Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7004. 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 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \endo\productopt_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.0339 0.56497 0. O -2.82024 -0.88349 -0.4063 O -0.66921 0.32598 0.44878 C -3.85155 -1.34648 0.49644 C -4.9434 -0.27464 0.47655 C -4.45593 1.02613 1.00245 C -3.04948 0.9448 1.53682 C -2.87448 -0.25609 2.40767 C -3.28109 -1.42673 1.88972 H -4.15529 -2.31847 0.05962 H -2.69927 1.88127 2.00664 H -2.40731 -0.13001 3.37747 H -3.20367 -2.39038 2.37106 C -6.17602 -0.51945 0.03186 H -6.49197 -1.48141 -0.34811 H -6.96343 0.22185 0.01239 C -5.15958 2.16168 1.00377 H -6.16578 2.23934 0.61704 H -4.78769 3.09611 1.39693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6975 estimate D2E/DX2 ! ! R2 R(1,3) 1.4563 estimate D2E/DX2 ! ! R3 R(1,7) 1.8808 estimate D2E/DX2 ! ! R4 R(2,4) 1.4467 estimate D2E/DX2 ! ! R5 R(4,5) 1.5302 estimate D2E/DX2 ! ! R6 R(4,9) 1.5077 estimate D2E/DX2 ! ! R7 R(4,10) 1.1081 estimate D2E/DX2 ! ! R8 R(5,6) 1.4853 estimate D2E/DX2 ! ! R9 R(5,14) 1.3331 estimate D2E/DX2 ! ! R10 R(6,7) 1.5067 estimate D2E/DX2 ! ! R11 R(6,17) 1.3359 estimate D2E/DX2 ! ! R12 R(7,8) 1.4937 estimate D2E/DX2 ! ! R13 R(7,11) 1.1047 estimate D2E/DX2 ! ! R14 R(8,9) 1.3431 estimate D2E/DX2 ! ! R15 R(8,12) 1.0838 estimate D2E/DX2 ! ! R16 R(9,13) 1.08 estimate D2E/DX2 ! ! R17 R(14,15) 1.0815 estimate D2E/DX2 ! ! R18 R(14,16) 1.0816 estimate D2E/DX2 ! ! R19 R(17,18) 1.0808 estimate D2E/DX2 ! ! R20 R(17,19) 1.0798 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.5809 estimate D2E/DX2 ! ! A2 A(2,1,7) 96.7631 estimate D2E/DX2 ! ! A3 A(3,1,7) 106.6984 estimate D2E/DX2 ! ! A4 A(1,2,4) 116.9983 estimate D2E/DX2 ! ! A5 A(2,4,5) 106.0451 estimate D2E/DX2 ! ! A6 A(2,4,9) 108.9024 estimate D2E/DX2 ! ! A7 A(2,4,10) 103.3061 estimate D2E/DX2 ! ! A8 A(5,4,9) 108.6197 estimate D2E/DX2 ! ! A9 A(5,4,10) 114.4393 estimate D2E/DX2 ! ! A10 A(9,4,10) 114.9183 estimate D2E/DX2 ! ! A11 A(4,5,6) 112.0028 estimate D2E/DX2 ! ! A12 A(4,5,14) 122.3768 estimate D2E/DX2 ! ! A13 A(6,5,14) 125.6203 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.622 estimate D2E/DX2 ! ! A15 A(5,6,17) 124.8821 estimate D2E/DX2 ! ! A16 A(7,6,17) 122.4934 estimate D2E/DX2 ! ! A17 A(1,7,6) 103.0111 estimate D2E/DX2 ! ! A18 A(1,7,8) 104.5223 estimate D2E/DX2 ! ! A19 A(1,7,11) 110.3359 estimate D2E/DX2 ! ! A20 A(6,7,8) 111.071 estimate D2E/DX2 ! ! A21 A(6,7,11) 113.6405 estimate D2E/DX2 ! ! A22 A(8,7,11) 113.3559 estimate D2E/DX2 ! ! A23 A(7,8,9) 116.131 estimate D2E/DX2 ! ! A24 A(7,8,12) 118.5977 estimate D2E/DX2 ! ! A25 A(9,8,12) 125.2358 estimate D2E/DX2 ! ! A26 A(4,9,8) 115.1202 estimate D2E/DX2 ! ! A27 A(4,9,13) 119.1113 estimate D2E/DX2 ! ! A28 A(8,9,13) 125.7417 estimate D2E/DX2 ! ! A29 A(5,14,15) 123.4153 estimate D2E/DX2 ! ! A30 A(5,14,16) 123.5918 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.9929 estimate D2E/DX2 ! ! A32 A(6,17,18) 123.4442 estimate D2E/DX2 ! ! A33 A(6,17,19) 123.6785 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.8759 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 108.0143 estimate D2E/DX2 ! ! D2 D(7,1,2,4) -2.9672 estimate D2E/DX2 ! ! D3 D(2,1,7,6) -59.0398 estimate D2E/DX2 ! ! D4 D(2,1,7,8) 57.13 estimate D2E/DX2 ! ! D5 D(2,1,7,11) 179.3215 estimate D2E/DX2 ! ! D6 D(3,1,7,6) -174.0179 estimate D2E/DX2 ! ! D7 D(3,1,7,8) -57.8482 estimate D2E/DX2 ! ! D8 D(3,1,7,11) 64.3434 estimate D2E/DX2 ! ! D9 D(1,2,4,5) 62.9417 estimate D2E/DX2 ! ! D10 D(1,2,4,9) -53.7792 estimate D2E/DX2 ! ! D11 D(1,2,4,10) -176.3683 estimate D2E/DX2 ! ! D12 D(2,4,5,6) -63.5529 estimate D2E/DX2 ! ! D13 D(2,4,5,14) 116.4703 estimate D2E/DX2 ! ! D14 D(9,4,5,6) 53.3579 estimate D2E/DX2 ! ! D15 D(9,4,5,14) -126.6188 estimate D2E/DX2 ! ! D16 D(10,4,5,6) -176.7409 estimate D2E/DX2 ! ! D17 D(10,4,5,14) 3.2823 estimate D2E/DX2 ! ! D18 D(2,4,9,8) 62.7932 estimate D2E/DX2 ! ! D19 D(2,4,9,13) -115.4336 estimate D2E/DX2 ! ! D20 D(5,4,9,8) -52.2723 estimate D2E/DX2 ! ! D21 D(5,4,9,13) 129.5009 estimate D2E/DX2 ! ! D22 D(10,4,9,8) 178.091 estimate D2E/DX2 ! ! D23 D(10,4,9,13) -0.1358 estimate D2E/DX2 ! ! D24 D(4,5,6,7) -4.9892 estimate D2E/DX2 ! ! D25 D(4,5,6,17) 174.4426 estimate D2E/DX2 ! ! D26 D(14,5,6,7) 174.9867 estimate D2E/DX2 ! ! D27 D(14,5,6,17) -5.5816 estimate D2E/DX2 ! ! D28 D(4,5,14,15) -0.2927 estimate D2E/DX2 ! ! D29 D(4,5,14,16) 179.7614 estimate D2E/DX2 ! ! D30 D(6,5,14,15) 179.7338 estimate D2E/DX2 ! ! D31 D(6,5,14,16) -0.212 estimate D2E/DX2 ! ! D32 D(5,6,7,1) 65.3187 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -46.0787 estimate D2E/DX2 ! ! D34 D(5,6,7,11) -175.3077 estimate D2E/DX2 ! ! D35 D(17,6,7,1) -114.1286 estimate D2E/DX2 ! ! D36 D(17,6,7,8) 134.4739 estimate D2E/DX2 ! ! D37 D(17,6,7,11) 5.245 estimate D2E/DX2 ! ! D38 D(5,6,17,18) 0.0914 estimate D2E/DX2 ! ! D39 D(5,6,17,19) 179.6219 estimate D2E/DX2 ! ! D40 D(7,6,17,18) 179.4695 estimate D2E/DX2 ! ! D41 D(7,6,17,19) -1.0 estimate D2E/DX2 ! ! D42 D(1,7,8,9) -59.7306 estimate D2E/DX2 ! ! D43 D(1,7,8,12) 118.2165 estimate D2E/DX2 ! ! D44 D(6,7,8,9) 50.6979 estimate D2E/DX2 ! ! D45 D(6,7,8,12) -131.355 estimate D2E/DX2 ! ! D46 D(11,7,8,9) -179.922 estimate D2E/DX2 ! ! D47 D(11,7,8,12) -1.9749 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 0.1918 estimate D2E/DX2 ! ! D49 D(7,8,9,13) 178.283 estimate D2E/DX2 ! ! D50 D(12,8,9,4) -177.6014 estimate D2E/DX2 ! ! D51 D(12,8,9,13) 0.4898 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 16 0 -2.033898 0.564972 0.000000 2 8 0 -2.820240 -0.883491 -0.406296 3 8 0 -0.669211 0.325976 0.448781 4 6 0 -3.851550 -1.346478 0.496435 5 6 0 -4.943403 -0.274636 0.476549 6 6 0 -4.455926 1.026132 1.002451 7 6 0 -3.049481 0.944804 1.536820 8 6 0 -2.874479 -0.256089 2.407672 9 6 0 -3.281087 -1.426733 1.889720 10 1 0 -4.155293 -2.318471 0.059616 11 1 0 -2.699266 1.881275 2.006644 12 1 0 -2.407312 -0.130007 3.377468 13 1 0 -3.203670 -2.390382 2.371062 14 6 0 -6.176016 -0.519452 0.031855 15 1 0 -6.491969 -1.481410 -0.348114 16 1 0 -6.963427 0.221852 0.012389 17 6 0 -5.159577 2.161678 1.003767 18 1 0 -6.165780 2.239340 0.617041 19 1 0 -4.787691 3.096109 1.396926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697485 0.000000 3 O 1.456329 2.611684 0.000000 4 C 2.684017 1.446679 3.595366 0.000000 5 C 3.065495 2.378643 4.316274 1.530158 0.000000 6 C 2.661540 2.882134 3.890499 2.500120 1.485330 7 C 1.880823 2.677856 2.689324 2.641153 2.489608 8 C 2.679105 2.883573 3.006536 2.407580 2.830199 9 C 3.015528 2.403993 3.459796 1.507684 2.467321 10 H 3.580239 2.014599 4.392871 1.108080 2.229846 11 H 2.490379 3.671627 2.994498 3.745248 3.467751 12 H 3.468389 3.880092 3.436004 3.444703 3.855905 13 H 3.965403 3.182995 4.182971 2.241364 3.330500 14 C 4.281837 3.403782 5.586902 2.510567 1.333050 15 H 4.917648 3.720549 6.148674 2.775479 2.129420 16 H 4.941472 4.308489 6.310185 3.518201 2.131300 17 C 3.650601 4.090700 4.882745 3.778290 2.502062 18 H 4.500744 4.689555 5.822503 4.269461 2.798932 19 H 3.992672 4.791627 5.053167 4.628588 3.497608 6 7 8 9 10 6 C 0.000000 7 C 1.506736 0.000000 8 C 2.473805 1.493704 0.000000 9 C 2.860776 2.408810 1.343135 0.000000 10 H 3.487935 3.748855 3.377465 2.215562 0.000000 11 H 2.196708 1.104700 2.181708 3.360819 4.852710 12 H 3.342781 2.226114 1.083811 2.158327 4.341999 13 H 3.887648 3.441395 2.159841 1.079955 2.500708 14 C 2.507907 3.766190 4.076029 3.557448 2.705654 15 H 3.501038 4.614132 4.709777 3.914161 2.515347 16 H 2.813299 4.262103 4.762909 4.449925 3.786963 17 C 1.335886 2.493478 3.610847 4.146122 4.687403 18 H 2.131670 3.497590 4.501798 4.835417 5.012626 19 H 2.133186 2.769306 3.989890 4.792578 5.613021 11 12 13 14 15 11 H 0.000000 12 H 2.451459 0.000000 13 H 4.316744 2.599295 0.000000 14 C 4.663804 5.054495 4.219847 0.000000 15 H 5.589019 5.691281 4.362689 1.081465 0.000000 16 H 4.991373 5.675011 5.150037 1.081631 1.803701 17 C 2.671613 4.296654 5.139681 3.027576 4.107912 18 H 3.751790 5.230664 5.769316 2.820192 3.857707 19 H 2.491806 4.471753 5.793069 4.106476 5.186850 16 17 18 19 16 H 0.000000 17 C 2.828362 0.000000 18 H 2.252133 1.080756 0.000000 19 H 3.861622 1.079831 1.800390 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 16 0 1.362227 0.421480 -0.775207 2 8 0 0.618339 -1.089498 -0.987412 3 8 0 2.732920 0.282160 -0.303314 4 6 0 -0.399826 -1.460633 -0.029039 5 6 0 -1.522163 -0.432286 -0.184750 6 6 0 -1.072837 0.939275 0.166149 7 6 0 0.334982 0.968546 0.702285 8 6 0 0.543959 -0.103414 1.721295 9 6 0 0.171704 -1.342653 1.361122 10 1 0 -0.675054 -2.489487 -0.334899 11 1 0 0.657665 1.967820 1.045346 12 1 0 1.006586 0.161043 2.665057 13 1 0 0.276569 -2.232923 1.963389 14 6 0 -2.746868 -0.768146 -0.590111 15 1 0 -3.034633 -1.780014 -0.840871 16 1 0 -3.555345 -0.058593 -0.703370 17 6 0 -1.808989 2.044668 0.022002 18 1 0 -2.816734 2.042456 -0.368483 19 1 0 -1.464529 3.032576 0.289248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586664 0.9800055 0.8654147 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.574235389375 0.796482007230 -1.464929714579 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 O2 Shell 2 SP 6 bf 10 - 13 1.168490647620 -2.058852790893 -1.865939025775 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 O3 Shell 3 SP 6 bf 14 - 17 5.164470645786 0.533206035570 -0.573180085305 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 C4 Shell 4 SP 6 bf 18 - 21 -0.755561629157 -2.760196560637 -0.054875280961 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 22 - 25 -2.876470999691 -0.816902374571 -0.349127206010 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 26 - 29 -2.027367436689 1.774972666679 0.313975307041 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 30 - 33 0.633024010892 1.830286956251 1.327126255488 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 34 - 37 1.027933847963 -0.195424729326 3.252776823988 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 C9 Shell 9 SP 6 bf 38 - 41 0.324474472040 -2.537246821637 2.572146945900 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 H10 Shell 10 S 6 bf 42 - 42 -1.275668002450 -4.704448245399 -0.632867268911 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 43 - 43 1.242806352924 3.718640697762 1.975417330871 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 44 - 44 1.902170991331 0.304327302632 5.036226914381 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 45 - 45 0.522639710633 -4.219612724060 3.710267693673 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 C14 Shell 14 SP 6 bf 46 - 49 -5.190828808496 -1.451584803102 -1.115148430879 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 H15 Shell 15 S 6 bf 50 - 50 -5.734624799202 -3.363738395147 -1.589015883161 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 51 - 51 -6.718628097098 -0.110724927065 -1.329176455274 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 C17 Shell 17 SP 6 bf 52 - 55 -3.418493199319 3.863862123910 0.041577078763 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 H18 Shell 18 S 6 bf 56 - 56 -5.322855158442 3.859682183326 -0.696331563484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.767559120205 5.730737289460 0.546598593839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737817565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340756864579E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00301 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 S 1S 0.52271 0.27373 0.01970 -0.04630 0.11125 2 1PX 0.08548 0.28453 -0.07521 -0.04460 -0.16270 3 1PY -0.10367 -0.00015 -0.14313 0.07029 -0.05983 4 1PZ 0.16762 0.05540 -0.05255 0.05975 -0.00709 5 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00131 6 1D+1 0.01688 0.03839 0.00011 -0.01602 -0.01562 7 1D-1 0.00404 0.00101 -0.00156 0.00089 0.01183 8 1D+2 0.03965 0.04601 -0.02115 -0.00606 -0.02578 9 1D-2 0.00433 -0.01068 0.02131 -0.00779 0.01261 10 2 O 1S 0.30187 -0.20421 0.59746 -0.29141 0.33789 11 1PX -0.00531 0.12789 -0.06177 0.04109 0.06260 12 1PY 0.10313 0.02654 0.02429 -0.01403 0.10104 13 1PZ 0.11441 -0.09103 0.11139 -0.01315 -0.01644 14 3 O 1S 0.39393 0.49923 -0.10659 -0.10983 -0.21203 15 1PX -0.22908 -0.20617 0.02698 0.02837 0.02804 16 1PY 0.00815 0.02396 -0.02746 0.00739 -0.01475 17 1PZ -0.05212 -0.07473 0.00418 0.02892 0.01700 18 4 C 1S 0.22293 -0.32550 0.17721 -0.07365 -0.27300 19 1PX 0.05900 -0.01534 0.15950 0.05567 0.11696 20 1PY 0.08898 -0.07974 -0.00086 -0.02021 0.02430 21 1PZ 0.00223 0.00286 -0.10442 0.16072 -0.10324 22 5 C 1S 0.15978 -0.29602 -0.21229 -0.32789 -0.26726 23 1PX 0.07394 -0.06111 0.08492 0.13125 0.07523 24 1PY 0.00953 0.00176 -0.11559 0.01489 0.17244 25 1PZ 0.01981 -0.01756 -0.01636 0.07225 0.01984 26 6 C 1S 0.18087 -0.25032 -0.39906 -0.10797 0.27551 27 1PX 0.06404 -0.00924 0.05190 0.14833 0.02722 28 1PY -0.04654 0.06046 -0.05860 0.01469 0.18062 29 1PZ 0.00805 0.00033 0.00249 0.08048 0.01066 30 7 C 1S 0.28253 -0.14370 -0.20911 0.25279 0.20333 31 1PX 0.01867 0.09708 0.08638 0.03569 -0.06491 32 1PY -0.08848 0.05446 -0.02952 -0.08262 0.06793 33 1PZ -0.04776 -0.01793 0.00581 0.09692 -0.06344 34 8 C 1S 0.21951 -0.17934 -0.07510 0.44034 -0.10298 35 1PX -0.02143 0.05272 0.02062 -0.02707 0.01954 36 1PY -0.00609 0.03978 -0.05353 -0.04938 0.12517 37 1PZ -0.09982 0.05845 0.01510 -0.05464 -0.00961 38 9 C 1S 0.19162 -0.22655 0.03593 0.32417 -0.27284 39 1PX 0.00323 0.02584 0.00741 0.05073 0.03430 40 1PY 0.08035 -0.06056 -0.03611 0.13636 -0.00585 41 1PZ -0.06055 0.06893 -0.05414 0.05777 0.03310 42 10 H 1S 0.05735 -0.10944 0.07013 -0.05402 -0.13484 43 11 H 1S 0.08841 -0.03339 -0.09820 0.09626 0.10330 44 12 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03249 45 13 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11269 46 14 C 1S 0.04126 -0.13457 -0.18070 -0.36239 -0.29976 47 1PX 0.03466 -0.07523 -0.04941 -0.09950 -0.09005 48 1PY 0.00759 -0.01712 -0.05174 -0.03614 0.02254 49 1PZ 0.01044 -0.02418 -0.02793 -0.02631 -0.02988 50 15 H 1S 0.01312 -0.04644 -0.05147 -0.13628 -0.13458 51 16 H 1S 0.01174 -0.04415 -0.08532 -0.14478 -0.09333 52 17 C 1S 0.05302 -0.11003 -0.32746 -0.14895 0.31576 53 1PX 0.02904 -0.03233 -0.06588 0.01095 0.08161 54 1PY -0.03301 0.05957 0.10807 0.05635 -0.05358 55 1PZ 0.00513 -0.00532 -0.01398 0.01629 0.01851 56 18 H 1S 0.01411 -0.03953 -0.12412 -0.08160 0.10206 57 19 H 1S 0.01862 -0.03351 -0.11870 -0.04004 0.13767 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 S 1S -0.20620 -0.03208 0.33605 -0.32244 -0.12939 2 1PX 0.16859 0.03546 -0.10738 0.10157 0.00091 3 1PY 0.01829 -0.13371 -0.11965 -0.06576 0.01582 4 1PZ -0.04122 -0.07915 -0.07497 -0.07504 -0.00421 5 1D 0 -0.01030 -0.01021 -0.01494 -0.01354 -0.00674 6 1D+1 0.02132 0.01443 -0.00243 0.01785 -0.00644 7 1D-1 -0.01588 -0.00026 0.00448 -0.00826 0.00345 8 1D+2 0.02618 -0.01917 -0.02394 0.01467 0.00068 9 1D-2 -0.00966 0.01598 0.02020 0.00436 -0.00978 10 2 O 1S -0.01907 0.25617 -0.15526 0.18160 0.10794 11 1PX -0.11371 0.15403 0.20986 -0.02847 0.07193 12 1PY -0.16432 0.06407 0.29280 -0.04509 -0.08717 13 1PZ 0.08134 -0.06981 -0.04286 -0.06748 -0.00155 14 3 O 1S 0.27989 0.00289 -0.27863 0.32379 0.14260 15 1PX 0.01272 0.00890 -0.08904 0.11532 0.08351 16 1PY 0.00491 -0.03309 -0.03330 -0.02637 -0.00357 17 1PZ -0.02166 -0.01506 -0.04762 0.00221 0.01412 18 4 C 1S 0.29183 -0.28969 -0.08486 -0.18813 -0.09930 19 1PX 0.07920 0.10294 -0.06633 -0.00884 0.18886 20 1PY -0.08095 -0.01529 0.10634 0.16615 -0.10776 21 1PZ 0.05524 0.04110 0.21709 -0.09368 0.13595 22 5 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20157 23 1PX 0.15436 -0.24781 0.07961 0.08616 -0.09536 24 1PY 0.01097 0.03764 0.13279 0.22526 0.14056 25 1PZ 0.05702 -0.05542 0.06822 0.05573 0.02506 26 6 C 1S 0.11716 -0.10238 0.10609 0.23385 0.22382 27 1PX -0.14931 -0.18709 -0.07977 -0.05418 0.16057 28 1PY 0.16490 0.12520 -0.14811 -0.24075 0.06200 29 1PZ -0.02456 -0.02617 -0.08980 -0.00806 0.06815 30 7 C 1S -0.27786 -0.22137 -0.27669 -0.11051 0.12861 31 1PX -0.08635 0.05785 -0.04320 -0.16656 -0.20560 32 1PY 0.04242 -0.05712 -0.09974 -0.10228 0.13840 33 1PZ -0.00638 0.11466 -0.21207 0.11041 -0.12439 34 8 C 1S -0.10846 0.32095 -0.17594 0.16474 -0.22823 35 1PX -0.03163 0.02438 -0.05210 -0.03054 -0.09256 36 1PY -0.16084 -0.17195 -0.23569 -0.00101 -0.12162 37 1PZ 0.03267 0.10172 -0.02540 0.06500 -0.08547 38 9 C 1S 0.24803 0.24490 0.21664 -0.10296 0.25125 39 1PX -0.04001 0.11842 -0.02822 0.04040 -0.01313 40 1PY -0.09129 0.10392 -0.04533 0.15795 -0.19301 41 1PZ -0.07243 0.19133 0.01545 0.10688 0.01089 42 10 H 1S 0.14673 -0.13529 -0.11756 -0.16164 -0.03249 43 11 H 1S -0.11403 -0.09549 -0.22365 -0.11315 0.07168 44 12 H 1S -0.06109 0.17733 -0.14115 0.09960 -0.19488 45 13 H 1S 0.12994 0.13043 0.12260 -0.08680 0.21806 46 14 C 1S -0.31140 0.27999 -0.15348 -0.17889 0.19394 47 1PX -0.02461 -0.06901 0.06537 0.11077 -0.22049 48 1PY -0.00452 0.03296 0.06530 0.10577 -0.00355 49 1PZ -0.00521 -0.01197 0.03779 0.04715 -0.05148 50 15 H 1S -0.13569 0.12306 -0.12210 -0.16440 0.14046 51 16 H 1S -0.12873 0.17405 -0.07911 -0.10076 0.18507 52 17 C 1S 0.38116 0.24155 -0.05679 -0.21292 -0.22191 53 1PX 0.01229 -0.06675 -0.01688 0.02970 0.19255 54 1PY -0.01924 0.01885 -0.07954 -0.16617 -0.16777 55 1PZ 0.00508 -0.01461 -0.02970 0.00472 0.05320 56 18 H 1S 0.16385 0.15365 -0.01660 -0.12191 -0.21775 57 19 H 1S 0.16889 0.10719 -0.07690 -0.18139 -0.15681 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 S 1S 0.06421 -0.17379 -0.12012 -0.01216 -0.01958 2 1PX 0.04140 -0.05319 -0.04641 0.10782 0.14760 3 1PY -0.01133 -0.23612 0.05985 -0.23035 0.01382 4 1PZ -0.13040 -0.12902 0.13693 -0.09821 0.06164 5 1D 0 -0.01158 -0.02225 0.02192 -0.01175 0.00373 6 1D+1 0.01350 0.00039 -0.01134 0.01214 0.00878 7 1D-1 0.01993 0.00935 0.01261 -0.00818 -0.01505 8 1D+2 -0.00870 -0.03392 -0.02055 -0.02742 0.01346 9 1D-2 -0.00108 0.02227 -0.00304 -0.00159 -0.01883 10 2 O 1S 0.14179 0.06418 0.09134 0.01199 0.03507 11 1PX 0.12370 0.23743 0.06388 0.33647 0.09005 12 1PY 0.01817 0.27137 -0.07911 0.01585 -0.21530 13 1PZ -0.26671 -0.15138 0.02553 -0.01965 0.10023 14 3 O 1S -0.04283 0.22752 0.09118 -0.08787 -0.15051 15 1PX -0.02182 0.20687 0.09005 -0.06616 -0.18624 16 1PY 0.00602 -0.13406 0.02859 -0.13460 0.02113 17 1PZ -0.07666 0.00561 0.12808 -0.08760 -0.04663 18 4 C 1S -0.00121 -0.01458 -0.11653 0.14774 -0.06288 19 1PX -0.24596 -0.20074 0.13359 0.00128 0.13953 20 1PY -0.17967 0.15785 0.03247 -0.26872 -0.03130 21 1PZ -0.04037 0.21668 0.12639 0.24843 0.03861 22 5 C 1S 0.14455 0.03847 0.15614 -0.07245 0.02417 23 1PX -0.08716 0.07221 -0.19028 -0.07094 -0.32627 24 1PY -0.15182 -0.24178 0.12799 0.10723 -0.12433 25 1PZ -0.03865 0.07901 -0.00719 0.14028 -0.05213 26 6 C 1S 0.03633 -0.10330 -0.17992 0.05332 -0.01231 27 1PX 0.01649 0.18619 -0.06555 -0.20770 -0.08134 28 1PY 0.11752 0.02601 -0.18730 -0.01901 0.23686 29 1PZ 0.02516 0.15307 -0.04297 0.07818 0.08042 30 7 C 1S 0.04724 0.08012 0.19701 0.00161 -0.02573 31 1PX -0.01373 -0.17817 0.24310 0.02541 0.00693 32 1PY 0.29316 -0.01639 0.11533 -0.08679 -0.05116 33 1PZ 0.04293 0.10261 0.05704 0.31831 0.06021 34 8 C 1S 0.01007 -0.06689 -0.14953 0.06253 0.01122 35 1PX 0.06775 -0.16310 0.00725 0.01637 -0.09720 36 1PY 0.02705 0.03018 0.05768 0.32795 -0.13633 37 1PZ 0.28444 -0.15454 -0.17361 -0.02810 -0.26965 38 9 C 1S 0.08102 0.02298 0.14491 -0.08114 0.01923 39 1PX -0.01579 -0.14151 -0.00220 -0.15283 0.05492 40 1PY -0.25269 0.07593 -0.20192 -0.10408 0.26526 41 1PZ 0.25050 -0.09410 -0.03627 -0.27463 -0.14067 42 10 H 1S 0.15761 -0.10548 -0.13061 0.19589 -0.04838 43 11 H 1S 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0.00000 0.00000 0.00000 0.84098 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84069 52 17 C 1S 0.00000 1.12113 53 1PX 0.00000 0.00000 1.11269 54 1PY 0.00000 0.00000 0.00000 1.07475 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.07556 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83498 57 19 H 1S 0.00000 0.83813 Gross orbital populations: 1 1 1 S 1S 1.85332 2 1PX 0.74006 3 1PY 0.81342 4 1PZ 1.04204 5 1D 0 0.04943 6 1D+1 0.09374 7 1D-1 0.02413 8 1D+2 0.08250 9 1D-2 0.11417 10 2 O 1S 1.87986 11 1PX 1.57594 12 1PY 1.54741 13 1PZ 1.56969 14 3 O 1S 1.88294 15 1PX 1.34707 16 1PY 1.68038 17 1PZ 1.74872 18 4 C 1S 1.09976 19 1PX 0.84700 20 1PY 1.02017 21 1PZ 0.87114 22 5 C 1S 1.11204 23 1PX 0.97907 24 1PY 0.97447 25 1PZ 0.98293 26 6 C 1S 1.08865 27 1PX 0.92476 28 1PY 0.94847 29 1PZ 0.94807 30 7 C 1S 1.13462 31 1PX 1.06509 32 1PY 1.11800 33 1PZ 1.10515 34 8 C 1S 1.11020 35 1PX 0.97543 36 1PY 0.95555 37 1PZ 1.02086 38 9 C 1S 1.12563 39 1PX 1.05471 40 1PY 1.05585 41 1PZ 1.03297 42 10 H 1S 0.85079 43 11 H 1S 0.81845 44 12 H 1S 0.84567 45 13 H 1S 0.83076 46 14 C 1S 1.12109 47 1PX 1.04333 48 1PY 1.14201 49 1PZ 1.01356 50 15 H 1S 0.84098 51 16 H 1S 0.84069 52 17 C 1S 1.12113 53 1PX 1.11269 54 1PY 1.07475 55 1PZ 1.07556 56 18 H 1S 0.83498 57 19 H 1S 0.83813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812807 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572907 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.838077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.048508 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.909949 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.422858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.062043 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269171 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850792 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818448 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845669 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.830761 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319985 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840985 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840688 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384127 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834982 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838126 Mulliken charges: 1 1 S 1.187193 2 O -0.572907 3 O -0.659118 4 C 0.161923 5 C -0.048508 6 C 0.090051 7 C -0.422858 8 C -0.062043 9 C -0.269171 10 H 0.149208 11 H 0.181552 12 H 0.154331 13 H 0.169239 14 C -0.319985 15 H 0.159015 16 H 0.159312 17 C -0.384127 18 H 0.165018 19 H 0.161874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187193 2 O -0.572907 3 O -0.659118 4 C 0.311131 5 C -0.048508 6 C 0.090051 7 C -0.241305 8 C 0.092287 9 C -0.099932 14 C -0.001658 17 C -0.057235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6798 Y= 1.0857 Z= 0.5267 Tot= 3.8726 N-N= 3.511737817565D+02 E-N=-6.303178466097D+02 KE=-3.450137176129D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174528 -0.998869 2 O -1.114165 -0.984179 3 O -1.041109 -0.954152 4 O -1.010752 -0.992525 5 O -0.992459 -0.951950 6 O -0.904433 -0.877251 7 O -0.867467 -0.847380 8 O -0.801890 -0.734897 9 O -0.784104 -0.743131 10 O -0.712937 -0.711400 11 O -0.646226 -0.616850 12 O -0.640342 -0.558884 13 O -0.613167 -0.600642 14 O -0.600919 -0.537824 15 O -0.560755 -0.515342 16 O -0.549540 -0.450929 17 O -0.531068 -0.498977 18 O -0.525146 -0.499891 19 O -0.509946 -0.482195 20 O -0.484439 -0.402335 21 O -0.478045 -0.417316 22 O -0.474189 -0.393819 23 O -0.455944 -0.424797 24 O -0.436662 -0.417009 25 O -0.410876 -0.335304 26 O -0.400344 -0.293956 27 O -0.386195 -0.371326 28 O -0.366421 -0.359737 29 O -0.324180 -0.277817 30 V -0.011854 -0.278360 31 V -0.003015 -0.160080 32 V 0.013913 -0.209968 33 V 0.030766 -0.193796 34 V 0.046092 -0.141019 35 V 0.055480 -0.241741 36 V 0.111753 -0.212603 37 V 0.114670 -0.157886 38 V 0.126394 -0.216738 39 V 0.131042 -0.219390 40 V 0.135314 -0.214504 41 V 0.146370 -0.230087 42 V 0.184427 -0.243679 43 V 0.188305 -0.242816 44 V 0.194498 -0.178807 45 V 0.198028 -0.201189 46 V 0.202576 -0.146662 47 V 0.204927 -0.167531 48 V 0.205648 -0.227104 49 V 0.208905 -0.166612 50 V 0.211215 -0.218891 51 V 0.213726 -0.220991 52 V 0.215731 -0.260661 53 V 0.217627 -0.247156 54 V 0.226179 -0.246894 55 V 0.226772 -0.129020 56 V 0.231196 -0.117465 57 V 0.265776 -0.035470 Total kinetic energy from orbitals=-3.450137176129D+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 16 0.000237429 -0.000028932 0.000089496 2 8 -0.000015623 0.000099626 -0.000047184 3 8 -0.000183632 -0.000084487 0.000051511 4 6 0.000000688 0.000035648 -0.000050768 5 6 -0.000121576 -0.000035893 -0.000030097 6 6 -0.000027702 0.000005815 -0.000028723 7 6 -0.000000061 0.000017081 -0.000030111 8 6 -0.000004403 0.000004254 -0.000028653 9 6 0.000026728 0.000022853 -0.000040526 10 1 0.000003365 0.000006191 -0.000004468 11 1 -0.000002461 0.000000000 -0.000003504 12 1 -0.000000587 0.000000504 -0.000002523 13 1 0.000003976 0.000005325 -0.000006607 14 6 0.000066963 -0.000020288 0.000144601 15 1 0.000007496 0.000004660 0.000017522 16 1 0.000021733 -0.000018156 0.000017824 17 6 -0.000015563 -0.000009383 -0.000041236 18 1 0.000006701 -0.000003224 -0.000000034 19 1 -0.000003473 -0.000001595 -0.000006518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237429 RMS 0.000055905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148689 RMS 0.000049609 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11758 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93168 RFO step: Lambda=-1.06677266D-05 EMin= 8.47241449D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00591486 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20778 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R2 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R3 3.55424 -0.00006 0.00000 -0.00046 -0.00045 3.55379 R4 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R5 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R6 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R7 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R8 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R9 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R10 2.84732 0.00006 0.00000 0.00035 0.00035 2.84766 R11 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R12 2.82269 -0.00005 0.00000 -0.00003 -0.00003 2.82266 R13 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R14 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R15 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R16 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R20 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 A1 1.94745 -0.00002 0.00000 -0.00110 -0.00110 1.94635 A2 1.68883 0.00004 0.00000 -0.00032 -0.00033 1.68851 A3 1.86224 -0.00009 0.00000 -0.00074 -0.00073 1.86151 A4 2.04201 -0.00004 0.00000 0.00016 0.00015 2.04215 A5 1.85084 0.00012 0.00000 0.00086 0.00086 1.85170 A6 1.90071 -0.00006 0.00000 0.00016 0.00016 1.90086 A7 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A8 1.89577 -0.00005 0.00000 -0.00107 -0.00107 1.89470 A9 1.99734 -0.00001 0.00000 -0.00011 -0.00010 1.99724 A10 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A11 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A12 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A13 2.19249 0.00002 0.00000 0.00028 0.00029 2.19277 A14 1.96563 -0.00003 0.00000 0.00001 -0.00001 1.96562 A15 2.17960 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A16 2.13791 0.00007 0.00000 0.00022 0.00023 2.13814 A17 1.79788 0.00010 0.00000 0.00121 0.00120 1.79909 A18 1.82426 -0.00010 0.00000 -0.00163 -0.00163 1.82263 A19 1.92572 0.00000 0.00000 -0.00012 -0.00011 1.92561 A20 1.93856 -0.00002 0.00000 0.00029 0.00029 1.93885 A21 1.98340 0.00001 0.00000 0.00005 0.00006 1.98346 A22 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A23 2.02687 0.00001 0.00000 -0.00009 -0.00010 2.02677 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 2.18578 0.00000 0.00000 0.00001 0.00001 2.18579 A26 2.00923 0.00002 0.00000 0.00000 0.00000 2.00923 A27 2.07888 -0.00001 0.00000 0.00003 0.00003 2.07891 A28 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A31 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A32 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A33 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 D1 1.88520 -0.00015 0.00000 -0.00900 -0.00900 1.87620 D2 -0.05179 -0.00006 0.00000 -0.00773 -0.00773 -0.05952 D3 -1.03044 0.00009 0.00000 0.00498 0.00498 -1.02545 D4 0.99711 0.00007 0.00000 0.00516 0.00516 1.00227 D5 3.12975 0.00002 0.00000 0.00428 0.00428 3.13403 D6 -3.03719 0.00012 0.00000 0.00649 0.00649 -3.03069 D7 -1.00964 0.00010 0.00000 0.00667 0.00667 -1.00297 D8 1.12300 0.00005 0.00000 0.00579 0.00579 1.12879 D9 1.09854 0.00000 0.00000 0.00522 0.00521 1.10375 D10 -0.93862 0.00003 0.00000 0.00593 0.00593 -0.93270 D11 -3.07821 0.00005 0.00000 0.00555 0.00555 -3.07266 D12 -1.10921 0.00010 0.00000 0.00538 0.00538 -1.10383 D13 2.03279 0.00010 0.00000 0.00754 0.00754 2.04033 D14 0.93127 0.00006 0.00000 0.00549 0.00549 0.93676 D15 -2.20991 0.00007 0.00000 0.00765 0.00765 -2.20226 D16 -3.08471 0.00002 0.00000 0.00472 0.00472 -3.07999 D17 0.05729 0.00003 0.00000 0.00688 0.00688 0.06417 D18 1.09595 0.00006 0.00000 0.00171 0.00171 1.09765 D19 -2.01470 0.00004 0.00000 -0.00058 -0.00058 -2.01528 D20 -0.91232 -0.00002 0.00000 0.00117 0.00118 -0.91115 D21 2.26022 -0.00004 0.00000 -0.00111 -0.00111 2.25911 D22 3.10827 0.00003 0.00000 0.00211 0.00211 3.11039 D23 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D24 -0.08708 -0.00007 0.00000 -0.00785 -0.00785 -0.09493 D25 3.04460 -0.00005 0.00000 -0.00538 -0.00538 3.03922 D26 3.05409 -0.00008 0.00000 -0.01010 -0.01010 3.04400 D27 -0.09742 -0.00006 0.00000 -0.00763 -0.00763 -0.10505 D28 -0.00511 0.00001 0.00000 -0.00087 -0.00087 -0.00598 D29 3.13743 -0.00002 0.00000 -0.00167 -0.00167 3.13576 D30 3.13695 0.00001 0.00000 0.00160 0.00160 3.13855 D31 -0.00370 -0.00001 0.00000 0.00080 0.00080 -0.00291 D32 1.14003 -0.00003 0.00000 0.00388 0.00387 1.14390 D33 -0.80423 0.00003 0.00000 0.00501 0.00501 -0.79921 D34 -3.05970 0.00004 0.00000 0.00453 0.00453 -3.05517 D35 -1.99192 -0.00005 0.00000 0.00148 0.00147 -1.99045 D36 2.34701 0.00002 0.00000 0.00261 0.00261 2.34963 D37 0.09154 0.00002 0.00000 0.00213 0.00213 0.09367 D38 0.00159 -0.00001 0.00000 -0.00140 -0.00140 0.00019 D39 3.13499 -0.00001 0.00000 -0.00123 -0.00123 3.13377 D40 3.13233 0.00001 0.00000 0.00130 0.00130 3.13363 D41 -0.01745 0.00001 0.00000 0.00147 0.00147 -0.01598 D42 -1.04249 -0.00003 0.00000 0.00095 0.00095 -1.04155 D43 2.06327 -0.00004 0.00000 -0.00142 -0.00142 2.06185 D44 0.88485 0.00003 0.00000 0.00163 0.00163 0.88647 D45 -2.29258 0.00002 0.00000 -0.00073 -0.00074 -2.29331 D46 -3.14023 0.00003 0.00000 0.00207 0.00207 -3.13816 D47 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03476 D48 0.00335 -0.00002 0.00000 -0.00410 -0.00410 -0.00075 D49 3.11162 0.00000 0.00000 -0.00164 -0.00164 3.10999 D50 -3.09973 -0.00001 0.00000 -0.00156 -0.00156 -3.10129 D51 0.00855 0.00001 0.00000 0.00090 0.00090 0.00945 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023015 0.001800 NO RMS Displacement 0.005913 0.001200 NO Predicted change in Energy=-5.339737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.028927 0.566547 0.004550 2 8 0 -2.819403 -0.877314 -0.409723 3 8 0 -0.668197 0.318765 0.460266 4 6 0 -3.850101 -1.344050 0.491884 5 6 0 -4.943566 -0.274124 0.476295 6 6 0 -4.455411 1.027358 0.999491 7 6 0 -3.050201 0.945467 1.537525 8 6 0 -2.876779 -0.256761 2.406818 9 6 0 -3.279756 -1.427006 1.885042 10 1 0 -4.152822 -2.315222 0.052555 11 1 0 -2.701262 1.881340 2.009477 12 1 0 -2.411477 -0.132163 3.377698 13 1 0 -3.201538 -2.391669 2.364194 14 6 0 -6.178300 -0.521649 0.039439 15 1 0 -6.494794 -1.484620 -0.337449 16 1 0 -6.967285 0.218025 0.024568 17 6 0 -5.158540 2.163221 0.998102 18 1 0 -6.164130 2.240726 0.609780 19 1 0 -4.786791 3.098113 1.390275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697413 0.000000 3 O 1.456248 2.610589 0.000000 4 C 2.684129 1.446746 3.590330 0.000000 5 C 3.069918 2.379271 4.316313 1.529919 0.000000 6 C 2.662721 2.879267 3.890483 2.499528 1.485222 7 C 1.880583 2.677232 2.688342 2.641040 2.489667 8 C 2.677233 2.884663 2.999688 2.407597 2.828220 9 C 3.012486 2.404169 3.449339 1.507669 2.466165 10 H 3.580199 2.014767 4.387109 1.108072 2.229554 11 H 2.490069 3.671057 2.995838 3.745138 3.467650 12 H 3.465929 3.881521 3.428377 3.444739 3.853539 13 H 3.961562 3.183380 4.170037 2.241358 3.329087 14 C 4.289835 3.407408 5.589690 2.510292 1.332922 15 H 4.926278 3.725928 6.151242 2.775240 2.129269 16 H 4.950682 4.311995 6.314942 3.517854 2.131128 17 C 3.651164 4.086366 4.884104 3.777463 2.501830 18 H 4.502120 4.684950 5.824223 4.268401 2.798583 19 H 3.991851 4.786922 5.054949 4.627883 3.497416 6 7 8 9 10 6 C 0.000000 7 C 1.506918 0.000000 8 C 2.474189 1.493686 0.000000 9 C 2.861865 2.408753 1.343173 0.000000 10 H 3.487275 3.748733 3.377588 2.215667 0.000000 11 H 2.196906 1.104697 2.181779 3.360846 4.852597 12 H 3.343355 2.226093 1.083807 2.158366 4.342188 13 H 3.889005 3.441331 2.159888 1.079944 2.500892 14 C 2.507881 3.765859 4.071203 3.553517 2.705483 15 H 3.500931 4.613683 4.704112 3.908869 2.515320 16 H 2.813361 4.261661 4.757391 4.445825 3.786730 17 C 1.335881 2.493791 3.612095 4.148039 4.686361 18 H 2.131632 3.497851 4.502606 4.837165 5.011239 19 H 2.133202 2.769713 3.992077 4.795065 5.612094 11 12 13 14 15 11 H 0.000000 12 H 2.451571 0.000000 13 H 4.316793 2.599375 0.000000 14 C 4.663175 5.048230 4.214567 0.000000 15 H 5.588258 5.683742 4.355129 1.081446 0.000000 16 H 4.990534 5.667582 5.144434 1.081589 1.803692 17 C 2.672181 4.298560 5.142285 3.027784 4.108043 18 H 3.752301 5.232053 5.771829 2.820674 3.858080 19 H 2.492665 4.475114 5.796486 4.106547 5.186882 16 17 18 19 16 H 0.000000 17 C 2.828978 0.000000 18 H 2.253630 1.080746 0.000000 19 H 3.861944 1.079823 1.800374 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 16 0 1.365227 0.424210 -0.772928 2 8 0 0.617049 -1.083276 -0.994123 3 8 0 2.732817 0.276741 -0.294796 4 6 0 -0.399175 -1.459306 -0.035496 5 6 0 -1.523415 -0.432383 -0.184378 6 6 0 -1.073224 0.939301 0.164472 7 6 0 0.334022 0.968176 0.702643 8 6 0 0.542860 -0.106268 1.719036 9 6 0 0.173981 -1.345224 1.354303 10 1 0 -0.673616 -2.487399 -0.344577 11 1 0 0.655706 1.966826 1.048434 12 1 0 1.004767 0.156000 2.663756 13 1 0 0.280544 -2.237301 1.953572 14 6 0 -2.750595 -0.769794 -0.580437 15 1 0 -3.039013 -1.782097 -0.828600 16 1 0 -3.560843 -0.061333 -0.687284 17 6 0 -1.809213 2.044691 0.019519 18 1 0 -2.816813 2.042338 -0.371312 19 1 0 -1.464736 3.032729 0.286229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620039 0.9798671 0.8647289 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2049980677 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000781 0.000006 0.000026 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340830549146E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058786 -0.000091825 -0.000024462 2 8 -0.000080250 0.000111509 -0.000024908 3 8 0.000022790 -0.000015131 0.000029124 4 6 0.000148547 -0.000105608 -0.000101144 5 6 0.000008661 0.000040219 -0.000109377 6 6 0.000014716 0.000026535 0.000231897 7 6 -0.000124625 0.000117384 -0.000089570 8 6 0.000141672 -0.000105542 -0.000027911 9 6 -0.000155332 0.000044856 0.000128905 10 1 0.000030466 -0.000001487 -0.000018233 11 1 -0.000043808 0.000005407 0.000005215 12 1 -0.000021324 -0.000002321 0.000011560 13 1 0.000024419 0.000000636 -0.000006578 14 6 -0.000078333 -0.000041779 0.000109918 15 1 0.000001549 0.000005331 -0.000015112 16 1 0.000002054 -0.000001942 -0.000001790 17 6 0.000040839 0.000013490 -0.000063343 18 1 0.000009044 0.000000243 -0.000021389 19 1 0.000000130 0.000000026 -0.000012804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231897 RMS 0.000071172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086567 RMS 0.000028707 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.37D-06 DEPred=-5.34D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 5.0454D-01 9.7655D-02 Trust test= 1.38D+00 RLast= 3.