6 0 0.301041 0.861696 0.849903 6 6 0 0.474058 -0.344708 1.713835 7 1 0 -3.621280 0.127702 -0.642427 8 1 0 0.153569 -2.480001 1.659847 9 1 0 -0.793140 -2.393217 -0.654215 10 6 0 -2.829517 -0.609113 -0.637544 11 6 0 -1.799946 2.083506 0.291472 12 1 0 0.646452 1.795836 1.327721 13 1 0 0.936313 -0.224009 2.686654 14 1 0 -1.427523 3.019551 0.680145 15 16 0 1.329249 0.489575 -0.680425 16 8 0 2.686901 0.235128 -0.219088 17 8 0 0.535374 -0.948303 -1.106946 18 1 0 -2.802356 2.162209 -0.104781 19 1 0 -3.146775 -1.572731 -1.012057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 4.437419 3.518226 2.131047 2.813557 4.260328 8 H 1.079933 2.241552 3.326178 3.890955 3.441612 9 H 2.216185 1.107998 2.230124 3.486979 3.748875 10 C 3.545797 2.510818 1.332895 2.508108 3.765125 11 C 4.153011 3.776117 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158326 3.444805 3.850164 3.344995 2.226202 14 H 4.801628 4.626784 3.497393 2.133285 2.770034 15 S 3.011152 2.684752 3.075634 2.662166 1.880848 16 O 3.443057 3.587378 4.318380 3.889724 2.688431 17 O 2.405548 1.446599 2.380004 2.873665 2.675868 18 H 4.842281 4.266354 2.797985 2.131515 3.497689 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 4.748361 0.000000 8 H 2.159885 5.133231 0.000000 9 H 3.377846 3.788608 2.501734 0.000000 10 C 4.063557 1.081577 4.204406 2.707423 0.000000 11 C 3.618070 2.831006 5.149201 4.684980 3.028743 12 H 2.181910 4.987754 4.316946 4.852696 4.661373 13 H 1.083800 5.654921 2.599330 4.342565 5.037863 14 H 4.000346 3.863232 5.805579 5.610795 4.107200 15 S 2.675792 4.963883 3.959480 3.579904 4.301661 16 O 2.994842 6.323283 4.161742 4.382718 5.596313 17 O 2.885289 4.318719 3.185439 2.014371 3.414364 18 H 4.508535 2.258079 5.779405 5.009066 2.822198 19 H 4.695632 1.803677 4.342175 2.518105 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306812 2.451630 0.000000 14 H 1.079790 2.493633 4.487146 0.000000 15 S 3.643770 2.491020 3.464220 3.981422 0.000000 16 O 4.879444 2.998643 3.423259 5.048774 1.456295 17 O 4.074452 3.670182 3.882879 4.773942 1.696954 18 H 1.080758 3.752408 5.240590 1.800364 4.494355 19 H 4.108674 5.586624 5.671959 5.187333 4.939421 16 17 18 19 16 O 0.000000 17 O 2.611105 0.000000 18 H 5.818819 4.671195 0.000000 19 H 6.158647 3.735925 3.858957 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171277 -1.361354 1.336231 2 6 0 -0.401732 -1.457390 -0.055165 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169951 5 6 0 0.334553 0.960016 0.713197 6 6 0 0.541118 -0.127376 1.716508 7 1 0 -3.570051 -0.051706 -0.658256 8 1 0 0.277005 -2.260961 1.924266 9 1 0 -0.676372 -2.481054 -0.378190 10 6 0 -2.759103 -0.761647 -0.567949 11 6 0 -1.799090 2.049831 0.021329 12 1 0 0.656153 1.954013 1.072056 13 1 0 1.002003 0.122779 2.664996 14 1 0 -1.450719 3.035570 0.291333 15 16 0 1.369111 0.431232 -0.765879 16 8 0 2.733944 0.270149 -0.284133 17 8 0 0.612608 -1.067985 -1.010219 18 1 0 -2.804033 2.053678 -0.376304 19 1 0 -3.051572 -1.771589 -0.820835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.323667374260 -2.572586096046 2.525110033606 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.759163168440 -2.754068234111 -0.104246963473 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 -2.884562630083 -0.809362282380 -0.351107105697 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 -2.023292248695 1.776196295597 0.321160359121 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 0.632213898761 1.814168241003 1.347746986022 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 1.022563948208 -0.240705187039 3.243729711808 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 -6.746417930889 -0.097709477443 -1.243923541039 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 0.523463585856 -4.272596733106 3.636335336464 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 -1.278157179784 -4.688512950063 -0.714675881615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.213948889649 -1.439303687448 -1.073268527664 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 -3.399786642196 3.873620045619 0.040306509699 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 1.239950140214 3.692549634905 2.025892674182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.893511805960 0.232018109547 5.036113044703 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 -2.741461973002 5.736396891570 0.550540187387 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 2.587245125027 0.814910301407 -1.447302228848 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 5.166405154377 0.510507632201 -0.536934425129 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 1.157660935116 -2.018199637238 -1.909036710010 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 -5.298854170715 3.880888784087 -0.711110665901 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 -5.766634847008 -3.347817612883 -1.551152432028 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 351.2264857798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra endo\ksg115 extra endo ex3 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880979645E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 26 8 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 27 9 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 28 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 29 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 30 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 31 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 32 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 33 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 34 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 35 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 36 12 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 37 13 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 38 14 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 39 15 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 40 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 41 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 42 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 43 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 44 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 45 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 46 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 47 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 48 16 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 49 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 50 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 51 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 52 17 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 53 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 54 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 55 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 56 18 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 57 19 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 26 8 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 27 9 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 28 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 29 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 30 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 31 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 32 11 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 33 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 34 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 35 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 36 12 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 37 13 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 38 14 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 39 