Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16412. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq. 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 -1.58973 -0.35765 -0.21625 C -1.10212 0.94289 0.3101 C 0.30431 0.86121 0.84447 C 0.47919 -0.34 1.7149 C 0.07244 -1.51042 1.19655 C -0.49801 -1.42962 -0.19671 C -2.82236 -0.60216 -0.66106 C -1.8056 2.07854 0.31173 H 0.94638 -0.21431 2.68473 H 0.14975 -2.47425 1.67757 H -0.80186 -2.40143 -0.63386 H -3.13842 -1.56395 -1.04137 H -1.4336 3.0128 0.70519 H 0.65463 1.79748 1.31463 H -3.60968 0.13925 -0.68029 H -2.81178 2.15646 -0.07503 S 1.31977 0.48187 -0.69255 O 0.53338 -0.96646 -1.09926 O 0.53818 1.64522 -1.08829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 estimate D2E/DX2 ! ! R2 R(1,6) 1.5302 estimate D2E/DX2 ! ! R3 R(1,7) 1.333 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,8) 1.3359 estimate D2E/DX2 ! ! R6 R(3,4) 1.4937 estimate D2E/DX2 ! ! R7 R(3,14) 1.1047 estimate D2E/DX2 ! ! R8 R(3,17) 1.8808 estimate D2E/DX2 ! ! R9 R(4,5) 1.3431 estimate D2E/DX2 ! ! R10 R(4,9) 1.0838 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,10) 1.08 estimate D2E/DX2 ! ! R13 R(6,11) 1.1081 estimate D2E/DX2 ! ! R14 R(6,18) 1.4467 estimate D2E/DX2 ! ! R15 R(7,12) 1.0815 estimate D2E/DX2 ! ! R16 R(7,15) 1.0816 estimate D2E/DX2 ! ! R17 R(8,13) 1.0798 estimate D2E/DX2 ! ! R18 R(8,16) 1.0808 estimate D2E/DX2 ! ! R19 R(17,18) 1.6975 estimate D2E/DX2 ! ! R20 R(17,19) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0031 estimate D2E/DX2 ! ! A2 A(2,1,7) 125.6199 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3769 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.6217 estimate D2E/DX2 ! ! A5 A(1,2,8) 124.8825 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4932 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.0724 estimate D2E/DX2 ! ! A8 A(2,3,14) 113.6409 estimate D2E/DX2 ! ! A9 A(2,3,17) 103.0067 estimate D2E/DX2 ! ! A10 A(4,3,14) 113.3555 estimate D2E/DX2 ! ! A11 A(4,3,17) 104.5251 estimate D2E/DX2 ! ! A12 A(14,3,17) 110.3361 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.1315 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.5975 estimate D2E/DX2 ! ! A15 A(5,4,9) 125.2355 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.1197 estimate D2E/DX2 ! ! A17 A(4,5,10) 125.7419 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.1116 estimate D2E/DX2 ! ! A19 A(1,6,5) 108.6203 estimate D2E/DX2 ! ! A20 A(1,6,11) 114.4392 estimate D2E/DX2 ! ! A21 A(1,6,18) 106.0457 estimate D2E/DX2 ! ! A22 A(5,6,11) 114.9182 estimate D2E/DX2 ! ! A23 A(5,6,18) 108.9014 estimate D2E/DX2 ! ! A24 A(11,6,18) 103.306 estimate D2E/DX2 ! ! A25 A(1,7,12) 123.4154 estimate D2E/DX2 ! ! A26 A(1,7,15) 123.5918 estimate D2E/DX2 ! ! A27 A(12,7,15) 112.9928 estimate D2E/DX2 ! ! A28 A(2,8,13) 123.6784 estimate D2E/DX2 ! ! A29 A(2,8,16) 123.4443 estimate D2E/DX2 ! ! A30 A(13,8,16) 112.8759 estimate D2E/DX2 ! ! A31 A(3,17,18) 96.7632 estimate D2E/DX2 ! ! A32 A(3,17,19) 76.7733 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5823 estimate D2E/DX2 ! ! A34 A(6,18,17) 116.9982 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -4.9896 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 174.4386 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 174.9874 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -5.5844 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 53.3577 estimate D2E/DX2 ! ! D6 D(2,1,6,11) -176.7408 estimate D2E/DX2 ! ! D7 D(2,1,6,18) -63.5526 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -126.6201 estimate D2E/DX2 ! ! D9 D(7,1,6,11) 3.2814 estimate D2E/DX2 ! ! D10 D(7,1,6,18) 116.4695 estimate D2E/DX2 ! ! D11 D(2,1,7,12) 179.7331 estimate D2E/DX2 ! ! D12 D(2,1,7,15) -0.2129 estimate D2E/DX2 ! ! D13 D(6,1,7,12) -0.2921 estimate D2E/DX2 ! ! D14 D(6,1,7,15) 179.7618 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -46.0772 estimate D2E/DX2 ! ! D16 D(1,2,3,14) -175.307 estimate D2E/DX2 ! ! D17 D(1,2,3,17) 65.3217 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 134.4789 estimate D2E/DX2 ! ! D19 D(8,2,3,14) 5.2491 estimate D2E/DX2 ! ! D20 D(8,2,3,17) -114.1221 estimate D2E/DX2 ! ! D21 D(1,2,8,13) 179.6234 estimate D2E/DX2 ! ! D22 D(1,2,8,16) 0.0931 estimate D2E/DX2 ! ! D23 D(3,2,8,13) -1.0024 estimate D2E/DX2 ! ! D24 D(3,2,8,16) 179.4673 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 50.6957 estimate D2E/DX2 ! ! D26 D(2,3,4,9) -131.3565 estimate D2E/DX2 ! ! D27 D(14,3,4,5) -179.9228 estimate D2E/DX2 ! ! D28 D(14,3,4,9) -1.9751 estimate D2E/DX2 ! ! D29 D(17,3,4,5) -59.7296 estimate D2E/DX2 ! ! D30 D(17,3,4,9) 118.2181 estimate D2E/DX2 ! ! D31 D(2,3,17,18) -59.0473 estimate D2E/DX2 ! ! D32 D(2,3,17,19) 51.6013 estimate D2E/DX2 ! ! D33 D(4,3,17,18) 57.1233 estimate D2E/DX2 ! ! D34 D(4,3,17,19) 167.7719 estimate D2E/DX2 ! ! D35 D(14,3,17,18) 179.316 estimate D2E/DX2 ! ! D36 D(14,3,17,19) -70.0353 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.1934 estimate D2E/DX2 ! ! D38 D(3,4,5,10) 178.2839 estimate D2E/DX2 ! ! D39 D(9,4,5,6) -177.6004 estimate D2E/DX2 ! ! D40 D(9,4,5,10) 0.4901 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -52.2726 estimate D2E/DX2 ! ! D42 D(4,5,6,11) 178.0904 estimate D2E/DX2 ! ! D43 D(4,5,6,18) 62.7934 estimate D2E/DX2 ! ! D44 D(10,5,6,1) 129.5013 estimate D2E/DX2 ! ! D45 D(10,5,6,11) -0.1357 estimate D2E/DX2 ! ! D46 D(10,5,6,18) -115.4327 estimate D2E/DX2 ! ! D47 D(1,6,18,17) 62.9345 estimate D2E/DX2 ! ! D48 D(5,6,18,17) -53.787 estimate D2E/DX2 ! ! D49 D(11,6,18,17) -176.3755 estimate D2E/DX2 ! ! D50 D(3,17,18,6) -2.9577 estimate D2E/DX2 ! ! D51 D(19,17,18,6) -81.37 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 -1.589731 -0.357645 -0.216246 2 6 0 -1.102115 0.942890 0.310102 3 6 0 0.304308 0.861213 0.844473 4 6 0 0.479190 -0.340002 1.714898 5 6 0 0.072441 -1.510424 1.196553 6 6 0 -0.498005 -1.429622 -0.196706 7 6 0 -2.822359 -0.602157 -0.661060 8 6 0 -1.805602 2.078538 0.311725 9 1 0 0.946382 -0.214309 2.684733 10 1 0 0.149747 -2.474245 1.677566 11 1 0 -0.801858 -2.401430 -0.633861 12 1 0 -3.138420 -1.563946 -1.041369 13 1 0 -1.433600 3.012795 0.705188 14 1 0 0.654628 1.797478 1.314631 15 1 0 -3.609679 0.139250 -0.680292 16 1 0 -2.811775 2.156464 -0.075027 17 16 0 1.319769 0.481871 -0.692549 18 8 0 0.533384 -0.966460 -1.099256 19 8 0 0.538177 1.645221 -1.088294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485329 0.000000 3 C 2.489603 1.506735 0.000000 4 C 2.830205 2.473821 1.493700 0.000000 5 C 2.467330 2.860791 2.408814 1.343136 0.000000 6 C 1.530158 2.500123 2.641152 2.407574 1.507683 7 C 1.333048 2.507901 3.766182 4.076043 3.557463 8 C 2.502067 1.335887 2.493476 3.610887 4.146157 9 H 3.855917 3.342802 2.226109 1.083811 2.158325 10 H 3.330511 3.887664 3.441397 2.159842 1.079954 11 H 2.229844 3.487936 3.748855 3.377460 2.215560 12 H 2.129420 3.501034 4.614127 4.709793 3.914178 13 H 3.497611 2.133186 2.769301 3.989928 4.792610 14 H 3.467750 2.196712 1.104701 2.181700 3.360818 15 H 2.131298 2.813289 4.262093 4.762926 4.449941 16 H 2.798942 2.131672 3.497589 4.501847 4.835461 17 S 3.065427 2.661460 1.880824 2.679151 3.015588 18 O 2.378651 2.882146 2.677862 2.883548 2.403977 19 O 3.049579 2.267011 2.098798 3.435473 3.923714 6 7 8 9 10 6 C 0.000000 7 C 2.510567 0.000000 8 C 3.778293 3.027578 0.000000 9 H 3.444696 5.054519 4.296712 0.000000 10 H 2.241365 4.219870 5.139722 2.599293 0.000000 11 H 1.108080 2.705651 4.687403 4.341993 2.500710 12 H 2.775480 1.081465 4.107914 5.691306 4.362716 13 H 4.628587 4.106478 1.079831 4.471813 5.793109 14 H 3.745247 4.663801 2.671619 2.451446 4.316740 15 H 3.518200 1.081632 2.828362 5.675041 5.150062 16 H 4.269467 2.820202 1.080756 5.230735 5.769373 17 S 2.684021 4.281744 3.650460 3.468446 3.965478 18 O 1.446679 3.403784 4.090689 3.880061 3.182976 19 O 3.365006 4.065272 2.764257 4.226135 4.977033 11 12 13 14 15 11 H 0.000000 12 H 2.515346 0.000000 13 H 5.613019 5.186852 0.000000 14 H 4.852711 5.589018 2.491809 0.000000 15 H 3.786960 1.803701 3.861623 4.991368 0.000000 16 H 5.012630 3.857715 1.800390 3.751796 2.252143 17 S 3.580247 4.917570 3.992529 2.490383 4.941356 18 O 2.014597 3.720549 4.791609 3.671635 4.308491 19 O 4.286909 4.880402 2.995787 2.410558 4.431605 16 17 18 19 16 H 0.000000 17 S 4.500583 0.000000 18 O 4.689540 1.697491 0.000000 19 O 3.536984 1.456326 2.611709 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 -1.364293 -0.370863 -0.237057 2 6 0 -0.802043 0.807425 0.471263 3 6 0 0.587937 0.558725 0.996957 4 6 0 0.671928 -0.762179 1.689271 5 6 0 0.198619 -1.818395 1.007801 6 6 0 -0.344233 -1.504411 -0.363269 7 6 0 -2.603207 -0.468455 -0.719327 8 6 0 -1.430937 1.975315 0.629748 9 1 0 1.131467 -0.805639 2.669874 10 1 0 0.206434 -2.843425 1.347731 11 1 0 -0.703322 -2.382668 -0.935599 12 1 0 -2.974695 -1.344033 -1.234038 13 1 0 -1.005601 2.818157 1.153906 14 1 0 0.990603 1.394156 1.597190 15 1 0 -3.340803 0.318467 -0.637886 16 1 0 -2.424024 2.173122 0.252013 17 16 0 1.600093 0.334032 -0.572295 18 8 0 0.728401 -0.987457 -1.184909 19 8 0 0.901078 1.590503 -0.803690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4051611 1.2217623 0.9943138 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.578139673873 -0.700828566455 -0.447972821268 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.515641551133 1.525811389406 0.890558378149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.111039494123 1.055837056669 1.883975601836 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.269759787529 -1.440310070636 3.192259264745 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 0.375336428539 -3.436268589580 1.904467647052 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 -0.650506878528 -2.842924294907 -0.686479095257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -4.919348538280 -0.885251012631 -1.359331038113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -2.704078581070 3.732804597909 1.190050706442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 2.138162609336 -1.522436127183 5.045330378095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.390104573717 -5.373295348877 2.546841742072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -1.329086851652 -4.502589710949 -1.768025713789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -5.621359823487 -2.539853661270 -2.331993304364 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 -1.900310669199 5.325545065910 2.180566081349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.871968563142 2.634572356220 3.018252308660 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -6.313203237214 0.601816100649 -1.205429624360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.580741546986 4.106606031473 0.476235172577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.023736911922 0.631229338971 -1.081480813325 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.376478718239 -1.866022521308 -2.239153653711 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 1.702790390229 3.005615372787 -1.518753332358 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 357.8975566893 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) = 0.148963520597E-01 A.U. after 21 cycles NFock= 20 Conv=0.63D-08 -V/T= 1.0004 ********************************************************************** 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 -- -1.19436 -1.09901 -1.03379 -1.00463 -0.97049 Alpha occ. eigenvalues -- -0.89297 -0.85532 -0.79597 -0.77048 -0.70609 Alpha occ. eigenvalues -- -0.63967 -0.63004 -0.60305 -0.59580 -0.55227 Alpha occ. eigenvalues -- -0.54600 -0.52392 -0.51030 -0.49803 -0.49477 Alpha occ. eigenvalues -- -0.46856 -0.45378 -0.44151 -0.41097 -0.39719 Alpha occ. eigenvalues -- -0.39319 -0.38110 -0.33927 -0.32736 Alpha virt. eigenvalues -- -0.00741 0.00104 0.01787 0.02640 0.05022 Alpha virt. eigenvalues -- 0.07911 0.11614 0.12331 0.13283 0.14309 Alpha virt. eigenvalues -- 0.14710 0.15781 0.18589 0.19504 0.19990 Alpha virt. eigenvalues -- 0.20585 0.20707 0.21124 0.21205 0.21491 Alpha virt. eigenvalues -- 0.22029 0.22305 0.22423 0.23090 0.23168 Alpha virt. eigenvalues -- 0.23860 0.24886 0.26156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19436 -1.09901 -1.03379 -1.00463 -0.97049 1 1 C 1S 0.14394 -0.26735 -0.24207 -0.37105 -0.21313 2 1PX 0.07554 -0.06167 0.05430 0.12066 0.07387 3 1PY 0.00744 0.04727 -0.07874 -0.03221 0.17098 4 1PZ 0.01978 -0.01121 -0.04869 0.05911 0.07848 5 2 C 1S 0.19566 -0.14614 -0.35743 -0.19367 0.33911 6 1PX 0.08284 0.01689 0.02774 0.13821 0.01608 7 1PY -0.04301 0.07845 -0.01835 -0.02290 0.16170 8 1PZ -0.01327 0.00631 -0.01577 0.07546 0.07321 9 3 C 1S 0.30174 -0.08757 -0.22553 0.19734 0.23931 10 1PX 0.00629 0.06996 0.08617 0.05658 -0.07767 11 1PY -0.03576 0.10175 -0.00281 -0.11796 0.05469 12 1PZ -0.11078 -0.04878 -0.02225 0.07455 0.00404 13 4 C 1S 0.17315 -0.24169 -0.17495 0.42967 -0.01177 14 1PX -0.01916 0.05099 0.03236 -0.01811 0.02402 15 1PY 0.02976 0.04271 -0.03149 -0.04567 0.12716 16 1PZ -0.08470 0.08470 0.02245 -0.06224 0.01610 17 5 C 1S 0.14615 -0.30842 -0.08516 0.32706 -0.22968 18 1PX 0.00657 0.00710 0.00592 0.07037 0.04215 19 1PY 0.07771 -0.09525 -0.04996 0.10201 0.01220 20 1PZ -0.03170 0.06010 -0.05869 0.09172 0.05071 21 6 C 1S 0.18450 -0.39092 0.08495 -0.07584 -0.28237 22 1PX 0.05340 -0.05852 0.16581 0.07349 0.10948 23 1PY 0.07933 -0.06687 0.01613 -0.07390 0.04380 24 1PZ 0.01863 -0.02456 -0.13362 0.13622 -0.06862 25 7 C 1S 0.03091 -0.11918 -0.18277 -0.37202 -0.25500 26 1PX 0.03016 -0.06918 -0.06144 -0.11198 -0.07345 27 1PY 0.00262 0.00605 -0.02664 -0.02144 0.04700 28 1PZ 0.00961 -0.02410 -0.04202 -0.04246 -0.01229 29 8 C 1S 0.05579 -0.04526 -0.25476 -0.19819 0.36929 30 1PX 0.03229 -0.00509 -0.04600 0.00105 0.07519 31 1PY -0.03695 0.03575 0.09962 0.07063 -0.08551 32 1PZ -0.00588 0.00439 0.01038 0.03043 0.00599 33 9 H 1S 0.04392 -0.06800 -0.06486 0.16721 0.00413 34 10 H 1S 0.03280 -0.09402 -0.02589 0.11785 -0.10361 35 11 H 1S 0.04411 -0.13486 0.03538 -0.05355 -0.14448 36 12 H 1S 0.00909 -0.04464 -0.05585 -0.13719 -0.12239 37 13 H 1S 0.02075 -0.00951 -0.09028 -0.05836 0.15519 38 14 H 1S 0.09827 -0.00613 -0.09754 0.07286 0.11732 39 15 H 1S 0.00877 -0.03526 -0.07929 -0.14825 -0.07239 40 16 H 1S 0.01335 -0.01911 -0.09568 -0.09682 0.12635 41 17 S 1S 0.52823 0.23158 0.12277 0.00784 0.02280 42 1PX -0.23597 -0.04331 -0.05492 0.02520 -0.02657 43 1PY 0.11978 0.24587 -0.13407 -0.00583 -0.16273 44 1PZ 0.02830 -0.04783 -0.09656 0.08280 0.03493 45 1D 0 -0.02567 -0.02214 -0.01321 0.01303 0.01363 46 1D+1 -0.00058 0.00907 0.01401 -0.00942 -0.00563 47 1D-1 -0.00580 -0.00976 0.00889 -0.00315 0.02323 48 1D+2 -0.02856 -0.02847 -0.01278 0.00358 0.01256 49 1D-2 -0.02818 -0.04647 0.02179 0.00178 0.03050 50 18 O 1S 0.25728 -0.30762 0.64971 -0.21135 0.28236 51 1PX -0.01830 0.11528 -0.02728 0.05462 0.08637 52 1PY 0.09283 0.06343 0.03239 -0.00975 0.07294 53 1PZ 0.11255 -0.12153 0.10299 -0.00168 0.00307 54 19 O 1S 0.42491 0.43107 -0.02788 -0.06273 -0.26064 55 1PX 0.08785 0.10953 0.01308 0.00584 -0.07785 56 1PY -0.23518 -0.15668 -0.01772 0.01647 0.04466 57 1PZ 0.06696 0.02676 -0.03814 0.01081 0.02871 6 7 8 9 10 O O O O O Eigenvalues -- -0.89297 -0.85532 -0.79597 -0.77048 -0.70609 1 1 C 1S 0.12462 0.10221 0.15416 0.22909 -0.17679 2 1PX -0.21211 0.19071 0.11735 0.11182 -0.08744 3 1PY 0.02864 -0.07232 0.07969 0.17953 0.13982 4 1PZ -0.06520 0.02406 0.10904 0.10641 0.05618 5 2 C 1S -0.14072 0.05821 0.12067 0.21362 0.19913 6 1PX 0.05646 0.20728 -0.07136 -0.05546 0.17829 7 1PY -0.14047 -0.17516 -0.12634 -0.22066 0.00040 8 1PZ -0.01615 0.01005 -0.10036 -0.08902 0.06339 9 3 C 1S 0.19182 0.33141 -0.21485 -0.14032 0.14791 10 1PX 0.09732 -0.02702 -0.05123 -0.18544 -0.17472 11 1PY -0.09744 0.05033 -0.04009 -0.09484 0.18112 12 1PZ 0.04675 -0.03435 -0.20840 0.03916 -0.09783 13 4 C 1S 0.20535 -0.21812 -0.21385 0.16351 -0.24074 14 1PX 0.05241 0.01161 -0.07337 -0.04248 -0.10995 15 1PY 0.11247 0.27150 -0.15465 -0.05760 -0.08430 16 1PZ 0.02306 -0.04221 -0.10628 0.06631 -0.13626 17 5 C 1S -0.17801 -0.32634 0.16241 -0.07185 0.25489 18 1PX 0.07542 -0.09768 -0.05342 0.05272 -0.02663 19 1PY 0.08325 0.01039 -0.04087 0.12046 -0.19025 20 1PZ 0.14121 -0.17824 -0.04067 0.16529 -0.03306 21 6 C 1S -0.33807 0.20966 -0.04260 -0.18886 -0.13212 22 1PX -0.05355 -0.09024 -0.08186 -0.00268 0.17402 23 1PY 0.09235 0.06303 0.05552 0.20035 -0.13364 24 1PZ -0.01839 -0.07055 0.23741 -0.03681 0.11477 25 7 C 1S 0.38265 -0.19375 -0.18292 -0.17686 0.19521 26 1PX 0.02091 0.05665 0.07737 0.12074 -0.19623 27 1PY 0.00788 -0.04099 0.03644 0.07368 0.03252 28 1PZ 0.01186 -0.00168 0.05387 0.07036 -0.04338 29 8 C 1S -0.29217 -0.31804 -0.06451 -0.22253 -0.23418 30 1PX -0.03166 0.06131 -0.01641 0.01909 0.15914 31 1PY 0.02606 -0.01371 -0.06450 -0.14264 -0.15745 32 1PZ -0.00309 0.01282 -0.03676 -0.04517 -0.00104 33 9 H 1S 0.11349 -0.12445 -0.17050 0.10075 -0.21715 34 10 H 1S -0.09968 -0.18675 0.08836 -0.07069 0.22552 35 11 H 1S -0.16909 0.09702 -0.09831 -0.17007 -0.06407 36 12 H 1S 0.16530 -0.08148 -0.13279 -0.16164 0.13332 37 13 H 1S -0.13154 -0.13565 -0.07413 -0.17592 -0.14915 38 14 H 1S 0.07459 0.15017 -0.19245 -0.13281 0.07944 39 15 H 1S 0.16775 -0.13227 -0.09950 -0.10257 0.17635 40 16 H 1S -0.11118 -0.18560 -0.02680 -0.12575 -0.20878 41 17 S 1S 0.19889 -0.03660 0.34994 -0.31804 -0.16856 42 1PX -0.01545 -0.01003 -0.02486 -0.03870 -0.04396 43 1PY -0.15395 0.02776 -0.17202 0.05644 0.00217 44 1PZ 0.03922 0.15536 -0.06380 -0.14094 0.03244 45 1D 0 0.01732 0.02050 -0.00405 -0.01909 -0.00256 46 1D+1 -0.00157 -0.02330 0.00837 0.01553 -0.01134 47 1D-1 0.01956 -0.00022 0.01758 -0.01116 0.01630 48 1D+2 0.00302 0.02459 0.00290 -0.00544 0.00410 49 1D-2 0.03054 -0.00165 0.03094 -0.01039 -0.00711 50 18 O 1S 0.08326 -0.18692 -0.19046 0.16631 0.11403 51 1PX 0.18209 -0.14792 0.23694 -0.04803 0.07685 52 1PY 0.17280 -0.06512 0.27196 0.00425 -0.07723 53 1PZ -0.03843 0.04506 0.05443 -0.08889 -0.02471 54 19 O 1S -0.26569 -0.13936 -0.32706 0.32388 0.09261 55 1PX -0.00171 -0.03314 0.00898 -0.05111 -0.09496 56 1PY -0.01425 0.01110 -0.10952 0.07336 0.05819 57 1PZ 0.00211 0.07171 -0.02119 -0.08576 0.06868 11 12 13 14 15 O O O O O Eigenvalues -- -0.63967 -0.63004 -0.60305 -0.59580 -0.55227 1 1 C 1S -0.14270 0.03076 0.18551 0.07480 0.01255 2 1PX 0.08839 0.04165 -0.17846 0.06347 -0.18071 3 1PY 0.07796 -0.28496 0.10235 -0.13153 -0.05945 4 1PZ 0.05470 -0.00960 0.00806 -0.17770 0.01679 5 2 C 1S -0.05483 -0.10674 -0.20354 -0.07322 0.01460 6 1PX -0.00164 0.17374 -0.08686 0.21433 -0.01517 7 1PY -0.06847 0.01357 -0.13092 0.05568 0.01301 8 1PZ -0.03754 0.14453 -0.10044 -0.05628 0.18543 9 3 C 1S -0.06106 0.08403 0.16643 -0.00905 0.01846 10 1PX -0.03321 -0.16124 0.27133 -0.01026 -0.11334 11 1PY -0.25703 -0.00540 0.04461 0.17782 -0.06323 12 1PZ -0.11461 0.12847 0.07717 -0.26414 0.05782 13 4 C 1S 0.00378 -0.04341 -0.12997 -0.05614 0.00656 14 1PX -0.08584 -0.14585 0.01310 -0.04137 -0.23693 15 1PY 0.03310 0.10133 0.08782 -0.32420 -0.06057 16 1PZ -0.30263 -0.10040 -0.18652 -0.04285 -0.30911 17 5 C 1S -0.07656 0.02226 0.12581 0.06023 0.03841 18 1PX 0.04749 -0.14706 0.00035 0.14815 0.01893 19 1PY 0.36048 0.08731 -0.11845 0.02383 0.26380 20 1PZ -0.16510 -0.06171 -0.08617 0.29690 0.08007 21 6 C 1S -0.00263 0.01015 -0.12477 -0.12916 -0.07524 22 1PX 0.24323 -0.23796 0.13013 -0.02403 -0.01032 23 1PY 0.16500 0.07642 0.04239 0.32603 -0.07746 24 1PZ 0.10432 0.23721 0.13856 -0.15963 -0.05528 25 7 C 1S 0.10827 0.00826 -0.06939 0.00799 -0.00753 26 1PX -0.26426 0.03670 0.27136 0.12393 0.16692 27 1PY 0.06745 -0.20306 0.19062 -0.14177 -0.07815 28 1PZ -0.06957 -0.03051 0.19113 -0.08664 0.08054 29 8 C 1S 0.05998 0.08075 0.04203 0.04237 0.00639 30 1PX -0.11874 0.04878 -0.21792 0.10562 0.06540 31 1PY 0.08667 0.20660 0.19308 0.20795 -0.03115 32 1PZ -0.02639 0.12525 -0.03452 0.04350 0.12619 33 9 H 1S -0.20171 -0.12374 -0.17896 -0.06219 -0.26956 34 10 H 1S -0.29165 -0.05420 0.12287 0.07566 -0.13727 35 11 H 1S -0.17602 -0.06061 -0.16981 -0.17839 0.02705 36 12 H 1S 0.09667 0.10562 -0.26240 0.07224 -0.02838 37 13 H 1S 0.03174 0.19178 0.06084 0.16740 0.04098 38 14 H 1S -0.20078 0.04821 0.19855 -0.00425 -0.03269 39 15 H 1S 0.19955 -0.10527 -0.05291 -0.12446 -0.12259 40 16 H 1S 0.12128 0.00681 0.18323 -0.02931 -0.07747 41 17 S 1S -0.06759 -0.17192 -0.10495 -0.06703 0.08756 42 1PX -0.04912 -0.09148 0.02540 -0.10993 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1S 0.00000 0.84036 38 14 H 1S 0.00000 0.00000 0.82517 39 15 H 1S 0.00000 0.00000 0.00000 0.83836 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84464 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85031 42 1PX 0.00000 1.03251 43 1PY 0.00000 0.00000 0.73335 44 1PZ 0.00000 0.00000 0.00000 0.84533 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07842 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.01452 47 1D-1 0.00000 0.06062 48 1D+2 0.00000 0.00000 0.11071 49 1D-2 0.00000 0.00000 0.00000 0.09167 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87792 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.53892 52 1PY 0.00000 1.57837 53 1PZ 0.00000 0.00000 1.58009 54 19 O 1S 0.00000 0.00000 0.00000 1.88280 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64353 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41577 57 1PZ 0.00000 1.78696 Gross orbital populations: 1 1 1 C 1S 1.11079 2 1PX 0.96808 3 1PY 0.97300 4 1PZ 0.97704 5 2 C 1S 1.08243 6 1PX 0.90540 7 1PY 0.94461 8 1PZ 0.94810 9 3 C 1S 1.14292 10 1PX 1.05816 11 1PY 1.04299 12 1PZ 1.07463 13 4 C 1S 1.11886 14 1PX 0.99513 15 1PY 0.98038 16 1PZ 1.04309 17 5 C 1S 1.12641 18 1PX 1.04130 19 1PY 1.06964 20 1PZ 1.01851 21 6 C 1S 1.10119 22 1PX 0.84689 23 1PY 0.98790 24 1PZ 0.90654 25 7 C 1S 1.11955 26 1PX 1.04249 27 1PY 1.13339 28 1PZ 1.03998 29 8 C 1S 1.11913 30 1PX 1.10787 31 1PY 1.04563 32 1PZ 1.07034 33 9 H 1S 0.85129 34 10 H 1S 0.83734 35 11 H 1S 0.85269 36 12 H 1S 0.84595 37 13 H 1S 0.84036 38 14 H 1S 0.82517 39 15 H 1S 0.83836 40 16 H 1S 0.84464 41 17 S 1S 1.85031 42 1PX 1.03251 43 1PY 0.73335 44 1PZ 0.84533 45 1D 0 0.07842 46 1D+1 0.01452 47 1D-1 0.06062 48 1D+2 0.11071 49 1D-2 0.09167 50 18 O 1S 1.87792 51 1PX 1.53892 52 1PY 1.57837 53 1PZ 1.58009 54 19 O 1S 1.88280 55 1PX 1.64353 56 1PY 1.41577 57 1PZ 1.78696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028920 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.880553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.318706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137463 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255855 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.842525 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.335409 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.342966 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851293 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837336 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852688 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845950 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840356 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825169 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838355 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844641 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.817450 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.575303 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.729064 Mulliken charges: 1 1 C -0.028920 2 C 0.119447 3 C -0.318706 4 C -0.137463 5 C -0.255855 6 C 0.157475 7 C -0.335409 8 C -0.342966 9 H 0.148707 10 H 0.162664 11 H 0.147312 12 H 0.154050 13 H 0.159644 14 H 0.174831 15 H 0.161645 16 H 0.155359 17 S 1.182550 18 O -0.575303 19 O -0.729064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028920 2 C 0.119447 3 C -0.143874 4 C 0.011244 5 C -0.093191 6 C 0.304788 7 C -0.019714 8 C -0.027962 17 S 1.182550 18 O -0.575303 19 O -0.729064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3925 Y= -1.7503 Z= 2.5162 Tot= 3.3666 N-N= 3.578975566893D+02 E-N=-6.440913773989D+02 KE=-3.461421909088D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.194358 -1.014383 2 O -1.099010 -0.994007 3 O -1.033793 -0.943609 4 O -1.004631 -1.007474 5 O -0.970494 -0.950540 6 O -0.892968 -0.872270 7 O -0.855323 -0.849492 8 O -0.795971 -0.728005 9 O -0.770476 -0.745047 10 O -0.706091 -0.718246 11 O -0.639670 -0.621416 12 O -0.630042 -0.551419 13 O -0.603055 -0.598379 14 O -0.595801 -0.545228 15 O -0.552265 -0.475408 16 O -0.545998 -0.500425 17 O -0.523915 -0.490748 18 O -0.510296 -0.512553 19 O -0.498026 -0.486559 20 O -0.494768 -0.420598 21 O -0.468559 -0.413307 22 O -0.453776 -0.406110 23 O -0.441508 -0.430812 24 O -0.410966 -0.413425 