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00403 0.01176 0.01320 0.01452 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08048 0.08221 0.10618 0.11729 0.12418 Eigenvalues --- 0.14084 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18171 0.20772 0.21710 Eigenvalues --- 0.24998 0.25033 0.28142 0.29060 0.30017 Eigenvalues --- 0.31328 0.32306 0.32805 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37186 0.51684 0.58137 0.59161 Eigenvalues --- 0.93456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.50568795D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61518 -0.61518 Iteration 1 RMS(Cart)= 0.00703178 RMS(Int)= 0.00001514 Iteration 2 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20734 R2 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R3 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R4 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R5 2.89113 0.00008 -0.00028 0.00031 0.00003 2.89115 R6 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R7 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R8 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R9 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R10 2.84766 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R11 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R12 2.82266 0.00008 -0.00002 0.00048 0.00045 2.82311 R13 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R14 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R15 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R16 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R19 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R20 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 A1 1.94635 0.00001 -0.00068 0.00019 -0.00048 1.94587 A2 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A3 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A4 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 A5 1.85170 0.00001 0.00053 -0.00002 0.00051 1.85221 A6 1.90086 0.00002 0.00010 0.00105 0.00115 1.90201 A7 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A8 1.89470 -0.00006 -0.00066 -0.00127 -0.00193 1.89278 A9 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A10 2.00589 0.00001 0.00011 0.00022 0.00033 2.00621 A11 1.95446 0.00000 -0.00022 -0.00026 -0.00050 1.95396 A12 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A13 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A14 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A15 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A16 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A17 1.79909 0.00004 0.00074 0.00038 0.00112 1.80020 A18 1.82263 -0.00004 -0.00100 -0.00084 -0.00184 1.82079 A19 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A20 1.93885 0.00000 0.00018 0.00040 0.00057 1.93942 A21 1.98346 -0.00003 0.00003 -0.00046 -0.00042 1.98303 A22 1.97856 0.00001 0.00008 0.00024 0.00032 1.97889 A23 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18577 A26 2.00923 0.00000 0.00000 -0.00002 -0.00003 2.00919 A27 2.07891 0.00000 0.00002 0.00004 0.00006 2.07898 A28 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A31 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A32 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A33 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A34 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 D1 1.87620 -0.00005 -0.00554 -0.00290 -0.00844 1.86776 D2 -0.05952 -0.00005 -0.00475 -0.00293 -0.00768 -0.06720 D3 -1.02545 0.00003 0.00307 0.00173 0.00480 -1.02065 D4 1.00227 0.00003 0.00318 0.00200 0.00517 1.00744 D5 3.13403 0.00003 0.00263 0.00192 0.00456 3.13859 D6 -3.03069 0.00001 0.00399 0.00161 0.00561 -3.02508 D7 -1.00297 0.00001 0.00410 0.00188 0.00598 -0.99699 D8 1.12879 0.00001 0.00356 0.00180 0.00537 1.13416 D9 1.10375 0.00000 0.00321 0.00192 0.00512 1.10887 D10 -0.93270 0.00005 0.00365 0.00288 0.00653 -0.92617 D11 -3.07266 0.00003 0.00341 0.00222 0.00564 -3.06702 D12 -1.10383 0.00003 0.00331 0.00203 0.00535 -1.09848 D13 2.04033 0.00004 0.00464 0.00454 0.00918 2.04952 D14 0.93676 0.00004 0.00338 0.00262 0.00600 0.94276 D15 -2.20226 0.00005 0.00471 0.00513 0.00984 -2.19243 D16 -3.07999 0.00002 0.00290 0.00212 0.00502 -3.07497 D17 0.06417 0.00003 0.00423 0.00463 0.00886 0.07303 D18 1.09765 -0.00003 0.00105 -0.00211 -0.00107 1.09659 D19 -2.01528 0.00000 -0.00036 -0.00033 -0.00069 -2.01597 D20 -0.91115 -0.00003 0.00072 -0.00197 -0.00125 -0.91240 D21 2.25911 0.00000 -0.00068 -0.00019 -0.00087 2.25824 D22 3.11039 -0.00002 0.00130 -0.00155 -0.00025 3.11014 D23 -0.00254 0.00002 -0.00011 0.00023 0.00013 -0.00242 D24 -0.09493 -0.00002 -0.00483 -0.00279 -0.00762 -0.10254 D25 3.03922 -0.00006 -0.00331 -0.00668 -0.01000 3.02922 D26 3.04400 -0.00003 -0.00621 -0.00540 -0.01160 3.03239 D27 -0.10505 -0.00007 -0.00469 -0.00929 -0.01398 -0.11903 D28 -0.00598 -0.00002 -0.00053 -0.00225 -0.00278 -0.00876 D29 3.13576 0.00000 -0.00103 -0.00125 -0.00228 3.13348 D30 3.13855 -0.00001 0.00098 0.00062 0.00160 3.14015 D31 -0.00291 0.00001 0.00049 0.00161 0.00210 -0.00080 D32 1.14390 -0.00003 0.00238 0.00144 0.00382 1.14772 D33 -0.79921 0.00000 0.00308 0.00205 0.00513 -0.79408 D34 -3.05517 0.00000 0.00278 0.00175 0.00454 -3.05063 D35 -1.99045 0.00001 0.00091 0.00523 0.00613 -1.98431 D36 2.34963 0.00004 0.00161 0.00584 0.00745 2.35707 D37 0.09367 0.00004 0.00131 0.00554 0.00685 0.10052 D38 0.00019 0.00000 -0.00086 0.00108 0.00022 0.00041 D39 3.13377 0.00003 -0.00076 0.00264 0.00189 3.13565 D40 3.13363 -0.00004 0.00080 -0.00318 -0.00238 3.13125 D41 -0.01598 -0.00001 0.00091 -0.00162 -0.00072 -0.01670 D42 -1.04155 -0.00002 0.00058 -0.00157 -0.00098 -1.04252 D43 2.06185 0.00001 -0.00087 0.00004 -0.00082 2.06103 D44 0.88647 0.00001 0.00100 -0.00139 -0.00039 0.88609 D45 -2.29331 0.00003 -0.00045 0.00022 -0.00023 -2.29355 D46 -3.13816 -0.00001 0.00128 -0.00147 -0.00019 -3.13835 D47 -0.03476 0.00001 -0.00018 0.00014 -0.00004 -0.03480 D48 -0.00075 0.00004 -0.00252 0.00162 -0.00090 -0.00165 D49 3.10999 0.00000 -0.00101 -0.00029 -0.00130 3.10869 D50 -3.10129 0.00002 -0.00096 -0.00011 -0.00107 -3.10235 D51 0.00945 -0.00002 0.00056 -0.00203 -0.00147 0.00798 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029045 0.001800 NO RMS Displacement 0.007030 0.001200 NO Predicted change in Energy=-3.301392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.024714 0.569649 0.009689 2 8 0 -2.818692 -0.869564 -0.413315 3 8 0 -0.667288 0.314322 0.471055 4 6 0 -3.848309 -1.341657 0.486804 5 6 0 -4.943957 -0.273882 0.476475 6 6 0 -4.455407 1.028117 0.998295 7 6 0 -3.051530 0.945791 1.539578 8 6 0 -2.878490 -0.258743 2.406165 9 6 0 -3.279327 -1.428007 1.880492 10 1 0 -4.149127 -2.311774 0.043857 11 1 0 -2.704701 1.880963 2.014419 12 1 0 -2.415274 -0.136295 3.378316 13 1 0 -3.199998 -2.393990 2.356776 14 6 0 -6.181340 -0.524519 0.048936 15 1 0 -6.498172 -1.488176 -0.325888 16 1 0 -6.972212 0.213198 0.039938 17 6 0 -5.156412 2.165241 0.990754 18 1 0 -6.160241 2.243368 0.598040 19 1 0 -4.784087 3.100943 1.380402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697253 0.000000 3 O 1.456247 2.610026 0.000000 4 C 2.684442 1.446789 3.586281 0.000000 5 C 3.074315 2.379772 4.316933 1.529933 0.000000 6 C 2.663795 2.876226 3.890673 2.499204 1.485322 7 C 1.880530 2.676475 2.687956 2.641137 2.489793 8 C 2.675492 2.885506 2.993738 2.407738 2.826674 9 C 3.010745 2.405326 3.441652 1.507834 2.464602 10 H 3.580069 2.014704 4.382017 1.108070 2.229780 11 H 2.490154 3.670461 2.997898 3.745227 3.467405 12 H 3.463890 3.882897 3.422087 3.444899 3.851474 13 H 3.958947 3.184756 4.159990 2.241541 3.327428 14 C 4.298405 3.411765 5.593444 2.510473 1.332939 15 H 4.935492 3.732145 6.154944 2.775556 2.129292 16 H 4.960414 4.316196 6.320455 3.517959 2.131110 17 C 3.649100 4.079999 4.883465 3.776696 2.501788 18 H 4.500008 4.677514 5.823219 4.267295 2.798334 19 H 3.987536 4.779658 5.053732 4.627191 3.497440 6 7 8 9 10 6 C 0.000000 7 C 1.506863 0.000000 8 C 2.474828 1.493927 0.000000 9 C 2.862514 2.408948 1.343199 0.000000 10 H 3.487067 3.748816 3.377862 2.216037 0.000000 11 H 2.196548 1.104677 2.182203 3.361163 4.852682 12 H 3.344024 2.226362 1.083808 2.158376 4.342530 13 H 3.890031 3.441510 2.159881 1.079936 2.501439 14 C 2.508149 3.765572 4.066447 3.548601 2.706325 15 H 3.501155 4.613405 4.698694 3.902909 2.516553 16 H 2.813690 4.261145 4.751876 4.440562 3.787520 17 C 1.335857 2.493751 3.614971 4.150484 4.685606 18 H 2.131548 3.497754 4.505527 4.839768 5.010092 19 H 2.133223 2.769796 3.996371 4.798519 5.611330 11 12 13 14 15 11 H 0.000000 12 H 2.452206 0.000000 13 H 4.317146 2.599331 0.000000 14 C 4.662241 5.041701 4.208259 0.000000 15 H 5.587357 5.676158 4.346853 1.081439 0.000000 16 H 4.989155 5.659735 5.137583 1.081566 1.803668 17 C 2.672001 4.302483 5.145887 3.028582 4.108689 18 H 3.752096 5.236174 5.775922 2.821908 3.859050 19 H 2.492825 4.481367 5.801459 4.107200 5.187440 16 17 18 19 16 H 0.000000 17 C 2.830486 0.000000 18 H 2.256627 1.080741 0.000000 19 H 3.863134 1.079810 1.800368 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 16 0 1.368246 0.428049 -0.769384 2 8 0 0.614785 -1.074694 -1.003323 3 8 0 2.733114 0.271083 -0.286524 4 6 0 -0.399567 -1.457975 -0.045522 5 6 0 -1.525112 -0.431115 -0.184809 6 6 0 -1.072899 0.939500 0.166046 7 6 0 0.333615 0.965470 0.706119 8 6 0 0.542182 -0.114697 1.716839 9 6 0 0.173871 -1.351725 1.344961 10 1 0 -0.673422 -2.484285 -0.360977 11 1 0 0.654506 1.962443 1.057384 12 1 0 1.003291 0.142418 2.663364 13 1 0 0.281364 -2.247244 1.938891 14 6 0 -2.755562 -0.768236 -0.570903 15 1 0 -3.045499 -1.779988 -0.819513 16 1 0 -3.567078 -0.059970 -0.668806 17 6 0 -1.805926 2.046516 0.018733 18 1 0 -2.812197 2.046328 -0.375500 19 1 0 -1.459701 3.033970 0.285288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647925 0.9797882 0.8640373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2230611472 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001865 0.000014 0.000444 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868958745E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000072685 -0.000108545 -0.000098793 2 8 -0.000093238 0.000062728 0.000085668 3 8 0.000096924 0.000042402 0.000011265 4 6 0.000106339 -0.000067274 -0.000072706 5 6 -0.000047868 0.000019884 0.000009118 6 6 0.000072946 -0.000021367 0.000050342 7 6 -0.000080670 0.000007474 0.000042066 8 6 0.000022630 -0.000045658 -0.000018608 9 6 -0.000026778 0.000051218 0.000019178 10 1 0.000032562 0.000015465 -0.000003918 11 1 -0.000027489 -0.000014885 0.000029918 12 1 -0.000007528 0.000004001 -0.000006575 13 1 -0.000011195 0.000002857 0.000000519 14 6 0.000011492 0.000009013 0.000039335 15 1 0.000007138 0.000009863 -0.000015405 16 1 -0.000002638 0.000002059 0.000008740 17 6 0.000052874 0.000048263 -0.000131978 18 1 -0.000013725 -0.000007771 0.000019291 19 1 -0.000019091 -0.000009727 0.000032542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131978 RMS 0.000048783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100687 RMS 0.000025270 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.84D-06 DEPred=-3.30D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1582D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00295 0.01176 0.01321 0.01559 0.01789 Eigenvalues --- 0.02026 0.02097 0.02938 0.02970 0.03000 Eigenvalues --- 0.03054 0.04936 0.05118 0.05434 0.07320 Eigenvalues --- 0.08084 0.08217 0.10615 0.11805 0.12530 Eigenvalues --- 0.14171 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18128 0.20764 0.21836 Eigenvalues --- 0.25001 0.25069 0.28118 0.29083 0.30081 Eigenvalues --- 0.31336 0.32307 0.32811 0.33168 0.34399 Eigenvalues --- 0.35540 0.35803 0.35820 0.35904 0.36000 Eigenvalues --- 0.36014 0.37385 0.51666 0.58147 0.59162 Eigenvalues --- 0.93680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.94393763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19850 -0.20470 0.00620 Iteration 1 RMS(Cart)= 0.00275396 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 R2 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R3 3.55369 0.00007 -0.00002 0.00015 0.00014 3.55382 R4 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R5 2.89115 0.00003 0.00001 0.00012 0.00013 2.89129 R6 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R7 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R8 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R9 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R10 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R11 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R12 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R13 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R14 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R15 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R16 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R20 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 A1 1.94587 0.00004 -0.00009 0.00060 0.00052 1.94639 A2 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A3 1.86116 0.00002 -0.00006 0.00019 0.00012 1.86128 A4 2.04266 0.00004 0.00010 0.00032 0.00042 2.04309 A5 1.85221 -0.00003 0.00010 0.00008 0.00017 1.85238 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A7 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A8 1.89278 -0.00002 -0.00038 -0.00044 -0.00082 1.89196 A9 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A10 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A11 1.95396 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A12 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A13 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19299 A14 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A15 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A16 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A17 1.80020 -0.00004 0.00021 -0.00065 -0.00043 1.79977 A18 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A19 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A20 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A21 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A22 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A23 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.18577 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A26 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A27 2.07898 -0.00001 0.00001 -0.00001 0.00000 2.07898 A28 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A31 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A32 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A33 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A34 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 D1 1.86776 0.00002 -0.00162 -0.00016 -0.00178 1.86598 D2 -0.06720 -0.00001 -0.00148 -0.00045 -0.00192 -0.06912 D3 -1.02065 -0.00002 0.00092 -0.00011 0.00081 -1.01984 D4 1.00744 -0.00001 0.00099 0.00006 0.00105 1.00849 D5 3.13859 0.00001 0.00088 0.00015 0.00103 3.13961 D6 -3.02508 -0.00006 0.00107 -0.00074 0.00034 -3.02474 D7 -0.99699 -0.00004 0.00115 -0.00057 0.00058 -0.99641 D8 1.13416 -0.00003 0.00103 -0.00048 0.00055 1.13471 D9 1.10887 0.00000 0.00098 0.00008 0.00107 1.10994 D10 -0.92617 0.00003 0.00126 0.00049 0.00175 -0.92442 D11 -3.06702 0.00001 0.00108 0.00037 0.00146 -3.06556 D12 -1.09848 0.00000 0.00103 0.00162 0.00265 -1.09583 D13 2.04952 -0.00001 0.00178 0.00150 0.00327 2.05279 D14 0.94276 0.00001 0.00116 0.00161 0.00276 0.94552 D15 -2.19243 0.00000 0.00191 0.00148 0.00339 -2.18904 D16 -3.07497 0.00001 0.00097 0.00156 0.00253 -3.07244 D17 0.07303 0.00001 0.00172 0.00144 0.00316 0.07619 D18 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09622 D19 -2.01597 -0.00002 -0.00013 -0.00065 -0.00078 -2.01675 D20 -0.91240 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D21 2.25824 0.00001 -0.00017 -0.00058 -0.00074 2.25749 D22 3.11014 -0.00001 -0.00006 -0.00012 -0.00019 3.10995 D23 -0.00242 -0.00001 0.00003 -0.00063 -0.00061 -0.00302 D24 -0.10254 -0.00002 -0.00146 -0.00232 -0.00378 -0.10632 D25 3.02922 -0.00003 -0.00195 -0.00291 -0.00486 3.02436 D26 3.03239 -0.00002 -0.00224 -0.00219 -0.00443 3.02796 D27 -0.11903 -0.00002 -0.00273 -0.00278 -0.00551 -0.12453 D28 -0.00876 -0.00001 -0.00055 -0.00045 -0.00100 -0.00975 D29 3.13348 0.00000 -0.00044 -0.00027 -0.00071 3.13276 D30 3.14015 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D31 -0.00080 -0.00001 0.00041 -0.00041 0.00000 -0.00080 D32 1.14772 0.00002 0.00073 0.00173 0.00246 1.15018 D33 -0.79408 0.00002 0.00099 0.00181 0.00280 -0.79128 D34 -3.05063 0.00002 0.00087 0.00170 0.00257 -3.04807 D35 -1.98431 0.00002 0.00121 0.00230 0.00351 -1.98080 D36 2.35707 0.00002 0.00146 0.00239 0.00385 2.36092 D37 0.10052 0.00002 0.00135 0.00227 0.00362 0.10414 D38 0.00041 0.00002 0.00005 0.00121 0.00126 0.00168 D39 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D40 3.13125 0.00002 -0.00048 0.00056 0.00008 3.13133 D41 -0.01670 -0.00004 -0.00015 -0.00164 -0.00179 -0.01849 D42 -1.04252 0.00002 -0.00020 0.00027 0.00007 -1.04245 D43 2.06103 0.00002 -0.00015 0.00032 0.00017 2.06119 D44 0.88609 -0.00001 -0.00009 -0.00028 -0.00037 0.88572 D45 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29382 D46 -3.13835 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D47 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D48 -0.00165 0.00001 -0.00015 -0.00030 -0.00045 -0.00210 D49 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D50 -3.10235 0.00001 -0.00020 -0.00035 -0.00055 -3.10290 D51 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011691 0.001800 NO RMS Displacement 0.002754 0.001200 NO Predicted change in Energy=-5.929255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.023883 0.571164 0.011398 2 8 0 -2.818520 -0.866767 -0.414234 3 8 0 -0.666865 0.314922 0.473595 4 6 0 -3.847644 -1.341030 0.485131 5 6 0 -4.944116 -0.273982 0.477036 6 6 0 -4.455190 1.028280 0.997816 7 6 0 -3.052143 0.945580 1.540829 8 6 0 -2.879289 -0.259951 2.406156 9 6 0 -3.279177 -1.428782 1.878895 10 1 0 -4.147554 -2.310678 0.040646 11 1 0 -2.706237 1.880312 2.017164 12 1 0 -2.416980 -0.138376 3.378831 13 1 0 -3.199806 -2.395261 2.354145 14 6 0 -6.182418 -0.525437 0.052803 15 1 0 -6.499479 -1.489162 -0.321614 16 1 0 -6.973833 0.211716 0.046125 17 6 0 -5.155001 2.166127 0.986894 18 1 0 -6.158325 2.244324 0.592889 19 1 0 -4.782820 3.101985 1.376282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697132 0.000000 3 O 1.456291 2.610411 0.000000 4 C 2.684588 1.446679 3.586038 0.000000 5 C 3.075525 2.379899 4.317603 1.530003 0.000000 6 C 2.663312 2.874678 3.890384 2.499118 1.485310 7 C 1.880603 2.676089 2.688172 2.641194 2.489689 8 C 2.675320 2.885570 2.993341 2.407651 2.825812 9 C 3.010497 2.405516 3.440864 1.507792 2.463899 10 H 3.579923 2.014480 4.381372 1.108030 2.230041 11 H 2.490497 3.670252 2.998682 3.745262 3.467143 12 H 3.463752 3.883185 3.421809 3.444804 3.850353 13 H 3.958654 3.185215 4.159009 2.241498 3.326557 14 C 4.300891 3.413274 5.595051 2.510631 1.332889 15 H 4.938300 3.734357 6.156823 2.775790 2.129239 16 H 4.963105 4.317601 6.322280 3.518068 2.131041 17 C 3.646834 4.076855 4.881987 3.776387 2.501711 18 H 4.497912 4.674129 5.821766 4.266805 2.798141 19 H 3.984933 4.776548 5.052093 4.626995 3.497400 6 7 8 9 10 6 C 0.000000 7 C 1.506733 0.000000 8 C 2.475162 1.493979 0.000000 9 C 2.862946 2.409030 1.343160 0.000000 10 H 3.487041 3.748825 3.377812 2.216073 0.000000 11 H 2.196330 1.104659 2.182198 3.361173 4.852672 12 H 3.344341 2.226351 1.083793 2.158318 4.342495 13 H 3.890534 3.441584 2.159858 1.079928 2.501531 14 C 2.508068 3.765200 4.064408 3.546753 2.707010 15 H 3.501076 4.613111 4.696538 3.900799 2.517474 16 H 2.813549 4.260558 4.749475 4.438554 3.788186 17 C 1.335871 2.493711 3.616494 4.151837 4.685309 18 H 2.131525 3.497671 4.506819 4.840973 5.009613 19 H 2.133267 2.769910 3.998336 4.800147 5.611097 11 12 13 14 15 11 H 0.000000 12 H 2.452123 0.000000 13 H 4.317140 2.599294 0.000000 14 C 4.661564 5.038928 4.205757 0.000000 15 H 5.586764 5.673157 4.343794 1.081426 0.000000 16 H 4.988145 5.656360 5.134838 1.081562 1.803671 17 C 2.672001 4.304516 5.147662 3.028635 4.108644 18 H 3.752063 5.237977 5.777596 2.822030 3.858967 19 H 2.493073 4.484121 5.803608 4.107147 5.187331 16 17 18 19 16 H 0.000000 17 C 2.830711 0.000000 18 H 2.257322 1.080747 0.000000 19 H 3.863096 1.079801 1.800361 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 16 0 1.369075 0.429855 -0.767467 2 8 0 0.613636 -1.070829 -1.007289 3 8 0 2.733525 0.269905 -0.284274 4 6 0 -0.400293 -1.457593 -0.050607 5 6 0 -1.525822 -0.429976 -0.185131 6 6 0 -1.072050 0.939643 0.167548 7 6 0 0.333773 0.963107 0.709170 8 6 0 0.541488 -0.120577 1.716373 9 6 0 0.173024 -1.356231 1.340245 10 1 0 -0.674160 -2.482691 -0.369828 11 1 0 0.654642 1.958774 1.064081 12 1 0 1.002108 0.133277 2.663998 13 1 0 0.279950 -2.253747 1.931241 14 6 0 -2.757511 -0.765674 -0.568331 15 1 0 -3.048553 -1.776667 -0.818669 16 1 0 -3.568989 -0.056818 -0.662162 17 6 0 -1.803029 2.047908 0.019334 18 1 0 -2.808876 2.049325 -0.375995 19 1 0 -1.456091 3.034615 0.287691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654397 0.9798867 0.8638724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2297348110 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001230 0.000029 0.000340 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876734786E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032050 -0.000074268 -0.000087640 2 8 -0.000026193 0.000045478 0.000053499 3 8 0.000032910 0.000039172 0.000000211 4 6 0.000036032 -0.000029557 -0.000053382 5 6 -0.000004430 -0.000001975 -0.000024555 6 6 0.000023512 0.000002541 0.000012363 7 6 -0.000007781 -0.000019111 0.000078543 8 6 0.000019756 0.000026741 -0.000003178 9 6 -0.000016712 -0.000001093 0.000029498 10 1 0.000003806 0.000008511 -0.000004536 11 1 -0.000004666 -0.000012983 