15 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 40 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 41 1PY 0.01820 -0.13262 -0.11650 -0.06664 0.01444 42 1PZ -0.03874 -0.08170 -0.07736 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1.02210 25 7 H 1S 0.84058 26 8 H 1S 0.83068 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01453 32 11 C 1S 1.12111 33 1PX 1.11305 34 1PY 1.07411 35 1PZ 1.07628 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83819 39 15 S 1S 1.85309 40 1PX 0.73960 41 1PY 0.81735 42 1PZ 1.03851 43 1D 0 0.04855 44 1D+1 0.09433 45 1D-1 0.02514 46 1D+2 0.08312 47 1D-2 0.11280 48 16 O 1S 1.88290 49 1PX 1.34887 50 1PY 1.68104 51 1PZ 1.74679 52 17 O 1S 1.87966 53 1PX 1.57570 54 1PY 1.55202 55 1PZ 1.56532 56 18 H 1S 0.83486 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422855 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 0.840579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818491 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 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572709 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 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 0.841006 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422855 6 C -0.062008 7 H 0.159421 8 H 0.169317 9 H 0.149294 10 C -0.320848 11 C -0.384550 12 H 0.181509 13 H 0.154399 14 H 0.161806 15 S 1.187507 16 O -0.659602 17 O -0.572709 18 H 0.165137 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 10 C -0.002433 11 C -0.057606 15 S 1.187507 16 O -0.659602 17 O -0.572709 APT charges: 1 1 C -0.387701 2 C 0.368123 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005142 7 H 0.174688 8 H 0.204253 9 H 0.105456 10 C -0.411256 11 C -0.514757 12 H 0.174033 13 H 0.172483 14 H 0.210540 15 S 1.476253 16 O -0.775104 17 O -0.777550 18 H 0.186285 19 H 0.206537 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183448 2 C 0.473579 3 C -0.057781 4 C 0.227688 5 C -0.413285 6 C 0.177625 10 C -0.030031 11 C -0.117933 15 S 1.476253 16 O -0.775104 17 O -0.777550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264857798D+02 E-N=-6.304227937955D+02 KE=-3.450288717016D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474128 -0.393865 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288717016D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6208 -0.2295 -0.1782 0.6662 0.9595 1.2896 Low frequencies --- 61.5196 114.7518 173.0967 Diagonal vibrational polarizability: 21.1069526 26.0207868 22.2791262 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 -- 61.5196 114.7518 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.09 0.09 0.13 -0.07 0.20 0.00 0.03 2 6 0.01 0.01 -0.09 0.03 0.06 -0.05 0.03 0.00 0.10 3 6 -0.03 -0.02 0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 4 6 0.01 -0.01 -0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 5 6 -0.02 -0.02 0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 6 6 -0.03 -0.07 -0.02 0.03 0.16 -0.10 0.13 0.01 0.06 7 1 -0.13 -0.08 0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 8 1 0.04 -0.09 -0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 9 1 0.03 0.02 -0.16 0.07 0.03 0.00 0.06 -0.01 0.12 10 6 -0.10 -0.06 0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 11 6 0.09 0.01 -0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.05 -0.03 0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 13 1 -0.04 -0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 14 1 0.11 0.03 -0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 15 16 0.03 0.05 0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 16 8 0.00 -0.02 0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 17 8 -0.02 0.10 -0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 18 1 0.13 0.02 -0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 19 1 -0.13 -0.07 0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 4 5 6 A A A Frequencies -- 217.1313 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 2 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 3 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 4 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 5 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 6 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 7 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 8 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 9 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 10 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 11 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 12 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 13 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 14 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 15 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 16 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 17 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 18 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 19 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 2 6 0.10 -0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 0.11 -0.02 0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 4 6 0.07 0.00 0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 5 6 0.04 0.00 0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 6 6 -0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 7 1 0.18 0.23 0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 8 1 0.05 0.02 0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 9 1 0.09 -0.05 0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 10 6 0.09 0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 11 6 -0.04 -0.08 -0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 0.14 -0.01 -0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 13 1 -0.63 0.12 0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 14 1 -0.16 -0.03 -0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 15 16 -0.01 -0.09 -0.03 0.02 -0.14 0.11 0.00 0.02 0.05 16 8 0.00 0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 17 8 -0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 18 1 -0.04 -0.22 -0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 19 1 -0.03 0.17 -0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7507 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 2 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 3 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 4 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 6 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 7 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 8 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 13 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 14 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 15 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 16 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 17 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 18 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 19 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 2 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 3 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 4 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 5 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 6 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 7 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 8 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 9 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 10 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 11 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 12 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 13 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 14 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 15 