25 O -0.397190 -0.299648 26 O -0.393187 -0.379022 27 O -0.381101 -0.304103 28 O -0.339272 -0.357700 29 O -0.327356 -0.277178 30 V -0.007411 -0.193857 31 V 0.001039 -0.218348 32 V 0.017873 -0.248117 33 V 0.026402 -0.186585 34 V 0.050215 -0.157642 35 V 0.079113 -0.246404 36 V 0.116140 -0.149687 37 V 0.123310 -0.211069 38 V 0.132827 -0.232933 39 V 0.143090 -0.203809 40 V 0.147101 -0.219081 41 V 0.157808 -0.250500 42 V 0.185892 -0.237910 43 V 0.195038 -0.226658 44 V 0.199898 -0.132947 45 V 0.205850 -0.201470 46 V 0.207068 -0.166670 47 V 0.211243 -0.217658 48 V 0.212052 -0.191401 49 V 0.214911 -0.238340 50 V 0.220293 -0.205150 51 V 0.223050 -0.140244 52 V 0.224227 -0.200722 53 V 0.230904 -0.171540 54 V 0.231677 -0.211296 55 V 0.238602 -0.229736 56 V 0.248862 -0.257403 57 V 0.261563 -0.034744 Total kinetic energy from orbitals=-3.461421909088D+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 -0.001932168 -0.000643760 0.000887855 2 6 -0.008318726 -0.002302591 0.003513843 3 6 0.010878429 -0.032651904 0.059828438 4 6 -0.000967719 -0.001324016 0.005368160 5 6 0.002900925 0.000028581 0.000849002 6 6 -0.007038488 0.004308741 -0.003008849 7 6 -0.000058873 -0.001858993 0.000419538 8 6 -0.004956485 0.000104483 0.004711679 9 1 -0.000968739 -0.000996310 0.000383693 10 1 -0.000430145 0.000062499 -0.000047965 11 1 0.000474463 0.000140217 -0.000320571 12 1 0.000051417 0.000632020 -0.000030248 13 1 0.001200635 -0.000117117 -0.001471025 14 1 -0.000573944 0.001070191 -0.001307426 15 1 0.000539024 0.000195968 -0.000246947 16 1 0.000732099 -0.000069860 -0.000588301 17 16 -0.025331520 -0.000797589 0.013497077 18 8 0.013415241 -0.004075714 -0.000905685 19 8 0.020384574 0.038295154 -0.081532266 ------------------------------------------------------------------- Cartesian Forces: Max 0.081532266 RMS 0.015996976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120077468 RMS 0.017389978 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00846 0.01180 0.01268 0.01321 0.01774 Eigenvalues --- 0.01963 0.02050 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05123 0.05451 0.07487 Eigenvalues --- 0.07984 0.08111 0.10630 0.11638 0.12847 Eigenvalues --- 0.13449 0.15976 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18064 0.20618 0.21614 Eigenvalues --- 0.24998 0.25000 0.28034 0.28979 0.29917 Eigenvalues --- 0.31065 0.31998 0.32804 0.33168 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37180 0.51695 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.15783194D-01 EMin= 8.46076138D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.06397342 RMS(Int)= 0.01120792 Iteration 2 RMS(Cart)= 0.01865021 RMS(Int)= 0.00098631 Iteration 3 RMS(Cart)= 0.00065666 RMS(Int)= 0.00075738 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00075738 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80687 0.00019 0.00000 0.00061 0.00100 2.80786 R2 2.89158 -0.00350 0.00000 -0.00197 -0.00177 2.88981 R3 2.51910 -0.00035 0.00000 -0.00030 -0.00030 2.51880 R4 2.84732 0.01231 0.00000 0.01427 0.01435 2.86167 R5 2.52446 0.00153 0.00000 0.00132 0.00132 2.52578 R6 2.82268 -0.00113 0.00000 0.00266 0.00252 2.82520 R7 2.08758 0.00017 0.00000 0.00023 0.00023 2.08781 R8 3.55424 0.04967 0.00000 0.08727 0.08744 3.64169 R9 2.53816 -0.00359 0.00000 -0.00101 -0.00161 2.53655 R10 2.04811 -0.00019 0.00000 -0.00024 -0.00024 2.04786 R11 2.84911 0.00471 0.00000 0.00518 0.00480 2.85391 R12 2.04082 -0.00011 0.00000 -0.00014 -0.00014 2.04068 R13 2.09397 -0.00013 0.00000 -0.00017 -0.00017 2.09380 R14 2.73383 0.00652 0.00000 0.00924 0.00919 2.74301 R15 2.04367 -0.00057 0.00000 -0.00072 -0.00072 2.04295 R16 2.04399 -0.00025 0.00000 -0.00032 -0.00032 2.04367 R17 2.04058 -0.00022 0.00000 -0.00028 -0.00028 2.04030 R18 2.04233 -0.00048 0.00000 -0.00060 -0.00060 2.04173 R19 3.20779 0.00132 0.00000 -0.00081 -0.00063 3.20716 R20 2.75206 0.04181 0.00000 0.02400 0.02400 2.77606 A1 1.95482 -0.00379 0.00000 -0.00204 -0.00223 1.95259 A2 2.19248 0.00268 0.00000 0.00231 0.00240 2.19488 A3 2.13588 0.00111 0.00000 -0.00028 -0.00019 2.13569 A4 1.96562 0.00266 0.00000 0.00148 0.00114 1.96676 A5 2.17961 -0.00237 0.00000 -0.00246 -0.00230 2.17732 A6 2.13791 -0.00030 0.00000 0.00094 0.00110 2.13901 A7 1.93858 -0.00431 0.00000 -0.00983 -0.00972 1.92886 A8 1.98341 -0.00007 0.00000 -0.00152 -0.00119 1.98221 A9 1.79781 -0.00139 0.00000 0.00109 0.00068 1.79849 A10 1.97843 0.00052 0.00000 0.00227 0.00182 1.98024 A11 1.82431 0.00728 0.00000 0.00777 0.00806 1.83236 A12 1.92573 -0.00153 0.00000 0.00114 0.00123 1.92696 A13 2.02688 -0.00434 0.00000 -0.00508 -0.00496 2.02191 A14 2.06992 0.00332 0.00000 0.00518 0.00512 2.07504 A15 2.18577 0.00104 0.00000 0.00001 -0.00006 2.18571 A16 2.00922 0.00509 0.00000 0.00496 0.00485 2.01407 A17 2.19461 -0.00241 0.00000 -0.00206 -0.00202 2.19259 A18 2.07889 -0.00272 0.00000 -0.00296 -0.00290 2.07599 A19 1.89578 -0.00168 0.00000 -0.00602 -0.00583 1.88995 A20 1.99734 0.00138 0.00000 0.00287 0.00306 2.00040 A21 1.85085 0.01494 0.00000 0.03247 0.03200 1.88284 A22 2.00570 -0.00248 0.00000 -0.00562 -0.00601 1.99969 A23 1.90069 -0.00903 0.00000 -0.01330 -0.01313 1.88755 A24 1.80303 -0.00221 0.00000 -0.00781 -0.00783 1.79520 A25 2.15400 0.00051 0.00000 0.00112 0.00112 2.15512 A26 2.15708 -0.00064 0.00000 -0.00139 -0.00140 2.15569 A27 1.97210 0.00013 0.00000 0.00027 0.00027 1.97237 A28 2.15859 -0.00084 0.00000 -0.00183 -0.00184 2.15676 A29 2.15451 0.00020 0.00000 0.00045 0.00044 2.15495 A30 1.97006 0.00065 0.00000 0.00143 0.00142 1.97148 A31 1.68884 -0.01485 0.00000 -0.01774 -0.01833 1.67050 A32 1.33995 0.12008 0.00000 0.27902 0.27775 1.61769 A33 1.94748 0.00869 0.00000 0.02758 0.02143 1.96891 A34 2.04200 0.01233 0.00000 0.01354 0.01321 2.05521 D1 -0.08708 0.00304 0.00000 0.01193 0.01199 -0.07510 D2 3.04453 0.00157 0.00000 0.00693 0.00705 3.05158 D3 3.05411 0.00167 0.00000 0.00655 0.00654 3.06065 D4 -0.09747 0.00019 0.00000 0.00155 0.00160 -0.09587 D5 0.93127 -0.00121 0.00000 -0.00204 -0.00205 0.92922 D6 -3.08471 -0.00494 0.00000 -0.01265 -0.01284 -3.09755 D7 -1.10920 0.00232 0.00000 -0.00059 -0.00060 -1.10980 D8 -2.20994 0.00012 0.00000 0.00314 0.00318 -2.20675 D9 0.05727 -0.00361 0.00000 -0.00747 -0.00761 0.04966 D10 2.03278 0.00364 0.00000 0.00459 0.00464 2.03741 D11 3.13693 0.00057 0.00000 0.00220 0.00224 3.13917 D12 -0.00372 0.00112 0.00000 0.00447 0.00451 0.00079 D13 -0.00510 -0.00094 0.00000 -0.00371 -0.00375 -0.00885 D14 3.13744 -0.00039 0.00000 -0.00144 -0.00148 3.13596 D15 -0.80420 -0.00617 0.00000 -0.01684 -0.01682 -0.82102 D16 -3.05968 -0.00303 0.00000 -0.01003 -0.00986 -3.06954 D17 1.14008 -0.00027 0.00000 -0.01133 -0.01116 1.12892 D18 2.34710 -0.00472 0.00000 -0.01195 -0.01198 2.33512 D19 0.09161 -0.00158 0.00000 -0.00515 -0.00502 0.08660 D20 -1.99181 0.00118 0.00000 -0.00645 -0.00632 -1.99813 D21 3.13502 0.00228 0.00000 0.00885 0.00882 -3.13934 D22 0.00162 0.00014 0.00000 -0.00002 -0.00005 0.00158 D23 -0.01750 0.00068 0.00000 0.00338 0.00341 -0.01408 D24 3.13230 -0.00146 0.00000 -0.00549 -0.00546 3.12684 D25 0.88481 0.00045 0.00000 0.00375 0.00389 0.88870 D26 -2.29260 0.00131 0.00000 0.00696 0.00686 -2.28575 D27 -3.14025 -0.00298 0.00000 -0.00502 -0.00465 3.13829 D28 -0.03447 -0.00212 0.00000 -0.00181 -0.00169 -0.03616 D29 -1.04248 0.00017 0.00000 0.00268 0.00316 -1.03932 D30 2.06330 0.00103 0.00000 0.00589 0.00612 2.06942 D31 -1.03057 -0.01074 0.00000 -0.02245 -0.02313 -1.05370 D32 0.90061 0.00584 0.00000 0.02022 0.02227 0.92288 D33 0.99699 -0.01326 0.00000 -0.02986 -0.03048 0.96651 D34 2.92817 0.00332 0.00000 0.01280 0.01492 2.94309 D35 3.12966 -0.00909 0.00000 -0.02187 -0.02273 3.10693 D36 -1.22235 0.00749 0.00000 0.02080 0.02266 -1.19968 D37 0.00338 0.00092 0.00000 0.00607 0.00603 0.00940 D38 3.11164 -0.00020 0.00000 0.00392 0.00364 3.11528 D39 -3.09971 -0.00004 0.00000 0.00251 0.00274 -3.09697 D40 0.00855 -0.00116 0.00000 0.00036 0.00035 0.00890 D41 -0.91233 -0.00632 0.00000 -0.01272 -0.01284 -0.92517 D42 3.10826 -0.00471 0.00000 -0.00674 -0.00706 3.10120 D43 1.09595 0.00565 0.00000 0.01540 0.01486 1.11081 D44 2.26022 -0.00527 0.00000 -0.01073 -0.01062 2.24960 D45 -0.00237 -0.00366 0.00000 -0.00475 -0.00485 -0.00722 D46 -2.01468 0.00670 0.00000 0.01740 0.01708 -1.99760 D47 1.09841 -0.01846 0.00000 -0.04339 -0.04443 1.05398 D48 -0.93876 -0.01992 0.00000 -0.04694 -0.04784 -0.98660 D49 -3.07833 -0.01128 0.00000 -0.02938 -0.03025 -3.10859 D50 -0.05162 0.02629 0.00000 0.05349 0.05397 0.00235 D51 -1.42017 -0.09764 0.00000 -0.24114 -0.24159 -1.66176 Item Value Threshold Converged? Maximum Force 0.120077 0.000450 NO RMS Force 0.017390 0.000300 NO Maximum Displacement 0.647946 0.001800 NO RMS Displacement 0.080479 0.001200 NO Predicted change in Energy=-5.807126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600143 -0.353651 -0.206871 2 6 0 -1.124252 0.941635 0.344067 3 6 0 0.291951 0.865540 0.874884 4 6 0 0.463669 -0.342869 1.738241 5 6 0 0.057798 -1.505755 1.204673 6 6 0 -0.500284 -1.416057 -0.195784 7 6 0 -2.828780 -0.603268 -0.659352 8 6 0 -1.840496 2.069916 0.364816 9 1 0 0.923637 -0.228967 2.712830 10 1 0 0.129198 -2.473836 1.677816 11 1 0 -0.793663 -2.388666 -0.638052 12 1 0 -3.135245 -1.561381 -1.055386 13 1 0 -1.474625 3.002042 0.768537 14 1 0 0.635283 1.800327 1.353347 15 1 0 -3.621606 0.132155 -0.671124 16 1 0 -2.846706 2.144135 -0.021679 17 16 0 1.330267 0.499590 -0.706787 18 8 0 0.561639 -0.967347 -1.077795 19 8 0 0.757239 1.641934 -1.431172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485857 0.000000 3 C 2.497327 1.514328 0.000000 4 C 2.836000 2.472886 1.495033 0.000000 5 C 2.463446 2.850895 2.405541 1.342285 0.000000 6 C 1.529222 2.497897 2.641904 2.412756 1.510225 7 C 1.332890 2.509779 3.774949 4.081235 3.552661 8 C 2.501655 1.336583 2.501604 3.607908 4.134526 9 H 3.861304 3.342933 2.230475 1.083683 2.157406 10 H 3.322326 3.874980 3.438404 2.157903 1.079882 11 H 2.231057 3.487801 3.749320 3.378304 2.213629 12 H 2.129584 3.502521 4.621857 4.716069 3.912350 13 H 3.496835 2.132654 2.774300 3.985692 4.781084 14 H 3.474339 2.202717 1.104821 2.184235 3.359430 15 H 2.130223 2.814719 4.271291 4.766566 4.442901 16 H 2.797705 2.132281 3.505681 4.499009 4.823046 17 S 3.092772 2.706356 1.927097 2.727433 3.048650 18 O 2.410069 2.916871 2.691684 2.886110 2.398624 19 O 3.322427 2.679907 2.477332 3.751107 4.164714 6 7 8 9 10 6 C 0.000000 7 C 2.509465 0.000000 8 C 3.776566 3.028455 0.000000 9 H 3.449170 5.058888 4.294004 0.000000 10 H 2.241767 4.208446 5.123412 2.596502 0.000000 11 H 1.107989 2.707360 4.688343 4.340718 2.494428 12 H 2.775438 1.081085 4.108487 5.696429 4.354258 13 H 4.625890 4.107416 1.079681 4.468932 5.777913 14 H 3.746258 4.672040 2.679432 2.459548 4.316234 15 H 3.516469 1.081461 2.828505 5.678097 5.135878 16 H 4.267432 2.820491 1.080437 5.227297 5.750648 17 S 2.698472 4.303047 3.697026 3.519933 3.996269 18 O 1.451539 3.435489 4.132354 3.878800 3.170159 19 O 3.529711 4.300717 3.187001 4.549804 5.196134 11 12 13 14 15 11 H 0.000000 12 H 2.518248 0.000000 13 H 5.612659 5.187407 0.000000 14 H 4.853373 5.596424 2.497566 0.000000 15 H 3.788521 1.803405 3.862435 5.000238 0.000000 16 H 5.014099 3.857804 1.800848 3.759408 2.251735 17 S 3.585782 4.930510 4.038102 2.533589 4.965614 18 O 2.012553 3.744373 4.828184 3.684548 4.344401 19 O 4.390909 5.055084 3.416114 2.791686 4.693760 16 17 18 19 16 H 0.000000 17 S 4.541035 0.000000 18 O 4.734291 1.697157 0.000000 19 O 3.902216 1.469028 2.640356 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 -1.398778 -0.200998 -0.342131 2 6 0 -0.792773 0.845709 0.520964 3 6 0 0.526020 0.412331 1.126073 4 6 0 0.410616 -0.961186 1.705088 5 6 0 -0.108099 -1.896492 0.893998 6 6 0 -0.485024 -1.418481 -0.488107 7 6 0 -2.592699 -0.130292 -0.930475 8 6 0 -1.323354 2.052462 0.741615 9 1 0 0.770507 -1.136824 2.712063 10 1 0 -0.241006 -2.939398 1.140632 11 1 0 -0.874080 -2.209684 -1.159131 12 1 0 -2.997537 -0.914948 -1.554308 13 1 0 -0.865093 2.800070 1.371528 14 1 0 0.954193 1.150786 1.827487 15 1 0 -3.255659 0.718869 -0.835778 16 1 0 -2.256183 2.381722 0.307148 17 16 0 1.665771 0.209531 -0.414558 18 8 0 0.725673 -0.988562 -1.163643 19 8 0 1.361459 1.560887 -0.903714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3678350 1.1527267 0.9652454 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 353.8608184983 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997212 -0.031180 0.037620 0.056405 Ang= -8.56 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) = -0.244351694273E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9993 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 0.002496584 0.000607562 0.000192704 2 6 0.002979926 0.000249788 0.000639033 3 6 0.006692476 -0.012427159 0.008483787 4 6 0.001630644 0.002851916 -0.003084857 5 6 0.002225803 -0.001182730 -0.000061789 6 6 -0.001973710 0.003683542 -0.002226387 7 6 0.000096320 -0.001060684 0.000331550 8 6 0.000034264 -0.001797406 0.002260556 9 1 -0.001101950 0.000012410 0.000002778 10 1 -0.000676225 -0.000122664 0.000113982 11 1 -0.000043918 0.000243281 -0.000597844 12 1 0.000049684 0.000278010 -0.000198273 13 1 0.000634131 0.000191541 -0.000748409 14 1 -0.000573375 -0.000600015 -0.003053384 15 1 0.000157897 0.000234597 -0.000108854 16 1 0.000306244 -0.000041372 -0.000548116 17 16 -0.033075588 0.013976919 0.012555242 18 8 0.005088653 -0.001406432 0.001964122 19 8 0.015052141 -0.003691103 -0.015915841 ------------------------------------------------------------------- Cartesian Forces: Max 0.033075588 RMS 0.006396017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031668244 RMS 0.004492535 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.93D-02 DEPred=-5.81D-02 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D-01 1.2014D+00 Trust test= 6.77D-01 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01179 0.01269 0.01320 0.01778 Eigenvalues --- 0.01952 0.02064 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04966 0.05171 0.05503 0.07601 Eigenvalues --- 0.08122 0.08306 0.10548 0.11745 0.12913 Eigenvalues --- 0.15973 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17088 0.18206 0.20499 0.24990 Eigenvalues --- 0.24999 0.28032 0.28811 0.29710 0.30988 Eigenvalues --- 0.31546 0.32804 0.33107 0.33638 0.35536 Eigenvalues --- 0.35797 0.35817 0.35902 0.35999 0.36014 Eigenvalues --- 0.36695 0.38529 0.51688 0.58175 0.58791 Eigenvalues --- 0.94936 RFO step: Lambda=-1.32443913D-02 EMin= 8.49309101D-03 Quartic linear search produced a step of 0.89143. Iteration 1 RMS(Cart)= 0.05236085 RMS(Int)= 0.01572997 Iteration 2 RMS(Cart)= 0.02536380 RMS(Int)= 0.00427531 Iteration 3 RMS(Cart)= 0.00124919 RMS(Int)= 0.00407675 Iteration 4 RMS(Cart)= 0.00000897 RMS(Int)= 0.00407674 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00407674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80786 -0.00076 0.00089 -0.00643 -0.00521 2.80265 R2 2.88981 -0.00333 -0.00158 -0.00740 -0.00829 2.88152 R3 2.51880 -0.00019 -0.00027 -0.00017 -0.00043 2.51836 R4 2.86167 -0.00340 0.01279 -0.04987 -0.03757 2.82410 R5 2.52578 -0.00190 0.00117 -0.00784 -0.00667 2.51911 R6 2.82520 -0.00442 0.00224 -0.01813 -0.01565 2.80955 R7 2.08781 -0.00201 0.00020 -0.01128 -0.01108 2.07673 R8 3.64169 -0.00511 0.07795 -0.16078 -0.08027 3.56142 R9 2.53655 -0.00029 -0.00143 0.00679 0.00276 2.53931 R10 2.04786 -0.00046 -0.00022 -0.00205 -0.00226 2.04560 R11 2.85391 0.00083 0.00428 -0.00270 -0.00090 2.85301 R12 2.04068 0.00012 -0.00012 0.00077 0.00064 2.04133 R13 2.09380 0.00004 -0.00015 0.00043 0.00028 2.09408 R14 2.74301 -0.00306 0.00819 -0.02862 -0.02157 2.72144 R15 2.04295 -0.00019 -0.00064 0.00001 -0.00063 2.04233 R16 2.04367 0.00004 -0.00029 0.00066 0.00038 2.04404 R17 2.04030 0.00010 -0.00025 0.00089 0.00064 2.04094 R18 2.04173 -0.00009 -0.00054 0.00035 -0.00019 2.04154 R19 3.20716 -0.00319 -0.00056 -0.02236 -0.02120 3.18596 R20 2.77606 -0.00089 0.02140 -0.03566 -0.01426 2.76180 A1 1.95259 -0.00117 -0.00199 0.01399 0.01122 1.96381 A2 2.19488 0.00102 0.00214 -0.00559 -0.00312 2.19177 A3 2.13569 0.00015 -0.00017 -0.00848 -0.00838 2.12731 A4 1.96676 0.00131 0.00101 0.00004 -0.00092 1.96583 A5 2.17732 -0.00008 -0.00205 0.00632 0.00525 2.18256 A6 2.13901 -0.00124 0.00098 -0.00652 -0.00465 2.13436 A7 1.92886 0.00085 -0.00867 0.01449 0.00613 1.93498 A8 1.98221 -0.00054 -0.00106 -0.00552 -0.00582 1.97639 A9 1.79849 -0.00241 0.00061 -0.01734 -0.01787 1.78062 A10 1.98024 0.00070 0.00162 0.02952 0.02914 2.00938 A11 1.83236 0.00144 0.00718 -0.01699 -0.00769 1.82468 A12 1.92696 -0.00020 0.00110 -0.01031 -0.00986 1.91709 A13 2.02191 -0.00058 -0.00443 0.01215 0.00858 2.03049 A14 2.07504 0.00040 0.00457 -0.00762 -0.00388 2.07116 A15 2.18571 0.00021 -0.00005 -0.00334 -0.00420 2.18151 A16 2.01407 0.00012 0.00432 -0.00917 -0.00648 2.00759 A17 2.19259 0.00018 -0.00180 0.00698 0.00591 2.19851 A18 2.07599 -0.00030 -0.00259 0.00281 0.00097 2.07696 A19 1.88995 0.00022 -0.00520 0.01136 0.00730 1.89725 A20 2.00040 0.00083 0.00273 -0.00366 -0.00091 1.99950 A21 1.88284 0.00247 0.02852 -0.01790 0.00901 1.89185 A22 1.99969 -0.00055 -0.00536 0.01328 0.00697 2.00665 A23 1.88755 -0.00288 -0.01171 -0.00962 -0.02139 1.86617 A24 1.79520 -0.00016 -0.00698 0.00285 -0.00318 1.79202 A25 2.15512 0.00026 0.00100 0.00149 0.00244 2.15756 A26 2.15569 -0.00035 -0.00124 -0.00211 -0.00340 2.15229 A27 1.97237 0.00008 0.00024 0.00058 0.00078 1.97314 A28 2.15676 -0.00027 -0.00164 -0.00071 -0.00283 2.15392 A29 2.15495 -0.00006 0.00039 -0.00115 -0.00124 2.15372 A30 1.97148 0.00033 0.00127 0.00183 0.00261 1.97409 A31 1.67050 0.00125 -0.01634 0.06473 0.04400 1.71450 A32 1.61769 0.03167 0.24759 0.06909 0.31051 1.92820 A33 1.96891 0.00078 0.01910 0.01599 0.00102 1.96993 A34 2.05521 -0.00067 0.01177 -0.05043 -0.03770 2.01751 D1 -0.07510 0.00046 0.01069 0.03584 0.04774 -0.02736 D2 3.05158 -0.00001 0.00628 0.02416 0.03169 3.08327 D3 3.06065 0.00017 0.00583 0.02123 0.02796 3.08861 D4 -0.09587 -0.00030 0.00143 0.00955 0.01192 -0.08395 D5 0.92922 -0.00121 -0.00183 -0.04210 -0.04362 0.88559 D6 -3.09755 -0.00110 -0.01145 -0.01716 -0.02846 -3.12601 D7 -1.10980 0.00075 -0.00053 -0.02721 -0.02707 -1.13687 D8 -2.20675 -0.00094 0.00284 -0.02807 -0.02470 -2.23146 D9 0.04966 -0.00083 -0.00678 -0.00313 -0.00954 0.04012 D10 2.03741 0.00102 0.00413 -0.01318 -0.00815 2.02926 D11 3.13917 -0.00008 0.00199 -0.00192 0.00014 3.13931 D12 0.00079 0.00034 0.00402 0.01507 0.01915 0.01994 D13 -0.00885 -0.00039 -0.00334 -0.01790 -0.02131 -0.03015 D14 3.13596 0.00002 -0.00132 -0.00092 -0.00230 3.13366 D15 -0.82102 -0.00076 -0.01499 -0.00807 -0.02325 -0.84427 D16 -3.06954 -0.00201 -0.00879 -0.05647 -0.06406 -3.13360 D17 1.12892 0.00003 -0.00995 -0.03025 -0.03842 1.09051 D18 2.33512 -0.00031 -0.01068 0.00319 -0.00781 2.32731 D19 0.08660 -0.00156 -0.00447 -0.04520 -0.04862 0.03798 D20 -1.99813 0.00048 -0.00563 -0.01899 -0.02298 -2.02110 D21 -3.13934 0.00105 0.00787 0.03884 0.04666 -3.09268 D22 0.00158 -0.00026 -0.00004 -0.01454 -0.01461 -0.01303 D23 -0.01408 0.00056 0.00304 0.02612 0.02919 0.01511 D24 3.12684 -0.00075 -0.00487 -0.02726 -0.03208 3.09475 D25 0.88870 -0.00111 0.00347 -0.01827 -0.01398 0.87472 D26 -2.28575 -0.00026 0.00611 0.01938 0.02557 -2.26018 D27 3.13829 -0.00054 -0.00415 0.01115 0.00852 -3.13638 D28 -0.03616 0.00032 -0.00151 0.04880 0.04807 0.01191 D29 -1.03932 0.00057 0.00282 0.00398 0.00779 -1.03153 D30 2.06942 0.00143 0.00546 0.04163 0.04733 2.11676 D31 -1.05370 -0.00428 -0.02062 -0.02295 -0.04862 -1.10232 D32 0.92288 0.00071 0.01985 0.00820 0.03850 0.96138 D33 0.96651 -0.00376 -0.02717 -0.02059 -0.05189 0.91462 D34 2.94309 0.00123 0.01330 0.01056 0.03524 2.97833 D35 3.10693 -0.00214 -0.02026 -0.00123 -0.02707 3.07985 D36 -1.19968 0.00285 0.02020 0.02992 0.06005 -1.13963 D37 0.00940 0.00081 0.00537 0.01702 0.02243 0.03184 D38 3.11528 0.00076 0.00324 0.03778 0.04032 -3.12758 D39 -3.09697 -0.00011 0.00244 -0.02328 -0.01995 -3.11692 D40 0.00890 -0.00016 0.00031 -0.00252 -0.00206 0.00684 D41 -0.92517 -0.00041 -0.01144 0.02337 0.01166 -0.91351 D42 3.10120 -0.00130 -0.00630 0.00792 0.00083 3.10203 D43 1.11081 0.00108 0.01325 0.00315 0.01466 1.12547 D44 2.24960 -0.00037 -0.00947 0.00397 -0.00502 2.24458 D45 -0.00722 -0.00126 -0.00432 -0.01147 -0.01585 -0.02307 D46 -1.99760 0.00112 0.01522 -0.01624 -0.00202 -1.99963 D47 1.05398 -0.00640 -0.03961 -0.03201 -0.07254 0.98144 D48 -0.98660 -0.00645 -0.04264 -0.03079 -0.07450 -1.06110 D49 -3.10859 -0.00438 -0.02697 -0.04307 -0.07104 3.10356 D50 0.00235 0.00802 0.04811 0.02983 0.08092 0.08327 D51 -1.66176 -0.02727 -0.21536 -0.07593 -0.28657 -1.94834 Item Value Threshold Converged? Maximum Force 0.031668 0.000450 NO RMS Force 0.004493 0.000300 NO Maximum Displacement 0.498437 0.001800 NO RMS Displacement 0.073082 0.001200 NO Predicted change in Energy=-4.125087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593285 -0.344221 -0.203063 2 6 0 -1.142287 0.938638 0.388936 3 6 0 0.262204 0.875904 0.895738 4 6 0 0.468584 -0.333366 1.735675 5 6 0 0.064899 -1.501527 1.208331 6 6 0 -0.502736 -1.409858 -0.187636 7 6 0 -2.813197 -0.592240 -0.678754 8 6 0 -1.870469 2.053819 0.445080 9 1 0 0.918567 -0.216086 2.713191 10 1 0 0.128668 -2.468645 1.685298 11 1 0 -0.798938 -2.378621 -0.636780 12 1 0 -3.107505 -1.540291 -1.106085 13 1 0 -1.499741 2.986721 0.843443 14 1 0 0.604003 1.819308 1.343924 15 1 0 -3.605767 0.143679 -0.694360 16 1 0 -2.871658 2.131004 0.046597 17 16 0 1.233474 0.528142 -0.681440 18 8 0 0.567944 -0.976893 -1.047952 19 8 0 0.942123 1.540013 -1.694934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483100 0.000000 3 C 2.477682 1.494450 0.000000 4 C 2.830216 2.454915 1.486749 0.000000 5 C 2.465961 2.843081 2.405997 1.343746 0.000000 6 C 1.524833 2.501378 2.642639 2.408615 1.509747 7 C 1.332660 2.505092 3.754007 4.082471 3.559681 8 C 2.499504 1.333053 2.477674 3.582661 4.119307 9 H 3.851019 3.314011 2.219547 1.082486 2.155391 10 H 3.323282 3.860758 3.439076 2.162752 1.080223 11 H 2.226630 3.489153 3.750543 3.379087 2.218095 12 H 2.130468 3.498893 4.604371 4.724477 3.927107 13 H 3.492721 2.128144 2.750042 3.961484 4.767139 14 H 3.449942 2.176491 1.098958 2.192217 3.367041 15 H 2.128264 2.806104 4.245676 4.767912 4.449801 16 H 2.797018 2.128299 3.481006 4.481441 4.813343 17 S 2.996736 2.637888 1.884621 2.677630 3.009378 18 O 2.405207 2.942583 2.702641 2.858773 2.370466 19 O 3.493466 3.008144 2.759513 3.937368 4.295280 6 7 8 9 10 6 C 0.000000 7 C 2.499585 0.000000 8 C 3.777312 3.025454 0.000000 9 H 3.443833 5.056960 4.251531 0.000000 10 H 2.242227 4.214760 5.097781 2.598947 0.000000 11 H 1.108137 2.692612 4.686697 4.341507 2.502119 12 H 2.765028 1.080754 4.105363 5.705229 4.373382 13 H 4.624614 4.105024 1.080018 4.427430 5.755124 14 H 3.741399 4.645864 2.643091 2.473190 4.327704 15 H 3.507000 1.081660 2.821032 5.675423 5.141305 16 H 4.266656 2.818796 1.080336 5.194743 5.730974 17 S 2.648417 4.198906 3.637472 3.489493 3.975271 18 O 1.440124 3.422920 4.166560 3.853305 3.144668 19 O 3.614042 4.436390 3.571321 4.745102 5.306318 11 12 13 14 15 11 H 0.000000 12 H 2.500505 0.000000 13 H 5.609731 5.184535 0.000000 14 H 4.849129 5.573575 2.457452 0.000000 15 H 3.774070 1.803756 3.857859 4.968350 0.000000 16 H 5.009979 3.855218 1.802602 3.722960 2.244414 17 S 3.547107 4.827301 3.979993 2.483031 4.854506 18 O 2.000568 3.718833 4.854167 3.679825 4.335962 19 O 4.416636 5.121962 3.807758 3.070340 4.861502 16 17 18 19 16 H 0.000000 17 S 4.466689 0.000000 18 O 4.763184 1.685939 0.000000 19 O 4.234044 1.461484 2.625530 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 -1.370382 -0.132487 -0.418967 2 6 0 -0.817669 0.844294 0.550565 3 6 0 0.441427 0.363900 1.196537 4 6 0 0.282441 -1.026950 1.697217 5 6 0 -0.216180 -1.920703 0.826449 6 6 0 -0.500858 -1.377880 -0.553275 7 6 0 -2.509921 0.006790 -1.095751 8 6 0 -1.340414 2.042200 0.812843 9 1 0 0.563985 -1.246379 2.719156 10 1 0 -0.406650 -2.964708 1.028080 11 1 0 -0.874891 -2.124462 -1.281756 12 1 0 -2.882437 -0.725814 -1.797571 13 1 0 -0.891318 2.751121 1.492683 14 1 0 0.855418 1.076976 1.923065 15 1 0 -3.147732 0.876443 -1.012762 16 1 0 -2.225705 2.424325 0.325641 17 16 0 1.603855 0.206031 -0.278466 18 8 0 0.764687 -0.989561 -1.120339 19 8 0 1.677436 1.469688 -1.009008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3562593 1.1277845 0.9712131 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 353.0147743927 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 -0.012605 0.027892 0.018939 Ang= -4.13 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) = -0.309187179697E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9991 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 -0.002581684 -0.001651891 0.001832494 2 