0.000024579 12 1 0.000005786 0.000005037 -0.000001376 13 1 -0.000003878 -0.000003213 0.000004640 14 6 -0.000018171 -0.000001641 -0.000006332 15 1 -0.000000966 0.000001288 -0.000004143 16 1 -0.000008517 0.000001535 0.000009079 17 6 -0.000003889 0.000009271 0.000002384 18 1 0.000003509 0.000003717 -0.000019008 19 1 0.000001940 0.000000549 -0.000010646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087640 RMS 0.000026441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057308 RMS 0.000016241 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.78D-07 DEPred=-5.93D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01472 0.01772 Eigenvalues --- 0.01989 0.02113 0.02929 0.02961 0.03000 Eigenvalues --- 0.03461 0.04938 0.05122 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11777 0.12530 Eigenvalues --- 0.14167 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17968 0.21012 0.21551 Eigenvalues --- 0.24945 0.25040 0.28063 0.29032 0.30748 Eigenvalues --- 0.31250 0.32017 0.32809 0.33168 0.34242 Eigenvalues --- 0.35546 0.35805 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51980 0.58138 0.59481 Eigenvalues --- 0.93450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.10549938D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45311 -0.32583 -0.32063 0.19335 Iteration 1 RMS(Cart)= 0.00199781 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20711 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R2 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R3 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R4 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R5 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R6 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R7 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R8 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R9 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R10 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R11 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R12 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R13 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R14 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R15 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R16 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R20 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 A1 1.94639 0.00003 0.00038 0.00032 0.00070 1.94709 A2 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A3 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A4 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 A5 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A6 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A7 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A8 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A9 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A10 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A11 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A12 2.13637 0.00002 0.00011 0.00006 0.00016 2.13654 A13 2.19299 0.00000 -0.00004 0.00002 -0.00002 2.19297 A14 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A15 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A16 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A17 1.79977 -0.00004 -0.00029 -0.00053 -0.00082 1.79895 A18 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A19 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A20 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A21 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A22 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A23 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A26 2.00917 0.00000 -0.00001 -0.00001 -0.00002 2.00915 A27 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A28 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A31 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A33 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 D1 1.86598 0.00001 -0.00014 0.00021 0.00007 1.86605 D2 -0.06912 0.00001 -0.00035 0.00024 -0.00011 -0.06923 D3 -1.01984 -0.00002 0.00002 -0.00033 -0.00032 -1.02016 D4 1.00849 -0.00001 0.00014 -0.00021 -0.00007 1.00842 D5 3.13961 0.00000 0.00022 -0.00029 -0.00008 3.13954 D6 -3.02474 -0.00004 -0.00039 -0.00062 -0.00101 -3.02575 D7 -0.99641 -0.00003 -0.00027 -0.00050 -0.00076 -0.99717 D8 1.13471 -0.00002 -0.00019 -0.00058 -0.00077 1.13394 D9 1.10994 0.00001 0.00013 -0.00019 -0.00006 1.10988 D10 -0.92442 0.00001 0.00048 -0.00014 0.00033 -0.92409 D11 -3.06556 0.00000 0.00030 -0.00019 0.00011 -3.06545 D12 -1.09583 -0.00001 0.00084 0.00069 0.00153 -1.09430 D13 2.05279 -0.00001 0.00119 0.00085 0.00204 2.05483 D14 0.94552 -0.00001 0.00095 0.00059 0.00155 0.94707 D15 -2.18904 -0.00001 0.00131 0.00075 0.00206 -2.18699 D16 -3.07244 0.00000 0.00087 0.00060 0.00148 -3.07096 D17 0.07619 0.00000 0.00123 0.00076 0.00199 0.07818 D18 1.09622 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D19 -2.01675 -0.00001 -0.00033 -0.00019 -0.00052 -2.01727 D20 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D21 2.25749 0.00000 -0.00023 -0.00022 -0.00046 2.25703 D22 3.10995 -0.00001 -0.00053 0.00013 -0.00039 3.10956 D23 -0.00302 0.00000 -0.00023 -0.00016 -0.00039 -0.00341 D24 -0.10632 -0.00001 -0.00116 -0.00102 -0.00219 -0.10851 D25 3.02436 -0.00002 -0.00243 -0.00124 -0.00368 3.02069 D26 3.02796 -0.00001 -0.00153 -0.00118 -0.00272 3.02525 D27 -0.12453 -0.00002 -0.00280 -0.00141 -0.00421 -0.12874 D28 -0.00975 0.00000 -0.00064 0.00003 -0.00061 -0.01036 D29 3.13276 -0.00001 -0.00029 -0.00059 -0.00088 3.13188 D30 3.13986 0.00000 -0.00023 0.00021 -0.00003 3.13984 D31 -0.00080 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D32 1.15018 0.00001 0.00085 0.00087 0.00173 1.15191 D33 -0.79128 0.00000 0.00095 0.00084 0.00180 -0.78949 D34 -3.04807 0.00000 0.00087 0.00077 0.00164 -3.04643 D35 -1.98080 0.00002 0.00209 0.00109 0.00318 -1.97762 D36 2.36092 0.00001 0.00219 0.00106 0.00325 2.36417 D37 0.10414 0.00001 0.00210 0.00099 0.00309 0.10723 D38 0.00168 -0.00001 0.00087 -0.00057 0.00030 0.00197 D39 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D40 3.13133 -0.00002 -0.00052 -0.00081 -0.00133 3.13000 D41 -0.01849 0.00000 -0.00119 0.00036 -0.00082 -0.01931 D42 -1.04245 0.00002 -0.00028 0.00025 -0.00003 -1.04248 D43 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D44 0.88572 -0.00002 -0.00053 -0.00018 -0.00071 0.88501 D45 -2.29382 -0.00001 -0.00001 -0.00053 -0.00054 -2.29436 D46 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D47 -0.03488 -0.00001 0.00001 -0.00024 -0.00023 -0.03511 D48 -0.00210 0.00001 0.00047 -0.00024 0.00023 -0.00187 D49 3.10869 0.00000 0.00015 0.00007 0.00023 3.10891 D50 -3.10290 0.00001 -0.00008 0.00014 0.00005 -3.10285 D51 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008532 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-2.865110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.024080 0.572554 0.012310 2 8 0 -2.818427 -0.865056 -0.414447 3 8 0 -0.666737 0.317186 0.474111 4 6 0 -3.847329 -1.340773 0.484263 5 6 0 -4.944305 -0.274143 0.477509 6 6 0 -4.455155 1.028198 0.998007 7 6 0 -3.052601 0.945172 1.542198 8 6 0 -2.879619 -0.261094 2.406416 9 6 0 -3.279229 -1.429565 1.878148 10 1 0 -4.146686 -2.310045 0.038662 11 1 0 -2.707207 1.879451 2.019767 12 1 0 -2.417551 -0.140195 3.379287 13 1 0 -3.199880 -2.396411 2.352666 14 6 0 -6.183161 -0.526003 0.055147 15 1 0 -6.500388 -1.489715 -0.319147 16 1 0 -6.974983 0.210740 0.050251 17 6 0 -5.153942 2.166667 0.984376 18 1 0 -6.156462 2.245227 0.588374 19 1 0 -4.781537 3.102788 1.372889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697006 0.000000 3 O 1.456315 2.610939 0.000000 4 C 2.684734 1.446591 3.586795 0.000000 5 C 3.075877 2.379941 4.318249 1.530066 0.000000 6 C 2.662581 2.873728 3.890003 2.499081 1.485355 7 C 1.880760 2.675859 2.688406 2.641280 2.489746 8 C 2.675568 2.885444 2.994171 2.407663 2.825558 9 C 3.010852 2.405618 3.442030 1.507825 2.463588 10 H 3.579878 2.014342 4.382009 1.108000 2.230174 11 H 2.490890 3.670162 2.998874 3.745330 3.467151 12 H 3.464011 3.883110 3.422660 3.444825 3.850032 13 H 3.959107 3.185510 4.160456 2.241538 3.326146 14 C 4.301932 3.414222 5.596199 2.510798 1.332887 15 H 4.939651 3.735788 6.158379 2.776035 2.129241 16 H 4.964252 4.318592 6.323366 3.518207 2.131037 17 C 3.644468 4.074638 4.880160 3.776173 2.501683 18 H 4.495138 4.671401 5.819577 4.266419 2.798007 19 H 3.982064 4.774113 5.049650 4.626839 3.497409 6 7 8 9 10 6 C 0.000000 7 C 1.506717 0.000000 8 C 2.475521 1.493946 0.000000 9 C 2.863223 2.409066 1.343160 0.000000 10 H 3.487028 3.748877 3.377857 2.216176 0.000000 11 H 2.196349 1.104648 2.182008 3.361079 4.852706 12 H 3.344767 2.226254 1.083790 2.158329 4.342572 13 H 3.890856 3.441617 2.159869 1.079933 2.501703 14 C 2.508093 3.765114 4.063501 3.545784 2.707455 15 H 3.501108 4.613080 4.695548 3.899691 2.518111 16 H 2.813541 4.260326 4.748279 4.437388 3.788635 17 C 1.335889 2.493762 3.617840 4.152862 4.685071 18 H 2.131526 3.497696 4.508284 4.842116 5.009180 19 H 2.133304 2.770053 4.000147 4.801504 5.610879 11 12 13 14 15 11 H 0.000000 12 H 2.451768 0.000000 13 H 4.317007 2.599327 0.000000 14 C 4.661352 5.037716 4.204401 0.000000 15 H 5.586593 5.671788 4.342123 1.081420 0.000000 16 H 4.987736 5.654718 5.133201 1.081571 1.803675 17 C 2.672272 4.306396 5.149005 3.028734 4.108676 18 H 3.752338 5.240123 5.779179 2.822190 3.858973 19 H 2.493562 4.486759 5.805411 4.107203 5.187342 16 17 18 19 16 H 0.000000 17 C 2.830977 0.000000 18 H 2.258028 1.080757 0.000000 19 H 3.863227 1.079792 1.800359 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 16 0 1.369283 0.431117 -0.766064 2 8 0 0.612679 -1.068172 -1.010015 3 8 0 2.733892 0.269724 -0.283728 4 6 0 -0.401337 -1.457389 -0.054553 5 6 0 -1.526374 -0.428692 -0.185613 6 6 0 -1.071060 0.939835 0.169495 7 6 0 0.334317 0.960680 0.712336 8 6 0 0.541163 -0.126071 1.716359 9 6 0 0.171772 -1.360377 1.336731 10 1 0 -0.675653 -2.481333 -0.376968 11 1 0 0.655652 1.955017 1.070506 12 1 0 1.001827 0.124797 2.664754 13 1 0 0.277839 -2.259626 1.925252 14 6 0 -2.758934 -0.762631 -0.567539 15 1 0 -3.051116 -1.772820 -0.819764 16 1 0 -3.570126 -0.053012 -0.658114 17 6 0 -1.799979 2.049407 0.020741 18 1 0 -2.805043 2.052714 -0.376588 19 1 0 -1.451874 3.035404 0.290155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654112 0.9799943 0.8638251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281125656 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001109 0.000000 0.000368 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880401195E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010119 -0.000033837 -0.000033745 2 8 0.000028655 0.000016735 0.000012299 3 8 -0.000027700 0.000019135 -0.000007870 4 6 -0.000018048 0.000017309 0.000000370 5 6 0.000002350 -0.000010128 0.000000164 6 6 0.000006787 0.000014537 -0.000030645 7 6 -0.000003310 -0.000021924 0.000067032 8 6 -0.000005529 0.000032037 -0.000014024 9 6 0.000007198 -0.000015418 0.000002971 10 1 -0.000007655 0.000001103 -0.000000899 11 1 0.000000770 -0.000004747 0.000003683 12 1 0.000008470 -0.000001931 0.000002388 13 1 -0.000001943 0.000000589 0.000000812 14 6 -0.000007112 -0.000005194 0.000007211 15 1 0.000000213 0.000000702 -0.000004876 16 1 -0.000001337 0.000002128 -0.000002743 17 6 0.000009225 -0.000007722 -0.000007797 18 1 -0.000000462 -0.000000803 0.000001353 19 1 -0.000000690 -0.000002569 0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067032 RMS 0.000015608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031669 RMS 0.000007727 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.67D-07 DEPred=-2.87D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02137 0.02919 0.02959 0.03009 Eigenvalues --- 0.03574 0.04943 0.05122 0.05359 0.06863 Eigenvalues --- 0.08007 0.08243 0.10672 0.11616 0.12300 Eigenvalues --- 0.14085 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17898 0.20804 0.21302 Eigenvalues --- 0.24961 0.25044 0.28105 0.28823 0.30710 Eigenvalues --- 0.31334 0.32045 0.32816 0.33168 0.34136 Eigenvalues --- 0.35552 0.35800 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51965 0.58227 0.59416 Eigenvalues --- 0.94180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.81653973D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28244 -0.24960 -0.13465 0.11762 -0.01580 Iteration 1 RMS(Cart)= 0.00036256 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R2 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R3 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R4 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R5 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R6 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R7 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R8 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R9 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R10 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R11 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R12 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R13 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R14 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R15 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R16 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R20 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 A1 1.94709 0.00001 0.00025 0.00001 0.00026 1.94734 A2 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A3 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A4 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A5 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A6 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A7 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A8 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A9 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A10 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A11 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A12 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A13 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A14 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A15 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A16 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A17 1.79895 -0.00002 -0.00034 -0.00013 -0.00047 1.79848 A18 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A19 1.92650 0.00000 0.00008 -0.00002 0.00007 1.92657 A20 1.94036 0.00001 0.00009 0.00011 0.00020 1.94057 A21 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A22 1.97862 0.00000 -0.00009 0.00002 -0.00007 1.97855 A23 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A26 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A27 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A28 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A31 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A32 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A33 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A34 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 D1 1.86605 0.00000 0.00068 0.00011 0.00079 1.86684 D2 -0.06923 0.00001 0.00057 0.00021 0.00077 -0.06846 D3 -1.02016 -0.00001 -0.00047 -0.00016 -0.00063 -1.02079 D4 1.00842 0.00000 -0.00043 -0.00009 -0.00052 1.00789 D5 3.13954 0.00000 -0.00038 -0.00008 -0.00046 3.13907 D6 -3.02575 -0.00001 -0.00074 -0.00015 -0.00089 -3.02664 D7 -0.99717 -0.00001 -0.00070 -0.00009 -0.00079 -0.99796 D8 1.13394 -0.00001 -0.00065 -0.00007 -0.00072 1.13322 D9 1.10988 0.00000 -0.00042 -0.00015 -0.00057 1.10930 D10 -0.92409 -0.00001 -0.00042 -0.00019 -0.00061 -0.92470 D11 -3.06545 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D12 -1.09430 0.00000 0.00006 0.00012 0.00018 -1.09412 D13 2.05483 0.00000 -0.00013 0.00029 0.00015 2.05498 D14 0.94707 0.00000 0.00000 0.00013 0.00013 0.94720 D15 -2.18699 0.00000 -0.00019 0.00029 0.00010 -2.18688 D16 -3.07096 0.00000 0.00006 0.00007 0.00013 -3.07082 D17 0.07818 0.00000 -0.00013 0.00023 0.00010 0.07828 D18 1.09570 0.00000 -0.00002 -0.00003 -0.00005 1.09565 D19 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D20 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D21 2.25703 0.00000 -0.00008 0.00007 -0.00002 2.25702 D22 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D23 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D24 -0.10851 -0.00001 -0.00009 -0.00019 -0.00028 -0.10879 D25 3.02069 0.00000 -0.00027 -0.00008 -0.00035 3.02034 D26 3.02525 -0.00001 0.00011 -0.00035 -0.00024 3.02500 D27 -0.12874 0.00000 -0.00007 -0.00025 -0.00032 -0.12906 D28 -0.01036 0.00000 0.00006 -0.00025 -0.00018 -0.01055 D29 3.13188 0.00000 -0.00007 0.00010 0.00004 3.13192 D30 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D31 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D32 1.15191 0.00001 0.00024 0.00018 0.00042 1.15232 D33 -0.78949 0.00001 0.00016 0.00021 0.00037 -0.78912 D34 -3.04643 0.00000 0.00016 0.00008 0.00023 -3.04620 D35 -1.97762 0.00001 0.00041 0.00008 0.00049 -1.97713 D36 2.36417 0.00000 0.00033 0.00011 0.00044 2.36461 D37 0.10723 0.00000 0.00033 -0.00002 0.00030 0.10753 D38 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00203 D39 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D40 3.13000 0.00000 -0.00011 0.00009 -0.00002 3.12997 D41 -0.01931 0.00000 -0.00019 -0.00003 -0.00023 -0.01954 D42 -1.04248 0.00000 0.00011 -0.00009 0.00002 -1.04247 D43 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D44 0.88501 -0.00001 -0.00015 -0.00020 -0.00035 0.88466 D45 -2.29436 -0.00001 -0.00015 -0.00024 -0.00039 -2.29475 D46 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D47 -0.03511 0.00000 -0.00007 -0.00012 -0.00018 -0.03529 D48 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D49 3.10891 0.00000 0.00017 -0.00004 0.00013 3.10904 D50 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D51 0.00793 0.00000 0.00017 -0.00001 0.00016 0.00809 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-4.584073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.024486 0.572789 0.012198 2 8 0 -2.818328 -0.865148 -0.414188 3 8 0 -0.666816 0.318419 0.473524 4 6 0 -3.847384 -1.340844 0.484370 5 6 0 -4.944337 -0.274202 0.477602 6 6 0 -4.455105 1.028144 0.998032 7 6 0 -3.052671 0.945004 1.542520 8 6 0 -2.879599 -0.261325 2.406546 9 6 0 -3.279328 -1.429757 1.878268 10 1 0 -4.146791 -2.310063 0.038690 11 1 0 -2.707276 1.879192 2.020254 12 1 0 -2.417325 -0.140534 3.379343 13 1 0 -3.200026 -2.396632 2.352738 14 6 0 -6.183219 -0.526016 0.055264 15 1 0 -6.500458 -1.489674 -0.319163 16 1 0 -6.975004 0.210775 0.050339 17 6 0 -5.153703 2.166709 0.984033 18 1 0 -6.156124 2.245351 0.587794 19 1 0 -4.781299 3.102796 1.372621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696954 0.000000 3 O 1.456295 2.611105 0.000000 4 C 2.684752 1.446599 3.587379 0.000000 5 C 3.075634 2.380004 4.318380 1.530058 0.000000 6 C 2.662165 2.873666 3.889723 2.499055 1.485362 7 C 1.880849 2.675868 2.688431 2.641278 2.489762 8 C 2.675792 2.885289 2.994843 2.407640 2.825621 9 C 3.011152 2.405548 3.443058 1.507828 2.463621 10 H 3.579904 2.014371 4.382719 1.107998 2.230124 11 H 2.491020 3.670183 2.998644 3.745320 3.467179 12 H 3.464220 3.882879 3.423260 3.444805 3.850164 13 H 3.959479 3.185438 4.161742 2.241552 3.326178 14 