Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5208. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07246 -1.51027 1.19673 C -0.49795 -1.42966 -0.19656 C -1.58971 -0.35773 -0.21626 C -1.10216 0.94289 0.30996 C 0.30425 0.86133 0.84437 C 0.47915 -0.33978 1.71495 H 0.14979 -2.47404 1.67785 H -0.80175 -2.40153 -0.63361 H 0.65452 1.79767 1.31443 H 0.94631 -0.21395 2.68478 S 1.31978 0.48184 -0.69257 O 0.53345 -0.96656 -1.09914 O 2.6845 0.24281 -0.24392 C -1.80571 2.0785 0.31146 H -2.81188 2.15634 -0.07532 H -1.43375 3.01282 0.70483 C -2.82232 -0.60234 -0.66109 H -3.60966 0.13904 -0.68043 H -3.13833 -1.56418 -1.0413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,7) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5302 estimate D2E/DX2 ! ! R5 R(2,8) 1.1081 estimate D2E/DX2 ! ! R6 R(2,12) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,17) 1.333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,14) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,9) 1.1047 estimate D2E/DX2 ! ! R13 R(5,11) 1.8808 estimate D2E/DX2 ! ! R14 R(6,10) 1.0838 estimate D2E/DX2 ! ! R15 R(11,12) 1.6975 estimate D2E/DX2 ! ! R16 R(11,13) 1.4563 estimate D2E/DX2 ! ! R17 R(14,15) 1.0808 estimate D2E/DX2 ! ! R18 R(14,16) 1.0798 estimate D2E/DX2 ! ! R19 R(17,18) 1.0816 estimate D2E/DX2 ! ! R20 R(17,19) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1198 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1115 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.7419 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6204 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.9182 estimate D2E/DX2 ! ! A6 A(1,2,12) 108.9016 estimate D2E/DX2 ! ! A7 A(3,2,8) 114.4392 estimate D2E/DX2 ! ! A8 A(3,2,12) 106.0455 estimate D2E/DX2 ! ! A9 A(8,2,12) 103.3059 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.0031 estimate D2E/DX2 ! ! A11 A(2,3,17) 122.3769 estimate D2E/DX2 ! ! A12 A(4,3,17) 125.6201 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6218 estimate D2E/DX2 ! ! A14 A(3,4,14) 124.8824 estimate D2E/DX2 ! ! A15 A(5,4,14) 122.4933 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0721 estimate D2E/DX2 ! ! A17 A(4,5,9) 113.6408 estimate D2E/DX2 ! ! A18 A(4,5,11) 103.0075 estimate D2E/DX2 ! ! A19 A(6,5,9) 113.3555 estimate D2E/DX2 ! ! A20 A(6,5,11) 104.5247 estimate D2E/DX2 ! ! A21 A(9,5,11) 110.3361 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1314 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.2356 estimate D2E/DX2 ! ! A24 A(5,6,10) 118.5976 estimate D2E/DX2 ! ! A25 A(5,11,12) 96.7632 estimate D2E/DX2 ! ! A26 A(5,11,13) 106.6995 estimate D2E/DX2 ! ! A27 A(12,11,13) 111.5821 estimate D2E/DX2 ! ! A28 A(2,12,11) 116.9982 estimate D2E/DX2 ! ! A29 A(4,14,15) 123.4444 estimate D2E/DX2 ! ! A30 A(4,14,16) 123.6783 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.8759 estimate D2E/DX2 ! ! A32 A(3,17,18) 123.5917 estimate D2E/DX2 ! ! A33 A(3,17,19) 123.4154 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9928 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.2726 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.0904 estimate D2E/DX2 ! ! D3 D(6,1,2,12) 62.7934 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 129.5013 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.1357 estimate D2E/DX2 ! ! D6 D(7,1,2,12) -115.4327 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1933 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -177.6005 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 178.2838 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 53.3573 estimate D2E/DX2 ! ! D12 D(1,2,3,17) -126.6206 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -176.7411 estimate D2E/DX2 ! ! D14 D(8,2,3,17) 3.2809 estimate D2E/DX2 ! ! D15 D(12,2,3,4) -63.5531 estimate D2E/DX2 ! ! D16 D(12,2,3,17) 116.4689 estimate D2E/DX2 ! ! D17 D(1,2,12,11) -53.786 estimate D2E/DX2 ! ! D18 D(3,2,12,11) 62.9355 estimate D2E/DX2 ! ! D19 D(8,2,12,11) -176.3746 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -4.9888 estimate D2E/DX2 ! ! D21 D(2,3,4,14) 174.4401 estimate D2E/DX2 ! ! D22 D(17,3,4,5) 174.9882 estimate D2E/DX2 ! ! D23 D(17,3,4,14) -5.5828 estimate D2E/DX2 ! ! D24 D(2,3,17,18) 179.7619 