6 -0.007027767 -0.000831003 -0.001700594 3 6 0.004284344 0.000142494 -0.005135073 4 6 0.000763283 -0.002329288 0.002036303 5 6 0.000120736 -0.000185098 0.002801479 6 6 -0.002609817 -0.003769331 -0.001530279 7 6 -0.000643058 0.000423476 -0.001366206 8 6 -0.002258569 0.004001085 -0.002825562 9 1 0.000447024 0.000063051 0.000509948 10 1 0.000319892 0.000306542 -0.000055749 11 1 -0.001297370 -0.000906090 0.000712274 12 1 -0.000102522 -0.000234951 0.000046057 13 1 -0.000852520 0.000045107 0.001355659 14 1 0.001653014 0.001565820 0.002421408 15 1 -0.000386535 0.000092073 0.000099967 16 1 -0.000676418 0.000111861 0.000744689 17 16 0.016006653 0.007804280 -0.006075733 18 8 -0.001514807 0.000224416 -0.001703161 19 8 -0.003643878 -0.004872553 0.007832077 ------------------------------------------------------------------- Cartesian Forces: Max 0.016006653 RMS 0.003401818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011255649 RMS 0.002279781 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.48D-03 DEPred=-4.13D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5289D+00 Trust test= 1.57D+00 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01171 0.01260 0.01324 0.01777 Eigenvalues --- 0.01907 0.02067 0.02937 0.02963 0.02974 Eigenvalues --- 0.02978 0.04901 0.05026 0.05700 0.07242 Eigenvalues --- 0.08006 0.08387 0.10571 0.11367 0.12102 Eigenvalues --- 0.12994 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.18336 0.20412 0.24986 Eigenvalues --- 0.24997 0.26133 0.28023 0.29263 0.30159 Eigenvalues --- 0.31160 0.32567 0.32808 0.33261 0.35428 Eigenvalues --- 0.35601 0.35799 0.35819 0.35905 0.36002 Eigenvalues --- 0.36015 0.37549 0.51622 0.58378 0.58808 Eigenvalues --- 0.94994 RFO step: Lambda=-7.84689200D-04 EMin= 8.48460620D-03 Quartic linear search produced a step of -0.28155. Iteration 1 RMS(Cart)= 0.01987276 RMS(Int)= 0.00084198 Iteration 2 RMS(Cart)= 0.00054525 RMS(Int)= 0.00069039 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00069039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80265 0.00160 0.00147 0.00236 0.00366 2.80632 R2 2.88152 0.00273 0.00234 0.00182 0.00393 2.88544 R3 2.51836 0.00142 0.00012 0.00161 0.00173 2.52010 R4 2.82410 0.01126 0.01058 0.02159 0.03230 2.85640 R5 2.51911 0.00552 0.00188 0.00550 0.00738 2.52648 R6 2.80955 0.00370 0.00441 0.00376 0.00808 2.81762 R7 2.07673 0.00285 0.00312 0.00391 0.00703 2.08376 R8 3.56142 0.00280 0.02260 -0.00697 0.01534 3.57676 R9 2.53931 0.00038 -0.00078 0.00012 -0.00024 2.53907 R10 2.04560 0.00065 0.00064 0.00084 0.00148 2.04708 R11 2.85301 0.00273 0.00025 0.00602 0.00672 2.85973 R12 2.04133 -0.00028 -0.00018 -0.00043 -0.00061 2.04071 R13 2.09408 0.00085 -0.00008 0.00189 0.00181 2.09589 R14 2.72144 0.00486 0.00607 0.00889 0.01508 2.73652 R15 2.04233 0.00022 0.00018 0.00026 0.00044 2.04276 R16 2.04404 0.00034 -0.00011 0.00074 0.00063 2.04468 R17 2.04094 0.00025 -0.00018 0.00060 0.00042 2.04136 R18 2.04154 0.00036 0.00005 0.00064 0.00069 2.04223 R19 3.18596 0.00569 0.00597 0.00910 0.01487 3.20084 R20 2.76180 -0.00808 0.00401 -0.00727 -0.00325 2.75855 A1 1.96381 0.00044 -0.00316 -0.00247 -0.00573 1.95808 A2 2.19177 -0.00044 0.00088 0.00133 0.00216 2.19393 A3 2.12731 0.00001 0.00236 0.00155 0.00386 2.13117 A4 1.96583 -0.00146 0.00026 -0.00270 -0.00212 1.96371 A5 2.18256 -0.00093 -0.00148 -0.00239 -0.00408 2.17849 A6 2.13436 0.00239 0.00131 0.00543 0.00654 2.14090 A7 1.93498 -0.00133 -0.00172 0.00164 -0.00014 1.93484 A8 1.97639 0.00052 0.00164 0.00158 0.00299 1.97938 A9 1.78062 0.00317 0.00503 0.01169 0.01690 1.79752 A10 2.00938 -0.00048 -0.00820 -0.00905 -0.01690 1.99248 A11 1.82468 -0.00001 0.00216 0.00011 0.00189 1.82657 A12 1.91709 -0.00149 0.00278 -0.00372 -0.00093 1.91617 A13 2.03049 0.00038 -0.00241 -0.00001 -0.00265 2.02784 A14 2.07116 -0.00020 0.00109 0.00005 0.00134 2.07250 A15 2.18151 -0.00018 0.00118 -0.00004 0.00133 2.18285 A16 2.00759 0.00005 0.00182 -0.00250 -0.00044 2.00714 A17 2.19851 -0.00026 -0.00166 0.00067 -0.00114 2.19737 A18 2.07696 0.00022 -0.00027 0.00167 0.00125 2.07821 A19 1.89725 0.00095 -0.00205 -0.00210 -0.00433 1.89292 A20 1.99950 -0.00153 0.00026 -0.00334 -0.00313 1.99636 A21 1.89185 0.00028 -0.00254 0.00603 0.00376 1.89561 A22 2.00665 0.00014 -0.00196 -0.00167 -0.00352 2.00313 A23 1.86617 -0.00156 0.00602 -0.00766 -0.00170 1.86447 A24 1.79202 0.00170 0.00089 0.00958 0.01035 1.80237 A25 2.15756 -0.00009 -0.00069 0.00015 -0.00054 2.15702 A26 2.15229 0.00018 0.00096 0.00015 0.00111 2.15340 A27 1.97314 -0.00009 -0.00022 -0.00022 -0.00043 1.97271 A28 2.15392 0.00048 0.00080 0.00217 0.00264 2.15657 A29 2.15372 0.00017 0.00035 0.00115 0.00117 2.15489 A30 1.97409 -0.00056 -0.00074 -0.00130 -0.00236 1.97173 A31 1.71450 -0.00290 -0.01239 -0.01444 -0.02632 1.68818 A32 1.92820 -0.00681 -0.08742 0.02236 -0.06498 1.86323 A33 1.96993 0.00024 -0.00029 -0.01214 -0.00669 1.96323 A34 2.01751 0.00248 0.01062 0.01470 0.02518 2.04268 D1 -0.02736 0.00049 -0.01344 -0.01612 -0.02966 -0.05703 D2 3.08327 0.00075 -0.00892 -0.00358 -0.01271 3.07056 D3 3.08861 0.00084 -0.00787 0.00222 -0.00572 3.08288 D4 -0.08395 0.00110 -0.00336 0.01477 0.01123 -0.07272 D5 0.88559 0.00031 0.01228 0.01772 0.02996 0.91555 D6 -3.12601 0.00008 0.00801 0.01079 0.01879 -3.10722 D7 -1.13687 0.00150 0.00762 0.02466 0.03226 -1.10461 D8 -2.23146 -0.00001 0.00695 0.00015 0.00703 -2.22443 D9 0.04012 -0.00025 0.00269 -0.00678 -0.00414 0.03598 D10 2.02926 0.00118 0.00230 0.00709 0.00934 2.03860 D11 3.13931 -0.00007 -0.00004 -0.00815 -0.00823 3.13108 D12 0.01994 -0.00034 -0.00539 -0.01281 -0.01825 0.00170 D13 -0.03015 0.00031 0.00600 0.01176 0.01780 -0.01235 D14 3.13366 0.00004 0.00065 0.00710 0.00779 3.14145 D15 -0.84427 -0.00033 0.00655 0.01041 0.01695 -0.82732 D16 -3.13360 0.00108 0.01803 0.02021 0.03803 -3.09556 D17 1.09051 0.00071 0.01082 0.01687 0.02740 1.11791 D18 2.32731 -0.00052 0.00220 -0.00159 0.00063 2.32793 D19 0.03798 0.00089 0.01369 0.00822 0.02171 0.05969 D20 -2.02110 0.00052 0.00647 0.00488 0.01108 -2.01002 D21 -3.09268 -0.00140 -0.01314 -0.03401 -0.04713 -3.13981 D22 -0.01303 0.00065 0.00411 0.00896 0.01309 0.00006 D23 0.01511 -0.00118 -0.00822 -0.02047 -0.02870 -0.01359 D24 3.09475 0.00087 0.00903 0.02251 0.03152 3.12628 D25 0.87472 0.00068 0.00394 -0.00603 -0.00226 0.87246 D26 -2.26018 0.00057 -0.00720 -0.00523 -0.01247 -2.27265 D27 -3.13638 -0.00026 -0.00240 -0.01035 -0.01304 3.13376 D28 0.01191 -0.00036 -0.01353 -0.00955 -0.02325 -0.01134 D29 -1.03153 -0.00240 -0.00219 -0.02015 -0.02253 -1.05406 D30 2.11676 -0.00251 -0.01333 -0.01934 -0.03274 2.08401 D31 -1.10232 0.00254 0.01369 0.00631 0.02067 -1.08165 D32 0.96138 -0.00112 -0.01084 -0.00647 -0.01924 0.94215 D33 0.91462 0.00232 0.01461 0.01271 0.02792 0.94254 D34 2.97833 -0.00135 -0.00992 -0.00007 -0.01199 2.96634 D35 3.07985 0.00091 0.00762 -0.00016 0.00832 3.08817 D36 -1.13963 -0.00276 -0.01691 -0.01294 -0.03159 -1.17121 D37 0.03184 -0.00108 -0.00632 0.00633 -0.00006 0.03178 D38 -3.12758 -0.00097 -0.01135 -0.00415 -0.01543 3.14017 D39 -3.11692 -0.00097 0.00562 0.00547 0.01088 -3.10605 D40 0.00684 -0.00085 0.00058 -0.00501 -0.00449 0.00235 D41 -0.91351 -0.00077 -0.00328 -0.01483 -0.01808 -0.93159 D42 3.10203 0.00038 -0.00023 -0.00696 -0.00708 3.09495 D43 1.12547 -0.00079 -0.00413 -0.01292 -0.01679 1.10868 D44 2.24458 -0.00087 0.00141 -0.00513 -0.00381 2.24077 D45 -0.02307 0.00028 0.00446 0.00275 0.00719 -0.01588 D46 -1.99963 -0.00089 0.00057 -0.00321 -0.00252 -2.00214 D47 0.98144 0.00239 0.02042 0.00280 0.02328 1.00472 D48 -1.06110 0.00196 0.02098 0.00623 0.02733 -1.03377 D49 3.10356 0.00166 0.02000 0.00684 0.02698 3.13054 D50 0.08327 -0.00250 -0.02278 -0.00743 -0.03073 0.05254 D51 -1.94834 0.00680 0.08068 -0.02073 0.05863 -1.88971 Item Value Threshold Converged? Maximum Force 0.011256 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.101187 0.001800 NO RMS Displacement 0.019954 0.001200 NO Predicted change in Energy=-1.201082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604695 -0.348911 -0.199537 2 6 0 -1.141255 0.942833 0.367883 3 6 0 0.276950 0.871794 0.885959 4 6 0 0.472269 -0.338768 1.734215 5 6 0 0.058867 -1.504127 1.208523 6 6 0 -0.506049 -1.409277 -0.192178 7 6 0 -2.827465 -0.598418 -0.669652 8 6 0 -1.870479 2.062526 0.412341 9 1 0 0.930361 -0.223431 2.709057 10 1 0 0.125218 -2.471853 1.683162 11 1 0 -0.803048 -2.379437 -0.640145 12 1 0 -3.125764 -1.550953 -1.084648 13 1 0 -1.512011 2.992528 0.828889 14 1 0 0.620463 1.810010 1.352486 15 1 0 -3.620999 0.136968 -0.684683 16 1 0 -2.880237 2.131526 0.033466 17 16 0 1.284775 0.527760 -0.678773 18 8 0 0.572277 -0.963447 -1.049768 19 8 0 0.935704 1.568157 -1.641388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485040 0.000000 3 C 2.491789 1.511541 0.000000 4 C 2.837830 2.472413 1.491023 0.000000 5 C 2.466698 2.852119 2.407615 1.343619 0.000000 6 C 1.526910 2.499916 2.641733 2.411241 1.513305 7 C 1.333577 2.509031 3.770788 4.090750 3.560725 8 C 2.502011 1.336957 2.500722 3.605833 4.132468 9 H 3.860333 3.336595 2.224894 1.083268 2.156683 10 H 3.323257 3.872208 3.440717 2.161736 1.079897 11 H 2.227064 3.488264 3.750453 3.380584 2.219604 12 H 2.131192 3.502440 4.618599 4.728765 3.924627 13 H 3.497351 2.133362 2.775095 3.981773 4.778251 14 H 3.467137 2.196609 1.102677 2.187447 3.364463 15 H 2.130007 2.811840 4.266251 4.778309 4.451836 16 H 2.798904 2.132811 3.504497 4.498244 4.820484 17 S 3.057329 2.674584 1.892738 2.689526 3.032046 18 O 2.416558 2.929135 2.683722 2.854958 2.378193 19 O 3.493954 2.956681 2.703028 3.904591 4.281328 6 7 8 9 10 6 C 0.000000 7 C 2.504884 0.000000 8 C 3.778958 3.027730 0.000000 9 H 3.447705 5.067302 4.283131 0.000000 10 H 2.245988 4.214716 5.114526 2.599253 0.000000 11 H 1.109096 2.696510 4.688088 4.343987 2.503592 12 H 2.771187 1.080984 4.107790 5.710224 4.367803 13 H 4.629301 4.107424 1.080239 4.454504 5.767995 14 H 3.744172 4.666666 2.674403 2.463981 4.323073 15 H 3.512314 1.081996 2.824103 5.688782 5.142643 16 H 4.269071 2.819531 1.080702 5.217784 5.739804 17 S 2.682525 4.263670 3.674462 3.488165 3.990111 18 O 1.448106 3.440345 4.154676 3.847677 3.153420 19 O 3.611645 4.449692 3.512388 4.704911 5.294450 11 12 13 14 15 11 H 0.000000 12 H 2.505788 0.000000 13 H 5.614152 5.187393 0.000000 14 H 4.852673 5.591950 2.493983 0.000000 15 H 3.778244 1.803970 3.859139 4.993910 0.000000 16 H 5.011712 3.856308 1.801684 3.754742 2.245602 17 S 3.579427 4.892713 4.021211 2.492286 4.921319 18 O 2.016020 3.744580 4.850087 3.669497 4.350605 19 O 4.428233 5.151148 3.757979 3.020125 4.871051 16 17 18 19 16 H 0.000000 17 S 4.519588 0.000000 18 O 4.761523 1.693810 0.000000 19 O 4.205226 1.459762 2.625093 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 -1.398158 -0.134256 -0.395936 2 6 0 -0.808631 0.855271 0.541420 3 6 0 0.470976 0.360470 1.175876 4 6 0 0.306118 -1.029749 1.688965 5 6 0 -0.218941 -1.920194 0.830633 6 6 0 -0.523403 -1.376437 -0.548396 7 6 0 -2.553366 0.003520 -1.047811 8 6 0 -1.322654 2.062040 0.800159 9 1 0 0.613541 -1.250320 2.704006 10 1 0 -0.404926 -2.963948 1.035977 11 1 0 -0.913082 -2.125403 -1.267628 12 1 0 -2.946482 -0.736299 -1.730932 13 1 0 -0.875442 2.767225 1.485455 14 1 0 0.897059 1.064779 1.909565 15 1 0 -3.189085 0.874139 -0.955085 16 1 0 -2.228807 2.434164 0.343730 17 16 0 1.640517 0.189738 -0.302461 18 8 0 0.741744 -0.981929 -1.132157 19 8 0 1.644170 1.478912 -0.987239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3624795 1.1207752 0.9580435 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 352.5781310149 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000243 -0.006925 0.001489 Ang= 0.81 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) = -0.321918809946E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9991 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 0.001040883 0.000432202 -0.000821522 2 6 -0.000397888 0.000987148 0.001513849 3 6 0.000045639 -0.000538273 -0.004098415 4 6 -0.000268073 -0.000515600 -0.000760428 5 6 0.000846700 0.000454860 0.000224247 6 6 0.000134808 0.000348751 -0.000416967 7 6 0.000493006 0.000179523 0.000125947 8 6 0.000950338 -0.001838877 0.001351896 9 1 -0.000228772 0.000133350 0.000044502 10 1 -0.000242956 0.000217645 -0.000046504 11 1 0.000286414 0.000518879 -0.000026123 12 1 0.000045569 0.000012875 0.000037034 13 1 0.000167344 -0.000057748 -0.000477981 14 1 -0.000422660 0.000368316 0.000228057 15 1 0.000009553 -0.000009353 0.000060082 16 1 0.000326402 0.000028354 -0.000473914 17 16 -0.001093567 0.004354086 0.000720349 18 8 -0.002103497 -0.001770565 0.000225090 19 8 0.000410757 -0.003305575 0.002590799 ------------------------------------------------------------------- Cartesian Forces: Max 0.004354086 RMS 0.001174693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004162622 RMS 0.000680333 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 Update second derivatives using D2CorX and points 2 3 4 DE= -1.27D-03 DEPred=-1.20D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.4270D+00 5.4446D-01 Trust test= 1.06D+00 RLast= 1.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01176 0.01265 0.01324 0.01778 Eigenvalues --- 0.01941 0.02087 0.02932 0.02972 0.02974 Eigenvalues --- 0.03058 0.04963 0.05029 0.05641 0.07267 Eigenvalues --- 0.07995 0.08398 0.10423 0.10738 0.11411 Eigenvalues --- 0.12889 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.18122 0.20371 0.24986 Eigenvalues --- 0.25019 0.26018 0.28023 0.29239 0.30525 Eigenvalues --- 0.31320 0.32764 0.33007 0.33335 0.35422 Eigenvalues --- 0.35577 0.35798 0.35819 0.35911 0.36001 Eigenvalues --- 0.36025 0.40436 0.51715 0.58742 0.60514 Eigenvalues --- 0.92794 RFO step: Lambda=-1.56042917D-04 EMin= 8.48031421D-03 Quartic linear search produced a step of -0.07063. Iteration 1 RMS(Cart)= 0.00946566 RMS(Int)= 0.00004045 Iteration 2 RMS(Cart)= 0.00005057 RMS(Int)= 0.00002648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80632 -0.00069 -0.00026 -0.00148 -0.00173 2.80458 R2 2.88544 -0.00074 -0.00028 -0.00108 -0.00136 2.88409 R3 2.52010 -0.00062 -0.00012 -0.00069 -0.00081 2.51929 R4 2.85640 -0.00214 -0.00228 -0.00174 -0.00402 2.85238 R5 2.52648 -0.00234 -0.00052 -0.00252 -0.00304 2.52344 R6 2.81762 -0.00027 -0.00057 -0.00002 -0.00059 2.81704 R7 2.08376 0.00028 -0.00050 0.00188 0.00138 2.08514 R8 3.57676 -0.00287 -0.00108 -0.00749 -0.00859 3.56816 R9 2.53907 -0.00073 0.00002 -0.00136 -0.00134 2.53774 R10 2.04708 -0.00004 -0.00010 0.00012 0.00002 2.04710 R11 2.85973 -0.00017 -0.00047 0.00106 0.00059 2.86032 R12 2.04071 -0.00023 0.00004 -0.00068 -0.00064 2.04007 R13 2.09589 -0.00052 -0.00013 -0.00117 -0.00130 2.09459 R14 2.73652 -0.00197 -0.00107 -0.00279 -0.00385 2.73268 R15 2.04276 -0.00004 -0.00003 -0.00004 -0.00007 2.04270 R16 2.04468 -0.00001 -0.00004 0.00006 0.00002 2.04469 R17 2.04136 -0.00018 -0.00003 -0.00039 -0.00042 2.04094 R18 2.04223 -0.00014 -0.00005 -0.00025 -0.00030 2.04194 R19 3.20084 0.00113 -0.00105 0.00537 0.00431 3.20515 R20 2.75855 -0.00416 0.00023 -0.00451 -0.00428 2.75427 A1 1.95808 0.00022 0.00040 0.00104 0.00138 1.95946 A2 2.19393 -0.00018 -0.00015 -0.00088 -0.00100 2.19292 A3 2.13117 -0.00004 -0.00027 -0.00017 -0.00041 2.13076 A4 1.96371 0.00013 0.00015 -0.00048 -0.00041 1.96330 A5 2.17849 0.00037 0.00029 0.00094 0.00125 2.17973 A6 2.14090 -0.00051 -0.00046 -0.00057 -0.00101 2.13989 A7 1.93484 -0.00012 0.00001 -0.00410 -0.00412 1.93072 A8 1.97938 -0.00039 -0.00021 -0.00392 -0.00413 1.97525 A9 1.79752 0.00047 -0.00119 0.00862 0.00743 1.80494 A10 1.99248 0.00015 0.00119 -0.00245 -0.00127 1.99121 A11 1.82657 -0.00021 -0.00013 0.00045 0.00034 1.82690 A12 1.91617 0.00016 0.00007 0.00318 0.00326 1.91942 A13 2.02784 0.00022 0.00019 -0.00046 -0.00029 2.02754 A14 2.07250 -0.00022 -0.00009 -0.00032 -0.00042 2.07208 A15 2.18285 0.00000 -0.00009 0.00081 0.00071 2.18355 A16 2.00714 -0.00020 0.00003 -0.00032 -0.00028 2.00686 A17 2.19737 0.00015 0.00008 0.00032 0.00039 2.19776 A18 2.07821 0.00006 -0.00009 0.00012 0.00003 2.07824 A19 1.89292 -0.00023 0.00031 0.00216 0.00243 1.89536 A20 1.99636 0.00020 0.00022 0.00028 0.00051 1.99688 A21 1.89561 -0.00002 -0.00027 -0.00226 -0.00253 1.89309 A22 2.00313 0.00022 0.00025 0.00129 0.00154 2.00467 A23 1.86447 0.00005 0.00012 -0.00166 -0.00152 1.86294 A24 1.80237 -0.00023 -0.00073 -0.00041 -0.00115 1.80122 A25 2.15702 -0.00004 0.00004 -0.00030 -0.00026 2.15676 A26 2.15340 0.00000 -0.00008 0.00012 0.00004 2.15344 A27 1.97271 0.00005 0.00003 0.00021 0.00024 1.97295 A28 2.15657 -0.00002 -0.00019 0.00020 -0.00002 2.15654 A29 2.15489 -0.00011 -0.00008 -0.00051 -0.00063 2.15426 A30 1.97173 0.00012 0.00017 0.00028 0.00042 1.97214 A31 1.68818 0.00026 0.00186 -0.00183 0.00004 1.68822 A32 1.86323 -0.00034 0.00459 -0.00479 -0.00016 1.86307 A33 1.96323 -0.00062 0.00047 -0.00694 -0.00630 1.95694 A34 2.04268 -0.00052 -0.00178 0.00043 -0.00136 2.04133 D1 -0.05703 0.00039 0.00210 0.02121 0.02330 -0.03372 D2 3.07056 0.00013 0.00090 0.01242 0.01331 3.08386 D3 3.08288 0.00020 0.00040 0.01597 0.01637 3.09925 D4 -0.07272 -0.00005 -0.00079 0.00717 0.00637 -0.06634 D5 0.91555 -0.00030 -0.00212 -0.01398 -0.01610 0.89944 D6 -3.10722 -0.00003 -0.00133 -0.01014 -0.01147 -3.11869 D7 -1.10461 -0.00022 -0.00228 -0.01197 -0.01425 -1.11886 D8 -2.22443 -0.00012 -0.00050 -0.00895 -0.00945 -2.23388 D9 0.03598 0.00014 0.00029 -0.00511 -0.00482 0.03116 D10 2.03860 -0.00004 -0.00066 -0.00694 -0.00760 2.03099 D11 3.13108 0.00012 0.00058 0.00389 0.00447 3.13555 D12 0.00170 0.00005 0.00129 0.00085 0.00214 0.00384 D13 -0.01235 -0.00009 -0.00126 -0.00185 -0.00310 -0.01545 D14 3.14145 -0.00015 -0.00055 -0.00488 -0.00543 3.13602 D15 -0.82732 -0.00030 -0.00120 -0.01729 -0.01847 -0.84579 D16 -3.09556 -0.00006 -0.00269 -0.00690 -0.00960 -3.10516 D17 1.11791 -0.00035 -0.00194 -0.01409 -0.01603 1.10188 D18 2.32793 -0.00006 -0.00004 -0.00872 -0.00876 2.31918 D19 0.05969 0.00018 -0.00153 0.00167 0.00011 0.05980 D20 -2.01002 -0.00011 -0.00078 -0.00552 -0.00632 -2.01634 D21 -3.13981 0.00054 0.00333 0.01226 0.01559 -3.12422 D22 0.00006 -0.00033 -0.00092 -0.00661 -0.00753 -0.00748 D23 -0.01359 0.00027 0.00203 0.00261 0.00464 -0.00896 D24 3.12628 -0.00060 -0.00223 -0.01626 -0.01849 3.10779 D25 0.87246 0.00017 0.00016 0.00354 0.00368 0.87614 D26 -2.27265 0.00039 0.00088 0.01158 0.01244 -2.26021 D27 3.13376 -0.00036 0.00092 -0.00772 -0.00681 3.12695 D28 -0.01134 -0.00014 0.00164 0.00032 0.00195 -0.00939 D29 -1.05406 -0.00022 0.00159 -0.00487 -0.00329 -1.05735 D30 2.08401 0.00000 0.00231 0.00316 0.00547 2.08949 D31 -1.08165 0.00023 -0.00146 0.00153 0.00015 -1.08150 D32 0.94215 -0.00043 0.00136 -0.00801 -0.00668 0.93546 D33 0.94254 0.00021 -0.00197 0.00067 -0.00126 0.94128 D34 2.96634 -0.00045 0.00085 -0.00888 -0.00809 2.95824 D35 3.08817 0.00035 -0.00059 -0.00026 -0.00080 3.08737 D36 -1.17121 -0.00031 0.00223 -0.00980 -0.00763 -1.17885 D37 0.03178 0.00003 0.00000 0.00318 0.00318 0.03496 D38 3.14017 0.00028 0.00109 0.00742 0.00852 -3.13450 D39 -3.10605 -0.00021 -0.00077 -0.00542 -0.00621 -3.11225 D40 0.00235 0.00005 0.00032 -0.00119 -0.00087 0.00147 D41 -0.93159 0.00035 0.00128 0.00043 0.00173 -0.92987 D42 3.09495 0.00009 0.00050 -0.00287 -0.00236 3.09259 D43 1.10868 0.00023 0.00119 -0.00200 -0.00080 1.10788 D44 2.24077 0.00011 0.00027 -0.00350 -0.00322 2.23755 D45 -0.01588 -0.00015 -0.00051 -0.00680 -0.00731 -0.02319 D46 -2.00214 -0.00001 0.00018 -0.00592 -0.00575 -2.00789 D47 1.00472 -0.00019 -0.00164 -0.00147 -0.00314 1.00158 D48 -1.03377 0.00007 -0.00193 -0.00197 -0.00390 -1.03767 D49 3.13054 -0.00009 -0.00191 -0.00247 -0.00439 3.12616 D50 0.05254 -0.00028 0.00217 0.00222 0.00438 0.05691 D51 -1.88971 0.00016 -0.00414 0.01048 0.00633 -1.88338 Item Value Threshold Converged? Maximum Force 0.004163 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.033247 0.001800 NO RMS Displacement 0.009469 0.001200 NO Predicted change in Energy=-8.618650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601505 -0.347436 -0.203168 2 6 0 -1.142523 0.939991 0.375179 3 6 0 0.278566 0.872399 0.879424 4 6 0 0.476547 -0.334811 1.731288 5 6 0 0.060010 -1.501032 1.211827 6 6 0 -0.506917 -1.410888 -0.188710 7 6 0 -2.821381 -0.593293 -0.681438 8 6 0 -1.873155 2.056385 0.429935 9 1 0 0.931503 -0.214505 2.707008 10 1 0 0.120575 -2.465941 1.692167 11 1 0 -0.804935 -2.381134 -0.634108 12 1 0 -3.118525 -1.544149 -1.100997 13 1 0 -1.511701 2.986877 0.842210 14 1 0 0.619285 1.812943 1.345040 15 1 0 -3.614153 0.142908 -0.697356 16 1 0 -2.880535 2.127994 0.045697 17 16 0 1.281525 0.525493 -0.682303 18 8 0 0.570690 -0.970722 -1.046696 19 8 0 0.921509 1.554400 -1.649790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484122 0.000000 3 C 2.488910 1.509412 0.000000 4 C 2.839116 2.466889 1.490713 0.000000 5 C 2.468528 2.846868 2.406540 1.342912 0.000000 6 C 1.526192 2.499719 2.640321 2.410713 1.513617 7 C 1.333148 2.507183 3.767521 4.094434 3.565229 8 C 2.500594 1.335349 2.496752 3.596170 4.123554 9 H 3.860431 3.327442 2.224354 1.083276 2.156436 10 H 3.323541 3.863968 3.439481 2.161010 1.079558 11 H 2.226244 3.487477 3.748364 3.380049 2.220403 12 H 2.130626 3.500661 4.615409 4.733802 3.931170 13 H 3.495500 2.131702 2.770823 3.972053 4.769509 14 H 3.463537 2.192405 1.103408 2.186872 3.363474 15 H 2.129650 2.809738 4.262822 4.781250 4.454996 16 H 2.797428 2.130867 3.500220 4.491840 4.814197 17 S 3.050155 2.676954 1.888191 2.685803 3.030946 18 O 2.412148 2.933879 2.681860 2.851393 2.375489 19 O 3.474953 2.956048 2.697300 3.898564 4.273955 6 7 8 9 10 6 C 0.000000 7 C 2.503594 0.000000 8 C 3.777739 3.025736 0.000000 9 H 3.447545 5.070422 4.267097 0.000000 10 H 2.246015 4.218521 5.100944 2.599321 0.000000 11 H 1.108410 2.695305 4.686668 4.344255 2.505058 12 H 2.769570 1.080949 4.105916 5.715906 4.375298 13 H 4.627388 4.105409 1.080016 4.437969 5.754996 14 H 3.743501 4.662056 2.666259 2.462313 4.321812 15 H 3.511113 1.082004 2.821924 5.690380 5.144327 16 H 4.267633 2.817380 1.080546 5.205911 5.729028 17 S 2.681741 4.252708 3.678684 3.486767 3.991816 18 O 1.446071 3.432493 4.161273 3.846081 3.152721 19 O 3.601123 4.422614 3.519573 4.702214 5.288980 11 12 13 14 15 11 H 0.000000 12 H 2.504242 0.000000 13 H 5.612003 5.185377 0.000000 14 H 4.851361 5.587878 2.484363 0.000000 15 H 3.777101 1.804088 3.857296 4.988225 0.000000 16 H 5.010238 3.854371 1.801616 3.746503 2.242965 17 S 3.578284 4.880488 4.023017 2.491226 4.910627 18 O 2.012916 3.733908 4.854576 3.670361 4.344550 19 O 4.415953 5.120942 3.765975 3.021124 4.844757 16 17 18 19 16 H 0.000000 17 S 4.518931 0.000000 18 O 4.765114 1.696092 0.000000 19 O 4.202287 1.457495 2.619740 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 -1.390321 -0.149164 -0.400026 2 6 0 -0.821765 0.843355 0.545630 3 6 0 0.468149 0.371427 1.171516 4 6 0 0.321955 -1.018054 1.691318 5 6 0 -0.194533 -1.918032 0.838854 6 6 0 -0.505621 -1.384524 -0.543040 7 6 0 -2.541067 -0.021929 -1.060995 8 6 0 -1.354724 2.038839 0.810074 9 1 0 0.627636 -1.227941 2.709156 10 1 0 -0.374135 -2.961155 1.051177 11 1 0 -0.885989 -2.139949 -1.259438 12 1 0 -2.921502 -0.765255 -1.747426 13 1 0 -0.913964 2.751528 1.491427 14 1 0 0.881837 1.085179 1.904270 15 1 0 -3.186633 0.841776 -0.971611 16 1 0 -2.260847 2.402258 0.346989 17 16 0 1.637028 0.210145 -0.302585 18 8 0 0.754178 -0.980589 -1.126877 19 8 0 1.614411 1.490556 -0.998520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3618711 1.1223783 0.9624415 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 352.7804610664 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001152 0.000225 -0.006332 Ang= 0.74 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) = -0.322982159286E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 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 0.000193810 -0.000239603 0.000417206 2 6 0.000175305 0.000225321 -0.000116573 3 6 0.000872477 -0.000011801 -0.002130646 4 6 -0.000202166 -0.000404204 0.000372149 5 6 0.000140472 -0.000220877 0.000178220 6 6 0.000424829 0.000255354 -0.000451387 7 6 -0.000195256 -0.000027455 -0.000053360 8 6 0.000139616 0.000259075 -0.000008649 9 1 0.000024669 0.000038881 -0.000018878 10 1 -0.000040381 0.000005660 -0.000064360 11 1 0.000022609 0.000058658 0.000076621 12 1 0.000014648 0.000005093 -0.000088056 13 1 -0.000094941 -0.000010888 0.000122736 14 1 -0.000044351 0.000261419 0.000108900 15 1 0.000011713 0.000032110 -0.000090575 16 1 -0.000115971 -0.000018558 0.000133440 17 16 -0.000769631 0.002527362 0.001101108 18 8 -0.000769512 -0.001175636 -0.000489835 19 8 0.000212059 -0.001559909 0.001001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527362 RMS 0.000603326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818675 RMS 0.000302428 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 2 3 4 5 DE= -1.06D-04 DEPred=-8.62D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 1.4270D+00 1.9946D-01 Trust test= 1.23D+00 RLast= 6.