C 4.301661 3.414365 5.596313 2.510817 1.332895 15 H 4.939421 3.735927 6.158648 2.776080 2.129253 16 H 4.963883 4.318721 6.323283 3.518225 2.131047 17 C 3.643768 4.074452 4.879442 3.776117 2.501670 18 H 4.494353 4.671194 5.818817 4.266354 2.797985 19 H 3.981420 4.773942 5.048773 4.626784 3.497393 6 7 8 9 10 6 C 0.000000 7 C 1.506719 0.000000 8 C 2.475653 1.493895 0.000000 9 C 2.863310 2.409064 1.343166 0.000000 10 H 3.486978 3.748875 3.377846 2.216185 0.000000 11 H 2.196390 1.104643 2.181909 3.361034 4.852696 12 H 3.344996 2.226202 1.083800 2.158326 4.342565 13 H 3.890956 3.441612 2.159885 1.079933 2.501734 14 C 2.508108 3.765125 4.063557 3.545797 2.707423 15 H 3.501126 4.613108 4.695631 3.899740 2.518104 16 H 2.813557 4.260328 4.748360 4.437419 3.788607 17 C 1.335877 2.493754 3.618071 4.153012 4.684980 18 H 2.131515 3.497689 4.508536 4.842283 5.009065 19 H 2.133285 2.770035 4.000347 4.801629 5.610795 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 H 4.316945 2.599330 0.000000 14 C 4.661373 5.037863 4.204406 0.000000 15 H 5.586624 5.671958 4.342174 1.081421 0.000000 16 H 4.987753 5.654920 5.133231 1.081577 1.803677 17 C 2.672345 4.306814 5.149202 3.028743 4.108674 18 H 3.752409 5.240593 5.779407 2.822198 3.858957 19 H 2.493634 4.487148 5.805580 4.107200 5.187333 16 17 18 19 16 H 0.000000 17 C 2.831007 0.000000 18 H 2.258080 1.080758 0.000000 19 H 3.863232 1.079790 1.800364 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 16 0 1.369111 0.431233 -0.765878 2 8 0 0.612608 -1.067984 -1.010220 3 8 0 2.733944 0.270150 -0.284134 4 6 0 -0.401732 -1.457390 -0.055168 5 6 0 -1.526445 -0.428295 -0.185799 6 6 0 -1.070680 0.939923 0.169952 7 6 0 0.334553 0.960015 0.713200 8 6 0 0.541117 -0.127379 1.716508 9 6 0 0.171277 -1.361357 1.336228 10 1 0 -0.676373 -2.481053 -0.378195 11 1 0 0.656153 1.954011 1.072061 12 1 0 1.002004 0.122773 2.664997 13 1 0 0.277005 -2.260965 1.924261 14 6 0 -2.759104 -0.761645 -0.567949 15 1 0 -3.051573 -1.771587 -0.820835 16 1 0 -3.570051 -0.051704 -0.658254 17 6 0 -1.799088 2.049832 0.021330 18 1 0 -2.804030 2.053680 -0.376305 19 1 0 -1.450717 3.035571 0.291336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651815 0.9800491 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264837542 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000001 0.000103 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980765E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019298 -0.000014770 -0.000003520 2 8 0.000016948 0.000002061 -0.000001018 3 8 -0.000022634 0.000004412 -0.000007182 4 6 -0.000018848 0.000011425 0.000011763 5 6 0.000001494 -0.000003710 -0.000004721 6 6 -0.000000432 -0.000004689 -0.000005932 7 6 -0.000003597 -0.000006469 0.000028085 8 6 -0.000005713 0.000017605 -0.000012653 9 6 0.000010199 -0.000009758 -0.000004556 10 1 -0.000001450 -0.000000641 -0.000002657 11 1 0.000000459 -0.000000552 -0.000002528 12 1 0.000003217 -0.000002468 0.000002367 13 1 -0.000000706 0.000002413 -0.000000759 14 6 0.000006174 0.000001873 -0.000003684 15 1 -0.000000790 -0.000000888 0.000003297 16 1 0.000000261 -0.000000736 0.000001824 17 6 -0.000006205 0.000001818 0.000004972 18 1 0.000000918 0.000001176 -0.000002365 19 1 0.000001405 0.000001898 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028085 RMS 0.000008337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024147 RMS 0.000003814 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.80D-08 DEPred=-4.58D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.76D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03794 0.04963 0.05106 0.05403 0.06866 Eigenvalues --- 0.07887 0.08239 0.10568 0.11799 0.12307 Eigenvalues --- 0.14191 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20502 0.21314 Eigenvalues --- 0.24975 0.25051 0.28109 0.28679 0.30396 Eigenvalues --- 0.31433 0.32154 0.32816 0.33167 0.33891 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37447 0.51873 0.58410 0.59620 Eigenvalues --- 0.93824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.00483955D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11348 -0.08229 -0.07323 0.04128 0.00076 Iteration 1 RMS(Cart)= 0.00006754 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R2 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R3 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R4 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R5 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R6 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R7 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R8 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R9 2.51881 -0.00001 0.00001 -0.00002 -0.00001 2.51880 R10 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R11 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R12 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R13 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R14 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R15 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R16 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R20 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 A1 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A2 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A3 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A4 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A5 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A8 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A9 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A10 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A11 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A12 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A13 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A14 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A15 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A16 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A17 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A18 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A19 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A20 1.94057 0.00000 0.00002 0.00003 0.00005 1.94061 A21 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A22 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A23 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A26 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A27 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A28 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A33 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 1.86684 0.00000 0.00017 0.00004 0.00021 1.86705 D2 -0.06846 0.00000 0.00017 0.00003 0.00020 -0.06827 D3 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D4 1.00789 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D5 3.13907 0.00000 -0.00010 0.00000 -0.00010 3.13897 D6 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D7 -0.99796 0.00000 -0.00014 -0.00002 -0.00016 -0.99812 D8 1.13322 0.00000 -0.00013 -0.00001 -0.00014 1.13308 D9 1.10930 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D10 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D11 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D12 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D13 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D14 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D15 -2.18688 0.00000 -0.00007 0.00008 0.00000 -2.18688 D16 -3.07082 0.00000 -0.00005 0.00003 -0.00001 -3.07084 D17 0.07828 0.00000 -0.00007 0.00012 0.00005 0.07833 D18 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D19 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D20 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D21 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D22 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D23 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D24 -0.10879 0.00000 0.00006 -0.00005 0.00001 -0.10877 D25 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D26 3.02500 0.00000 0.00008 -0.00014 -0.00005 3.02495 D27 -0.12906 0.00000 0.00008 -0.00015 -0.00007 -0.12913 D28 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D29 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D30 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13973 D31 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D32 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D33 -0.78912 0.00000 -0.00002 0.00006 0.00004 -0.78908 D34 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D35 -1.97713 0.00000 0.00000 0.00003 0.00004 -1.97710 D36 2.36461 0.00000 -0.00002 0.00008 0.00006 2.36467 D37 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D38 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D39 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D40 3.12997 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D41 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D42 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D43 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D44 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D45 -2.29475 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D46 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D47 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D48 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D49 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D50 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D51 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.898633D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.697 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4563 -DE/DX = 0.0 ! ! R3 R(1,7) 1.8808 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5078 -DE/DX = 0.0 ! ! R7 R(4,10) 1.108 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4854 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3329 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5067 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3359 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4939 -DE/DX = 0.0 ! ! R13 R(7,11) 1.1046 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3432 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0838 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0808 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5745 -DE/DX = 0.0 ! ! A2 A(2,1,7) 96.6843 -DE/DX = 0.0 ! ! A3 A(3,1,7) 106.6462 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.0874 -DE/DX = 0.0 ! ! A5 A(2,4,5) 106.1416 -DE/DX = 0.0 ! ! A6 A(2,4,9) 109.0027 -DE/DX = 0.0 ! ! A7 A(2,4,10) 103.2986 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.3785 -DE/DX = 0.0 ! ! A9 A(5,4,10) 114.475 -DE/DX = 0.0 ! ! A10 A(9,4,10) 114.9652 -DE/DX = 0.0 ! ! A11 A(4,5,6) 111.9343 -DE/DX = 0.0 ! ! A12 A(4,5,14) 122.4163 -DE/DX = 0.0 ! ! A13 A(6,5,14) 125.6478 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.6318 -DE/DX = 0.0 ! ! A15 A(5,6,17) 124.8457 -DE/DX = 0.0 ! ! A16 A(7,6,17) 122.5186 -DE/DX = 0.0 ! ! A17 A(1,7,6) 103.0451 -DE/DX = 0.0 ! ! A18 A(1,7,8) 104.3265 -DE/DX = 0.0 ! ! A19 A(1,7,11) 110.3841 -DE/DX = 0.0 ! ! A20 A(6,7,8) 111.1862 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6192 -DE/DX = 0.0 ! ! A22 A(8,7,11) 113.3623 -DE/DX = 0.0 ! ! A23 A(7,8,9) 116.1358 -DE/DX = 0.0 ! ! A24 A(7,8,12) 118.5909 -DE/DX = 0.0 ! ! A25 A(9,8,12) 125.2338 -DE/DX = 0.0 ! ! A26 A(4,9,8) 115.1134 -DE/DX = 0.0 ! ! A27 A(4,9,13) 119.1182 -DE/DX = 0.0 ! ! A28 A(8,9,13) 125.7454 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.4164 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.5851 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A32 A(6,17,18) 123.4292 -DE/DX = 0.0 ! ! A33 A(6,17,19) 123.6929 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8765 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 106.9622 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -3.9227 -DE/DX = 0.0 ! ! D3 D(2,1,7,6) -58.4869 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 57.7481 -DE/DX = 0.0 ! ! D5 D(2,1,7,11) 179.8557 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) -173.4139 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -57.1789 -DE/DX = 0.0 ! ! D8 D(3,1,7,11) 64.9288 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 63.5584 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -52.9816 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) -175.6716 -DE/DX = 0.0 ! ! D12 D(2,4,5,6) -62.6884 -DE/DX = 0.0 ! ! D13 D(2,4,5,14) 117.7418 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D15 D(9,4,5,14) -125.2992 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -175.9452 -DE/DX = 0.0 ! ! D17 D(10,4,5,14) 4.4851 -DE/DX = 0.0 ! ! D18 D(2,4,9,8) 62.776 -DE/DX = 0.0 ! ! D19 D(2,4,9,13) -115.5788 -DE/DX = 0.0 ! ! D20 D(5,4,9,8) -52.3276 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) 129.3176 -DE/DX = 0.0 ! ! D22 D(10,4,9,8) 178.1604 -DE/DX = 0.0 ! ! D23 D(10,4,9,13) -0.1944 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -6.233 -DE/DX = 0.0 ! ! D25 D(4,5,6,17) 173.0527 -DE/DX = 0.0 ! ! D26 D(14,5,6,7) 173.32 -DE/DX = 0.0 ! ! D27 D(14,5,6,17) -7.3943 -DE/DX = 0.0 ! ! D28 D(4,5,14,15) -0.6043 -DE/DX = 0.0 ! ! D29 D(4,5,14,16) 179.4459 -DE/DX = 0.0 ! ! D30 D(6,5,14,15) 179.8868 -DE/DX = 0.0 ! ! D31 D(6,5,14,16) -0.0629 -DE/DX = 0.0 ! ! D32 D(5,6,7,1) 66.0234 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -45.2132 -DE/DX = 0.0 ! ! D34 D(5,6,7,11) -174.5343 -DE/DX = 0.0 ! ! D35 D(17,6,7,1) -113.2814 -DE/DX = 0.0 ! ! D36 D(17,6,7,8) 135.482 -DE/DX = 0.0 ! ! D37 D(17,6,7,11) 6.161 -DE/DX = 0.0 ! ! D38 D(5,6,17,18) 0.1162 -DE/DX = 0.0 ! ! D39 D(5,6,17,19) 179.6625 -DE/DX = 0.0 ! ! D40 D(7,6,17,18) 179.3343 -DE/DX = 0.0 ! ! D41 D(7,6,17,19) -1.1194 -DE/DX = 0.0 ! ! D42 D(1,7,8,9) -59.729 -DE/DX = 0.0 ! ! D43 D(1,7,8,12) 118.1045 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 50.6872 -DE/DX = 0.0 ! ! D45 D(6,7,8,12) -131.4792 -DE/DX = 0.0 ! ! D46 D(11,7,8,9) -179.8558 -DE/DX = 0.0 ! ! D47 D(11,7,8,12) -2.0222 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -0.0943 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 178.1348 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -177.7653 -DE/DX = 0.0 ! ! D51 D(12,8,9,13) 0.4638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.024486 0.572789 0.012198 2 8 0 -2.818328 -0.865148 -0.414188 3 8 0 -0.666816 0.318419 0.473524 4 6 0 -3.847384 -1.340844 0.484370 5 6 0 -4.944337 -0.274202 0.477602 6 6 0 -4.455105 1.028144 0.998032 7 6 0 -3.052671 0.945004 1.542520 8 6 0 -2.879599 -0.261325 2.406546 9 6 0 -3.279328 -1.429757 1.878268 10 1 0 -4.146791 -2.310063 0.038690 11 1 0 -2.707276 1.879192 2.020254 12 1 0 -2.417325 -0.140534 3.379343 13 1 0 -3.200026 -2.396632 2.352738 14 6 0 -6.183219 -0.526016 0.055264 15 1 0 -6.500458 -1.489674 -0.319163 16 1 0 -6.975004 0.210775 0.050339 17 6 0 -5.153703 2.166709 0.984033 18 1 0 -6.156124 2.245351 0.587794 19 1 0 -4.781299 3.102796 1.372621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696954 0.000000 3 O 1.456295 2.611105 0.000000 4 C 2.684752 1.446599 3.587379 0.000000 5 C 3.075634 2.380004 4.318380 1.530058 0.000000 6 C 2.662165 2.873666 3.889723 2.499055 1.485362 7 C 1.880849 2.675868 2.688431 2.641278 2.489762 8 C 2.675792 2.885289 2.994843 2.407640 2.825621 9 C 3.011152 2.405548 3.443058 1.507828 2.463621 10 H 3.579904 2.014371 4.382719 1.107998 2.230124 11 H 2.491020 3.670183 2.998644 3.745320 3.467179 12 H 3.464220 3.882879 3.423260 3.444805 3.850164 13 H 3.959479 3.185438 4.161742 2.241552 3.326178 14 C 4.301661 3.414365 5.596313 2.510817 1.332895 15 H 4.939421 3.735927 6.158648 2.776080 2.129253 16 H 4.963883 4.318721 6.323283 3.518225 2.131047 17 C 3.643768 4.074452 4.879442 3.776117 2.501670 18 H 4.494353 4.671194 5.818817 4.266354 2.797985 19 H 3.981420 4.773942 5.048773 4.626784 3.497393 6 7 8 9 10 6 C 0.000000 7 C 1.506719 0.000000 8 C 2.475653 1.493895 0.000000 9 C 2.863310 2.409064 1.343166 0.000000 10 H 3.486978 3.748875 3.377846 2.216185 0.000000 11 H 2.196390 1.104643 2.181909 3.361034 4.852696 12 H 3.344996 2.226202 1.083800 2.158326 4.342565 13 H 3.890956 3.441612 2.159885 1.079933 2.501734 14 C 2.508108 3.765125 4.063557 3.545797 2.707423 15 H 3.501126 4.613108 4.695631 3.899740 2.518104 16 H 2.813557 4.260328 4.748360 4.437419 3.788607 17 C 1.335877 2.493754 3.618071 4.153012 4.684980 18 H 2.131515 3.497689 4.508536 4.842283 5.009065 19 H 2.133285 2.770035 4.000347 4.801629 5.610795 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 H 4.316945 2.599330 0.000000 14 C 4.661373 5.037863 4.204406 0.000000 15 H 5.586624 5.671958 4.342174 1.081421 0.000000 16 H 4.987753 5.654920 5.133231 1.081577 1.803677 17 C 2.672345 4.306814 5.149202 3.028743 4.108674 18 H 3.752409 5.240593 5.779407 2.822198 3.858957 19 H 2.493634 4.487148 5.805580 4.107200 5.187333 16 17 18 19 16 H 0.000000 17 C 2.831007 0.000000 18 H 2.258080 1.080758 0.000000 19 H 3.863232 1.079790 1.800364 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 16 0 1.369111 0.431233 -0.765878 2 8 0 0.612608 -1.067984 -1.010220 3 8 0 2.733944 0.270150 -0.284134 4 6 0 -0.401732 -1.457390 -0.055168 5 6 0 -1.526445 -0.428295 -0.185799 6 6 0 -1.070680 0.939923 0.169952 7 6 0 0.334553 0.960015 0.713200 8 6 0 0.541117 -0.127379 1.716508 9 6 0 0.171277 -1.361357 1.336228 10 1 0 -0.676373 -2.481053 -0.378195 11 1 0 0.656153 1.954011 1.072061 12 1 0 1.002004 0.122773 2.664997 13 1 0 0.277005 -2.260965 1.924261 14 6 0 -2.759104 -0.761645 -0.567949 15 1 0 -3.051573 -1.771587 -0.820835 16 1 0 -3.570051 -0.051704 -0.658254 17 6 0 -1.799088 2.049832 0.021330 18 1 0 -2.804030 2.053680 -0.376305 19 1 0 -1.450717 3.035571 0.291336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651815 0.9800491 0.8638627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 2 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 3 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 4 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 5 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 6 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 7 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 8 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 9 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 10 2 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 11 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 12 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 13 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 14 3 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 15 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 16 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 17 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 18 4 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 19 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 20 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 21 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 22 5 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 23 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 24 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 25 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 26 6 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 27 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 