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 16 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 17 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 18 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 19 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.4944 699.5867 752.8090 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 2 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 6 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 7 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 8 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 11 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 13 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 14 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 15 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 16 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 17 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 18 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 19 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 2 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 4 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 5 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 6 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 7 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 8 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 9 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 11 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 13 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 14 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 15 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 18 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 19 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 22 23 24 A A A Frequencies -- 930.1072 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 7 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 8 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 9 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 10 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 13 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 14 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 18 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 19 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1027.2302 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1029 35.1285 108.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 4 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 8 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 10 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 12 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 13 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 14 1 -0.14 0.06 0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 15 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 19 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 28 29 30 A A A Frequencies -- 1069.4482 1076.7638 1086.2637 Red. masses -- 1.7458 4.2552 1.6084 Frc consts -- 1.1764 2.9067 1.1182 IR Inten -- 36.4400 180.4219 53.6621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 2 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 5 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 6 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 7 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 8 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 9 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 13 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 14 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 15 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 16 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 17 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 18 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 19 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4119 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1240 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 4 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 8 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 13 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 14 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 15 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 18 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.2813 1230.0016 1262.9241 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1101 42.6328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 4 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 7 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 8 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 11 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 13 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 14 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 15 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.2796 1313.6126 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9224 7.3902 18.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 2 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 3 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 4 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 5 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 6 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 7 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 8 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 11 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 12 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 13 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 14 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 19 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 40 41 42 A A A Frequencies -- 1350.1956 1734.3112 1790.8077 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 3 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 4 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 5 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 6 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 7 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 8 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 10 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 11 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 12 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 13 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 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 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 19 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9757 2706.3467 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 8 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 12 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 13 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 14 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4582 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1013 70.6766 107.