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00715 0.01171 0.01278 0.01351 0.01776 Eigenvalues --- 0.02028 0.02078 0.02930 0.02968 0.02974 Eigenvalues --- 0.03548 0.04697 0.04974 0.05612 0.07130 Eigenvalues --- 0.07786 0.08412 0.10319 0.10722 0.11539 Eigenvalues --- 0.12642 0.15979 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.17909 0.20334 0.22863 Eigenvalues --- 0.25011 0.25036 0.28050 0.29170 0.30215 Eigenvalues --- 0.31332 0.32585 0.32797 0.33320 0.35015 Eigenvalues --- 0.35544 0.35798 0.35818 0.35911 0.36006 Eigenvalues --- 0.36041 0.40164 0.51954 0.58714 0.63197 Eigenvalues --- 0.86177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.20106163D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31618 -0.31618 Iteration 1 RMS(Cart)= 0.01282774 RMS(Int)= 0.00004681 Iteration 2 RMS(Cart)= 0.00007208 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80458 0.00025 -0.00055 0.00103 0.00048 2.80507 R2 2.88409 0.00008 -0.00043 0.00079 0.00037 2.88445 R3 2.51929 0.00024 -0.00026 0.00054 0.00029 2.51957 R4 2.85238 -0.00019 -0.00127 -0.00018 -0.00145 2.85092 R5 2.52344 0.00024 -0.00096 0.00059 -0.00037 2.52308 R6 2.81704 0.00058 -0.00019 0.00281 0.00262 2.81966 R7 2.08514 0.00026 0.00044 0.00143 0.00186 2.08700 R8 3.56816 -0.00174 -0.00272 -0.01023 -0.01295 3.55522 R9 2.53774 0.00012 -0.00042 0.00013 -0.00028 2.53745 R10 2.04710 0.00000 0.00001 0.00005 0.00005 2.04715 R11 2.86032 0.00015 0.00019 0.00082 0.00101 2.86133 R12 2.04007 -0.00004 -0.00020 -0.00022 -0.00042 2.03965 R13 2.09459 -0.00009 -0.00041 -0.00040 -0.00081 2.09378 R14 2.73268 -0.00050 -0.00122 -0.00179 -0.00301 2.72967 R15 2.04270 0.00003 -0.00002 0.00010 0.00008 2.04278 R16 2.04469 0.00001 0.00000 0.00008 0.00009 2.04478 R17 2.04094 0.00001 -0.00013 0.00000 -0.00013 2.04081 R18 2.04194 0.00006 -0.00009 0.00022 0.00013 2.04207 R19 3.20515 0.00098 0.00136 0.00455 0.00591 3.21106 R20 2.75427 -0.00182 -0.00135 -0.00317 -0.00453 2.74974 A1 1.95946 0.00014 0.00044 0.00088 0.00127 1.96073 A2 2.19292 -0.00007 -0.00032 -0.00046 -0.00076 2.19217 A3 2.13076 -0.00007 -0.00013 -0.00037 -0.00048 2.13028 A4 1.96330 -0.00008 -0.00013 -0.00130 -0.00149 1.96181 A5 2.17973 0.00021 0.00039 0.00156 0.00197 2.18171 A6 2.13989 -0.00014 -0.00032 -0.00007 -0.00037 2.13952 A7 1.93072 -0.00009 -0.00130 -0.00262 -0.00396 1.92676 A8 1.97525 -0.00015 -0.00131 -0.00208 -0.00340 1.97185 A9 1.80494 0.00018 0.00235 0.00380 0.00614 1.81109 A10 1.99121 0.00010 -0.00040 -0.00079 -0.00121 1.99000 A11 1.82690 -0.00007 0.00011 0.00105 0.00117 1.82808 A12 1.91942 0.00004 0.00103 0.00147 0.00250 1.92192 A13 2.02754 0.00003 -0.00009 0.00012 0.00001 2.02756 A14 2.07208 -0.00006 -0.00013 -0.00045 -0.00058 2.07150 A15 2.18355 0.00003 0.00022 0.00034 0.00056 2.18411 A16 2.00686 -0.00006 -0.00009 -0.00082 -0.00092 2.00594 A17 2.19776 0.00010 0.00012 0.00096 0.00109 2.19885 A18 2.07824 -0.00004 0.00001 -0.00013 -0.00012 2.07812 A19 1.89536 -0.00008 0.00077 0.00028 0.00103 1.89639 A20 1.99688 0.00005 0.00016 -0.00004 0.00013 1.99700 A21 1.89309 0.00005 -0.00080 0.00044 -0.00035 1.89273 A22 2.00467 -0.00003 0.00049 -0.00063 -0.00013 2.00454 A23 1.86294 0.00007 -0.00048 -0.00025 -0.00072 1.86222 A24 1.80122 -0.00005 -0.00036 0.00023 -0.00014 1.80108 A25 2.15676 0.00000 -0.00008 -0.00005 -0.00014 2.15662 A26 2.15344 0.00001 0.00001 0.00009 0.00010 2.15354 A27 1.97295 -0.00001 0.00007 -0.00008 -0.00001 1.97293 A28 2.15654 0.00006 -0.00001 0.00062 0.00059 2.15713 A29 2.15426 0.00000 -0.00020 0.00004 -0.00018 2.15408 A30 1.97214 -0.00005 0.00013 -0.00042 -0.00032 1.97183 A31 1.68822 0.00043 0.00001 0.00177 0.00177 1.68999 A32 1.86307 -0.00001 -0.00005 0.00273 0.00269 1.86575 A33 1.95694 -0.00042 -0.00199 -0.00606 -0.00805 1.94888 A34 2.04133 -0.00050 -0.00043 -0.00259 -0.00302 2.03830 D1 -0.03372 0.00005 0.00737 0.00727 0.01464 -0.01909 D2 3.08386 0.00011 0.00421 0.01597 0.02018 3.10405 D3 3.09925 0.00012 0.00518 0.01405 0.01923 3.11848 D4 -0.06634 0.00018 0.00201 0.02276 0.02477 -0.04157 D5 0.89944 0.00008 -0.00509 -0.00347 -0.00857 0.89088 D6 -3.11869 0.00001 -0.00363 -0.00412 -0.00775 -3.12644 D7 -1.11886 0.00001 -0.00451 -0.00357 -0.00807 -1.12694 D8 -2.23388 0.00001 -0.00299 -0.00998 -0.01297 -2.24685 D9 0.03116 -0.00006 -0.00152 -0.01062 -0.01215 0.01901 D10 2.03099 -0.00006 -0.00240 -0.01007 -0.01247 2.01852 D11 3.13555 -0.00011 0.00141 -0.00674 -0.00533 3.13022 D12 0.00384 0.00004 0.00068 -0.00033 0.00035 0.00419 D13 -0.01545 -0.00003 -0.00098 0.00067 -0.00031 -0.01577 D14 3.13602 0.00012 -0.00172 0.00709 0.00537 3.14139 D15 -0.84579 -0.00005 -0.00584 -0.00705 -0.01287 -0.85866 D16 -3.10516 0.00001 -0.00304 -0.00195 -0.00500 -3.11017 D17 1.10188 -0.00008 -0.00507 -0.00502 -0.01008 1.09179 D18 2.31918 -0.00012 -0.00277 -0.01555 -0.01830 2.30088 D19 0.05980 -0.00006 0.00004 -0.01046 -0.01043 0.04937 D20 -2.01634 -0.00014 -0.00200 -0.01352 -0.01551 -2.03185 D21 -3.12422 -0.00016 0.00493 -0.01103 -0.00610 -3.13032 D22 -0.00748 0.00011 -0.00238 0.00150 -0.00088 -0.00836 D23 -0.00896 -0.00009 0.00147 -0.00150 -0.00003 -0.00898 D24 3.10779 0.00018 -0.00585 0.01104 0.00520 3.11298 D25 0.87614 0.00012 0.00116 0.00422 0.00536 0.88150 D26 -2.26021 0.00011 0.00393 0.00266 0.00658 -2.25363 D27 3.12695 -0.00007 -0.00215 -0.00163 -0.00379 3.12316 D28 -0.00939 -0.00008 0.00062 -0.00320 -0.00258 -0.01197 D29 -1.05735 -0.00002 -0.00104 0.00044 -0.00060 -1.05796 D30 2.08949 -0.00003 0.00173 -0.00113 0.00061 2.09009 D31 -1.08150 0.00005 0.00005 -0.00060 -0.00053 -1.08204 D32 0.93546 -0.00024 -0.00211 -0.00570 -0.00780 0.92766 D33 0.94128 0.00000 -0.00040 -0.00154 -0.00193 0.93934 D34 2.95824 -0.00029 -0.00256 -0.00664 -0.00920 2.94904 D35 3.08737 0.00010 -0.00025 -0.00105 -0.00130 3.08607 D36 -1.17885 -0.00019 -0.00241 -0.00615 -0.00857 -1.18742 D37 0.03496 -0.00001 0.00101 -0.00088 0.00013 0.03509 D38 -3.13450 0.00003 0.00269 -0.00033 0.00237 -3.13213 D39 -3.11225 0.00000 -0.00196 0.00080 -0.00117 -3.11343 D40 0.00147 0.00004 -0.00028 0.00134 0.00107 0.00254 D41 -0.92987 0.00003 0.00055 0.00062 0.00118 -0.92869 D42 3.09259 0.00006 -0.00075 0.00095 0.00021 3.09279 D43 1.10788 0.00009 -0.00025 0.00115 0.00090 1.10878 D44 2.23755 -0.00001 -0.00102 0.00009 -0.00092 2.23663 D45 -0.02319 0.00002 -0.00231 0.00042 -0.00189 -0.02507 D46 -2.00789 0.00005 -0.00182 0.00063 -0.00119 -2.00908 D47 1.00158 -0.00006 -0.00099 -0.00211 -0.00312 0.99846 D48 -1.03767 -0.00003 -0.00123 -0.00254 -0.00377 -1.04144 D49 3.12616 0.00000 -0.00139 -0.00182 -0.00322 3.12294 D50 0.05691 -0.00010 0.00138 0.00198 0.00336 0.06027 D51 -1.88338 -0.00017 0.00200 -0.00020 0.00181 -1.88157 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.053363 0.001800 NO RMS Displacement 0.012830 0.001200 NO Predicted change in Energy=-3.832577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599454 -0.346567 -0.205139 2 6 0 -1.142020 0.940485 0.375915 3 6 0 0.281907 0.874496 0.869960 4 6 0 0.478917 -0.329338 1.729227 5 6 0 0.060103 -1.497674 1.216785 6 6 0 -0.507754 -1.413155 -0.184302 7 6 0 -2.815566 -0.588178 -0.695430 8 6 0 -1.876848 2.052985 0.446678 9 1 0 0.933970 -0.203489 2.704233 10 1 0 0.117187 -2.459954 1.702298 11 1 0 -0.808022 -2.384623 -0.624432 12 1 0 -3.110759 -1.537038 -1.120954 13 1 0 -1.517166 2.981049 0.865740 14 1 0 0.621761 1.817783 1.332988 15 1 0 -3.605126 0.151275 -0.720734 16 1 0 -2.888750 2.122598 0.073935 17 16 0 1.279535 0.520921 -0.685404 18 8 0 0.569941 -0.980935 -1.043534 19 8 0 0.913028 1.534840 -1.662623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484377 0.000000 3 C 2.487238 1.508643 0.000000 4 C 2.839313 2.464009 1.492102 0.000000 5 C 2.470029 2.845484 2.407628 1.342763 0.000000 6 C 1.526386 2.501152 2.639769 2.410348 1.514150 7 C 1.333300 2.507060 3.766192 4.098730 3.571166 8 C 2.501932 1.335154 2.495642 3.587482 4.117283 9 H 3.860460 3.322571 2.225263 1.083304 2.156631 10 H 3.324391 3.861072 3.440708 2.161273 1.079335 11 H 2.226172 3.488351 3.747400 3.379367 2.220450 12 H 2.130722 3.500667 4.614045 4.740026 3.939661 13 H 3.496653 2.131798 2.770243 3.960886 4.761298 14 H 3.461798 2.190106 1.104395 2.188044 3.364702 15 H 2.129884 2.809339 4.261735 4.786722 4.461717 16 H 2.799454 2.130645 3.499211 4.482540 4.807100 17 S 3.044958 2.677006 1.881339 2.682233 3.029863 18 O 2.410727 2.938962 2.680866 2.849748 2.374025 19 O 3.460710 2.955015 2.692275 3.894645 4.267858 6 7 8 9 10 6 C 0.000000 7 C 2.503565 0.000000 8 C 3.779773 3.026771 0.000000 9 H 3.447534 5.075896 4.253108 0.000000 10 H 2.246241 4.225363 5.091107 2.600508 0.000000 11 H 1.107982 2.694901 4.688499 4.344178 2.505066 12 H 2.769169 1.080992 4.107099 5.724529 4.386588 13 H 4.629312 4.106394 1.079948 4.419208 5.742425 14 H 3.743920 4.660295 2.661562 2.462383 4.323196 15 H 3.511256 1.082051 2.822462 5.697337 5.152205 16 H 4.270525 2.818791 1.080615 5.190601 5.717255 17 S 2.680702 4.242648 3.686677 3.483365 3.992217 18 O 1.444479 3.425944 4.172790 3.844827 3.151520 19 O 3.590923 4.398304 3.535680 4.700176 5.283411 11 12 13 14 15 11 H 0.000000 12 H 2.503504 0.000000 13 H 5.613727 5.186482 0.000000 14 H 4.851390 5.586444 2.479216 0.000000 15 H 3.776750 1.804155 3.857991 4.986140 0.000000 16 H 5.013201 3.856161 1.801427 3.741900 2.242946 17 S 3.578240 4.868222 4.034825 2.487655 4.898756 18 O 2.011161 3.723277 4.868126 3.671970 4.337890 19 O 4.404775 5.091237 3.793413 3.023009 4.818207 16 17 18 19 16 H 0.000000 17 S 4.529522 0.000000 18 O 4.779456 1.699221 0.000000 19 O 4.220735 1.455099 2.613446 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 -1.383389 -0.169446 -0.403368 2 6 0 -0.835558 0.834202 0.543177 3 6 0 0.464249 0.388055 1.165639 4 6 0 0.336643 -1.000246 1.697337 5 6 0 -0.166548 -1.914214 0.852071 6 6 0 -0.483221 -1.395139 -0.534626 7 6 0 -2.527626 -0.056254 -1.078348 8 6 0 -1.395352 2.015258 0.815890 9 1 0 0.643365 -1.196612 2.717587 10 1 0 -0.334225 -2.957423 1.072441 11 1 0 -0.852578 -2.160732 -1.245305 12 1 0 -2.890952 -0.804709 -1.768531 13 1 0 -0.971232 2.733373 1.501981 14 1 0 0.864287 1.113957 1.895518 15 1 0 -3.181856 0.802189 -1.001570 16 1 0 -2.312143 2.359104 0.358732 17 16 0 1.633021 0.233623 -0.300498 18 8 0 0.771019 -0.980580 -1.119043 19 8 0 1.585457 1.500527 -1.014646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3603934 1.1224000 0.9660229 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 352.8693504521 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002449 0.000828 -0.007577 Ang= 0.92 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) = -0.323443831801E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9991 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 -0.000213516 -0.000110484 0.000210260 2 6 -0.000347783 -0.000197935 -0.000331237 3 6 0.000735324 0.000060265 -0.000116891 4 6 -0.000040368 -0.000184735 0.000435597 5 6 -0.000180553 0.000028011 0.000132410 6 6 0.000329777 0.000213082 -0.000098544 7 6 0.000046895 0.000108691 -0.000271758 8 6 -0.000253863 0.000242593 0.000108095 9 1 0.000015549 0.000034068 -0.000085958 10 1 0.000048066 -0.000051657 -0.000017939 11 1 -0.000176620 -0.000186308 0.000085519 12 1 -0.000030815 -0.000038422 0.000072784 13 1 -0.000017587 0.000023212 -0.000021071 14 1 0.000129273 -0.000017829 0.000024695 15 1 0.000005421 -0.000015675 0.000022032 16 1 -0.000063690 0.000008027 0.000044776 17 16 0.000333419 0.000291779 0.000982975 18 8 -0.000146166 -0.000510612 -0.000589007 19 8 -0.000172764 0.000303928 -0.000586738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982975 RMS 0.000263974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709865 RMS 0.000143663 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 2 3 4 5 6 DE= -4.62D-05 DEPred=-3.83D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 1.4270D+00 1.9389D-01 Trust test= 1.20D+00 RLast= 6.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00553 0.01170 0.01274 0.01358 0.01773 Eigenvalues --- 0.02023 0.02084 0.02940 0.02973 0.03004 Eigenvalues --- 0.03533 0.04587 0.05032 0.05579 0.06956 Eigenvalues --- 0.07662 0.08426 0.10155 0.10691 0.11908 Eigenvalues --- 0.12669 0.15955 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16025 0.18006 0.20422 0.21882 Eigenvalues --- 0.25010 0.25100 0.28070 0.29151 0.30241 Eigenvalues --- 0.31310 0.32802 0.33001 0.33343 0.34838 Eigenvalues --- 0.35562 0.35801 0.35819 0.35911 0.36011 Eigenvalues --- 0.36036 0.42010 0.51974 0.58803 0.63570 Eigenvalues --- 0.94905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.18299812D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26078 -0.27357 0.01280 Iteration 1 RMS(Cart)= 0.00735164 RMS(Int)= 0.00001412 Iteration 2 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80507 0.00004 0.00015 -0.00014 0.00001 2.80508 R2 2.88445 0.00013 0.00011 0.00016 0.00027 2.88472 R3 2.51957 0.00004 0.00009 -0.00011 -0.00003 2.51955 R4 2.85092 0.00071 -0.00033 0.00210 0.00177 2.85270 R5 2.52308 0.00042 -0.00006 0.00032 0.00026 2.52334 R6 2.81966 0.00027 0.00069 0.00040 0.00109 2.82076 R7 2.08700 0.00003 0.00047 0.00013 0.00060 2.08761 R8 3.55522 -0.00015 -0.00327 -0.00135 -0.00462 3.55059 R9 2.53745 0.00010 -0.00006 -0.00011 -0.00016 2.53729 R10 2.04715 -0.00007 0.00001 -0.00025 -0.00023 2.04691 R11 2.86133 0.00019 0.00025 0.00068 0.00094 2.86227 R12 2.03965 0.00004 -0.00010 0.00007 -0.00003 2.03961 R13 2.09378 0.00018 -0.00019 0.00051 0.00032 2.09410 R14 2.72967 0.00025 -0.00074 0.00012 -0.00062 2.72905 R15 2.04278 0.00001 0.00002 0.00002 0.00005 2.04282 R16 2.04478 -0.00002 0.00002 -0.00006 -0.00003 2.04475 R17 2.04081 0.00001 -0.00003 -0.00004 -0.00007 2.04074 R18 2.04207 0.00004 0.00004 0.00008 0.00012 2.04219 R19 3.21106 0.00061 0.00149 0.00219 0.00368 3.21474 R20 2.74974 0.00065 -0.00113 0.00044 -0.00069 2.74905 A1 1.96073 0.00005 0.00031 0.00000 0.00029 1.96102 A2 2.19217 -0.00004 -0.00018 -0.00009 -0.00027 2.19190 A3 2.13028 -0.00001 -0.00012 0.00010 -0.00002 2.13026 A4 1.96181 -0.00005 -0.00038 -0.00027 -0.00068 1.96113 A5 2.18171 -0.00007 0.00050 -0.00020 0.00031 2.18201 A6 2.13952 0.00012 -0.00008 0.00049 0.00042 2.13993 A7 1.92676 -0.00013 -0.00098 -0.00154 -0.00253 1.92423 A8 1.97185 0.00009 -0.00083 0.00078 -0.00006 1.97179 A9 1.81109 0.00002 0.00151 0.00139 0.00289 1.81398 A10 1.99000 -0.00002 -0.00030 -0.00091 -0.00122 1.98879 A11 1.82808 0.00011 0.00030 0.00078 0.00109 1.82917 A12 1.92192 -0.00007 0.00061 -0.00025 0.00036 1.92228 A13 2.02756 -0.00006 0.00001 -0.00060 -0.00059 2.02696 A14 2.07150 -0.00002 -0.00015 -0.00014 -0.00029 2.07121 A15 2.18411 0.00008 0.00014 0.00074 0.00088 2.18499 A16 2.00594 0.00009 -0.00024 0.00036 0.00012 2.00606 A17 2.19885 -0.00003 0.00028 -0.00010 0.00018 2.19903 A18 2.07812 -0.00006 -0.00003 -0.00032 -0.00035 2.07777 A19 1.89639 -0.00005 0.00024 0.00009 0.00032 1.89670 A20 1.99700 -0.00008 0.00003 -0.00105 -0.00102 1.99599 A21 1.89273 0.00010 -0.00006 -0.00012 -0.00018 1.89255 A22 2.00454 -0.00004 -0.00005 -0.00116 -0.00121 2.00332 A23 1.86222 0.00007 -0.00017 0.00117 0.00101 1.86323 A24 1.80108 0.00002 -0.00002 0.00136 0.00134 1.80242 A25 2.15662 0.00000 -0.00003 0.00001 -0.00002 2.15660 A26 2.15354 0.00000 0.00003 -0.00002 0.00000 2.15354 A27 1.97293 0.00000 -0.00001 0.00007 0.00006 1.97299 A28 2.15713 0.00002 0.00015 0.00012 0.00027 2.15740 A29 2.15408 0.00001 -0.00004 -0.00001 -0.00005 2.15403 A30 1.97183 -0.00004 -0.00009 -0.00016 -0.00024 1.97158 A31 1.68999 0.00009 0.00046 0.00067 0.00113 1.69111 A32 1.86575 0.00019 0.00070 0.00126 0.00196 1.86771 A33 1.94888 -0.00017 -0.00202 -0.00246 -0.00448 1.94440 A34 2.03830 -0.00021 -0.00077 -0.00159 -0.00236 2.03594 D1 -0.01909 0.00001 0.00352 0.00559 0.00911 -0.00998 D2 3.10405 0.00006 0.00509 0.00706 0.01215 3.11620 D3 3.11848 0.00003 0.00480 0.00705 0.01185 3.13033 D4 -0.04157 0.00008 0.00638 0.00851 0.01489 -0.02668 D5 0.89088 0.00005 -0.00203 -0.00316 -0.00519 0.88568 D6 -3.12644 -0.00010 -0.00187 -0.00553 -0.00741 -3.13385 D7 -1.12694 -0.00005 -0.00192 -0.00453 -0.00645 -1.13339 D8 -2.24685 0.00004 -0.00326 -0.00456 -0.00782 -2.25467 D9 0.01901 -0.00012 -0.00311 -0.00693 -0.01004 0.00898 D10 2.01852 -0.00007 -0.00316 -0.00592 -0.00908 2.00944 D11 3.13022 0.00006 -0.00145 0.00272 0.00128 3.13150 D12 0.00419 -0.00003 0.00006 -0.00224 -0.00217 0.00202 D13 -0.01577 0.00008 -0.00004 0.00431 0.00427 -0.01150 D14 3.14139 -0.00001 0.00147 -0.00065 0.00082 -3.14098 D15 -0.85866 -0.00006 -0.00312 -0.00497 -0.00809 -0.86675 D16 -3.11017 0.00000 -0.00118 -0.00306 -0.00424 -3.11441 D17 1.09179 0.00002 -0.00242 -0.00403 -0.00645 1.08534 D18 2.30088 -0.00011 -0.00466 -0.00639 -0.01104 2.28983 D19 0.04937 -0.00005 -0.00272 -0.00448 -0.00720 0.04217 D20 -2.03185 -0.00003 -0.00396 -0.00544 -0.00941 -2.04126 D21 -3.13032 -0.00001 -0.00179 0.00204 0.00025 -3.13008 D22 -0.00836 0.00003 -0.00013 -0.00127 -0.00141 -0.00976 D23 -0.00898 0.00004 -0.00007 0.00364 0.00357 -0.00541 D24 3.11298 0.00008 0.00159 0.00033 0.00192 3.11491 D25 0.88150 0.00002 0.00135 0.00062 0.00197 0.88347 D26 -2.25363 -0.00001 0.00156 0.00038 0.00193 -2.25170 D27 3.12316 0.00001 -0.00090 -0.00040 -0.00130 3.12187 D28 -0.01197 -0.00002 -0.00070 -0.00064 -0.00134 -0.01331 D29 -1.05796 0.00000 -0.00012 -0.00070 -0.00082 -1.05877 D30 2.09009 -0.00003 0.00009 -0.00095 -0.00086 2.08924 D31 -1.08204 0.00006 -0.00014 0.00041 0.00028 -1.08176 D32 0.92766 -0.00003 -0.00195 -0.00165 -0.00359 0.92407 D33 0.93934 -0.00003 -0.00049 -0.00042 -0.00091 0.93843 D34 2.94904 -0.00013 -0.00230 -0.00248 -0.00477 2.94427 D35 3.08607 -0.00003 -0.00033 -0.00118 -0.00151 3.08456 D36 -1.18742 -0.00012 -0.00214 -0.00323 -0.00537 -1.19279 D37 0.03509 0.00000 -0.00001 0.00166 0.00165 0.03675 D38 -3.13213 -0.00004 0.00051 -0.00086 -0.00035 -3.13248 D39 -3.11343 0.00003 -0.00023 0.00192 0.00169 -3.11174 D40 0.00254 -0.00001 0.00029 -0.00061 -0.00032 0.00222 D41 -0.92869 -0.00013 0.00029 -0.00135 -0.00106 -0.92975 D42 3.09279 0.00005 0.00008 0.00097 0.00105 3.09384 D43 1.10878 0.00000 0.00025 -0.00083 -0.00059 1.10820 D44 2.23663 -0.00009 -0.00020 0.00098 0.00078 2.23742 D45 -0.02507 0.00009 -0.00040 0.00330 0.00290 -0.02217 D46 -2.00908 0.00004 -0.00024 0.00150 0.00126 -2.00782 D47 0.99846 0.00006 -0.00077 0.00047 -0.00030 0.99815 D48 -1.04144 0.00004 -0.00093 -0.00018 -0.00111 -1.04255 D49 3.12294 0.00003 -0.00078 -0.00007 -0.00085 3.12209 D50 0.06027 0.00002 0.00082 0.00081 0.00163 0.06190 D51 -1.88157 -0.00018 0.00039 -0.00021 0.00019 -1.88138 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.029793 0.001800 NO RMS Displacement 0.007353 0.001200 NO Predicted change in Energy=-8.119076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598457 -0.345723 -0.206854 2 6 0 -1.142243 0.940571 0.376848 3 6 0 0.284510 0.875556 0.865708 4 6 0 0.480599 -0.326286 1.728968 5 6 0 0.059122 -1.495139 1.220124 6 6 0 -0.508146 -1.413849 -0.181928 7 6 0 -2.811813 -0.584601 -0.705211 8 6 0 -1.880515 2.050318 0.457018 9 1 0 0.936932 -0.197750 2.702887 10 1 0 0.115104 -2.456331 1.707875 11 1 0 -0.811242 -2.386682 -0.617502 12 1 0 -3.106723 -1.533267 -1.131423 13 1 0 -1.521622 2.977956 0.877601 14 1 0 0.625680 1.819557 1.327072 15 1 0 -3.600039 0.156111 -0.734220 16 1 0 -2.894575 2.118357 0.089701 17 16 0 1.279190 0.518270 -0.687740 18 8 0 0.569605 -0.986481 -1.042966 19 8 0 0.909515 1.524895 -1.670749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484383 0.000000 3 C 2.487463 1.509581 0.000000 4 C 2.840820 2.463082 1.492680 0.000000 5 C 2.470828 2.843778 2.407613 1.342677 0.000000 6 C 1.526529 2.501521 2.639549 2.410796 1.514646 7 C 1.333287 2.506883 3.766571 4.102674 3.574670 8 C 2.502258 1.335294 2.496884 3.583429 4.112759 9 H 3.862213 3.321024 2.225504 1.083180 2.156931 10 H 3.325228 3.858950 3.440845 2.161278 1.079317 11 H 2.225725 3.488396 3.747369 3.379350 2.220192 12 H 2.130717 3.500562 4.614263 4.744209 3.943832 13 H 3.496969 2.132046 2.771704 3.956227 4.756538 14 H 3.462391 2.191140 1.104713 2.187970 3.364466 15 H 2.129856 2.809023 4.262288 4.790785 4.464925 16 H 2.799921 2.130798 3.500475 4.478312 4.802035 17 S 3.042793 2.678624 1.878894 2.681698 3.030236 18 O 2.410425 2.942759 2.681697 2.850860 2.375059 19 O 3.454291 2.956992 2.691818 3.894729 4.266253 6 7 8 9 10 6 C 0.000000 7 C 2.503669 0.000000 8 C 3.780489 3.026695 0.000000 9 H 3.448088 5.081129 4.246852 0.000000 10 H 2.246456 4.230036 5.084980 2.601276 0.000000 11 H 1.108149 2.693970 4.688806 4.344251 2.504066 12 H 2.769188 1.081016 4.107165 5.730330 4.392475 13 H 4.630085 4.106299 1.079911 4.411493 5.735827 14 H 3.744003 4.661170 2.662942 2.461559 4.323068 15 H 3.511354 1.082033 2.822026 5.702897 5.156644 16 H 4.271453 2.818637 1.080680 5.183970 5.710029 17 S 2.680206 4.237090 3.693424 3.482267 3.992784 18 O 1.444153 3.421926 4.180334 3.845574 3.151850 19 O 3.586442 4.385261 3.547919 4.700740 5.281699 11 12 13 14 15 11 H 0.000000 12 H 2.502333 0.000000 13 H 5.614207 5.186507 0.000000 14 H 4.851655 5.587169 2.480891 0.000000 15 H 3.775819 1.804197 3.857538 4.987252 0.000000 16 H 5.013561 3.856230 1.801304 3.743337 2.242083 17 S 3.579607 4.862293 4.042882 2.485938 4.892872 18 O 2.012044 3.717821 4.876328 3.673428 4.334372 19 O 4.401223 5.076750 3.809974 3.025610 4.804866 16 17 18 19 16 H 0.000000 17 S 4.537071 0.000000 18 O 4.787850 1.701168 0.000000 19 O 4.233495 1.454737 2.610873 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 -1.379414 -0.180032 -0.406281 2 6 0 -0.844258 0.828080 0.542776 3 6 0 0.461809 0.395621 1.164067 4 6 0 0.344058 -0.992189 1.700922 5 6 0 -0.152447 -1.912155 0.858351 6 6 0 -0.470402 -1.400028 -0.531175 7 6 0 -2.518761 -0.073487 -1.090527 8 6 0 -1.420318 2.000121 0.821135 9 1 0 0.652087 -1.182378 2.721816 10 1 0 -0.312662 -2.955916 1.081554 11 1 0 -0.835119 -2.171339 -1.238322 12 1 0 -2.873543 -0.825408 -1.781426 13 1 0 -1.005129 2.721907 1.508777 14 1 0 0.855484 1.126487 1.892934 15 1 0 -3.178639 0.781052 -1.018976 16 1 0 -2.342313 2.333058 0.366223 17 16 0 1.631376 0.246808 -0.298879 18 8 0 0.781051 -0.979112 -1.116216 19 8 0 1.570975 1.507615 -1.022050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590715 1.1213310 0.9677010 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 352.8589503405 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000848 0.000722 -0.004238 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323545201223E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9991 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 -0.000093160 -0.000018253 0.000140006 2 6 -0.000090256 -0.000027931 -0.000191199 3 6 0.000067544 0.000125784 0.000330496 4 6 -0.000042123 -0.000078087 0.000206898 5 6 -0.000028654 0.000049599 -0.000147170 6 6 0.000192218 0.000096301 0.000089165 7 6 -0.000056513 -0.000002004 -0.000009515 8 6 -0.000007811 0.000065798 -0.000062229 9 1 -0.000018133 0.000010814 -0.000042027 10 1 0.000004210 -0.000044929 0.000006212 11 1 -0.000070361 -0.000114742 0.000040927 12 1 0.000002519 -0.000003313 -0.000020025 13 1 -0.000012989 -0.000012921 0.000033106 14 1 0.000041436 -0.000071028 -0.000077285 15 1 0.000017220 0.000015050 -0.000051304 16 1 -0.000036244 -0.000021319 0.000078760 17 16 0.000470336 -0.000442844 0.000660279 18 8 -0.000107435 -0.000216309 -0.000190526 19 8 -0.000231805 0.000690334 -0.000794569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794569 RMS 0.000209611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073505 RMS 0.000118679 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.01D-05 DEPred=-8.12D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 1.4270D+00 1.1976D-01 Trust test= 1.25D+00 RLast= 3.