28 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 29 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 30 7 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 31 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 32 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 33 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 34 8 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 35 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 36 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 37 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 38 9 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 39 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 40 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 41 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 42 10 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 43 11 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 44 12 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 45 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 46 14 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 47 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 48 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 49 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 50 15 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 51 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 52 17 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 53 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 54 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 55 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 56 18 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 57 19 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 2 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 3 1PY 0.01820 -0.13262 -0.11650 -0.06664 0.01444 4 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 5 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 6 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 7 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 8 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 9 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 10 2 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 11 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 12 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 13 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 14 3 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 15 1PX 0.01297 0.00863 -0.08991 0.11358 0.08424 16 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 17 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 18 4 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 19 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 20 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 21 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 22 5 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 23 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 24 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 25 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 26 6 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 27 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 28 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 29 1PZ -0.02592 -0.02685 -0.09043 -0.00998 0.07154 30 7 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 31 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 32 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 33 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 34 8 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 35 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 36 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 37 1PZ 0.02982 0.09919 -0.03039 0.06473 -0.08703 38 9 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 39 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 40 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 41 1PZ -0.07410 0.19262 0.01257 0.11008 0.00825 42 10 H 1S 0.14705 -0.13479 -0.11552 -0.16333 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19 1PX 0.84780 20 1PY 1.01796 21 1PZ 0.87284 22 5 C 1S 1.11194 23 1PX 0.97879 24 1PY 0.97446 25 1PZ 0.98225 26 6 C 1S 1.08865 27 1PX 0.92467 28 1PY 0.94867 29 1PZ 0.94771 30 7 C 1S 1.13461 31 1PX 1.06556 32 1PY 1.11641 33 1PZ 1.10627 34 8 C 1S 1.11027 35 1PX 0.97525 36 1PY 0.95439 37 1PZ 1.02210 38 9 C 1S 1.12567 39 1PX 1.05460 40 1PY 1.05705 41 1PZ 1.03199 42 10 H 1S 0.85071 43 11 H 1S 0.81849 44 12 H 1S 0.84560 45 13 H 1S 0.83068 46 14 C 1S 1.12098 47 1PX 1.04353 48 1PY 1.14181 49 1PZ 1.01453 50 15 H 1S 0.84101 51 16 H 1S 0.84058 52 17 C 1S 1.12111 53 1PX 1.11305 54 1PY 1.07411 55 1PZ 1.07628 56 18 H 1S 0.83486 57 19 H 1S 0.83819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572709 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.838369 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.909697 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.422855 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.062008 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269315 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850706 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845601 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838194 Mulliken charges: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C 0.161631 5 C -0.047431 6 C 0.090303 7 C -0.422855 8 C -0.062008 9 C -0.269315 10 H 0.149294 11 H 0.181509 12 H 0.154399 13 H 0.169317 14 C -0.320848 15 H 0.158994 16 H 0.159421 17 C -0.384550 18 H 0.165137 19 H 0.161806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C 0.310925 5 C -0.047431 6 C 0.090303 7 C -0.241346 8 C 0.092391 9 C -0.099998 14 C -0.002433 17 C -0.057606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264837542D+02 E-N=-6.304227890630D+02 KE=-3.450288738490D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549657 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209515 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288738490D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|S,-2.0244862086,0.5727889003,0.012 198212|O,-2.818327881,-0.8651477273,-0.4141877508|O,-0.6668158276,0.31 84194725,0.473524161|C,-3.8473835777,-1.3408441264,0.4843699094|C,-4.9 443372194,-0.2742021312,0.4776017461|C,-4.4551045864,1.0281438589,0.99 80315061|C,-3.052670616,0.9450037882,1.5425201455|C,-2.8795990076,-0.2 613247073,2.4065455206|C,-3.2793281321,-1.4297572128,1.8782681699|H,-4 .1467906053,-2.3100630094,0.0386898803|H,-2.7072759546,1.8791923,2.020 2544758|H,-2.4173251737,-0.1405341029,3.3793434571|H,-3.2000262538,-2. 3966315888,2.3527375675|C,-6.183219204,-0.5260164801,0.055263729|H,-6. 5004584799,-1.4896740574,-0.3191628848|H,-6.9750036489,0.2107745378,0. 0503390908|C,-5.1537034587,2.1667087747,0.9840333036|H,-6.1561243841,2 .245351161,0.5877944165|H,-4.7812992007,3.1027964102,1.3726213446||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.743e-009|RMSF=8.3 37e-006|Dipole=-1.4275729,0.4469557,0.2616457|PG=C01 [X(C8H8O2S1)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:22:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\productopt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.0244862086,0.5727889003,0.012198212 O,0,-2.818327881,-0.8651477273,-0.4141877508 O,0,-0.6668158276,0.3184194725,0.473524161 C,0,-3.8473835777,-1.3408441264,0.4843699094 C,0,-4.9443372194,-0.2742021312,0.4776017461 C,0,-4.4551045864,1.0281438589,0.9980315061 C,0,-3.052670616,0.9450037882,1.5425201455 C,0,-2.8795990076,-0.2613247073,2.4065455206 C,0,-3.2793281321,-1.4297572128,1.8782681699 H,0,-4.1467906053,-2.3100630094,0.0386898803 H,0,-2.7072759546,1.8791923,2.0202544758 H,0,-2.4173251737,-0.1405341029,3.3793434571 H,0,-3.2000262538,-2.3966315888,2.3527375675 C,0,-6.183219204,-0.5260164801,0.055263729 H,0,-6.5004584799,-1.4896740574,-0.3191628848 H,0,-6.9750036489,0.2107745378,0.0503390908 C,0,-5.1537034587,2.1667087747,0.9840333036 H,0,-6.1561243841,2.245351161,0.5877944165 H,0,-4.7812992007,3.1027964102,1.3726213446 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.697 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4563 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.8808 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.5078 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.108 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4854 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3329 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.5067 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3359 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4939 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3432 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0808 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5745 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 96.6843 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 106.6462 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.0874 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 106.1416 calculate D2E/DX2 analytically ! ! A6 A(2,4,9) 109.0027 calculate D2E/DX2 analytically ! ! A7 A(2,4,10) 103.2986 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 108.3785 calculate D2E/DX2 analytically ! ! A9 A(5,4,10) 114.475 calculate D2E/DX2 analytically ! ! A10 A(9,4,10) 114.9652 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 111.9343 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 122.4163 calculate D2E/DX2 analytically ! ! A13 A(6,5,14) 125.6478 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 112.6318 calculate D2E/DX2 analytically ! ! A15 A(5,6,17) 124.8457 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 122.5186 calculate D2E/DX2 analytically ! ! A17 A(1,7,6) 103.0451 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 104.3265 calculate D2E/DX2 analytically ! ! A19 A(1,7,11) 110.3841 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 111.1862 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 113.6192 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 113.3623 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 116.1358 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 118.5909 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 125.2338 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 115.1134 calculate D2E/DX2 analytically ! ! A27 A(4,9,13) 119.1182 calculate D2E/DX2 analytically ! ! A28 A(8,9,13) 125.7454 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.5851 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9984 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 123.4292 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 123.6929 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8765 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 106.9622 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) -3.9227 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,6) -58.4869 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,8) 57.7481 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,11) 179.8557 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,6) -173.4139 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -57.1789 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,11) 64.9288 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) 63.5584 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) -52.9816 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,10) -175.6716 calculate D2E/DX2 analytically ! ! D12 D(2,4,5,6) -62.6884 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,14) 117.7418 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) 54.2705 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,14) -125.2992 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,6) -175.9452 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,14) 4.4851 calculate D2E/DX2 analytically ! ! D18 D(2,4,9,8) 62.776 calculate D2E/DX2 analytically ! ! D19 D(2,4,9,13) -115.5788 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,8) -52.3276 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,13) 129.3176 calculate D2E/DX2 analytically ! ! D22 D(10,4,9,8) 178.1604 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,13) -0.1944 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) -6.233 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,17) 173.0527 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,7) 173.32 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,17) -7.3943 calculate D2E/DX2 analytically ! ! D28 D(4,5,14,15) -0.6043 calculate D2E/DX2 analytically ! ! D29 D(4,5,14,16) 179.4459 calculate D2E/DX2 analytically ! ! D30 D(6,5,14,15) 179.8868 calculate D2E/DX2 analytically ! ! D31 D(6,5,14,16) -0.0629 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,1) 66.0234 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -45.2132 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,11) -174.5343 calculate D2E/DX2 analytically ! ! D35 D(17,6,7,1) -113.2814 calculate D2E/DX2 analytically ! ! D36 D(17,6,7,8) 135.482 calculate D2E/DX2 analytically ! ! D37 D(17,6,7,11) 6.161 calculate D2E/DX2 analytically ! ! D38 D(5,6,17,18) 0.1162 calculate D2E/DX2 analytically ! ! D39 D(5,6,17,19) 179.6625 calculate D2E/DX2 analytically ! ! D40 D(7,6,17,18) 179.3343 calculate D2E/DX2 analytically ! ! D41 D(7,6,17,19) -1.1194 calculate D2E/DX2 analytically ! ! D42 D(1,7,8,9) -59.729 calculate D2E/DX2 analytically ! ! D43 D(1,7,8,12) 118.1045 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) 50.6872 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,12) -131.4792 calculate D2E/DX2 analytically ! ! D46 D(11,7,8,9) -179.8558 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,12) -2.0222 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) -0.0943 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) 178.1348 calculate D2E/DX2 analytically ! ! D50 D(12,8,9,4) -177.7653 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,13) 0.4638 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 16 0 -2.024486 0.572789 0.012198 2 8 0 -2.818328 -0.865148 -0.414188 3 8 0 -0.666816 0.318419 0.473524 4 6 0 -3.847384 -1.340844 0.484370 5 6 0 -4.944337 -0.274202 0.477602 6 6 0 -4.455105 1.028144 0.998032 7 6 0 -3.052671 0.945004 1.542520 8 6 0 -2.879599 -0.261325 2.406546 9 6 0 -3.279328 -1.429757 1.878268 10 1 0 -4.146791 -2.310063 0.038690 11 1 0 -2.707276 1.879192 2.020254 12 1 0 -2.417325 -0.140534 3.379343 13 1 0 -3.200026 -2.396632 2.352738 14 6 0 -6.183219 -0.526016 0.055264 15 1 0 -6.500458 -1.489674 -0.319163 16 1 0 -6.975004 0.210775 0.050339 17 6 0 -5.153703 2.166709 0.984033 18 1 0 -6.156124 2.245351 0.587794 19 1 0 -4.781299 3.102796 1.372621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696954 0.000000 3 O 1.456295 2.611105 0.000000 4 C 2.684752 1.446599 3.587379 0.000000 5 C 3.075634 2.380004 4.318380 1.530058 0.000000 6 C 2.662165 2.873666 3.889723 2.499055 1.485362 7 C 1.880849 2.675868 2.688431 2.641278 2.489762 8 C 2.675792 2.885289 2.994843 2.407640 2.825621 9 C 3.011152 2.405548 3.443058 1.507828 2.463621 10 H 3.579904 2.014371 4.382719 1.107998 2.230124 11 H 2.491020 3.670183 2.998644 3.745320 3.467179 12 H 3.464220 3.882879 3.423260 3.444805 3.850164 13 H 3.959479 3.185438 4.161742 2.241552 3.326178 14 C 4.301661 3.414365 5.596313 2.510817 1.332895 15 H 4.939421 3.735927 6.158648 2.776080 2.129253 16 H 4.963883 4.318721 6.323283 3.518225 2.131047 17 C 3.643768 4.074452 4.879442 3.776117 2.501670 18 H 4.494353 4.671194 5.818817 4.266354 2.797985 19 H 3.981420 4.773942 5.048773 4.626784 3.497393 6 7 8 9 10 6 C 0.000000 7 C 1.506719 0.000000 8 C 2.475653 1.493895 0.000000 9 C 2.863310 2.409064 1.343166 0.000000 10 H 3.486978 3.748875 3.377846 2.216185 0.000000 11 H 2.196390 1.104643 2.181909 3.361034 4.852696 12 H 3.344996 2.226202 1.083800 2.158326 4.342565 13 H 3.890956 3.441612 2.159885 1.079933 2.501734 14 C 2.508108 3.765125 4.063557 3.545797 2.707423 15 H 3.501126 4.613108 4.695631 3.899740 2.518104 16 H 2.813557 4.260328 4.748360 4.437419 3.788607 17 C 1.335877 2.493754 3.618071 4.153012 4.684980 18 H 2.131515 3.497689 4.508536 4.842283 5.009065 19 H 2.133285 2.770035 4.000347 4.801629 5.610795 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 H 4.316945 2.599330 0.000000 14 C 4.661373 5.037863 4.204406 0.000000 15 H 5.586624 5.671958 4.342174 1.081421 0.000000 16 H 4.987753 5.654920 5.133231 1.081577 1.803677 17 C 2.672345 4.306814 5.149202 3.028743 4.108674 18 H 3.752409 5.240593 5.779407 2.822198 3.858957 19 H 2.493634 4.487148 5.805580 4.107200 5.187333 16 17 18 19 16 H 0.000000 17 C 2.831007 0.000000 18 H 2.258080 1.080758 0.000000 19 H 3.863232 1.079790 1.800364 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 16 0 1.369111 0.431233 -0.765878 2 8 0 0.612608 -1.067984 -1.010220 3 8 0 2.733944 0.270150 -0.284134 4 6 0 -0.401732 -1.457390 -0.055168 5 6 0 -1.526445 -0.428295 -0.185799 6 6 0 -1.070680 0.939923 0.169952 7 6 0 0.334553 0.960015 0.713200 8 6 0 0.541117 -0.127379 1.716508 9 6 0 0.171277 -1.361357 1.336228 10 1 0 -0.676373 -2.481053 -0.378195 11 1 0 0.656153 1.954011 1.072061 12 1 0 1.002004 0.122773 2.664997 13 1 0 0.277005 -2.260965 1.924261 14 6 0 -2.759104 -0.761645 -0.567949 15 1 0 -3.051573 -1.771587 -0.820835 16 1 0 -3.570051 -0.051704 -0.658254 17 6 0 -1.799088 2.049832 0.021330 18 1 0 -2.804030 2.053680 -0.376305 19 1 0 -1.450717 3.035571 0.291336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651815 0.9800491 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.587244458599 0.814912227541 -1.447300452015 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 O2 Shell 2 SP 6 bf 10 - 13 1.157661959600 -2.018197968580 -1.909038666967 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 O3 Shell 3 SP 6 bf 14 - 17 5.166404818168 0.510509462984 -0.536935254415 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 C4 Shell 4 SP 6 bf 18 - 21 -0.759164287092 -2.754067903910 -0.104251613333 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 22 - 25 -2.884562752089 -0.809360894624 -0.351108385042 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 26 - 29 -2.023291405988 1.776196464968 0.321162391493 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 30 - 33 0.632213696824 1.814165354173 1.347752234022 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 34 - 37 1.022563599295 -0.240711842113 3.243729795961 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 C9 Shell 9 SP 6 bf 38 - 41 0.323666779382 -2.572591392802 2.525105609382 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 H10 Shell 10 S 6 bf 42 - 42 -1.278159469954 -4.688511133558 -0.714684786198 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 43 - 43 1.239950270713 3.692545095896 2.025901748966 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 44 - 44 1.893512699970 0.232006798094 5.036113882318 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 45 - 45 0.523463421051 -4.272604278391 3.636327237692 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 C14 Shell 14 SP 6 bf 46 - 49 -5.213950113224 -1.439300632207 -1.073267930639 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 H15 Shell 15 S 6 