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 9 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 13 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 14 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -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 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 19 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.3575 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4929 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.05 -0.01 -0.45 0.39 -0.05 -0.25 0.21 -0.03 8 1 -0.08 0.76 -0.49 0.01 -0.06 0.04 0.01 -0.06 0.04 9 1 0.02 0.05 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 10 6 0.01 0.00 0.00 0.05 0.02 0.02 0.03 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.05 0.01 12 1 -0.02 -0.06 -0.02 0.00 -0.01 0.00 0.01 0.04 0.01 13 1 -0.16 -0.09 -0.34 0.01 0.01 0.02 0.02 0.01 0.05 14 1 0.01 0.03 0.01 -0.11 -0.32 -0.09 0.21 0.58 0.16 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 -0.03 0.00 -0.01 0.29 0.00 0.12 -0.56 0.00 -0.22 19 1 -0.02 -0.07 -0.02 -0.17 -0.59 -0.15 -0.09 -0.31 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1083.810351841.480752089.15274 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857719 -105.591301 Total V=0 0.100061D+17 16.000265 36.841971 Vib (Bot) 0.221756D-59 -59.654125 -137.358699 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 Vib (Bot) 2 0.178299D+01 0.251148 0.578289 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912076D+00 -0.039969 -0.092032 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074572 Vib (V=0) 1 0.389314D+01 0.590300 1.359217 Vib (V=0) 2 0.235177D+01 0.371394 0.855166 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010272 -0.000009796 -0.000004553 2 6 -0.000018950 0.000011543 0.000011782 3 6 0.000001563 -0.000003751 -0.000004736 4 6 -0.000000460 -0.000004708 -0.000006005 5 6 -0.000003578 -0.000006563 0.000028348 6 6 -0.000005735 0.000017781 -0.000012753 7 1 0.000000245 -0.000000731 0.000001837 8 1 -0.000000706 0.000002426 -0.000000765 9 1 -0.000001470 -0.000000650 -0.000002693 10 6 0.000006164 0.000001869 -0.000003711 11 6 -0.000006246 0.000001837 0.000004996 12 1 0.000000451 -0.000000575 -0.000002522 13 1 0.000003233 -0.000002486 0.000002369 14 1 0.000001409 0.000001913 -0.000000732 15 16 0.000019486 -0.000014845 -0.000003534 16 8 -0.000022846 0.000004449 -0.000007261 17 8 0.000017039 0.000001999 -0.000000994 18 1 0.000000928 0.000001185 -0.000002383 19 1 -0.000000799 -0.000000898 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028348 RMS 0.000008401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024376 RMS 0.000003845 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007151 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A4 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A8 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A9 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A26 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A29 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D2 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D3 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D4 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D5 -0.00339 0.00000 0.00000 0.00004 0.00004 -0.00335 D6 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D7 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D8 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D9 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D10 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D11 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D12 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D13 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D14 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D15 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D16 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D17 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D18 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D19 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D20 -0.10879 0.00000 0.00000 0.00000 0.00000 -0.10879 D21 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D22 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D23 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D24 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D25 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D26 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D27 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D28 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D29 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D30 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D31 2.36461 0.00000 0.00000 0.00008 0.00008 2.36468 D32 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D33 -1.97714 0.00000 0.00000 0.00000 0.00000 -1.97713 D34 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D35 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D36 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D37 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D38 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D39 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D40 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D41 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D42 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D43 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D44 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D45 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D46 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D47 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D48 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D49 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.201360D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0808 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = 0.0 ! ! R20 R(15,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,17) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1416 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5851 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4164 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6929 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4292 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.8765 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.6462 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.6843 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5745 -DE/DX = 0.0 ! ! A34 A(2,17,15) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 62.7759 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 129.3175 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.1944 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.7654 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.1348 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -125.2993 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -175.9453 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 4.4849 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -62.6885 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -52.9815 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 63.5585 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -175.6715 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0528 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.3941 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 179.446 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2133 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 66.0233 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4819 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -113.2815 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.6625 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 0.1163 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -1.1194 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 179.3344 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -131.4791 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.0222 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -59.729 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) -173.4138 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -58.4868 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -57.1788 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 57.7482 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) 64.9288 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 179.8558 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) -3.9228 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 21:35:32 2017.