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00412 0.01175 0.01260 0.01351 0.01776 Eigenvalues --- 0.02022 0.02084 0.02926 0.02965 0.03024 Eigenvalues --- 0.03674 0.04773 0.05041 0.05457 0.06874 Eigenvalues --- 0.07754 0.08459 0.10286 0.10679 0.11665 Eigenvalues --- 0.12626 0.15943 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16026 0.18070 0.20300 0.23265 Eigenvalues --- 0.25020 0.25121 0.28084 0.29377 0.30253 Eigenvalues --- 0.31324 0.32803 0.33069 0.33319 0.34503 Eigenvalues --- 0.35560 0.35800 0.35819 0.35915 0.36008 Eigenvalues --- 0.36032 0.41336 0.51893 0.58866 0.62933 Eigenvalues --- 0.98694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.92019723D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31463 -0.27099 -0.12093 0.07728 Iteration 1 RMS(Cart)= 0.00478470 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80508 0.00001 0.00016 -0.00027 -0.00011 2.80496 R2 2.88472 0.00008 0.00021 0.00003 0.00024 2.88496 R3 2.51955 0.00006 0.00007 -0.00002 0.00005 2.51960 R4 2.85270 0.00020 0.00081 -0.00022 0.00059 2.85328 R5 2.52334 0.00006 0.00030 -0.00041 -0.00011 2.52323 R6 2.82076 0.00010 0.00050 -0.00009 0.00041 2.82117 R7 2.08761 -0.00008 0.00016 -0.00029 -0.00013 2.08748 R8 3.55059 0.00022 -0.00135 0.00068 -0.00067 3.54992 R9 2.53729 0.00004 0.00004 -0.00016 -0.00012 2.53717 R10 2.04691 -0.00004 -0.00007 -0.00015 -0.00022 2.04669 R11 2.86227 -0.00006 0.00029 -0.00038 -0.00008 2.86218 R12 2.03961 0.00004 0.00002 0.00008 0.00010 2.03971 R13 2.09410 0.00010 0.00016 0.00019 0.00036 2.09446 R14 2.72905 0.00009 -0.00003 -0.00038 -0.00041 2.72864 R15 2.04282 0.00001 0.00002 0.00002 0.00004 2.04286 R16 2.04475 0.00000 -0.00001 0.00000 -0.00001 2.04473 R17 2.04074 0.00000 0.00000 -0.00006 -0.00006 2.04068 R18 2.04219 0.00001 0.00007 -0.00005 0.00002 2.04221 R19 3.21474 0.00026 0.00108 0.00092 0.00200 3.21675 R20 2.74905 0.00107 -0.00008 0.00099 0.00091 2.74996 A1 1.96102 -0.00001 0.00004 0.00003 0.00007 1.96110 A2 2.19190 0.00000 -0.00004 -0.00004 -0.00009 2.19181 A3 2.13026 0.00000 0.00000 0.00002 0.00001 2.13028 A4 1.96113 0.00001 -0.00025 0.00006 -0.00018 1.96096 A5 2.18201 -0.00001 0.00009 0.00013 0.00021 2.18222 A6 2.13993 0.00000 0.00019 -0.00018 0.00001 2.13994 A7 1.92423 -0.00005 -0.00065 -0.00066 -0.00131 1.92292 A8 1.97179 0.00004 0.00015 0.00005 0.00021 1.97199 A9 1.81398 0.00000 0.00061 0.00050 0.00110 1.81508 A10 1.98879 0.00002 -0.00034 0.00023 -0.00010 1.98868 A11 1.82917 0.00004 0.00037 0.00021 0.00057 1.82974 A12 1.92228 -0.00005 -0.00003 -0.00029 -0.00032 1.92196 A13 2.02696 -0.00004 -0.00016 -0.00025 -0.00041 2.02655 A14 2.07121 0.00000 -0.00008 -0.00003 -0.00011 2.07110 A15 2.18499 0.00004 0.00025 0.00027 0.00052 2.18551 A16 2.00606 0.00007 0.00002 0.00035 0.00037 2.00643 A17 2.19903 -0.00002 0.00008 -0.00006 0.00001 2.19905 A18 2.07777 -0.00005 -0.00012 -0.00024 -0.00036 2.07741 A19 1.89670 -0.00001 -0.00004 0.00052 0.00047 1.89718 A20 1.99599 -0.00002 -0.00035 -0.00017 -0.00052 1.99546 A21 1.89255 0.00003 0.00012 -0.00044 -0.00031 1.89223 A22 2.00332 -0.00003 -0.00051 -0.00045 -0.00096 2.00237 A23 1.86323 0.00003 0.00040 0.00020 0.00060 1.86383 A24 1.80242 0.00000 0.00050 0.00033 0.00083 1.80325 A25 2.15660 0.00000 0.00001 -0.00004 -0.00004 2.15656 A26 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A27 1.97299 0.00000 0.00000 0.00002 0.00002 1.97301 A28 2.15740 0.00000 0.00011 -0.00007 0.00004 2.15744 A29 2.15403 0.00001 0.00002 -0.00003 0.00000 2.15403 A30 1.97158 0.00000 -0.00012 0.00011 -0.00001 1.97157 A31 1.69111 -0.00006 0.00043 0.00004 0.00047 1.69158 A32 1.86771 0.00014 0.00075 0.00030 0.00105 1.86876 A33 1.94440 -0.00003 -0.00128 -0.00089 -0.00217 1.94223 A34 2.03594 -0.00001 -0.00077 -0.00048 -0.00125 2.03469 D1 -0.00998 -0.00001 0.00170 0.00243 0.00413 -0.00584 D2 3.11620 0.00003 0.00368 0.00347 0.00715 3.12335 D3 3.13033 0.00001 0.00330 0.00401 0.00731 3.13764 D4 -0.02668 0.00005 0.00527 0.00505 0.01033 -0.01635 D5 0.88568 0.00002 -0.00076 -0.00205 -0.00281 0.88287 D6 -3.13385 -0.00005 -0.00178 -0.00235 -0.00414 -3.13799 D7 -1.13339 -0.00003 -0.00128 -0.00233 -0.00361 -1.13700 D8 -2.25467 0.00000 -0.00230 -0.00357 -0.00587 -2.26054 D9 0.00898 -0.00007 -0.00332 -0.00387 -0.00719 0.00179 D10 2.00944 -0.00005 -0.00281 -0.00385 -0.00666 2.00277 D11 3.13150 -0.00003 -0.00018 -0.00155 -0.00173 3.12977 D12 0.00202 0.00004 -0.00083 0.00086 0.00002 0.00204 D13 -0.01150 0.00000 0.00157 0.00018 0.00175 -0.00975 D14 -3.14098 0.00006 0.00091 0.00258 0.00349 -3.13749 D15 -0.86675 0.00001 -0.00168 -0.00204 -0.00373 -0.87047 D16 -3.11441 0.00000 -0.00081 -0.00185 -0.00266 -3.11707 D17 1.08534 0.00003 -0.00123 -0.00183 -0.00307 1.08228 D18 2.28983 -0.00004 -0.00360 -0.00306 -0.00666 2.28318 D19 0.04217 -0.00005 -0.00273 -0.00286 -0.00559 0.03658 D20 -2.04126 -0.00001 -0.00315 -0.00285 -0.00600 -2.04726 D21 -3.13008 -0.00006 -0.00139 -0.00020 -0.00159 -3.13167 D22 -0.00976 0.00005 0.00010 0.00038 0.00048 -0.00928 D23 -0.00541 -0.00001 0.00076 0.00095 0.00172 -0.00369 D24 3.11491 0.00010 0.00226 0.00153 0.00379 3.11870 D25 0.88347 0.00001 0.00057 0.00125 0.00182 0.88529 D26 -2.25170 -0.00001 -0.00007 0.00161 0.00154 -2.25016 D27 3.12187 0.00003 -0.00005 0.00095 0.00090 3.12277 D28 -0.01331 0.00001 -0.00068 0.00131 0.00062 -0.01268 D29 -1.05877 0.00001 -0.00003 0.00086 0.00083 -1.05795 D30 2.08924 0.00000 -0.00067 0.00122 0.00055 2.08979 D31 -1.08176 0.00001 0.00005 0.00046 0.00051 -1.08125 D32 0.92407 0.00000 -0.00095 -0.00041 -0.00137 0.92270 D33 0.93843 -0.00003 -0.00027 0.00001 -0.00026 0.93818 D34 2.94427 -0.00005 -0.00128 -0.00086 -0.00213 2.94213 D35 3.08456 -0.00001 -0.00047 0.00026 -0.00021 3.08435 D36 -1.19279 -0.00002 -0.00147 -0.00061 -0.00209 -1.19488 D37 0.03675 -0.00002 0.00028 -0.00103 -0.00075 0.03600 D38 -3.13248 -0.00001 -0.00067 0.00072 0.00005 -3.13243 D39 -3.11174 -0.00001 0.00096 -0.00142 -0.00046 -3.11219 D40 0.00222 0.00000 0.00001 0.00033 0.00035 0.00257 D41 -0.92975 -0.00003 -0.00042 0.00123 0.00081 -0.92894 D42 3.09384 0.00003 0.00052 0.00138 0.00190 3.09574 D43 1.10820 0.00003 -0.00008 0.00109 0.00100 1.10920 D44 2.23742 -0.00004 0.00046 -0.00039 0.00006 2.23748 D45 -0.02217 0.00002 0.00139 -0.00025 0.00115 -0.02103 D46 -2.00782 0.00002 0.00079 -0.00053 0.00026 -2.00756 D47 0.99815 0.00003 0.00001 0.00063 0.00064 0.99880 D48 -1.04255 0.00000 -0.00021 0.00014 -0.00007 -1.04262 D49 3.12209 0.00002 -0.00007 0.00040 0.00033 3.12241 D50 0.06190 0.00001 0.00032 -0.00026 0.00006 0.06196 D51 -1.88138 -0.00011 -0.00035 -0.00036 -0.00071 -1.88209 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.020778 0.001800 NO RMS Displacement 0.004785 0.001200 NO Predicted change in Energy=-2.612652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598164 -0.345444 -0.207047 2 6 0 -1.142237 0.940627 0.377217 3 6 0 0.285756 0.876264 0.863496 4 6 0 0.481302 -0.324251 1.729099 5 6 0 0.059371 -1.493569 1.221867 6 6 0 -0.508535 -1.414395 -0.180002 7 6 0 -2.809734 -0.582541 -0.710644 8 6 0 -1.882343 2.048663 0.462975 9 1 0 0.937701 -0.194039 2.702634 10 1 0 0.114699 -2.454128 1.711052 11 1 0 -0.813421 -2.388303 -0.612393 12 1 0 -3.104035 -1.530673 -1.138513 13 1 0 -1.523960 2.975734 0.885162 14 1 0 0.628005 1.820745 1.322913 15 1 0 -3.596370 0.159664 -0.744086 16 1 0 -2.898320 2.115288 0.100696 17 16 0 1.278904 0.516186 -0.689858 18 8 0 0.568500 -0.989873 -1.042979 19 8 0 0.907764 1.519525 -1.676380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484323 0.000000 3 C 2.487526 1.509892 0.000000 4 C 2.841353 2.462394 1.492897 0.000000 5 C 2.471316 2.842992 2.407444 1.342615 0.000000 6 C 1.526656 2.501640 2.639490 2.410987 1.514602 7 C 1.333314 2.506797 3.766708 4.104873 3.577196 8 C 2.502287 1.335236 2.497117 3.580588 4.110179 9 H 3.862613 3.319815 2.225536 1.083063 2.157062 10 H 3.325590 3.857897 3.440802 2.161273 1.079369 11 H 2.225623 3.488442 3.747510 3.379231 2.219644 12 H 2.130738 3.500488 4.614333 4.746925 3.947139 13 H 3.496949 2.131990 2.771880 3.952621 4.753417 14 H 3.462511 2.191508 1.104646 2.188039 3.364258 15 H 2.129876 2.808913 4.262480 4.793561 4.467951 16 H 2.800056 2.130755 3.500769 4.474918 4.798833 17 S 3.041880 2.679687 1.878539 2.682136 3.030028 18 O 2.410084 2.944556 2.682733 2.852205 2.375384 19 O 3.452061 2.958866 2.692889 3.895981 4.265951 6 7 8 9 10 6 C 0.000000 7 C 2.503814 0.000000 8 C 3.780680 3.026660 0.000000 9 H 3.448254 5.083765 4.242456 0.000000 10 H 2.246229 4.233173 5.081437 2.601648 0.000000 11 H 1.108338 2.693640 4.688889 4.344033 2.502825 12 H 2.769276 1.081037 4.107182 5.733815 4.396935 13 H 4.630216 4.106231 1.079880 4.405728 5.731553 14 H 3.743876 4.661458 2.663323 2.461482 4.323040 15 H 3.511493 1.082027 2.821915 5.706381 5.160585 16 H 4.271830 2.818581 1.080691 5.178622 5.705356 17 S 2.679932 4.233745 3.697431 3.482793 3.992807 18 O 1.443937 3.418894 4.184164 3.846983 3.151930 19 O 3.585100 4.378484 3.555492 4.702442 5.281436 11 12 13 14 15 11 H 0.000000 12 H 2.501848 0.000000 13 H 5.614306 5.186483 0.000000 14 H 4.851722 5.587374 2.481246 0.000000 15 H 3.775485 1.804219 3.857406 4.987687 0.000000 16 H 5.013744 3.856292 1.801282 3.743733 2.241740 17 S 3.580486 4.858094 4.047976 2.485315 4.888593 18 O 2.012639 3.713369 4.880795 3.674311 4.330925 19 O 4.400644 5.068288 3.820383 3.027335 4.796418 16 17 18 19 16 H 0.000000 17 S 4.542169 0.000000 18 O 4.792584 1.702228 0.000000 19 O 4.242548 1.455218 2.610244 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 -1.377343 -0.185748 -0.407871 2 6 0 -0.849009 0.824692 0.542438 3 6 0 0.459710 0.399494 1.163916 4 6 0 0.346841 -0.987988 1.703264 5 6 0 -0.144614 -1.911135 0.861310 6 6 0 -0.463490 -1.402634 -0.529288 7 6 0 -2.513148 -0.082017 -1.098461 8 6 0 -1.434001 1.991388 0.824325 9 1 0 0.654331 -1.174920 2.724799 10 1 0 -0.301078 -2.955237 1.085825 11 1 0 -0.825737 -2.177215 -1.234422 12 1 0 -2.862235 -0.834884 -1.791259 13 1 0 -1.024259 2.714369 1.513926 14 1 0 0.850091 1.133031 1.891769 15 1 0 -3.174700 0.771618 -1.031836 16 1 0 -2.359636 2.317698 0.371982 17 16 0 1.630628 0.253600 -0.297787 18 8 0 0.786207 -0.978022 -1.114879 19 8 0 1.564230 1.511975 -1.025621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3580839 1.1205380 0.9686292 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 352.8423128305 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000339 0.000573 -0.002243 Ang= 0.27 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) = -0.323579267761E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9991 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 -0.000027952 0.000001931 -0.000037763 2 6 0.000031011 -0.000077266 -0.000016593 3 6 -0.000091520 0.000086071 0.000245198 4 6 0.000037052 0.000003810 0.000035190 5 6 -0.000052861 0.000007401 -0.000067818 6 6 0.000045884 -0.000016030 0.000099648 7 6 0.000004732 0.000011945 -0.000062059 8 6 -0.000054703 0.000069312 0.000014686 9 1 -0.000006954 -0.000002298 -0.000001061 10 1 0.000020214 -0.000030340 0.000012757 11 1 -0.000009413 -0.000031901 -0.000001126 12 1 -0.000007406 -0.000011257 0.000019357 13 1 0.000004273 0.000009557 -0.000000468 14 1 0.000024830 -0.000034104 -0.000067151 15 1 -0.000005436 0.000000086 0.000004909 16 1 -0.000007052 0.000000158 0.000013060 17 16 0.000252288 -0.000430835 0.000282240 18 8 -0.000023996 0.000003096 -0.000031305 19 8 -0.000132991 0.000440661 -0.000441700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441700 RMS 0.000123335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637181 RMS 0.000067376 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.41D-06 DEPred=-2.61D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.4270D+00 7.5026D-02 Trust test= 1.30D+00 RLast= 2.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00352 0.01174 0.01242 0.01355 0.01770 Eigenvalues --- 0.02036 0.02119 0.02896 0.02963 0.03049 Eigenvalues --- 0.03912 0.04819 0.05043 0.05384 0.06914 Eigenvalues --- 0.07779 0.08474 0.10373 0.10691 0.11566 Eigenvalues --- 0.12597 0.15964 0.15997 0.15999 0.16002 Eigenvalues --- 0.16004 0.16028 0.17957 0.20403 0.23922 Eigenvalues --- 0.25021 0.25152 0.28106 0.29279 0.30116 Eigenvalues --- 0.31243 0.32717 0.32871 0.33208 0.34362 Eigenvalues --- 0.35551 0.35801 0.35819 0.35915 0.35980 Eigenvalues --- 0.36037 0.41032 0.51818 0.58916 0.62612 Eigenvalues --- 0.80573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.51397536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43465 -0.40159 -0.14024 0.12022 -0.01304 Iteration 1 RMS(Cart)= 0.00194846 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80496 0.00004 -0.00012 0.00025 0.00012 2.80509 R2 2.88496 0.00004 0.00006 0.00011 0.00017 2.88513 R3 2.51960 0.00002 -0.00002 0.00007 0.00005 2.51965 R4 2.85328 0.00004 0.00042 -0.00027 0.00015 2.85343 R5 2.52323 0.00010 -0.00004 0.00022 0.00018 2.52341 R6 2.82117 0.00003 -0.00007 0.00012 0.00005 2.82122 R7 2.08748 -0.00005 -0.00022 -0.00006 -0.00028 2.08720 R8 3.54992 0.00017 0.00083 0.00007 0.00091 3.55083 R9 2.53717 0.00004 -0.00004 0.00011 0.00006 2.53723 R10 2.04669 0.00000 -0.00011 0.00004 -0.00007 2.04663 R11 2.86218 -0.00003 -0.00011 -0.00004 -0.00014 2.86204 R12 2.03971 0.00003 0.00008 0.00008 0.00016 2.03987 R13 2.09446 0.00003 0.00024 -0.00004 0.00019 2.09465 R14 2.72864 0.00003 0.00007 -0.00017 -0.00010 2.72855 R15 2.04286 0.00000 0.00001 0.00001 0.00002 2.04289 R16 2.04473 0.00000 -0.00002 0.00002 0.00001 2.04474 R17 2.04068 0.00001 -0.00002 0.00004 0.00002 2.04070 R18 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R19 3.21675 0.00003 0.00041 -0.00003 0.00039 3.21713 R20 2.74996 0.00064 0.00080 0.00033 0.00113 2.75109 A1 1.96110 -0.00001 -0.00008 0.00002 -0.00005 1.96105 A2 2.19181 0.00002 0.00002 0.00005 0.00007 2.19188 A3 2.13028 0.00000 0.00005 -0.00007 -0.00002 2.13026 A4 1.96096 0.00001 0.00006 0.00000 0.00006 1.96101 A5 2.18222 0.00001 -0.00010 0.00018 0.00008 2.18230 A6 2.13994 -0.00001 0.00004 -0.00017 -0.00013 2.13981 A7 1.92292 0.00000 -0.00028 0.00002 -0.00026 1.92266 A8 1.97199 0.00002 0.00040 0.00000 0.00040 1.97239 A9 1.81508 -0.00001 0.00001 0.00014 0.00015 1.81523 A10 1.98868 0.00001 0.00003 0.00041 0.00044 1.98913 A11 1.82974 0.00000 0.00016 -0.00027 -0.00011 1.82963 A12 1.92196 -0.00002 -0.00035 -0.00035 -0.00071 1.92125 A13 2.02655 -0.00001 -0.00020 0.00002 -0.00019 2.02637 A14 2.07110 0.00001 0.00000 0.00005 0.00005 2.07116 A15 2.18551 0.00000 0.00021 -0.00007 0.00013 2.18564 A16 2.00643 0.00001 0.00026 0.00001 0.00027 2.00670 A17 2.19905 -0.00001 -0.00010 -0.00005 -0.00015 2.19889 A18 2.07741 0.00000 -0.00015 0.00002 -0.00013 2.07728 A19 1.89718 0.00002 0.00014 0.00038 0.00052 1.89769 A20 1.99546 0.00000 -0.00027 0.00015 -0.00012 1.99535 A21 1.89223 -0.00001 -0.00014 -0.00047 -0.00061 1.89163 A22 2.00237 -0.00001 -0.00042 0.00012 -0.00030 2.00206 A23 1.86383 0.00001 0.00035 0.00000 0.00035 1.86419 A24 1.80325 0.00000 0.00041 -0.00028 0.00012 1.80338 A25 2.15656 0.00000 -0.00001 -0.00002 -0.00002 2.15654 A26 2.15354 0.00000 -0.00001 0.00003 0.00002 2.15356 A27 1.97301 0.00000 0.00001 -0.00001 0.00001 1.97302 A28 2.15744 0.00000 -0.00004 0.00002 -0.00002 2.15742 A29 2.15403 0.00001 0.00001 0.00004 0.00005 2.15408 A30 1.97157 0.00000 0.00003 -0.00005 -0.00002 1.97155 A31 1.69158 -0.00004 0.00005 0.00013 0.00018 1.69175 A32 1.86876 0.00004 0.00023 -0.00008 0.00015 1.86891 A33 1.94223 0.00002 -0.00031 0.00003 -0.00028 1.94195 A34 2.03469 0.00004 -0.00031 -0.00006 -0.00037 2.03432 D1 -0.00584 0.00001 0.00083 0.00145 0.00229 -0.00356 D2 3.12335 0.00002 0.00152 0.00149 0.00300 3.12635 D3 3.13764 0.00001 0.00172 0.00124 0.00297 3.14061 D4 -0.01635 0.00001 0.00241 0.00128 0.00368 -0.01267 D5 0.88287 -0.00001 -0.00069 -0.00120 -0.00189 0.88098 D6 -3.13799 -0.00001 -0.00136 -0.00059 -0.00195 -3.13994 D7 -1.13700 -0.00002 -0.00110 -0.00115 -0.00226 -1.13926 D8 -2.26054 -0.00001 -0.00154 -0.00100 -0.00254 -2.26308 D9 0.00179 0.00000 -0.00222 -0.00038 -0.00260 -0.00081 D10 2.00277 -0.00002 -0.00196 -0.00095 -0.00291 1.99986 D11 3.12977 0.00002 -0.00008 0.00064 0.00056 3.13034 D12 0.00204 0.00000 -0.00007 -0.00022 -0.00030 0.00174 D13 -0.00975 0.00002 0.00089 0.00041 0.00131 -0.00845 D14 -3.13749 -0.00001 0.00090 -0.00045 0.00045 -3.13704 D15 -0.87047 0.00001 -0.00075 -0.00082 -0.00157 -0.87204 D16 -3.11707 -0.00003 -0.00088 -0.00139 -0.00227 -3.11934 D17 1.08228 0.00000 -0.00067 -0.00105 -0.00173 1.08055 D18 2.28318 0.00000 -0.00141 -0.00085 -0.00226 2.28091 D19 0.03658 -0.00003 -0.00155 -0.00142 -0.00297 0.03361 D20 -2.04726 0.00000 -0.00134 -0.00108 -0.00242 -2.04969 D21 -3.13167 0.00000 0.00017 -0.00015 0.00002 -3.13165 D22 -0.00928 0.00001 0.00016 0.00028 0.00044 -0.00884 D23 -0.00369 0.00000 0.00093 -0.00012 0.00081 -0.00288 D24 3.11870 0.00001 0.00091 0.00031 0.00122 3.11992 D25 0.88529 -0.00001 0.00033 -0.00021 0.00012 0.88542 D26 -2.25016 -0.00001 0.00019 0.00008 0.00027 -2.24989 D27 3.12277 0.00002 0.00067 0.00015 0.00081 3.12358 D28 -0.01268 0.00002 0.00053 0.00043 0.00096 -0.01173 D29 -1.05795 0.00000 0.00036 -0.00024 0.00012 -1.05783 D30 2.08979 0.00000 0.00022 0.00004 0.00026 2.09005 D31 -1.08125 0.00000 0.00029 0.00002 0.00031 -1.08095 D32 0.92270 0.00001 0.00003 0.00008 0.00011 0.92282 D33 0.93818 -0.00001 0.00005 -0.00001 0.00004 0.93821 D34 2.94213 0.00001 -0.00020 0.00005 -0.00016 2.94197 D35 3.08435 0.00000 -0.00001 0.00012 0.00011 3.08446 D36 -1.19488 0.00001 -0.00027 0.00018 -0.00009 -1.19496 D37 0.03600 0.00000 -0.00024 0.00043 0.00019 0.03619 D38 -3.13243 -0.00001 -0.00013 -0.00019 -0.00032 -3.13274 D39 -3.11219 0.00000 -0.00010 0.00013 0.00003 -3.11216 D40 0.00257 -0.00001 0.00001 -0.00049 -0.00047 0.00209 D41 -0.92894 0.00000 0.00021 0.00020 0.00041 -0.92853 D42 3.09574 0.00000 0.00081 -0.00044 0.00037 3.09611 D43 1.10920 0.00000 0.00031 -0.00016 0.00015 1.10935 D44 2.23748 0.00001 0.00011 0.00077 0.00088 2.23836 D45 -0.02103 0.00000 0.00070 0.00013 0.00083 -0.02019 D46 -2.00756 0.00001 0.00021 0.00041 0.00062 -2.00694 D47 0.99880 0.00002 0.00056 0.00011 0.00067 0.99947 D48 -1.04262 0.00000 0.00028 -0.00010 0.00018 -1.04244 D49 3.12241 0.00001 0.00040 -0.00009 0.00031 3.12272 D50 0.06196 0.00000 -0.00022 0.00008 -0.00015 0.06182 D51 -1.88209 -0.00003 -0.00041 0.00010 -0.00031 -1.88240 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007951 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-6.863629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598083 -0.345276 -0.207437 2 6 0 -1.142373 0.940587 0.377623 3 6 0 0.286009 0.876561 0.863045 4 6 0 0.481754 -0.323476 1.729310 5 6 0 0.059375 -1.492955 1.222738 6 6 0 -0.508855 -1.414728 -0.178970 7 6 0 -2.808826 -0.581651 -0.713427 8 6 0 -1.883163 2.048118 0.465482 9 1 0 0.938423 -0.192774 2.702614 10 1 0 0.115014 -2.453357 1.712379 11 1 0 -0.814296 -2.389104 -0.610174 12 1 0 -3.103034 -1.529819 -1.141311 13 1 0 -1.524840 2.974987 0.888197 14 1 0 0.629131 1.821281 1.320965 15 1 0 -3.595014 0.160970 -0.748293 16 1 0 -2.899774 2.114380 0.104903 17 16 0 1.278615 0.515042 -0.690901 18 8 0 0.567726 -0.991270 -1.042949 19 8 0 0.907094 1.517965 -1.678585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484389 0.000000 3 C 2.487693 1.509969 0.000000 4 C 2.842039 2.462255 1.492923 0.000000 5 C 2.471788 2.842630 2.407353 1.342647 0.000000 6 C 1.526746 2.501729 2.639622 2.411155 1.514527 7 C 1.333341 2.506923 3.766915 4.106280 3.578518 8 C 2.502484 1.335333 2.497180 3.579742 4.109269 9 H 3.863355 3.319608 2.225564 1.083028 2.157135 10 H 3.326319 3.857648 3.440779 2.161291 1.079451 11 H 2.225703 3.488584 3.747748 3.379312 2.219449 12 H 2.130760 3.500608 4.614511 4.748308 3.948533 13 H 3.497131 2.132077 2.771859 3.951424 4.752280 14 H 3.462725 2.191744 1.104500 2.188252 3.364288 15 H 2.129917 2.809082 4.262724 4.795127 4.469339 16 H 2.800333 2.130874 3.500883 4.473988 4.797810 17 S 3.041262 2.680301 1.879018 2.682447 3.029953 18 O 2.409588 2.945256 2.683462 2.852850 2.375594 19 O 3.451356 2.960012 2.693887 3.896866 4.266374 6 7 8 9 10 6 C 0.000000 7 C 2.503903 0.000000 8 C 3.780918 3.026939 0.000000 9 H 3.448378 5.085513 4.241191 0.000000 10 H 2.246144 4.235170 5.080427 2.601693 0.000000 11 H 1.108441 2.693641 4.689185 4.344014 2.502399 12 H 2.769315 1.081048 4.107493 5.735575 4.399125 13 H 4.630407 4.106518 1.079893 4.403917 5.730211 14 H 3.743871 4.661800 2.663631 2.461916 4.323199 15 H 3.511599 1.082032 2.822235 5.708410 5.162744 16 H 4.272198 2.818956 1.080697 5.177143 5.704134 17 S 2.679764 4.232070 3.699241 3.483199 3.992633 18 O 1.443885 3.417233 4.185702 3.847629 3.151901 19 O 3.585310 4.375841 3.558598 4.703457 5.281802 11 12 13 14 15 11 H 0.000000 12 H 2.501759 0.000000 13 H 5.614576 5.186798 0.000000 14 H 4.851817 5.587641 2.481516 0.000000 15 H 3.775493 1.804238 3.857773 4.988173 0.000000 16 H 5.014172 3.856753 1.801287 3.744046 2.242122 17 S 3.580623 4.856251 4.050215 2.485094 4.886811 18 O 2.012764 3.711359 4.882556 3.674548 4.329305 19 O 4.401123 5.065450 3.824341 3.027633 4.793314 16 17 18 19 16 H 0.000000 17 S 4.544240 0.000000 18 O 4.794390 1.702433 0.000000 19 O 4.246031 1.455816 2.610645 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 -1.376432 -0.187883 -0.408692 2 6 0 -0.850988 0.823112 0.542732 3 6 0 0.458729 0.400820 1.164278 4 6 0 0.348345 -0.986671 1.704190 5 6 0 -0.141387 -1.910903 0.862371 6 6 0 -0.460860 -1.403749 -0.528500 7 6 0 -2.510720 -0.085137 -1.101968 8 6 0 -1.439466 1.987785 0.826185 9 1 0 0.655938 -1.172647 2.725831 10 1 0 -0.295732 -2.955340 1.087193 11 1 0 -0.821985 -2.179583 -1.232993 12 1 0 -2.857850 -0.838644 -1.795072 13 1 0 -1.031705 2.711167 1.516561 14 1 0 0.848382 1.135461 1.891184 15 1 0 -3.173226 0.767880 -1.036855 16 1 0 -2.366391 2.311724 0.374766 17 16 0 1.630188 0.256191 -0.297732 18 8 0 0.787951 -0.977376 -1.114572 19 8 0 1.561578 1.514461 -1.026738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573963 1.1201764 0.9689717 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 352.8243026535 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000190 -0.000905 Ang= 0.11 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) = -0.323587764814E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9991 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 -0.000012491 0.000014088 0.000005751 2 6 -0.000000615 0.000008420 -0.000003696 3 6 -0.000064279 -0.000010909 0.000023811 4 6 -0.000005201 0.000011644 -0.000045394 5 6 0.000007841 0.000008940 -0.000025521 6 6 -0.000058755 -0.000016169 0.000055023 7 6 0.000021617 0.000003078 0.000023850 8 6 0.000009573 -0.000045555 0.000013401 9 1 0.000000223 -0.000005525 0.000007117 10 1 0.000004315 0.000001472 0.000005504 11 1 0.000004062 0.000009487 0.000000742 12 1 0.000005020 0.000002604 -0.000005301 13 1 0.000003681 -0.000004038 -0.000002836 14 1 0.000005330 0.000002834 -0.000015382 15 1 0.000005188 0.000005064 -0.000009688 16 1 0.000011204 -0.000001736 -0.000005567 17 16 0.000021864 -0.000118668 0.000006561 18 8 0.000057006 0.000073993 0.000010789 19 8 -0.000015582 0.000060977 -0.000039163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118668 RMS 0.000029108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072554 RMS 0.000015396 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -8.50D-07 DEPred=-6.86D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.08D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.01170 0.01227 0.01360 0.01768 Eigenvalues --- 0.02050 0.02116 0.02909 0.02959 0.03121 Eigenvalues --- 0.03998 0.04479 0.05080 0.05450 0.06920 Eigenvalues --- 0.07698 0.08445 0.10077 0.10664 0.12021 Eigenvalues --- 0.12700 0.15971 0.15998 0.16000 0.16004 Eigenvalues --- 0.16010 0.16032 0.18104 0.20538 0.22512 Eigenvalues --- 0.25020 0.25184 0.28116 0.28969 0.30175 Eigenvalues --- 0.31255 0.32812 0.32844 0.33599 0.35290 Eigenvalues --- 0.35569 0.35804 0.35820 0.35900 0.35980 Eigenvalues --- 0.36083 0.41157 0.52033 0.58913 0.65064 Eigenvalues --- 0.72756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.70532195D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02667 0.04637 -0.11915 0.03934 0.00677 Iteration 1 RMS(Cart)= 0.00038020 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80509 -0.00004 -0.00001 -0.00010 -0.00011 2.80498 R2 2.88513 -0.00002 0.00001 -0.00005 -0.00004 2.88509 R3 2.51965 -0.00003 0.00000 -0.00006 -0.00005 2.51960 R4 2.85343 -0.00003 -0.00003 -0.00006 -0.00008 2.85335 R5 2.52341 -0.00006 -0.00001 -0.00004 -0.00006 2.52336 R6 2.82122 -0.00003 -0.00004 -0.00006 -0.00009 2.82112 R7 2.08720 0.00000 -0.00006 0.00002 -0.00004 2.08716 R8 3.55083 0.00002 0.00028 -0.00005 0.00023 3.55106 R9 2.53723 -0.00002 0.00000 -0.00002 -0.00002 2.53722 R10 2.04663 0.00001 -0.00001 0.00002 0.00001 2.04664 R11 2.86204 -0.00003 -0.00006 -0.00004 -0.00010 2.86195 R12 2.03987 0.00000 0.00002 0.00001 0.00002 2.03989 R13 2.09465 -0.00001 0.00002 -0.00003 -0.00001 2.09464 R14 2.72855 0.00004 0.00002 0.00011 0.00013 2.72868 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04288 R16 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04222 -0.00001 0.00000 -0.00002 -0.00002 2.04220 R19 3.21713 -0.00006 -0.00005 -0.00012 -0.00017 3.21696 R20 2.75109 0.00007 0.00016 0.00005 0.00021 2.75130 A1 1.96105 0.00000 -0.00002 0.00000 -0.00001 1.96103 A2 2.19188 0.00000 0.00001 -0.00002 0.00000 2.19188 A3 2.13026 0.00001 0.00000 0.00001 0.00002 2.13027 A4 1.96101 0.00001 0.00003 0.00002 0.00005 1.96106 A5 2.18230 -0.00001 -0.00001 -0.00003 -0.00004 2.18226 A6 2.13981 0.00000 -0.00002 0.00001 -0.00001 2.13980 A7 1.92266 0.00000 0.00004 -0.00003 0.00001 1.92267 A8 1.97239 0.00000 0.00005 0.00003 0.00008 1.97247 A9 1.81523 0.00001 -0.00009 0.00017 