bf 50 - 50 -5.766637467068 -3.347813831884 -1.551153191186 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 51 - 51 -6.746419032397 -0.097705696558 -1.243919010384 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 C17 Shell 17 SP 6 bf 52 - 55 -3.399783576576 3.873621680306 0.040308100213 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 H18 Shell 18 S 6 bf 56 - 56 -5.298849496884 3.880892904070 -0.711113058039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.741458128358 5.736397543701 0.550544567784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264837542 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\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\endo\productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980789E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 2 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 3 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 4 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 5 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 6 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 7 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 8 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 9 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 10 2 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 11 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 12 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 13 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 14 3 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 15 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 16 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 17 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 18 4 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 19 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 20 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 21 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 22 5 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 23 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 24 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 25 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 26 6 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 27 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 28 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 29 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 30 7 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 31 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 32 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 33 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 34 8 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 35 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 36 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 37 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 38 9 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 39 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 40 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 41 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 42 10 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 43 11 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 44 12 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 45 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 46 14 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 47 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 48 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 49 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 50 15 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 51 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 52 17 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 53 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 54 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 55 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 56 18 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 57 19 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 2 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 3 1PY 0.01820 -0.13262 -0.11650 -0.06664 0.01444 4 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 5 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 6 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 7 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 8 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 9 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 10 2 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 11 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 12 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 13 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 14 3 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 15 1PX 0.01297 0.00863 -0.08991 0.11358 0.08424 16 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 17 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 18 4 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 19 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 20 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 21 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 22 5 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 23 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 24 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 25 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 26 6 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 27 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 28 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 29 1PZ -0.02592 -0.02685 -0.09043 -0.00998 0.07154 30 7 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 31 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 32 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 33 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 34 8 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 35 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 36 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 37 1PZ 0.02982 0.09919 -0.03039 0.06473 -0.08703 38 9 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 39 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 40 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 41 1PZ -0.07410 0.19262 0.01257 0.11008 0.00825 42 10 H 1S 0.14705 -0.13479 -0.11552 -0.16333 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0.00000 0.84101 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84058 52 17 C 1S 0.00000 1.12111 53 1PX 0.00000 0.00000 1.11305 54 1PY 0.00000 0.00000 0.00000 1.07411 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83486 57 19 H 1S 0.00000 0.83819 Gross orbital populations: 1 1 1 S 1S 1.85309 2 1PX 0.73960 3 1PY 0.81735 4 1PZ 1.03851 5 1D 0 0.04855 6 1D+1 0.09433 7 1D-1 0.02514 8 1D+2 0.08312 9 1D-2 0.11280 10 2 O 1S 1.87966 11 1PX 1.57570 12 1PY 1.55202 13 1PZ 1.56532 14 3 O 1S 1.88290 15 1PX 1.34887 16 1PY 1.68104 17 1PZ 1.74679 18 4 C 1S 1.09977 19 1PX 0.84780 20 1PY 1.01796 21 1PZ 0.87284 22 5 C 1S 1.11194 23 1PX 0.97879 24 1PY 0.97446 25 1PZ 0.98225 26 6 C 1S 1.08865 27 1PX 0.92467 28 1PY 0.94867 29 1PZ 0.94771 30 7 C 1S 1.13461 31 1PX 1.06556 32 1PY 1.11641 33 1PZ 1.10627 34 8 C 1S 1.11027 35 1PX 0.97525 36 1PY 0.95439 37 1PZ 1.02210 38 9 C 1S 1.12567 39 1PX 1.05460 40 1PY 1.05705 41 1PZ 1.03199 42 10 H 1S 0.85071 43 11 H 1S 0.81849 44 12 H 1S 0.84560 45 13 H 1S 0.83068 46 14 C 1S 1.12098 47 1PX 1.04353 48 1PY 1.14181 49 1PZ 1.01453 50 15 H 1S 0.84101 51 16 H 1S 0.84058 52 17 C 1S 1.12111 53 1PX 1.11305 54 1PY 1.07411 55 1PZ 1.07628 56 18 H 1S 0.83486 57 19 H 1S 0.83819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572709 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.838369 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.909697 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.422855 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.062008 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269315 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850706 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845601 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838194 Mulliken charges: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C 0.161631 5 C -0.047431 6 C 0.090303 7 C -0.422855 8 C -0.062008 9 C -0.269315 10 H 0.149294 11 H 0.181509 12 H 0.154399 13 H 0.169317 14 C -0.320848 15 H 0.158994 16 H 0.159421 17 C -0.384550 18 H 0.165137 19 H 0.161806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C 0.310925 5 C -0.047431 6 C 0.090303 7 C -0.241346 8 C 0.092391 9 C -0.099998 14 C -0.002433 17 C -0.057606 APT charges: 1 1 S 1.476253 2 O -0.777550 3 O -0.775104 4 C 0.368123 5 C -0.057781 6 C 0.227688 7 C -0.587319 8 C 0.005142 9 C -0.387701 10 H 0.105456 11 H 0.174033 12 H 0.172483 13 H 0.204253 14 C -0.411255 15 H 0.206537 16 H 0.174688 17 C -0.514757 18 H 0.186285 19 H 0.210540 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.476253 2 O -0.777550 3 O -0.775104 4 C 0.473579 5 C -0.057781 6 C 0.227688 7 C -0.413286 8 C 0.177625 9 C -0.183448 14 C -0.030031 17 C -0.117933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264837542D+02 E-N=-6.304227890233D+02 KE=-3.450288738444D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549657 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209515 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288738444D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6218 -0.2302 -0.1781 0.6655 0.9596 1.2861 Low frequencies --- 61.5196 114.7515 173.0966 Diagonal vibrational polarizability: 21.1069588 26.0209100 22.2791631 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5196 114.7515 173.0966 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 2 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 3 8 0.00 -0.02 0.10 0.01 0.31 -0.26 0.10 0.25 0.05 4 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 -0.03 0.00 -0.10 5 6 -0.03 -0.02 0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 6 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 7 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 0.02 -0.03 -0.12 8 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 -0.13 -0.01 -0.06 9 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 10 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 11 1 -0.05 -0.03 0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 12 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 13 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 14 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 -0.10 0.02 0.21 15 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 -0.17 0.02 0.30 16 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 17 6 0.09 0.01 -0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 18 1 0.13 0.02 -0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 19 1 0.11 0.03 -0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 4 5 6 A A A Frequencies -- 217.1310 288.5257 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 2 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 3 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 4 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 6 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 7 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 8 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 9 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 10 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 11 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 12 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 13 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 14 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 15 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 16 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 17 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 18 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 19 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 7 8 9 A A A Frequencies -- 349.0633 362.3154 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 -0.02 -0.05 2 8 0.12 -0.04 0.20 0.00 0.07 0.02 -0.02 0.01 -0.01 3 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 -0.03 0.00 0.04 4 6 -0.10 0.04 0.00 0.05 -0.07 0.03 -0.03 0.05 -0.02 5 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 0.06 0.12 0.06 6 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 0.06 0.11 0.10 7 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 0.08 0.01 0.04 8 6 0.23 -0.06 -0.16 0.05 0.00 0.00 0.07 -0.08 -0.02 9 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 -0.16 -0.03 0.03 10 1 -0.09 0.05 -0.06 0.21 -0.10 0.00 -0.09 0.08 -0.08 11 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 0.18 -0.04 0.08 12 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 0.18 -0.16 -0.06 13 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 -0.42 -0.02 0.08 14 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 0.13 -0.07 0.02 15 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 0.37 -0.13 -0.05 16 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 -0.03 -0.26 0.04 17 6 0.04 0.08 0.02 0.11 -0.16 0.02 -0.12 -0.03 -0.07 18 1 0.04 0.22 0.03 0.08 -0.15 0.10 -0.11 -0.33 -0.13 19 1 0.16 0.03 0.05 0.14 -0.17 0.01 -0.37 0.09 -0.20 10 11 12 A A A Frequencies -- 445.7070 470.3731 529.7507 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 2 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 3 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 4 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 5 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 0.07 -0.04 0.13 6 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 7 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 8 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 9 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 10 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 11 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 12 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 13 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 15 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 17 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 18 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 19 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 13 14 15 A A A Frequencies -- 560.0041 609.5823 615.3926 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6986 7.2854 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 2 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 3 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 4 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 5 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 6 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 7 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 8 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 9 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 10 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 11 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 12 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 13 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 14 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 15 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 16 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 17 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 18 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 19 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.4943 699.5863 752.8089 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3098 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 2 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 3 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 4 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 5 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 6 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 7 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 8 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 9 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 10 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 11 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 12 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 13 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 14 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 18 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 19 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.6466 841.1117 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.01 0.01 2 8 0.00 0.00 0.00 -0.08 0.01 0.15 0.03 0.02 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 4 6 0.08 -0.08 0.02 -0.08 -0.13 -0.11 0.01 -0.13 -0.01 5 6 -0.07 -0.04 -0.06 0.06 -0.07 0.04 -0.03 -0.08 -0.01 6 6 0.02 0.08 0.00 -0.07 0.04 -0.06 0.02 0.10 0.03 7 6 0.06 0.13 0.10 0.04 -0.13 -0.01 0.09 -0.03 -0.02 8 6 0.06 -0.03 -0.07 0.15 0.00 0.19 -0.04 0.02 0.06 9 6 0.11 -0.07 0.01 0.03 0.16 -0.21 -0.08 0.03 0.03 10 1 0.14 -0.10 0.04 -0.03 -0.15 -0.08 0.22 -0.17 -0.02 11 1 0.07 0.07 0.23 0.04 -0.11 -0.09 0.34 -0.06 -0.12 12 1 -0.48 -0.01 0.20 -0.31 -0.09 0.41 0.39 -0.10 -0.11 13 1 -0.51 0.09 0.37 -0.43 0.12 -0.16 0.51 -0.01 -0.13 14 6 -0.12 -0.04 -0.04 0.09 -0.03 0.02 -0.06 -0.06 -0.03 15 1 -0.21 -0.01 -0.07 -0.11 0.06 -0.05 -0.27 0.02 -0.07 16 1 -0.13 -0.03 0.01 0.24 0.17 0.07 0.05 0.08 0.02 17 6 -0.02 0.08 0.00 -0.09 0.08 -0.03 -0.01 0.11 0.01 18 1 -0.04 -0.05 0.02 -0.10 0.27 0.03 -0.01 -0.15 -0.05 19 1 -0.16 0.15 -0.08 0.03 0.03 0.04 -0.30 0.22 -0.07 22 23 24 A A A Frequencies -- 930.1073 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 2 8 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.03 -0.01 0.03 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 0.02 -0.01 5 6 0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 6 6 -0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 7 6 0.07 0.07 0.00 -0.11 -0.06 -0.02 0.06 0.03 -0.01 8 6 0.01 -0.04 -0.03 -0.04 0.02 -0.01 -0.14 0.01 0.06 9 6 -0.04 -0.03 0.02 0.05 0.01 -0.04 0.12 -0.03 -0.05 10 1 -0.13 0.16 0.07 -0.08 0.06 0.02 -0.02 0.02 0.01 11 1 0.13 0.03 0.03 -0.25 -0.02 0.04 0.26 0.00 -0.12 12 1 -0.16 -0.06 0.06 0.14 0.09 -0.12 0.64 -0.18 -0.26 13 1 0.10 -0.16 -0.21 -0.30 0.04 0.06 -0.49 0.03 0.16 14 6 0.04 -0.13 -0.01 0.03 -0.06 0.00 -0.01 -0.01 -0.01 15 1 -0.55 0.12 -0.12 -0.24 0.06 -0.06 -0.04 0.00 0.01 16 1 0.42 0.40 0.18 0.20 0.18 0.08 0.00 0.01 0.01 17 6 -0.04 -0.01 -0.02 0.12 0.05 0.05 -0.04 -0.03 -0.02 18 1 -0.03 0.19 0.00 0.10 -0.57 -0.03 -0.03 0.22 0.01 19 1 0.13 -0.07 0.05 -0.42 0.24 -0.13 0.17 -0.10 0.06 25 26 27 A A A Frequencies -- 1027.2303 1030.3092 1041.7788 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1027 35.1286 108.4670 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 3 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 5 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 6 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 7 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 8 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 9 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 10 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 11 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 