0.00008 1.81532 A10 1.98913 0.00001 0.00007 0.00007 0.00014 1.98927 A11 1.82963 -0.00001 -0.00002 -0.00011 -0.00013 1.82949 A12 1.92125 -0.00001 -0.00008 -0.00013 -0.00021 1.92104 A13 2.02637 0.00001 -0.00001 0.00001 0.00000 2.02637 A14 2.07116 0.00000 0.00001 0.00003 0.00004 2.07120 A15 2.18564 -0.00001 0.00000 -0.00004 -0.00004 2.18560 A16 2.00670 -0.00001 0.00003 -0.00002 0.00001 2.00671 A17 2.19889 0.00000 -0.00002 -0.00004 -0.00005 2.19884 A18 2.07728 0.00001 -0.00001 0.00005 0.00004 2.07732 A19 1.89769 0.00001 0.00003 0.00011 0.00014 1.89783 A20 1.99535 0.00000 0.00000 0.00000 0.00000 1.99535 A21 1.89163 0.00000 -0.00003 -0.00009 -0.00012 1.89151 A22 2.00206 0.00000 -0.00002 0.00004 0.00001 2.00208 A23 1.86419 -0.00001 0.00001 -0.00007 -0.00006 1.86413 A24 1.80338 0.00000 0.00000 -0.00001 -0.00001 1.80337 A25 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97302 0.00000 0.00000 0.00002 0.00002 1.97304 A28 2.15742 0.00000 -0.00001 -0.00001 -0.00003 2.15740 A29 2.15408 0.00000 0.00000 -0.00001 -0.00001 2.15407 A30 1.97155 0.00001 0.00001 0.00002 0.00003 1.97158 A31 1.69175 -0.00001 -0.00003 0.00000 -0.00003 1.69173 A32 1.86891 -0.00001 -0.00003 -0.00010 -0.00013 1.86878 A33 1.94195 0.00001 0.00010 0.00006 0.00015 1.94210 A34 2.03432 0.00001 0.00003 0.00001 0.00004 2.03435 D1 -0.00356 0.00001 -0.00016 0.00046 0.00031 -0.00325 D2 3.12635 0.00001 -0.00009 0.00054 0.00044 3.12679 D3 3.14061 0.00001 -0.00006 0.00080 0.00073 3.14134 D4 -0.01267 0.00001 0.00000 0.00087 0.00087 -0.01180 D5 0.88098 -0.00001 0.00004 -0.00035 -0.00031 0.88068 D6 -3.13994 0.00000 0.00004 -0.00021 -0.00017 -3.14010 D7 -1.13926 0.00001 0.00003 -0.00028 -0.00025 -1.13951 D8 -2.26308 -0.00001 -0.00005 -0.00067 -0.00072 -2.26379 D9 -0.00081 0.00000 -0.00005 -0.00053 -0.00058 -0.00139 D10 1.99986 0.00000 -0.00006 -0.00060 -0.00066 1.99921 D11 3.13034 -0.00001 -0.00013 -0.00020 -0.00033 3.13001 D12 0.00174 0.00001 0.00009 0.00001 0.00010 0.00184 D13 -0.00845 0.00000 -0.00003 0.00017 0.00013 -0.00831 D14 -3.13704 0.00001 0.00019 0.00037 0.00056 -3.13648 D15 -0.87204 0.00000 0.00015 -0.00029 -0.00014 -0.87218 D16 -3.11934 -0.00001 -0.00003 -0.00038 -0.00041 -3.11975 D17 1.08055 0.00000 0.00010 -0.00034 -0.00025 1.08030 D18 2.28091 0.00000 0.00009 -0.00036 -0.00027 2.28064 D19 0.03361 0.00000 -0.00008 -0.00045 -0.00054 0.03307 D20 -2.04969 0.00000 0.00004 -0.00042 -0.00038 -2.05007 D21 -3.13165 0.00000 -0.00009 0.00011 0.00003 -3.13162 D22 -0.00884 -0.00001 0.00012 -0.00032 -0.00020 -0.00905 D23 -0.00288 0.00000 -0.00002 0.00019 0.00017 -0.00271 D24 3.11992 -0.00001 0.00019 -0.00024 -0.00005 3.11987 D25 0.88542 0.00000 0.00001 -0.00006 -0.00005 0.88536 D26 -2.24989 0.00000 -0.00001 -0.00003 -0.00005 -2.24993 D27 3.12358 0.00000 0.00017 0.00001 0.00018 3.12376 D28 -0.01173 0.00001 0.00015 0.00004 0.00019 -0.01154 D29 -1.05783 -0.00001 0.00011 -0.00019 -0.00009 -1.05791 D30 2.09005 -0.00001 0.00008 -0.00016 -0.00008 2.08997 D31 -1.08095 0.00001 0.00004 0.00012 0.00015 -1.08079 D32 0.92282 0.00001 0.00012 0.00015 0.00027 0.92309 D33 0.93821 0.00001 0.00004 0.00010 0.00014 0.93835 D34 2.94197 0.00001 0.00012 0.00014 0.00026 2.94223 D35 3.08446 0.00000 0.00007 0.00005 0.00012 3.08458 D36 -1.19496 0.00001 0.00015 0.00008 0.00024 -1.19473 D37 0.03619 0.00000 -0.00013 0.00013 0.00001 0.03619 D38 -3.13274 0.00000 0.00000 -0.00009 -0.00009 -3.13284 D39 -3.11216 -0.00001 -0.00010 0.00010 0.00000 -3.11216 D40 0.00209 0.00000 0.00002 -0.00012 -0.00010 0.00199 D41 -0.92853 0.00001 0.00011 0.00002 0.00013 -0.92839 D42 3.09611 0.00000 0.00010 -0.00010 0.00000 3.09611 D43 1.10935 0.00000 0.00010 -0.00006 0.00004 1.10939 D44 2.23836 0.00001 0.00000 0.00023 0.00023 2.23859 D45 -0.02019 0.00000 -0.00001 0.00011 0.00010 -0.02010 D46 -2.00694 0.00000 -0.00001 0.00015 0.00013 -2.00681 D47 0.99947 0.00000 0.00010 0.00005 0.00015 0.99961 D48 -1.04244 0.00000 0.00008 0.00000 0.00008 -1.04236 D49 3.12272 0.00000 0.00009 0.00000 0.00009 3.12281 D50 0.06182 -0.00001 -0.00010 -0.00004 -0.00014 0.06168 D51 -1.88240 0.00001 -0.00008 0.00005 -0.00003 -1.88243 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001777 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-6.232919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5267 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3333 -DE/DX = 0.0 ! ! R4 R(2,3) 1.51 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3353 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4929 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1045 -DE/DX = 0.0 ! ! R8 R(3,17) 1.879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,9) 1.083 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0795 -DE/DX = 0.0 ! ! R13 R(6,11) 1.1084 -DE/DX = 0.0 ! ! R14 R(6,18) 1.4439 -DE/DX = 0.0 ! ! R15 R(7,12) 1.081 -DE/DX = 0.0 ! ! R16 R(7,15) 1.082 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7024 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4558 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 112.3597 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.5855 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.0546 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.3579 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.0365 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.6021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.1605 -DE/DX = 0.0 ! ! A8 A(2,3,14) 113.0098 -DE/DX = 0.0 ! ! A9 A(2,3,17) 104.0053 -DE/DX = 0.0 ! ! A10 A(4,3,14) 113.9685 -DE/DX = 0.0 ! ! A11 A(4,3,17) 104.8298 -DE/DX = 0.0 ! ! A12 A(14,3,17) 110.0797 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.1022 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.6685 -DE/DX = 0.0 ! ! A15 A(5,4,9) 125.2282 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.9753 -DE/DX = 0.0 ! ! A17 A(4,5,10) 125.9873 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.0194 -DE/DX = 0.0 ! ! A19 A(1,6,5) 108.7299 -DE/DX = 0.0 ! ! A20 A(1,6,11) 114.3249 -DE/DX = 0.0 ! ! A21 A(1,6,18) 108.3822 -DE/DX = 0.0 ! ! A22 A(5,6,11) 114.7098 -DE/DX = 0.0 ! ! A23 A(5,6,18) 106.8101 -DE/DX = 0.0 ! ! A24 A(11,6,18) 103.3258 -DE/DX = 0.0 ! ! A25 A(1,7,12) 123.5607 -DE/DX = 0.0 ! ! A26 A(1,7,15) 123.39 -DE/DX = 0.0 ! ! A27 A(12,7,15) 113.0457 -DE/DX = 0.0 ! ! A28 A(2,8,13) 123.6112 -DE/DX = 0.0 ! ! A29 A(2,8,16) 123.4195 -DE/DX = 0.0 ! ! A30 A(13,8,16) 112.9618 -DE/DX = 0.0 ! ! A31 A(3,17,18) 96.9304 -DE/DX = 0.0 ! ! A32 A(3,17,19) 107.0805 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2653 -DE/DX = 0.0 ! ! A34 A(6,18,17) 116.5579 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1268 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9436 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.7258 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 50.4766 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -179.9051 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -65.2747 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -129.6648 -DE/DX = 0.0 ! ! D9 D(7,1,6,11) -0.0465 -DE/DX = 0.0 ! ! D10 D(7,1,6,18) 114.5838 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 179.3552 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) 0.0999 -DE/DX = 0.0 ! ! D13 D(6,1,7,12) -0.4839 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -179.7393 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -49.964 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -178.725 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 61.911 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 130.6866 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 1.9256 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) -117.4384 -DE/DX = 0.0 ! ! D21 D(1,2,8,13) -179.4302 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) -0.5068 -DE/DX = 0.0 ! ! D23 D(3,2,8,13) -0.1651 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 178.7583 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 50.7307 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) -128.909 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) 178.9678 -DE/DX = 0.0 ! ! D28 D(14,3,4,9) -0.6718 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) -60.6091 -DE/DX = 0.0 ! ! D30 D(17,3,4,9) 119.7512 -DE/DX = 0.0 ! ! D31 D(2,3,17,18) -61.9336 -DE/DX = 0.0 ! ! D32 D(2,3,17,19) 52.8734 -DE/DX = 0.0 ! ! D33 D(4,3,17,18) 53.7556 -DE/DX = 0.0 ! ! D34 D(4,3,17,19) 168.5627 -DE/DX = 0.0 ! ! D35 D(14,3,17,18) 176.7266 -DE/DX = 0.0 ! ! D36 D(14,3,17,19) -68.4664 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 2.0733 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) -179.493 -DE/DX = 0.0 ! ! D39 D(9,4,5,6) -178.3138 -DE/DX = 0.0 ! ! D40 D(9,4,5,10) 0.12 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.2008 -DE/DX = 0.0 ! ! D42 D(4,5,6,11) 177.3938 -DE/DX = 0.0 ! ! D43 D(4,5,6,18) 63.5613 -DE/DX = 0.0 ! ! D44 D(10,5,6,1) 128.2485 -DE/DX = 0.0 ! ! D45 D(10,5,6,11) -1.157 -DE/DX = 0.0 ! ! D46 D(10,5,6,18) -114.9895 -DE/DX = 0.0 ! ! D47 D(1,6,18,17) 57.2651 -DE/DX = 0.0 ! ! D48 D(5,6,18,17) -59.7273 -DE/DX = 0.0 ! ! D49 D(11,6,18,17) 178.9187 -DE/DX = 0.0 ! ! D50 D(3,17,18,6) 3.5418 -DE/DX = 0.0 ! ! D51 D(19,17,18,6) -107.8535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598083 -0.345276 -0.207437 2 6 0 -1.142373 0.940587 0.377623 3 6 0 0.286009 0.876561 0.863045 4 6 0 0.481754 -0.323476 1.729310 5 6 0 0.059375 -1.492955 1.222738 6 6 0 -0.508855 -1.414728 -0.178970 7 6 0 -2.808826 -0.581651 -0.713427 8 6 0 -1.883163 2.048118 0.465482 9 1 0 0.938423 -0.192774 2.702614 10 1 0 0.115014 -2.453357 1.712379 11 1 0 -0.814296 -2.389104 -0.610174 12 1 0 -3.103034 -1.529819 -1.141311 13 1 0 -1.524840 2.974987 0.888197 14 1 0 0.629131 1.821281 1.320965 15 1 0 -3.595014 0.160970 -0.748293 16 1 0 -2.899774 2.114380 0.104903 17 16 0 1.278615 0.515042 -0.690901 18 8 0 0.567726 -0.991270 -1.042949 19 8 0 0.907094 1.517965 -1.678585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484389 0.000000 3 C 2.487693 1.509969 0.000000 4 C 2.842039 2.462255 1.492923 0.000000 5 C 2.471788 2.842630 2.407353 1.342647 0.000000 6 C 1.526746 2.501729 2.639622 2.411155 1.514527 7 C 1.333341 2.506923 3.766915 4.106280 3.578518 8 C 2.502484 1.335333 2.497180 3.579742 4.109269 9 H 3.863355 3.319608 2.225564 1.083028 2.157135 10 H 3.326319 3.857648 3.440779 2.161291 1.079451 11 H 2.225703 3.488584 3.747748 3.379312 2.219449 12 H 2.130760 3.500608 4.614511 4.748308 3.948533 13 H 3.497131 2.132077 2.771859 3.951424 4.752280 14 H 3.462725 2.191744 1.104500 2.188252 3.364288 15 H 2.129917 2.809082 4.262724 4.795127 4.469339 16 H 2.800333 2.130874 3.500883 4.473988 4.797810 17 S 3.041262 2.680301 1.879018 2.682447 3.029953 18 O 2.409588 2.945256 2.683462 2.852850 2.375594 19 O 3.451356 2.960012 2.693887 3.896866 4.266374 6 7 8 9 10 6 C 0.000000 7 C 2.503903 0.000000 8 C 3.780918 3.026939 0.000000 9 H 3.448378 5.085513 4.241191 0.000000 10 H 2.246144 4.235170 5.080427 2.601693 0.000000 11 H 1.108441 2.693641 4.689185 4.344014 2.502399 12 H 2.769315 1.081048 4.107493 5.735575 4.399125 13 H 4.630407 4.106518 1.079893 4.403917 5.730211 14 H 3.743871 4.661800 2.663631 2.461916 4.323199 15 H 3.511599 1.082032 2.822235 5.708410 5.162744 16 H 4.272198 2.818956 1.080697 5.177143 5.704134 17 S 2.679764 4.232070 3.699241 3.483199 3.992633 18 O 1.443885 3.417233 4.185702 3.847629 3.151901 19 O 3.585310 4.375841 3.558598 4.703457 5.281802 11 12 13 14 15 11 H 0.000000 12 H 2.501759 0.000000 13 H 5.614576 5.186798 0.000000 14 H 4.851817 5.587641 2.481516 0.000000 15 H 3.775493 1.804238 3.857773 4.988173 0.000000 16 H 5.014172 3.856753 1.801287 3.744046 2.242122 17 S 3.580623 4.856251 4.050215 2.485094 4.886811 18 O 2.012764 3.711359 4.882556 3.674548 4.329305 19 O 4.401123 5.065450 3.824341 3.027633 4.793314 16 17 18 19 16 H 0.000000 17 S 4.544240 0.000000 18 O 4.794390 1.702433 0.000000 19 O 4.246031 1.455816 2.610645 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 -1.376432 -0.187883 -0.408692 2 6 0 -0.850988 0.823112 0.542732 3 6 0 0.458729 0.400820 1.164278 4 6 0 0.348345 -0.986671 1.704190 5 6 0 -0.141387 -1.910903 0.862371 6 6 0 -0.460860 -1.403749 -0.528500 7 6 0 -2.510720 -0.085137 -1.101968 8 6 0 -1.439466 1.987785 0.826185 9 1 0 0.655938 -1.172647 2.725831 10 1 0 -0.295732 -2.955340 1.087193 11 1 0 -0.821985 -2.179583 -1.232993 12 1 0 -2.857850 -0.838644 -1.795072 13 1 0 -1.031705 2.711167 1.516561 14 1 0 0.848382 1.135461 1.891184 15 1 0 -3.173226 0.767880 -1.036855 16 1 0 -2.366391 2.311724 0.374766 17 16 0 1.630188 0.256191 -0.297732 18 8 0 0.787951 -0.977376 -1.114572 19 8 0 1.561578 1.514461 -1.026738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573963 1.1201764 0.9689717 ********************************************************************** 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 -- -1.17311 -1.11270 -1.03890 -1.01201 -0.98347 Alpha occ. eigenvalues -- -0.90308 -0.86570 -0.79887 -0.78179 -0.71128 Alpha occ. eigenvalues -- -0.64586 -0.63745 -0.61302 -0.59766 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52787 -0.51911 -0.50480 -0.49426 Alpha occ. eigenvalues -- -0.47269 -0.46710 -0.45291 -0.43332 -0.40922 Alpha occ. eigenvalues -- -0.39720 -0.38789 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01787 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11657 0.12698 0.13545 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20427 0.20693 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21349 0.22117 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23224 0.23515 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11270 -1.03890 -1.01201 -0.98347 1 1 C 1S 0.17616 -0.24568 -0.24599 -0.37357 -0.20964 2 1PX 0.07427 -0.05259 0.06629 0.10902 0.06573 3 1PY -0.00757 0.03903 -0.10347 -0.02048 0.14307 4 1PZ 0.03168 -0.02205 -0.04885 0.09188 0.09301 5 2 C 1S 0.20685 -0.17616 -0.39824 -0.10773 0.30634 6 1PX 0.06391 0.00084 0.04186 0.13480 0.01826 7 1PY -0.05384 0.06575 -0.04452 -0.02546 0.15542 8 1PZ -0.01201 0.01199 -0.01096 0.10154 0.08489 9 3 C 1S 0.28073 -0.14247 -0.20784 0.26614 0.19897 10 1PX -0.00424 0.07523 0.09079 0.02390 -0.04836 11 1PY -0.04000 0.08365 -0.03695 -0.11089 0.09294 12 1PZ -0.09243 -0.01352 -0.00232 0.05630 -0.02594 13 4 C 1S 0.19176 -0.24212 -0.09673 0.42529 -0.11823 14 1PX -0.01434 0.03865 0.01882 -0.01310 0.04384 15 1PY 0.03312 0.01098 -0.05246 -0.00769 0.12815 16 1PZ -0.08715 0.09001 0.00070 -0.06072 0.04416 17 5 C 1S 0.17460 -0.27817 0.00460 0.27669 -0.30050 18 1PX 0.01786 -0.01222 0.01508 0.06703 0.02348 19 1PY 0.08748 -0.09805 -0.02370 0.08479 -0.02187 20 1PZ -0.02620 0.03715 -0.06072 0.12411 0.02402 21 6 C 1S 0.22317 -0.33429 0.13909 -0.14193 -0.26710 22 1PX 0.06399 -0.04661 0.18659 0.03318 0.13131 23 1PY 0.07633 -0.04939 -0.00398 -0.08533 0.04343 24 1PZ 0.03632 -0.04561 -0.08144 0.13509 -0.07869 25 7 C 1S 0.04765 -0.10519 -0.19751 -0.38441 -0.23528 26 1PX 0.03647 -0.05635 -0.05608 -0.10659 -0.06224 27 1PY -0.00327 0.01255 -0.02146 0.00550 0.05230 28 1PZ 0.01937 -0.03226 -0.05829 -0.06043 -0.01986 29 8 C 1S 0.06485 -0.06305 -0.30858 -0.12976 0.35015 30 1PX 0.02927 -0.01288 -0.04931 0.01616 0.06906 31 1PY -0.04179 0.04186 0.11174 0.04113 -0.07976 32 1PZ -0.00966 0.00958 0.02874 0.04080 -0.00366 33 9 H 1S 0.04954 -0.06938 -0.03839 0.16654 -0.03882 34 10 H 1S 0.04180 -0.08239 0.00574 0.09549 -0.12749 35 11 H 1S 0.05767 -0.11226 0.05489 -0.08316 -0.13194 36 12 H 1S 0.01489 -0.03801 -0.05855 -0.14597 -0.11139 37 13 H 1S 0.02276 -0.01770 -0.11009 -0.03101 0.14828 38 14 H 1S 0.08797 -0.03207 -0.09533 0.10509 0.10480 39 15 H 1S 0.01414 -0.03211 -0.08920 -0.14879 -0.06595 40 16 H 1S 0.01767 -0.02295 -0.11705 -0.07419 0.11963 41 17 S 1S 0.52385 0.27475 0.06821 0.03655 0.07432 42 1PX -0.16404 0.03724 -0.04450 -0.00568 -0.08439 43 1PY 0.11674 0.25307 -0.13517 0.00428 -0.14227 44 1PZ -0.07566 -0.14130 -0.08512 0.10358 0.03367 45 1D 0 -0.00732 -0.00597 -0.00679 0.00882 0.00351 46 1D+1 -0.00537 0.00451 0.01424 -0.01369 0.00090 47 1D-1 -0.03236 -0.04494 0.01438 -0.00066 0.03588 48 1D+2 -0.03509 -0.04619 -0.00448 0.00586 0.01436 49 1D-2 0.01171 -0.00733 0.01860 -0.00312 0.01017 50 18 O 1S 0.30052 -0.21597 0.60754 -0.25974 0.34525 51 1PX -0.03866 0.12752 -0.06905 0.07626 0.07502 52 1PY 0.09011 0.06107 0.01317 -0.00362 0.07340 53 1PZ 0.11812 -0.08216 0.09938 -0.00177 0.02980 54 19 O 1S 0.39680 0.50321 -0.05979 -0.05335 -0.24200 55 1PX -0.01775 0.01545 -0.00394 -0.00009 -0.02208 56 1PY -0.20298 -0.19098 -0.00587 0.01456 0.03562 57 1PZ 0.11922 0.11177 -0.02585 0.01016 -0.02474 6 7 8 9 10 O O O O O Eigenvalues -- -0.90308 -0.86570 -0.79887 -0.78179 -0.71128 1 1 C 1S -0.13215 -0.09593 0.13864 -0.23090 -0.18989 2 1PX 0.15603 -0.21683 0.08152 -0.10700 -0.08195 3 1PY -0.04155 0.10695 0.06966 -0.15819 0.15103 4 1PZ 0.09444 -0.06593 0.12652 -0.15697 0.06406 5 2 C 1S 0.13917 -0.08711 0.10082 -0.23449 0.21440 6 1PX -0.10220 -0.17558 -0.08189 0.05851 0.15812 7 1PY 0.16736 0.16078 -0.08113 0.21389 -0.01270 8 1PZ 0.03932 0.00579 -0.14263 0.11808 0.08660 9 3 C 1S -0.25433 -0.25327 -0.25981 0.11408 0.14315 10 1PX -0.09724 0.02541 -0.00968 0.20755 -0.15356 11 1PY 0.07354 -0.09303 -0.00722 0.09485 0.20646 12 1PZ -0.00905 0.07611 -0.23590 -0.02899 -0.08227 13 4 C 1S -0.12127 0.29850 -0.19111 -0.15800 -0.23638 14 1PX -0.06792 -0.02342 -0.07404 0.05047 -0.09738 15 1PY -0.14751 -0.21885 -0.18198 0.02658 -0.05515 16 1PZ -0.03710 0.03168 -0.12977 -0.05547 -0.15014 17 5 C 1S 0.24519 0.25708 0.20452 0.09794 0.25374 18 1PX -0.04529 0.09330 -0.03762 -0.03843 -0.04323 19 1PY -0.05193 -0.00888 -0.04220 -0.10089 -0.18146 20 1PZ -0.10918 0.22493 -0.01655 -0.16441 -0.06086 21 6 C 1S 0.29058 -0.27982 -0.07799 0.18775 -0.12152 22 1PX 0.05493 0.08624 -0.09375 -0.02403 0.15151 23 1PY -0.10896 -0.05117 0.04001 -0.19326 -0.17712 24 1PZ 0.03284 0.04351 0.22749 0.01275 0.11040 25 7 C 1S -0.34275 0.26860 -0.15542 0.18076 0.19695 26 1PX -0.02575 -0.05543 0.06130 -0.11034 -0.19208 27 1PY 0.00346 0.04802 0.02959 -0.05130 0.06720 28 1PZ -0.01153 -0.00376 0.06904 -0.10087 -0.07628 29 8 C 1S 0.35760 0.25565 -0.04387 0.23134 -0.22784 30 1PX 0.01885 -0.05850 -0.02294 -0.01634 0.15177 31 1PY -0.02916 0.02654 -0.05045 0.15044 -0.18593 32 1PZ -0.00135 -0.01490 -0.05658 0.06242 -0.01119 33 9 H 1S -0.06984 0.17009 -0.15529 -0.09661 -0.21094 34 10 H 1S 0.13065 0.14152 0.11751 0.08659 0.22419 35 11 H 1S 0.14403 -0.12947 -0.11480 0.16655 -0.05007 36 12 H 1S -0.14968 0.11615 -0.12171 0.16341 0.13555 37 13 H 1S 0.15745 0.11012 -0.06672 0.18576 -0.15581 38 14 H 1S -0.10487 -0.11187 -0.21339 0.12164 0.08073 39 15 H 1S -0.14248 0.16718 -0.07948 0.10330 0.18452 40 16 H 1S 0.14683 0.15807 -0.00958 0.13271 -0.20949 41 17 S 1S -0.21778 -0.00715 0.33628 0.32329 -0.13912 42 1PX 0.08130 0.04384 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26 1PX 1.03337 27 1PY 1.12307 28 1PZ 1.03431 29 8 C 1S 1.12039 30 1PX 1.10703 31 1PY 1.04184 32 1PZ 1.09078 33 9 H 1S 0.85033 34 10 H 1S 0.83581 35 11 H 1S 0.85107 36 12 H 1S 0.84308 37 13 H 1S 0.83919 38 14 H 1S 0.82107 39 15 H 1S 0.83930 40 16 H 1S 0.83723 41 17 S 1S 1.85371 42 1PX 1.03351 43 1PY 0.76830 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05184 47 1D-1 0.06992 48 1D+2 0.08287 49 1D-2 0.09447 50 18 O 1S 1.88040 51 1PX 1.42486 52 1PY 1.61816 53 1PZ 1.64897 54 19 O 1S 1.88297 55 1PX 1.73920 56 1PY 1.41186 57 1PZ 1.61862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912383 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.414678 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.843466 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 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0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821073 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839303 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837227 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822519 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572380 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652658 Mulliken charges: 1 1 C -0.047039 2 C 0.087617 3 C -0.414678 4 C -0.095706 5 C -0.250157 6 C 0.156534 7 C -0.311880 8 C -0.360051 9 H 0.149671 10 H 0.164190 11 H 0.148933 12 H 0.156918 13 H 0.160810 14 H 0.178927 15 H 0.160697 16 H 0.162773 17 S 1.177481 18 O -0.572380 19 O -0.652658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047039 2 C 0.087617 3 C -0.235751 4 C 0.053965 5 C -0.085967 6 C 0.305466 7 C 0.005735 8 C -0.036468 17 S 1.177481 18 O -0.572380 19 O -0.652658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7577 Y= -1.5115 Z= 3.5048 Tot= 3.8913 N-N= 3.528243026535D+02 E-N=-6.337208207494D+02 KE=-3.453657918989D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173114 -0.998660 2 O -1.112698 -0.981657 3 O -1.038902 -0.956306 4 O -1.012008 -1.000992 5 O -0.983473 -0.946076 6 O -0.903080 -0.878560 7 O -0.865704 -0.847329 8 O -0.798875 -0.728188 9 O -0.781793 -0.749592 10 O -0.711284 -0.715781 11 O -0.645856 -0.621754 12 O -0.637451 -0.551003 13 O -0.613024 -0.595374 14 O -0.597657 -0.544804 15 O -0.556913 -0.514822 16 O -0.547798 -0.455914 17 O -0.527869 -0.491458 18 O -0.519109 -0.510225 19 O -0.504801 -0.471552 20 O -0.494262 -0.421062 21 O -0.472689 -0.400480 22 O -0.467101 -0.398443 23 O -0.452910 -0.421660 24 O -0.433321 -0.421746 25 O -0.409225 -0.345598 26 O -0.397204 -0.289668 27 O -0.387891 -0.366499 28 O -0.360087 -0.364148 29 O -0.321864 -0.278940 30 V -0.008851 -0.212830 31 V -0.001708 -0.250414 32 V 0.017869 -0.189935 33 V 0.034451 -0.194670 34 V 0.041609 -0.142829 35 V 0.063333 -0.236863 36 V 0.113739 -0.216541 37 V 0.116566 -0.147342 38 V 0.126978 -0.230029 39 V 0.135453 -0.201796 40 V 0.136035 -0.215670 41 V 0.148326 -0.241123 42 V 0.183331 -0.237978 43 V 0.188807 -0.256931 44 V 0.201558 -0.212852 45 V 0.202659 -0.185739 46 V 0.203831 -0.172086 47 V 0.204268 -0.195880 48 V 0.206934 -0.169343 49 V 0.209788 -0.163690 50 V 0.211834 -0.215533 51 V 0.213485 -0.224108 52 V 0.221168 -0.246182 53 V 0.223844 -0.242007 54 V 0.228145 -0.129198 55 V 0.232236 -0.122692 56 V 0.235154 -0.246488 57 V 0.267651 -0.036055 Total kinetic energy from orbitals=-3.453657918989D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|RWZ15|16-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.5980829884,-0.3452761884,-0.20 74369721|C,-1.1423727736,0.9405867422,0.3776232741|C,0.2860087498,0.87 65607991,0.8630446892|C,0.4817540027,-0.3234760376,1.7293096111|C,0.05 93750495,-1.4929553881,1.2227381513|C,-0.5088554797,-1.4147278208,-0.1 789698159|C,-2.8088264439,-0.5816506875,-0.7134268787|C,-1.8831630702, 2.0481177653,0.4654823652|H,0.9384232131,-0.1927735714,2.7026136477|H, 0.1150138367,-2.4533570365,1.7123792526|H,-0.8142964817,-2.3891044006, -0.6101742616|H,-3.1030338382,-1.5298190328,-1.1413106783|H,-1.5248404 892,2.9749869842,0.8881969661|H,0.6291312118,1.8212809858,1.3209647325 |H,-3.5950141289,0.1609701131,-0.7482933182|H,-2.8997737345,2.11437975 08,0.1049027501|S,1.2786147118,0.5150422841,-0.690901239|O,0.567725999 4,-0.9912702922,-1.0429485933|O,0.9070943037,1.5179652512,-1.678584722 7||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323588|RMSD=7.173e-009|RM SF=2.911e-005|Dipole=-0.0219785,-0.2485793,1.5104841|PG=C01 [X(C8H8O2S 1)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:51:47 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5980829884,-0.3452761884,-0.2074369721 C,0,-1.1423727736,0.9405867422,0.3776232741 C,0,0.2860087498,0.8765607991,0.8630446892 C,0,0.4817540027,-0.3234760376,1.7293096111 C,0,0.0593750495,-1.4929553881,1.2227381513 C,0,-0.5088554797,-1.4147278208,-0.1789698159 C,0,-2.8088264439,-0.5816506875,-0.7134268787 C,0,-1.8831630702,2.0481177653,0.4654823652 H,0,0.9384232131,-0.1927735714,2.7026136477 H,0,0.1150138367,-2.4533570365,1.7123792526 H,0,-0.8142964817,-2.3891044006,-0.6101742616 H,0,-3.1030338382,-1.5298190328,-1.1413106783 H,0,-1.5248404892,2.9749869842,0.8881969661 H,0,0.6291312118,1.8212809858,1.3209647325 H,0,-3.5950141289,0.1609701131,-0.7482933182 H,0,-2.8997737345,2.1143797508,0.1049027501 S,0,1.2786147118,0.5150422841,-0.690901239 O,0,0.5677259994,-0.9912702922,-1.0429485933 O,0,0.9070943037,1.5179652512,-1.6785847227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5267 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3333 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.51 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4929 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.1045 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.879 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3426 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.083 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0795 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.1084 calculate D2E/DX2 analytically ! ! R14 R(6,18) 1.4439 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.081 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.082 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7024 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4558 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3597 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.5855 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.0546 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.3579 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.0365 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.6021 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 110.1605 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 113.0098 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 104.0053 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 113.9685 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 104.8298 calculate D2E/DX2 analytically ! ! A12 A(14,3,17) 110.0797 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.1022 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.6685 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 125.2282 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.9753 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 125.9873 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.0194 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 108.7299 calculate D2E/DX2 analytically ! ! A20 A(1,6,11) 114.3249 calculate D2E/DX2 analytically ! ! A21 A(1,6,18) 108.3822 calculate D2E/DX2 analytically ! ! A22 A(5,6,11) 114.7098 calculate D2E/DX2 analytically ! ! A23 A(5,6,18) 106.8101 calculate D2E/DX2 analytically ! ! A24 A(11,6,18) 103.3258 calculate D2E/DX2 analytically ! ! A25 A(1,7,12) 123.5607 calculate D2E/DX2 analytically ! ! A26 A(1,7,15) 123.39 calculate D2E/DX2 analytically ! ! A27 A(12,7,15) 113.0457 calculate D2E/DX2 analytically ! ! A28 A(2,8,13) 123.6112 calculate D2E/DX2 analytically ! ! A29 A(2,8,16) 123.4195 calculate D2E/DX2 analytically ! ! A30 A(13,8,16) 112.9618 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 96.9304 calculate D2E/DX2 analytically ! ! A32 A(3,17,19) 107.0805 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2653 calculate D2E/DX2 analytically ! ! A34 A(6,18,17) 116.5579 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2038 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1268 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9436 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.7258 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 50.4766 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -179.9051 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -65.2747 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -129.6648 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,11) -0.0465 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,18) 114.5838 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,12) 179.3552 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) 0.0999 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,12) -0.4839 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -179.7393 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -49.964 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) -178.725 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 61.911 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 130.6866 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) 1.9256 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) -117.4384 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,13) -179.4302 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,16) -0.5068 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,13) -0.1651 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) 178.7583 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 50.7307 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,9) -128.909 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,5) 178.9678 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,9) -0.6718 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) -60.6091 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,9) 119.7512 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,18) -61.9336 calculate D2E/DX2 analytically ! ! D32 D(2,3,17,19) 52.8734 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,18) 53.7556 calculate D2E/DX2 analytically ! ! D34 D(4,3,17,19) 168.5627 calculate D2E/DX2 analytically ! ! D35 D(14,3,17,18) 176.7266 calculate D2E/DX2 analytically ! ! D36 D(14,3,17,19) -68.4664 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 2.0733 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) -179.493 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,6) -178.3138 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,10) 0.12 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.2008 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,11) 177.3938 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,18) 63.5613 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,1) 128.2485 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,11) -1.157 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,18) -114.9895 calculate D2E/DX2 analytically ! ! D47 D(1,6,18,17) 57.2651 calculate D2E/DX2 analytically ! ! D48 D(5,6,18,17) -59.7273 calculate D2E/DX2 analytically ! ! D49 D(11,6,18,17) 178.9187 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,6) 3.5418 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,6) -107.8535 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 -1.598083 -0.345276 -0.207437 2 6 0 -1.142373 0.940587 0.377623 3 6 0 0.286009 0.876561 0.863045 4 6 0 0.481754 -0.323476 1.729310 5 6 0 0.059375 -1.492955 1.222738 6 6 0 -0.508855 -1.414728 -0.178970 7 6 0 -2.808826 -0.581651 -0.713427 8 6 0 -1.883163 2.048118 0.465482 9 1 0 0.938423 -0.192774 2.702614 10 1 0 0.115014 -2.453357 1.712379 11 1 0 -0.814296 -2.389104 -0.610174 12 1 0 -3.103034 -1.529819 -1.141311 13 1 0 -1.524840 2.974987 0.888197 14 1 0 0.629131 1.821281 1.320965 15 1 0 -3.595014 0.160970 -0.748293 16 1 0 -2.899774 2.114380 0.104903 17 16 0 1.278615 0.515042 -0.690901 18 8 0 0.567726 -0.991270 -1.042949 19 8 0 0.907094 1.517965 -1.678585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484389 0.000000 3 C 2.487693 1.509969 0.000000 4 C 2.842039 2.462255 1.492923 0.000000 5 C 2.471788 2.842630 2.407353 1.342647 0.000000 6 C 1.526746 2.501729 2.639622 2.411155 1.514527 7 C 1.333341 2.506923 3.766915 4.106280 3.578518 8 C 2.502484 1.335333 2.497180 3.579742 4.109269 9 H 3.863355 3.319608 2.225564 1.083028 2.157135 10 H 3.326319 3.857648 3.440779 2.161291 1.079451 11 H 2.225703 3.488584 3.747748 3.379312 2.219449 12 H 2.130760 3.500608 4.614511 4.748308 3.948533 13 H 3.497131 2.132077 2.771859 3.951424 4.752280 14 H 3.462725 2.191744 1.104500 2.188252 3.364288 15 H 2.129917 2.809082 4.262724 4.795127 4.469339 16 H 2.800333 2.130874 3.500883 4.473988 4.797810 17 S 3.041262 2.680301 1.879018 2.682447 3.029953 18 O 2.409588 2.945256 2.683462 2.852850 2.375594 19 O 3.451356 2.960012 2.693887 3.896866 4.266374 6 7 8 9 10 6 C 0.000000 7 C 2.503903 0.000000 8 C 3.780918 3.026939 0.000000 9 H 3.448378 5.085513 4.241191 0.000000 10 H 2.246144 4.235170 5.080427 2.601693 0.000000 11 H 1.108441 2.693641 4.689185 4.344014 2.502399 12 H 2.769315 1.081048 4.107493 5.735575 4.399125 13 H 4.630407 4.106518 1.079893 4.403917 5.730211 14 H 3.743871 4.661800 2.663631 2.461916 4.323199 15 H 3.511599 1.082032 2.822235 5.708410 5.162744 16 H 4.272198 2.818956 1.080697 5.177143 5.704134 17 S 2.679764 4.232070 3.699241 3.483199 3.992633 18 O 1.443885 3.417233 4.185702 3.847629 3.151901 19 O 3.585310 4.375841 3.558598 4.703457 5.281802 11 12 13 14 15 11 H 0.000000 12 H 2.501759 0.000000 13 H 5.614576 5.186798 0.000000 14 H 4.851817 5.587641 2.481516 0.000000 15 H 3.775493 1.804238 3.857773 4.988173 0.000000 16 H 5.014172 3.856753 1.801287 3.744046 2.242122 17 S 3.580623 4.856251 4.050215 2.485094 4.886811 18 O 2.012764 3.711359 4.882556 3.674548 4.329305 19 O 4.401123 5.065450 3.824341 3.027633 4.793314 16 17 18 19 16 H 0.000000 17 S 4.544240 0.000000 18 O 4.794390 1.702433 0.000000 19 O 4.246031 1.455816 2.610645 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 -1.376432 -0.187883 -0.408692 2 6 0 -0.850988 0.823112 0.542732 3 6 0 0.458729 0.400820 1.164278 4 6 0 0.348345 -0.986671 1.704190 5 6 0 -0.141387 -1.910903 0.862371 6 6 0 -0.460860 -1.403749 -0.528500 7 6 0 -2.510720 -0.085137 -1.101968 8 6 0 -1.439466 1.987785 0.826185 9 1 0 0.655938 -1.172647 2.725831 10 1 0 -0.295732 -2.955340 1.087193 11 1 0 -0.821985 -2.179583 -1.232993 12 1 0 -2.857850 -0.838644 -1.795072 13 1 0 -1.031705 2.711167 1.516561 14 1 0 0.848382 1.135461 1.891184 15 1 0 -3.173226 0.767880 -1.036855 16 1 0 -2.366391 2.311724 0.374766 17 16 0 1.630188 0.256191 -0.297732 18 8 0 0.787951 -0.977376 -1.114572 19 8 0 1.561578 1.514461 -1.026738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573963 1.1201764 0.9689717 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.601078658913 -0.355047697246 -0.772315592394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.608133499289 1.555456786274 1.025615242516 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 0.866871324468 0.757439146513 2.200167077547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.658276610342 -1.864538480024 3.220451676346 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 -0.267182087658 -3.611084110924 1.629645204943 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 -0.870899567003 -2.652700525311 -0.998719592770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -4.744573192658 -0.160884924221 -2.082416888979 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -2.720196019886 3.756369197287 1.561263318120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 1.239542265851 -2.215981859244 5.151073502097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -0.558852605677 -5.584783628712 2.054496144337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -1.553326862196 -4.118815544927 -2.330018636485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -5.400552954899 -1.584806935198 -3.392194671793 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 -1.949639475009 5.123363240758 2.865884312639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.603209582801 2.145709818719 3.573820609668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.996528968224 1.451083533198 -1.959372114959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.471830905911 4.368525155667 0.708206002956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.080608950300 0.484130938947 -0.562632841780 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.489011287806 -1.846972920649 -2.106235524190 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.950954619949 2.861917275962 -1.940253519804 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8243026535 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\rwz15\Desktop\Zcomp\exercise 3\exo other pm6 opt+freq.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) = -0.323587764805E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.79D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.01 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 -- -1.17311 -1.11270 -1.03890 -1.01201 -0.98347 Alpha occ. eigenvalues -- -0.90308 -0.86570 -0.79887 -0.78179 -0.71128 Alpha occ. eigenvalues -- -0.64586 -0.63745 -0.61302 -0.59766 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52787 -0.51911 -0.50480 -0.49426 Alpha occ. eigenvalues -- -0.47269 -0.46710 -0.45291 -0.43332 -0.40922 Alpha occ. eigenvalues -- -0.39720 -0.38789 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01787 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11657 0.12698 0.13545 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20427 0.20693 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21349 0.22117 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23224 0.23515 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11270 -1.03890 -1.01201 -0.98347 1 1 C 1S 0.17616 -0.24568 -0.24599 -0.37357 -0.20964 2 1PX 0.07427 -0.05259 0.06629 0.10902 0.06573 3 1PY -0.00757 0.03903 -0.10347 -0.02048 0.14307 4 1PZ 0.03168 -0.02205 -0.04885 0.09188 0.09301 5 2 C 1S 0.20685 -0.17616 -0.39824 -0.10773 0.30634 6 1PX 0.06391 0.00084 0.04186 0.13480 0.01826 7 1PY -0.05384 0.06575 -0.04452 -0.02546 0.15542 8 1PZ -0.01201 0.01199 -0.01096 0.10154 0.08489 9 3 C 1S 0.28073 -0.14247 -0.20784 0.26614 0.19897 10 1PX -0.00424 0.07523 0.09079 0.02390 -0.04836 11 1PY -0.04000 0.08365 -0.03695 -0.11089 0.09294 12 1PZ -0.09243 -0.01352 -0.00232 0.05630 -0.02594 13 4 C 1S 0.19176 -0.24212 -0.09673 0.42529 -0.11823 14 1PX -0.01434 0.03865 0.01882 -0.01310 0.04384 15 1PY 0.03312 0.01098 -0.05246 -0.00769 0.12815 16 1PZ -0.08715 0.09001 0.00070 -0.06072 0.04416 17 5 C 1S 0.17460 -0.27817 0.00460 0.27669 -0.30050 18 1PX 0.01786 -0.01222 0.01508 0.06703 0.02348 19 1PY 0.08748 -0.09805 -0.02370 0.08479 -0.02187 20 1PZ -0.02620 0.03715 -0.06072 0.12411 0.02402 21 6 C 1S 0.22317 -0.33429 0.13909 -0.14193 -0.26710 22 1PX 0.06399 -0.04661 0.18659 0.03318 0.13131 23 1PY 0.07633 -0.04939 -0.00398 -0.08533 0.04343 24 1PZ 0.03632 -0.04561 -0.08144 0.13509 -0.07869 25 7 C 1S 0.04765 -0.10519 -0.19751 -0.38441 -0.23528 26 1PX 0.03647 -0.05635 -0.05608 -0.10659 -0.06224 27 1PY -0.00327 0.01255 -0.02146 0.00550 0.05230 28 1PZ 0.01937 -0.03226 -0.05829 -0.06043 -0.01986 29 8 C 1S 0.06485 -0.06305 -0.30858 -0.12976 0.35015 30 1PX 0.02927 -0.01288 -0.04931 0.01616 0.06906 31 1PY -0.04179 0.04186 0.11174 0.04113 -0.07976 32 1PZ -0.00966 0.00958 0.02874 0.04080 -0.00366 33 9 H 1S 0.04954 -0.06938 -0.03839 0.16654 -0.03882 34 10 H 1S 0.04180 -0.08239 0.00574 0.09549 -0.12749 35 11 H 1S 0.05767 -0.11226 0.05489 -0.08316 -0.13194 36 12 H 1S 0.01489 -0.03801 -0.05855 -0.14597 -0.11139 37 13 H 1S 0.02276 -0.01770 -0.11009 -0.03101 0.14828 38 14 H 1S 0.08797 -0.03207 -0.09533 0.10509 0.10480 39 15 H 1S 0.01414 -0.03211 -0.08920 -0.14879 -0.06595 40 16 H 1S 0.01767 -0.02295 -0.11705 -0.07419 0.11963 41 17 S 1S 0.52385 0.27475 0.06821 0.03655 0.07432 42 1PX -0.16404 0.03724 -0.04450 -0.00568 -0.08439 43 1PY 0.11674 0.25307 -0.13517 0.00428 -0.14227 44 1PZ -0.07566 -0.14130 -0.08512 0.10358 0.03367 45 1D 0 -0.00732 -0.00597 -0.00679 0.00882 0.00351 46 1D+1 -0.00537 0.00451 0.01424 -0.01369 0.00090 47 1D-1 -0.03236 -0.04494 0.01438 -0.00066 0.03588 48 1D+2 -0.03509 -0.04619 -0.00448 0.00586 0.01436 49 1D-2 0.01171 -0.00733 0.01860 -0.00312 0.01017 50 18 O 1S 0.30052 -0.21597 0.60754 -0.25974 0.34525 51 1PX -0.03866 0.12752 -0.06905 0.07626 0.07502 52 1PY 0.09011 0.06107 0.01317 -0.00362 0.07340 53 1PZ 0.11812 -0.08216 0.09938 -0.00177 0.02980 54 19 O 1S 0.39680 0.50321 -0.05979 -0.05335 -0.24200 55 1PX -0.01775 0.01545 -0.00394 -0.00009 -0.02208 56 1PY -0.20298 -0.19098 -0.00587 0.01456 0.03562 57 1PZ 0.11922 0.11177 -0.02585 0.01016 -0.02474 6 7 8 9 10 O O O O O Eigenvalues -- -0.90308 -0.86570 -0.79887 -0.78179 -0.71128 1 1 C 1S -0.13215 -0.09593 0.13864 -0.23090 -0.18989 2 1PX 0.15603 -0.21683 0.08152 -0.10700 -0.08195 3 1PY -0.04155 0.10695 0.06966 -0.15819 0.15103 4 1PZ 0.09444 -0.06593 0.12652 -0.15697 0.06406 5 2 C 1S 0.13917 -0.08711 0.10082 -0.23449 0.21440 6 1PX -0.10220 -0.17558 -0.08189 0.05851 0.15812 7 1PY 0.16736 0.16078 -0.08113 0.21389 -0.01270 8 1PZ 0.03932 0.00579 -0.14263 0.11808 0.08660 9 3 C 1S -0.25433 -0.25327 -0.25981 0.11408 0.14315 10 1PX -0.09724 0.02541 -0.00968 0.20755 -0.15356 11 1PY 0.07354 -0.09303 -0.00722 0.09485 0.20646 12 1PZ -0.00905 0.07611 -0.23590 -0.02899 -0.08227 13 4 C 1S -0.12127 0.29850 -0.19111 -0.15800 -0.23638 14 1PX -0.06792 -0.02342 -0.07404 0.05047 -0.09738 15 1PY -0.14751 -0.21885 -0.18198 0.02658 -0.05515 16 1PZ -0.03710 0.03168 -0.12977 -0.05547 -0.15014 17 5 C 1S 0.24519 0.25708 0.20452 0.09794 0.25374 18 1PX -0.04529 0.09330 -0.03762 -0.03843 -0.04323 19 1PY -0.05193 -0.00888 -0.04220 -0.10089 -0.18146 20 1PZ -0.10918 0.22493 -0.01655 -0.16441 -0.06086 21 6 C 1S 0.29058 -0.27982 -0.07799 0.18775 -0.12152 22 1PX 0.05493 0.08624 -0.09375 -0.02403 0.15151 23 1PY -0.10896 -0.05117 0.04001 -0.19326 -0.17712 24 1PZ 0.03284 0.04351 0.22749 0.01275 0.11040 25 7 C 1S -0.34275 0.26860 -0.15542 0.18076 0.19695 26 1PX -0.02575 -0.05543 0.06130 -0.11034 -0.19208 27 1PY 0.00346 0.04802 0.02959 -0.05130 0.06720 28 1PZ -0.01153 -0.00376 0.06904 -0.10087 -0.07628 29 8 C 1S 0.35760 0.25565 -0.04387 0.23134 -0.22784 30 1PX 0.01885 -0.05850 -0.02294 -0.01634 0.15177 31 1PY -0.02916 0.02654 -0.05045 0.15044 -0.18593 32 1PZ -0.00135 -0.01490 -0.05658 0.06242 -0.01119 33 9 H 1S -0.06984 0.17009 -0.15529 -0.09661 -0.21094 34 10 H 1S 0.13065 0.14152 0.11751 0.08659 0.22419 35 11 H 1S 0.14403 -0.12947 -0.11480 0.16655 -0.05007 36 12 H 1S -0.14968 0.11615 -0.12171 0.16341 0.13555 37 13 H 1S 0.15745 0.11012 -0.06672 0.18576 -0.15581 38 14 H 1S -0.10487 -0.11187 -0.21339 0.12164 0.08073 39 15 H 1S -0.14248 0.16718 -0.07948 0.10330 0.18452 40 16 H 1S 0.14683 0.15807 -0.00958 0.13271 -0.20949 41 17 S 1S -0.21778 -0.00715 0.33628 0.32329 -0.13912 42 1PX 0.08130 0.04384 -0.06049 -0.02780 -0.02142 43 1PY 0.12325 -0.07306 -0.15268 -0.02165 0.03157 44 1PZ -0.08710 -0.13914 -0.05449 0.14799 0.01490 45 1D 0 -0.01272 -0.00575 -0.00589 0.00957 -0.00411 46 1D+1 0.00622 0.02020 0.01366 -0.01446 -0.00825 47 1D-1 -0.03084 0.00422 0.03084 0.01176 0.00714 48 1D+2 -0.01383 -0.01984 0.00470 0.00799 -0.00044 49 1D-2 -0.01006 0.01291 0.01616 -0.00284 -0.00903 50 18 O 1S -0.03143 0.24683 -0.15870 -0.17727 0.10965 51 1PX -0.16333 0.16542 0.24962 0.00978 0.05315 52 1PY -0.14695 0.05503 0.23733 -0.00836 -0.10402 53 1PZ -0.00921 -0.02202 0.10404 0.08490 -0.01883 54 19 O 1S 0.26604 0.06952 -0.32442 -0.28573 0.10076 55 1PX 0.01783 0.01645 -0.01972 -0.00505 -0.01561 56 1PY 0.00710 -0.02071 -0.10734 -0.07437 0.07167 57 1PZ -0.00612 -0.03375 0.01869 0.08740 -0.01647 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63745 -0.61302 -0.59766 -0.55691 1 1 C 1S -0.13274 0.04339 0.17105 0.09125 -0.01355 2 1PX 0.08425 0.01069 -0.16852 0.06459 0.31234 3 1PY 0.06184 -0.27687 0.14561 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0.00000 41 42 43 44 45 41 17 S 1S 1.85371 42 1PX 0.00000 1.03351 43 1PY 0.00000 0.00000 0.76830 44 1PZ 0.00000 0.00000 0.00000 0.80303 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06488 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05184 47 1D-1 0.00000 0.06992 48 1D+2 0.00000 0.00000 0.08287 49 1D-2 0.00000 0.00000 0.00000 0.09447 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88040 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.42486 52 1PY 0.00000 1.61816 53 1PZ 0.00000 0.00000 1.64897 54 19 O 1S 0.00000 0.00000 0.00000 1.88297 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73920 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41186 57 1PZ 0.00000 1.61862 Gross orbital populations: 1 1 1 C 1S 1.10904 2 1PX 0.97872 3 1PY 0.97775 4 1PZ 0.98154 5 2 C 1S 1.08589 6 1PX 0.92595 7 1PY 0.95254 8 1PZ 0.94800 9 3 C 1S 1.13439 10 1PX 1.08982 11 1PY 1.06046 12 1PZ 1.13001 13 4 C 1S 1.10956 14 1PX 0.99176 15 1PY 0.94888 16 1PZ 1.04550 17 5 C 1S 1.12914 18 1PX 1.03390 19 1PY 1.07394 20 1PZ 1.01318 21 6 C 1S 1.10017 22 1PX 0.81681 23 1PY 0.97644 24 1PZ 0.95005 25 7 C 1S 1.12113 26 1PX 1.03337 27 1PY 1.12307 28 1PZ 1.03431 29 8 C 1S 1.12039 30 1PX 1.10703 31 1PY 1.04184 32 1PZ 1.09078 33 9 H 1S 0.85033 34 10 H 1S 0.83581 35 11 H 1S 0.85107 36 12 H 1S 0.84308 37 13 H 1S 0.83919 38 14 H 1S 0.82107 39 15 H 1S 0.83930 40 16 H 1S 0.83723 41 17 S 1S 1.85371 42 1PX 1.03351 43 1PY 0.76830 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05184 47 1D-1 0.06992 48 1D+2 0.08287 49 1D-2 0.09447 50 18 O 1S 1.88040 51 1PX 1.42486 52 1PY 1.61816 53 1PZ 1.64897 54 19 O 1S 1.88297 55 1PX 1.73920 56 1PY 1.41186 57 1PZ 1.61862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912383 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.414678 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.843466 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.311880 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.360051 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850329 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835810 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843082 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821073 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839303 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837227 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822519 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572380 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652658 Mulliken charges: 1 1 C -0.047039 2 C 0.087617 3 C -0.414678 4 C -0.095706 5 C -0.250157 6 C 0.156534 7 C -0.311880 8 C -0.360051 9 H 0.149671 10 H 0.164190 11 H 0.148933 12 H 0.156918 13 H 0.160810 14 H 0.178927 15 H 0.160697 16 H 0.162773 17 S 1.177481 18 O -0.572380 19 O -0.652658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047039 2 C 0.087617 3 C -0.235751 4 C 0.053965 5 C -0.085967 6 C 0.305466 7 C 0.005735 8 C -0.036468 17 S 1.177481 18 O -0.572380 19 O -0.652658 APT charges: 1 1 C -0.046662 2 C 0.177692 3 C -0.547316 4 C -0.051743 5 C -0.365414 6 C 0.368581 7 C -0.393527 8 C -0.468686 9 H 0.173214 10 H 0.202650 11 H 0.104681 12 H 0.202111 13 H 0.205928 14 H 0.170840 15 H 0.170122 16 H 0.175461 17 S 1.409665 18 O -0.772980 19 O -0.714610 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046662 2 C 0.177692 3 C -0.376475 4 C 0.121471 5 C -0.162764 6 C 0.473262 7 C -0.021294 8 C -0.087298 17 S 1.409665 18 O -0.772980 19 O -0.714610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7577 Y= -1.5115 Z= 3.5048 Tot= 3.8913 N-N= 3.528243026535D+02 E-N=-6.337208207423D+02 KE=-3.453657919030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173114 -0.998660 2 O -1.112698 -0.981657 3 O -1.038902 -0.956306 4 O -1.012008 -1.000992 5 O -0.983473 -0.946076 6 O -0.903080 -0.878560 7 O -0.865704 -0.847329 8 O -0.798875 -0.728188 9 O -0.781793 -0.749592 10 O -0.711284 -0.715781 11 O -0.645856 -0.621754 12 O -0.637451 -0.551003 13 O -0.613024 -0.595374 14 O -0.597657 -0.544804 15 O -0.556913 -0.514822 16 O -0.547798 -0.455914 17 O -0.527869 -0.491458 18 O -0.519109 -0.510225 19 O -0.504801 -0.471552 20 O -0.494262 -0.421062 21 O -0.472689 -0.400480 22 O -0.467101 -0.398443 23 O -0.452910 -0.421660 24 O -0.433321 -0.421746 25 O -0.409225 -0.345598 26 O -0.397204 -0.289668 27 O -0.387891 -0.366499 28 O -0.360087 -0.364148 29 O -0.321864 -0.278940 30 V -0.008851 -0.212830 31 V -0.001708 -0.250414 32 V 0.017869 -0.189935 33 V 0.034451 -0.194670 34 V 0.041609 -0.142829 35 V 0.063333 -0.236863 36 V 0.113739 -0.216541 37 V 0.116566 -0.147342 38 V 0.126978 -0.230029 39 V 0.135453 -0.201796 40 V 0.136035 -0.215670 41 V 0.148326 -0.241123 42 V 0.183331 -0.237978 43 V 0.188807 -0.256931 44 V 0.201558 -0.212852 45 V 0.202659 -0.185739 46 V 0.203831 -0.172086 47 V 0.204268 -0.195880 48 V 0.206934 -0.169343 49 V 0.209788 -0.163690 50 V 0.211834 -0.215533 51 V 0.213485 -0.224108 52 V 0.221168 -0.246182 53 V 0.223844 -0.242007 54 V 0.228145 -0.129198 55 V 0.232236 -0.122692 56 V 0.235154 -0.246488 57 V 0.267651 -0.036055 Total kinetic energy from orbitals=-3.453657919030D+01 Exact polarizability: 89.203 7.521 110.076 9.845 12.780 79.762 Approx polarizability: 63.288 7.858 92.927 10.012 9.835 63.846 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 --- -0.3753 -0.0581 -0.0183 0.8034 2.7416 3.5565 Low frequencies --- 55.8184 111.1311 177.5300 Diagonal vibrational polarizability: 31.2649044 11.5932226 24.3997781 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 -- 55.8183 111.1311 177.5300 Red. masses -- 4.0885 6.3242 5.3455 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3220 4.3243 4.