12 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 13 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 14 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 15 1 0.18 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 16 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 0.15 0.10 -0.63 17 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 18 1 -0.01 -0.11 0.05 -0.24 -0.09 0.61 0.07 0.03 -0.19 19 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4482 1076.7642 1086.2638 Red. masses -- 1.7458 4.2548 1.6085 Frc consts -- 1.1764 2.9065 1.1182 IR Inten -- 36.4402 180.4149 53.6700 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 2 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 3 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 4 6 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 5 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 7 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 8 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 9 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 10 1 0.24 -0.19 0.70 0.15 -0.01 0.04 0.00 0.06 -0.26 11 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 12 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 13 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 14 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 15 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 16 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 17 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 18 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 19 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.4253 1146.6066 1192.4121 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1234 1.9935 3.3025 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 3 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 5 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 6 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 7 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 8 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 10 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 11 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 12 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 13 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 19 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 34 35 36 A A A Frequencies -- 1198.2814 1230.0017 1262.9244 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0859 8.1102 42.6326 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 3 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 5 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 6 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 7 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 8 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 9 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 10 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 11 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 12 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 13 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 19 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.2799 1313.6128 1330.6805 Red. masses -- 2.1599 2.4600 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9211 7.3916 18.6839 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 5 6 -0.03 0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 6 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 7 6 0.03 0.10 -0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 8 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 9 6 -0.07 -0.03 -0.16 0.04 0.01 0.09 0.01 0.00 0.01 10 1 0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 11 1 0.16 0.00 0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 12 1 0.07 0.63 -0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 13 1 0.19 0.29 0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 15 1 0.16 -0.05 0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 16 1 0.16 0.20 0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 17 6 0.02 0.02 0.01 0.02 0.01 0.01 -0.02 0.05 0.00 18 1 0.02 -0.29 -0.04 0.00 -0.26 -0.03 -0.01 -0.57 -0.08 19 1 0.09 -0.04 0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 40 41 42 A A A Frequencies -- 1350.1956 1734.3111 1790.8076 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4847 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 5 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.24 0.00 0.07 6 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 7 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 8 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 9 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 10 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 11 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 12 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 13 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 14 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 15 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 18 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 19 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1804.9755 2706.3465 2719.9506 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6737 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 5 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 11 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 12 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 13 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 18 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 19 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 46 47 48 A A A Frequencies -- 2723.7959 2728.9465 2756.4581 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1018 70.6773 107.4335 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 10 1 0.02 0.09 0.03 0.01 0.03 0.01 0.00 0.00 0.00 11 1 0.03 0.09 0.03 -0.08 -0.25 -0.09 0.03 0.09 0.03 12 1 -0.01 0.00 -0.01 0.02 0.01 0.04 0.38 0.22 0.79 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 14 6 0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.22 0.61 0.16 0.05 0.13 0.04 0.00 0.01 0.00 16 1 -0.56 0.43 -0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.06 0.04 0.03 0.00 0.00 0.00 18 1 0.13 -0.01 0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 19 1 0.03 0.11 0.03 -0.17 -0.59 -0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.3575 2781.2634 2789.7599 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5659 176.4931 145.1152 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 11 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 12 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 13 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 15 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 17 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 18 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 19 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810541841.480382089.15276 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857718 -105.591299 Total V=0 0.100061D+17 16.000265 36.841972 Vib (Bot) 0.221756D-59 -59.654124 -137.358697 Vib (Bot) 1 0.335610D+01 0.525834 1.210778 Vib (Bot) 2 0.178299D+01 0.251149 0.578291 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912077D+00 -0.039968 -0.092031 Vib (Bot) 5 0.663327D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025871 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074574 Vib (V=0) 1 0.389314D+01 0.590300 1.359215 Vib (V=0) 2 0.235177D+01 0.371395 0.855168 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019293 -0.000014772 -0.000003522 2 8 0.000016950 0.000002063 -0.000001017 3 8 -0.000022632 0.000004412 -0.000007182 4 6 -0.000018847 0.000011425 0.000011763 5 6 0.000001494 -0.000003710 -0.000004720 6 6 -0.000000431 -0.000004689 -0.000005934 7 6 -0.000003595 -0.000006469 0.000028085 8 6 -0.000005715 0.000017605 -0.000012653 9 6 0.000010200 -0.000009758 -0.000004556 10 1 -0.000001450 -0.000000641 -0.000002657 11 1 0.000000459 -0.000000552 -0.000002528 12 1 0.000003218 -0.000002468 0.000002366 13 1 -0.000000706 0.000002413 -0.000000759 14 6 0.000006174 0.000001873 -0.000003684 15 1 -0.000000790 -0.000000888 0.000003297 16 1 0.000000261 -0.000000736 0.000001824 17 6 -0.000006206 0.000001818 0.000004973 18 1 0.000000918 0.000001175 -0.000002365 19 1 0.000001406 0.000001899 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028085 RMS 0.000008337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024145 RMS 0.000003814 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15878 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007054 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R2 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R3 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R4 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R6 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R7 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R8 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R9 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R10 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R11 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R12 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R13 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R14 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R15 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R16 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R20 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 A1 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A2 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A3 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A4 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A5 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A8 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A9 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A10 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A11 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A12 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A13 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A14 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A15 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A16 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A17 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A18 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A19 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A20 1.94057 0.00000 0.00000 0.00007 0.00007 1.94064 A21 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A22 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A23 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A26 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A27 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A28 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A32 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A33 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 D2 -0.06846 0.00000 0.00000 0.00019 0.00019 -0.06828 D3 -1.02079 0.00000 0.00000 -0.00012 -0.00012 -1.02091 D4 1.00789 0.00000 0.00000 -0.00010 -0.00010 1.00780 D5 3.13907 0.00000 0.00000 -0.00008 -0.00008 3.13900 D6 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D7 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D8 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D9 1.10930 0.00000 0.00000 -0.00015 -0.00015 1.10916 D10 -0.92470 0.00000 0.00000 -0.00021 -0.00021 -0.92492 D11 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D12 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D13 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D14 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D15 -2.18688 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D16 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D17 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D18 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D19 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D20 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D21 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D22 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D23 -0.00339 0.00000 0.00000 0.00004 0.00004 -0.00335 D24 -0.10879 0.00000 0.00000 0.00000 0.00000 -0.10879 D25 3.02034 0.00000 0.00000 0.00001 0.00001 3.02035 D26 3.02500 0.00000 0.00000 -0.00007 -0.00007 3.02493 D27 -0.12906 0.00000 0.00000 -0.00006 -0.00006 -0.12912 D28 -0.01055 0.00000 0.00000 0.00005 0.00005 -0.01050 D29 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D30 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D31 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D32 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D33 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D34 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D35 -1.97713 0.00000 0.00000 0.00000 0.00000 -1.97713 D36 2.36461 0.00000 0.00000 0.00007 0.00007 2.36468 D37 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D38 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D39 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D40 3.12997 0.00000 0.00000 -0.00008 -0.00008 3.12989 D41 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D42 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D43 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D44 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D45 -2.29475 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D46 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D47 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D48 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D49 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D50 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D51 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.086910D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.697 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4563 -DE/DX = 0.0 ! ! R3 R(1,7) 1.8808 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5078 -DE/DX = 0.0 ! ! R7 R(4,10) 1.108 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4854 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3329 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5067 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3359 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4939 -DE/DX = 0.0 ! ! R13 R(7,11) 1.1046 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3432 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0838 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0808 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5745 -DE/DX = 0.0 ! ! A2 A(2,1,7) 96.6843 -DE/DX = 0.0 ! ! A3 A(3,1,7) 106.6462 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.0874 -DE/DX = 0.0 ! ! A5 A(2,4,5) 106.1416 -DE/DX = 0.0 ! ! A6 A(2,4,9) 109.0027 -DE/DX = 0.0 ! ! A7 A(2,4,10) 103.2986 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.3785 -DE/DX = 0.0 ! ! A9 A(5,4,10) 114.475 -DE/DX = 0.0 ! ! A10 A(9,4,10) 114.9652 -DE/DX = 0.0 ! ! A11 A(4,5,6) 111.9343 -DE/DX = 0.0 ! ! A12 A(4,5,14) 122.4163 -DE/DX = 0.0 ! ! A13 A(6,5,14) 125.6478 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.6318 -DE/DX = 0.0 ! ! A15 A(5,6,17) 124.8457 -DE/DX = 0.0 ! ! A16 A(7,6,17) 122.5186 -DE/DX = 0.0 ! ! A17 A(1,7,6) 103.0451 -DE/DX = 0.0 ! ! A18 A(1,7,8) 104.3265 -DE/DX = 0.0 ! ! A19 A(1,7,11) 110.3841 -DE/DX = 0.0 ! ! A20 A(6,7,8) 111.1862 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6192 -DE/DX = 0.0 ! ! A22 A(8,7,11) 113.3623 -DE/DX = 0.0 ! ! A23 A(7,8,9) 116.1358 -DE/DX = 0.0 ! ! A24 A(7,8,12) 118.5909 -DE/DX = 0.0 ! ! A25 A(9,8,12) 125.2338 -DE/DX = 0.0 ! ! A26 A(4,9,8) 115.1134 -DE/DX = 0.0 ! ! A27 A(4,9,13) 119.1182 -DE/DX = 0.0 ! ! A28 A(8,9,13) 125.7454 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.4164 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.5851 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A32 A(6,17,18) 123.4292 -DE/DX = 0.0 ! ! A33 A(6,17,19) 123.6929 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8765 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 106.9622 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -3.9227 -DE/DX = 0.0 ! ! D3 D(2,1,7,6) -58.4869 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 57.7481 -DE/DX = 0.0 ! ! D5 D(2,1,7,11) 179.8557 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) -173.4139 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -57.1789 -DE/DX = 0.0 ! ! D8 D(3,1,7,11) 64.9288 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 63.5584 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -52.9816 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) -175.6716 -DE/DX = 0.0 ! ! D12 D(2,4,5,6) -62.6884 -DE/DX = 0.0 ! ! D13 D(2,4,5,14) 117.7418 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D15 D(9,4,5,14) -125.2992 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -175.9452 -DE/DX = 0.0 ! ! D17 D(10,4,5,14) 4.4851 -DE/DX = 0.0 ! ! D18 D(2,4,9,8) 62.776 -DE/DX = 0.0 ! ! D19 D(2,4,9,13) -115.5788 -DE/DX = 0.0 ! ! D20 D(5,4,9,8) -52.3276 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) 129.3176 -DE/DX = 0.0 ! ! D22 D(10,4,9,8) 178.1604 -DE/DX = 0.0 ! ! D23 D(10,4,9,13) -0.1944 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -6.233 -DE/DX = 0.0 ! ! D25 D(4,5,6,17) 173.0527 -DE/DX = 0.0 ! ! D26 D(14,5,6,7) 173.32 -DE/DX = 0.0 ! ! D27 D(14,5,6,17) -7.3943 -DE/DX = 0.0 ! ! D28 D(4,5,14,15) -0.6043 -DE/DX = 0.0 ! ! D29 D(4,5,14,16) 179.4459 -DE/DX = 0.0 ! ! D30 D(6,5,14,15) 179.8868 -DE/DX = 0.0 ! ! D31 D(6,5,14,16) -0.0629 -DE/DX = 0.0 ! ! D32 D(5,6,7,1) 66.0234 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -45.2132 -DE/DX = 0.0 ! ! D34 D(5,6,7,11) -174.5343 -DE/DX = 0.0 ! ! D35 D(17,6,7,1) -113.2814 -DE/DX = 0.0 ! ! D36 D(17,6,7,8) 135.482 -DE/DX = 0.0 ! ! D37 D(17,6,7,11) 6.161 -DE/DX = 0.0 ! ! D38 D(5,6,17,18) 0.1162 -DE/DX = 0.0 ! ! D39 D(5,6,17,19) 179.6625 -DE/DX = 0.0 ! ! D40 D(7,6,17,18) 179.3343 -DE/DX = 0.0 ! ! D41 D(7,6,17,19) -1.1194 -DE/DX = 0.0 ! ! D42 D(1,7,8,9) -59.729 -DE/DX = 0.0 ! ! D43 D(1,7,8,12) 118.1045 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 50.6872 -DE/DX = 0.0 ! ! D45 D(6,7,8,12) -131.4792 -DE/DX = 0.0 ! ! D46 D(11,7,8,9) -179.8558 -DE/DX = 0.0 ! ! D47 D(11,7,8,12) -2.0222 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -0.0943 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 178.1348 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -177.7653 -DE/DX = 0.0 ! ! 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1176,-0.00000149,0.00000371,0.00000472,0.00000043,0.00000469,0.0000059 3,0.00000360,0.00000647,-0.00002808,0.00000571,-0.00001761,0.00001265, -0.00001020,0.00000976,0.00000456,0.00000145,0.00000064,0.00000266,-0. 00000046,0.00000055,0.00000253,-0.00000322,0.00000247,-0.00000237,0.00 000071,-0.00000241,0.00000076,-0.00000617,-0.00000187,0.00000368,0.000 00079,0.00000089,-0.00000330,-0.00000026,0.00000074,-0.00000182,0.0000 0621,-0.00000182,-0.00000497,-0.00000092,-0.00000118,0.00000236,-0.000 00141,-0.00000190,0.00000073|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:22:34 2018.