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 2 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 3 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 4 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 5 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 6 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 7 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 8 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 9 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 10 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 11 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 12 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 13 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 14 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 15 1 -0.26 -0.23 0.33 0.12 0.08 -0.02 0.21 0.15 -0.36 16 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 19 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.3922 293.2960 302.7557 Red. masses -- 7.0759 6.4259 3.2768 Frc consts -- 0.2137 0.3257 0.1770 IR Inten -- 14.5605 5.3093 5.4776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 2 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 3 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 4 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 5 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 6 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 7 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 8 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 9 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 11 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 12 1 0.10 0.15 -0.14 -0.13 0.16 0.15 -0.27 0.37 0.03 13 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 14 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 15 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 16 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4374 363.7139 392.4621 Red. masses -- 3.5122 6.8730 2.6573 Frc consts -- 0.2469 0.5357 0.2412 IR Inten -- 0.8979 35.0648 2.5112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 2 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 3 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 4 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 5 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 6 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 7 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 8 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 9 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 11 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 12 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.00 13 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 14 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 15 1 -0.20 -0.18 -0.20 -0.01 0.10 -0.14 -0.10 -0.27 -0.14 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4830 470.6242 512.3020 Red. masses -- 3.3253 2.9831 3.6120 Frc consts -- 0.3888 0.3893 0.5585 IR Inten -- 12.1844 7.9379 10.0159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 2 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 3 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 4 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 5 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 6 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 7 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 8 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.06 -0.03 9 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 10 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 12 1 0.23 0.23 -0.39 0.19 0.27 -0.37 -0.02 0.01 -0.14 13 1 0.29 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 14 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 15 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 17 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 19 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0599 614.5737 618.2517 Red. masses -- 2.7414 1.8392 1.2966 Frc consts -- 0.5103 0.4093 0.2920 IR Inten -- 9.0091 6.2480 5.1298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 2 6 0.16 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 3 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 4 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 5 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 6 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 7 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 8 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 9 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 10 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.10 0.07 -0.03 11 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 12 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 13 1 0.16 0.16 -0.38 -0.28 -0.29 0.46 0.07 0.05 -0.10 14 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 15 1 -0.14 -0.11 -0.11 0.09 0.03 -0.05 0.34 0.32 -0.54 16 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 19 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.3100 698.0610 751.3228 Red. masses -- 6.4607 3.5304 4.7973 Frc consts -- 1.5123 1.0136 1.5955 IR Inten -- 59.8791 47.4274 3.1292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 2 6 0.00 -0.02 0.06 -0.03 -0.02 -0.01 0.18 0.17 -0.28 3 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 4 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 5 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 6 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 7 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 8 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 9 1 -0.25 0.07 0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 10 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 11 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 12 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 13 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 14 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 15 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.2728 837.5857 864.4231 Red. masses -- 2.3197 3.9227 1.8639 Frc consts -- 0.9219 1.6214 0.8206 IR Inten -- 14.0324 3.1112 15.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 -0.05 2 6 0.02 0.06 0.05 0.06 -0.08 0.05 0.02 0.07 0.07 3 6 0.07 0.08 0.14 -0.03 0.14 0.06 0.09 -0.04 -0.03 4 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 -0.05 0.00 0.06 5 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 -0.07 0.03 0.03 6 6 0.05 -0.10 0.00 0.08 0.07 0.16 -0.01 -0.11 -0.05 7 6 -0.12 0.00 -0.08 -0.08 0.05 -0.02 -0.05 -0.03 -0.06 8 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 0.09 0.05 9 1 -0.52 0.03 0.12 0.42 0.13 -0.32 0.41 -0.12 -0.10 10 1 -0.51 0.06 0.33 0.35 -0.25 0.13 0.51 -0.08 -0.08 11 1 0.12 -0.14 0.01 0.05 0.12 0.13 0.19 -0.18 -0.05 12 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 -0.24 0.10 -0.09 13 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 -0.26 0.27 0.00 14 1 0.06 -0.03 0.23 -0.04 0.08 0.12 0.33 -0.07 -0.11 15 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 0.06 0.06 0.07 16 1 -0.05 -0.03 -0.01 0.08 -0.25 -0.14 -0.02 -0.13 -0.12 17 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.11 0.01 -0.12 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0108 948.7898 966.8344 Red. masses -- 1.7887 1.5846 1.5875 Frc consts -- 0.9155 0.8405 0.8743 IR Inten -- 7.2874 9.8359 3.1819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 2 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 3 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 4 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 5 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 6 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 7 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 9 1 -0.18 -0.05 0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.22 10 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 11 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 12 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 13 1 0.11 -0.10 0.02 0.36 -0.33 0.06 0.14 -0.13 0.02 14 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 15 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 16 1 0.00 0.18 0.08 -0.04 0.52 0.26 -0.01 0.19 0.09 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 -0.02 -0.02 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6436 1036.1924 1042.0063 Red. masses -- 1.3825 3.1131 1.4206 Frc consts -- 0.8635 1.9693 0.9088 IR Inten -- 15.3454 63.9486 134.4366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 2 6 0.03 0.02 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 3 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 5 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 6 6 -0.02 -0.01 0.01 0.28 0.08 -0.07 0.07 0.01 0.01 7 6 0.03 0.02 -0.04 0.02 0.10 -0.05 -0.08 -0.05 0.12 8 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.01 0.04 9 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 10 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 11 1 -0.03 0.01 0.00 0.44 -0.13 0.01 0.10 -0.11 0.11 12 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 13 1 0.34 0.28 -0.50 -0.09 0.10 -0.01 0.08 0.11 -0.15 14 1 -0.05 -0.04 0.06 -0.15 0.06 0.08 -0.06 -0.03 0.07 15 1 -0.08 -0.08 0.15 -0.33 -0.20 0.07 0.28 0.27 -0.52 16 1 0.34 0.30 -0.49 0.02 -0.06 -0.07 0.10 0.07 -0.16 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.19 -0.08 0.08 -0.04 -0.01 0.02 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8501 1074.0566 1091.9810 Red. masses -- 2.0635 2.3440 1.9737 Frc consts -- 1.3683 1.5932 1.3867 IR Inten -- 9.4466 138.7152 119.3374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 2 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 3 6 0.01 -0.09 -0.03 0.03 -0.06 -0.02 -0.06 0.06 0.04 4 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 5 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 6 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 7 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 8 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 9 1 -0.08 -0.28 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 10 1 0.00 0.13 -0.01 0.14 0.02 0.31 -0.11 -0.06 -0.20 11 1 0.02 -0.44 0.61 -0.10 0.26 -0.32 -0.11 0.02 0.03 12 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 13 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 14 1 -0.05 -0.35 0.27 -0.24 -0.34 0.43 0.45 0.43 -0.64 15 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 16 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.09 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4811 1145.9026 1195.4872 Red. masses -- 1.7427 1.1686 1.4712 Frc consts -- 1.2845 0.9041 1.2388 IR Inten -- 52.4300 3.5623 6.5279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 2 6 0.05 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 3 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 4 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.00 0.00 -0.02 6 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.02 0.01 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 8 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 9 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.02 0.01 0.09 11 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.69 -0.31 -0.04 12 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.06 13 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 14 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.33 0.32 -0.18 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.7330 1225.1690 1257.9870 Red. masses -- 1.4902 2.2672 1.8265 Frc consts -- 1.2616 2.0051 1.7030 IR Inten -- 20.1186 13.9131 41.9644 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 2 6 -0.04 -0.01 -0.02 -0.06 -0.01 -0.05 0.01 0.00 0.02 3 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 4 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 5 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 6 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 7 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 8 6 0.01 0.01 0.01 0.02 0.02 0.02 0.02 -0.02 0.00 9 1 -0.03 -0.03 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 10 1 -0.11 0.01 -0.15 0.12 0.03 0.54 -0.01 -0.02 -0.02 11 1 0.63 0.28 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 12 1 0.14 -0.06 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 13 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 14 1 0.12 -0.21 0.15 0.06 0.02 -0.01 0.27 -0.47 0.34 15 1 -0.03 -0.02 -0.01 0.09 0.05 0.05 0.02 0.01 0.01 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2468 1312.5971 1330.4516 Red. masses -- 2.2534 2.4324 1.1562 Frc consts -- 2.2827 2.4691 1.2058 IR Inten -- 16.4089 0.2614 18.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 2 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 3 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 4 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 5 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 6 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 7 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 8 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 9 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 10 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.03 0.14 -0.15 0.02 0.06 -0.04 0.02 12 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 13 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 14 1 -0.09 0.03 -0.06 0.16 -0.08 0.04 -0.05 0.07 -0.04 15 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 16 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.7836 1736.9475 1790.7528 Red. masses -- 1.4474 8.5738 9.7421 Frc consts -- 1.5560 15.2405 18.4067 IR Inten -- 40.2005 6.4134 6.4716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 2 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 3 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 4 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 6 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 7 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.12 8 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 9 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 10 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 11 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 12 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 13 1 0.43 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 14 1 -0.14 0.11 -0.06 0.02 -0.16 0.17 -0.09 0.07 -0.03 15 1 0.22 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.3527 2705.4001 2720.2092 Red. masses -- 9.9221 1.0676 1.0705 Frc consts -- 19.0114 4.6037 4.6670 IR Inten -- 0.4946 55.6259 39.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 7 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 9 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 12 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 13 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 14 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.07 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7179 2729.3427 2757.9158 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7987 4.8052 IR Inten -- 78.9413 75.8978 100.3989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 12 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 13 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 14 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 15 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 16 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0167 2781.0506 2789.7079 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9019 4.8095 4.8369 IR Inten -- 157.4801 169.6102 124.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 8 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 9 1 -0.13 0.07 -0.43 -0.01 0.00 -0.03 -0.02 0.01 -0.05 10 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 11 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 12 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 13 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 14 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 15 1 -0.05 0.06 0.00 0.37 -0.47 -0.04 0.19 -0.24 -0.02 16 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.561051611.122341862.53234 X 0.99516 -0.07481 0.06375 Y 0.07150 0.99605 0.05261 Z -0.06743 -0.04780 0.99658 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04650 Rotational constants (GHZ): 1.35740 1.12018 0.96897 Zero-point vibrational energy 353110.3 (Joules/Mol) 84.39538 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.31 159.89 255.43 325.73 421.99 (Kelvin) 435.60 497.01 523.30 564.66 640.95 677.12 737.09 808.68 884.23 889.53 906.87 1004.35 1080.98 1181.63 1205.10 1243.71 1340.95 1365.10 1391.06 1481.43 1490.85 1499.21 1526.32 1545.33 1571.12 1609.24 1648.70 1720.04 1724.71 1762.74 1809.96 1886.59 1888.53 1914.22 1943.47 2499.08 2576.49 2594.62 3892.46 3913.77 3918.82 3926.91 3968.02 3989.75 4001.31 4013.76 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.975 95.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.445 Vibration 1 0.596 1.975 4.600 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143687D-45 -45.842582 -105.556445 Total V=0 0.104613D+17 16.019585 36.886457 Vib (Bot) 0.234740D-59 -59.629413 -137.301797 Vib (Bot) 1 0.370129D+01 0.568353 1.308681 Vib (Bot) 2 0.184253D+01 0.265414 0.611139 Vib (Bot) 3 0.113232D+01 0.053969 0.124269 Vib (Bot) 4 0.871352D+00 -0.059807 -0.137710 Vib (Bot) 5 0.650838D+00 -0.186527 -0.429495 Vib (Bot) 6 0.627175D+00 -0.202611 -0.466529 Vib (Bot) 7 0.535679D+00 -0.271096 -0.624221 Vib (Bot) 8 0.502691D+00 -0.298698 -0.687779 Vib (Bot) 9 0.456641D+00 -0.340425 -0.783858 Vib (Bot) 10 0.386354D+00 -0.413014 -0.951000 Vib (Bot) 11 0.358217D+00 -0.445854 -1.026617 Vib (Bot) 12 0.317294D+00 -0.498538 -1.147927 Vib (Bot) 13 0.275968D+00 -0.559141 -1.287471 Vib (Bot) 14 0.239316D+00 -0.621028 -1.429969 Vib (Bot) 15 0.236975D+00 -0.625297 -1.439799 Vib (V=0) 0.170905D+03 2.232754 5.141105 Vib (V=0) 1 0.423491D+01 0.626844 1.443361 Vib (V=0) 2 0.240917D+01 0.381867 0.879281 Vib (V=0) 3 0.173780D+01 0.240000 0.552620 Vib (V=0) 4 0.150462D+01 0.177426 0.408538 Vib (V=0) 5 0.132073D+01 0.120813 0.278181 Vib (V=0) 6 0.130209D+01 0.114641 0.263971 Vib (V=0) 7 0.123277D+01 0.090882 0.209263 Vib (V=0) 8 0.120901D+01 0.082431 0.189804 Vib (V=0) 9 0.117714D+01 0.070829 0.163089 Vib (V=0) 10 0.113188D+01 0.053800 0.123878 Vib (V=0) 11 0.111508D+01 0.047305 0.108923 Vib (V=0) 12 0.109218D+01 0.038294 0.088174 Vib (V=0) 13 0.107110D+01 0.029831 0.068689 Vib (V=0) 14 0.105432D+01 0.022973 0.052897 Vib (V=0) 15 0.105331D+01 0.022558 0.051942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715018D+06 5.854317 13.480062 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012492 0.000014087 0.000005752 2 6 -0.000000616 0.000008419 -0.000003695 3 6 -0.000064279 -0.000010908 0.000023811 4 6 -0.000005200 0.000011644 -0.000045394 5 6 0.000007841 0.000008939 -0.000025521 6 6 -0.000058754 -0.000016168 0.000055021 7 6 0.000021617 0.000003079 0.000023850 8 6 0.000009573 -0.000045555 0.000013401 9 1 0.000000222 -0.000005526 0.000007117 10 1 0.000004314 0.000001472 0.000005504 11 1 0.000004062 0.000009487 0.000000742 12 1 0.000005020 0.000002604 -0.000005302 13 1 0.000003681 -0.000004038 -0.000002836 14 1 0.000005330 0.000002834 -0.000015381 15 1 0.000005188 0.000005064 -0.000009687 16 1 0.000011204 -0.000001736 -0.000005568 17 16 0.000021864 -0.000118670 0.000006559 18 8 0.000057006 0.000073994 0.000010789 19 8 -0.000015582 0.000060979 -0.000039161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118670 RMS 0.000029108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072554 RMS 0.000015396 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02896 Eigenvalues --- 0.03559 0.03869 0.04373 0.04505 0.04940 Eigenvalues --- 0.05619 0.05753 0.08009 0.08482 0.08547 Eigenvalues --- 0.08718 0.09495 0.09668 0.09931 0.10449 Eigenvalues --- 0.10643 0.10688 0.13701 0.14376 0.15112 Eigenvalues --- 0.15565 0.16561 0.20016 0.25075 0.25910 Eigenvalues --- 0.26107 0.26826 0.26915 0.27070 0.27925 Eigenvalues --- 0.28085 0.28597 0.30247 0.32559 0.34545 Eigenvalues --- 0.36366 0.43384 0.48712 0.64545 0.77286 Eigenvalues --- 0.78136 Angle between quadratic step and forces= 75.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00106631 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80509 -0.00004 0.00000 -0.00007 -0.00007 2.80502 R2 2.88513 -0.00002 0.00000 -0.00009 -0.00009 2.88504 R3 2.51965 -0.00003 0.00000 -0.00003 -0.00003 2.51962 R4 2.85343 -0.00003 0.00000 -0.00013 -0.00013 2.85330 R5 2.52341 -0.00006 0.00000 -0.00006 -0.00006 2.52336 R6 2.82122 -0.00003 0.00000 -0.00013 -0.00013 2.82109 R7 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R8 3.55083 0.00002 0.00000 0.00033 0.00033 3.55116 R9 2.53723 -0.00002 0.00000 0.00001 0.00001 2.53725 R10 2.04663 0.00001 0.00000 0.00004 0.00004 2.04666 R11 2.86204 -0.00003 0.00000 -0.00015 -0.00015 2.86189 R12 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R13 2.09465 -0.00001 0.00000 -0.00006 -0.00006 2.09459 R14 2.72855 0.00004 0.00000 0.00037 0.00037 2.72892 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04222 -0.00001 0.00000 -0.00003 -0.00003 2.04219 R19 3.21713 -0.00006 0.00000 -0.00057 -0.00057 3.21656 R20 2.75109 0.00007 0.00000 0.00016 0.00016 2.75125 A1 1.96105 0.00000 0.00000 0.00001 0.00001 1.96106 A2 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A3 2.13026 0.00001 0.00000 0.00000 0.00000 2.13025 A4 1.96101 0.00001 0.00000 0.00002 0.00002 1.96104 A5 2.18230 -0.00001 0.00000 -0.00004 -0.00004 2.18226 A6 2.13981 0.00000 0.00000 0.00002 0.00002 2.13983 A7 1.92266 0.00000 0.00000 -0.00008 -0.00008 1.92258 A8 1.97239 0.00000 0.00000 0.00006 0.00006 1.97246 A9 1.81523 0.00001 0.00000 0.00017 0.00017 1.81540 A10 1.98913 0.00001 0.00000 0.00022 0.00022 1.98935 A11 1.82963 -0.00001 0.00000 -0.00012 -0.00012 1.82951 A12 1.92125 -0.00001 0.00000 -0.00027 -0.00027 1.92098 A13 2.02637 0.00001 0.00000 0.00002 0.00002 2.02638 A14 2.07116 0.00000 0.00000 0.00009 0.00009 2.07125 A15 2.18564 -0.00001 0.00000 -0.00011 -0.00011 2.18553 A16 2.00670 -0.00001 0.00000 0.00000 0.00000 2.00670 A17 2.19889 0.00000 0.00000 -0.00009 -0.00009 2.19880 A18 2.07728 0.00001 0.00000 0.00009 0.00009 2.07737 A19 1.89769 0.00001 0.00000 0.00039 0.00039 1.89809 A20 1.99535 0.00000 0.00000 0.00007 0.00007 1.99541 A21 1.89163 0.00000 0.00000 -0.00030 -0.00030 1.89132 A22 2.00206 0.00000 0.00000 0.00010 0.00010 2.00216 A23 1.86419 -0.00001 0.00000 -0.00030 -0.00030 1.86389 A24 1.80338 0.00000 0.00000 -0.00006 -0.00006 1.80332 A25 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A26 2.15356 0.00000 0.00000 -0.00002 -0.00002 2.15355 A27 1.97302 0.00000 0.00000 0.00003 0.00003 1.97305 A28 2.15742 0.00000 0.00000 -0.00004 -0.00004 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97155 0.00001 0.00000 0.00003 0.00003 1.97159 A31 1.69175 -0.00001 0.00000 -0.00004 -0.00004 1.69172 A32 1.86891 -0.00001 0.00000 -0.00029 -0.00029 1.86861 A33 1.94195 0.00001 0.00000 0.00048 0.00048 1.94242 A34 2.03432 0.00001 0.00000 0.00014 0.00014 2.03446 D1 -0.00356 0.00001 0.00000 0.00129 0.00129 -0.00227 D2 3.12635 0.00001 0.00000 0.00162 0.00162 3.12797 D3 3.14061 0.00001 0.00000 0.00188 0.00188 -3.14070 D4 -0.01267 0.00001 0.00000 0.00221 0.00221 -0.01046 D5 0.88098 -0.00001 0.00000 -0.00108 -0.00108 0.87990 D6 -3.13994 0.00000 0.00000 -0.00055 -0.00055 -3.14049 D7 -1.13926 0.00001 0.00000 -0.00078 -0.00078 -1.14004 D8 -2.26308 -0.00001 0.00000 -0.00164 -0.00164 -2.26472 D9 -0.00081 0.00000 0.00000 -0.00111 -0.00111 -0.00193 D10 1.99986 0.00000 0.00000 -0.00134 -0.00134 1.99852 D11 3.13034 -0.00001 0.00000 -0.00027 -0.00027 3.13007 D12 0.00174 0.00001 0.00000 0.00005 0.00005 0.00180 D13 -0.00845 0.00000 0.00000 0.00037 0.00037 -0.00808 D14 -3.13704 0.00001 0.00000 0.00069 0.00069 -3.13635 D15 -0.87204 0.00000 0.00000 -0.00078 -0.00078 -0.87282 D16 -3.11934 -0.00001 0.00000 -0.00106 -0.00106 -3.12040 D17 1.08055 0.00000 0.00000 -0.00087 -0.00087 1.07968 D18 2.28091 0.00000 0.00000 -0.00110 -0.00110 2.27981 D19 0.03361 0.00000 0.00000 -0.00138 -0.00138 0.03223 D20 -2.04969 0.00000 0.00000 -0.00119 -0.00119 -2.05088 D21 -3.13165 0.00000 0.00000 -0.00013 -0.00013 -3.13177 D22 -0.00884 -0.00001 0.00000 -0.00032 -0.00032 -0.00917 D23 -0.00288 0.00000 0.00000 0.00024 0.00024 -0.00265 D24 3.11992 -0.00001 0.00000 0.00004 0.00004 3.11996 D25 0.88542 0.00000 0.00000 -0.00002 -0.00002 0.88539 D26 -2.24989 0.00000 0.00000 0.00002 0.00002 -2.24987 D27 3.12358 0.00000 0.00000 0.00017 0.00017 3.12375 D28 -0.01173 0.00001 0.00000 0.00021 0.00021 -0.01152 D29 -1.05783 -0.00001 0.00000 -0.00012 -0.00012 -1.05795 D30 2.09005 -0.00001 0.00000 -0.00008 -0.00008 2.08997 D31 -1.08095 0.00001 0.00000 -0.00007 -0.00007 -1.08102 D32 0.92282 0.00001 0.00000 0.00035 0.00035 0.92316 D33 0.93821 0.00001 0.00000 -0.00015 -0.00015 0.93807 D34 2.94197 0.00001 0.00000 0.00028 0.00028 2.94225 D35 3.08446 0.00000 0.00000 -0.00011 -0.00011 3.08435 D36 -1.19496 0.00001 0.00000 0.00031 0.00031 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:51:53 2017.