estimate D2E/DX2 ! ! D25 D(2,3,17,19) -0.2921 estimate D2E/DX2 ! ! D26 D(4,3,17,18) -0.2129 estimate D2E/DX2 ! ! D27 D(4,3,17,19) 179.7331 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -46.0779 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -175.3075 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 65.3208 estimate D2E/DX2 ! ! D31 D(14,4,5,6) 134.4775 estimate D2E/DX2 ! ! D32 D(14,4,5,9) 5.2479 estimate D2E/DX2 ! ! D33 D(14,4,5,11) -114.1238 estimate D2E/DX2 ! ! D34 D(3,4,14,15) 0.0927 estimate D2E/DX2 ! ! D35 D(3,4,14,16) 179.623 estimate D2E/DX2 ! ! D36 D(5,4,14,15) 179.4678 estimate D2E/DX2 ! ! D37 D(5,4,14,16) -1.002 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.6962 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -131.3561 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -179.9228 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -1.9751 estimate D2E/DX2 ! ! D42 D(11,5,6,1) -59.7298 estimate D2E/DX2 ! ! D43 D(11,5,6,10) 118.2179 estimate D2E/DX2 ! ! D44 D(4,5,11,12) -59.0463 estimate D2E/DX2 ! ! D45 D(4,5,11,13) -174.0261 estimate D2E/DX2 ! ! D46 D(6,5,11,12) 57.1242 estimate D2E/DX2 ! ! D47 D(6,5,11,13) -57.8557 estimate D2E/DX2 ! ! D48 D(9,5,11,12) 179.3167 estimate D2E/DX2 ! ! D49 D(9,5,11,13) 64.3369 estimate D2E/DX2 ! ! D50 D(5,11,12,2) -2.9589 estimate D2E/DX2 ! ! D51 D(13,11,12,2) 108.0243 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072464 -1.510273 1.196726 2 6 0 -0.497946 -1.429658 -0.196558 3 6 0 -1.589713 -0.357725 -0.216256 4 6 0 -1.102163 0.942889 0.309961 5 6 0 0.304252 0.861330 0.844372 6 6 0 0.479154 -0.339775 1.714946 7 1 0 0.149794 -2.474035 1.677854 8 1 0 -0.801749 -2.401529 -0.633607 9 1 0 0.654523 1.797665 1.314428 10 1 0 0.946312 -0.213950 2.684779 11 16 0 1.319781 0.481835 -0.692567 12 8 0 0.533448 -0.966562 -1.099137 13 8 0 2.684504 0.242805 -0.243922 14 6 0 -1.805705 2.078502 0.311456 15 1 0 -2.811875 2.156340 -0.075320 16 1 0 -1.433754 3.012818 0.704830 17 6 0 -2.822316 -0.602336 -0.661085 18 1 0 -3.609664 0.139039 -0.680429 19 1 0 -3.138326 -1.564179 -1.041295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467330 1.530158 0.000000 4 C 2.860787 2.500124 1.485330 0.000000 5 C 2.408813 2.641152 2.489604 1.506735 0.000000 6 C 1.343136 2.407575 2.830207 2.473818 1.493701 7 H 1.079954 2.241364 3.330511 3.887660 3.441396 8 H 2.215560 1.108080 2.229844 3.487936 3.748854 9 H 3.360818 3.745247 3.467751 2.196712 1.104702 10 H 2.158325 3.444696 3.855917 3.342796 2.226110 11 S 3.015580 2.684020 3.065434 2.661474 1.880824 12 O 2.403979 1.446679 2.378650 2.882149 2.677862 13 O 3.459986 3.595464 4.316287 3.890469 2.689341 14 C 4.146146 3.778293 2.502066 1.335886 2.493477 15 H 4.835449 4.269467 2.798940 2.131671 3.497589 16 H 4.792599 4.628588 3.497611 2.133185 2.769303 17 C 3.557466 2.510566 1.333048 2.507903 3.766185 18 H 4.449945 3.518200 2.131298 2.813291 4.262096 19 H 3.914181 2.775479 2.129418 3.501034 4.614128 6 7 8 9 10 6 C 0.000000 7 H 2.159842 0.000000 8 H 3.377461 2.500709 0.000000 9 H 2.181701 4.316741 4.852710 0.000000 10 H 1.083810 2.599293 4.341993 2.451448 0.000000 11 S 2.679145 3.965468 3.580245 2.490383 3.468438 12 O 2.883552 3.182977 2.014597 3.671635 3.880065 13 O 3.006681 4.183204 4.392985 2.994473 3.436164 14 C 3.610876 5.139709 4.687403 2.671618 4.296696 15 H 4.501835 5.769357 5.012630 3.751795 5.230716 16 H 3.989916 5.793096 5.613020 2.491808 4.471794 17 C 4.076048 4.219873 2.705650 4.663804 5.054523 18 H 4.762932 5.150066 3.786960 4.991371 5.675046 19 H 4.709797 4.362722 2.515344 5.589019 5.691310 11 12 13 14 15 11 S 0.000000 12 O 1.697490 0.000000 13 O 1.456326 2.611705 0.000000 14 C 3.650489 4.090700 4.882643 0.000000 15 H 4.500616 4.689553 5.822390 1.080756 0.000000 16 H 3.992562 4.791622 5.053034 1.079832 1.800391 17 C 4.281750 3.403778 5.586891 3.027578 2.820199 18 H 4.941365 4.308485 6.310139 2.828360 2.252138 19 H 4.917571 3.720540 6.148686 4.107912 3.857712 16 17 18 19 16 H 0.000000 17 C 4.106479 0.000000 18 H 3.861623 1.081632 0.000000 19 H 5.186851 1.081464 1.803700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171634 -1.342795 1.361070 2 6 0 -0.399877 -1.460644 -0.029107 3 6 0 -1.522162 -0.432235 -0.184779 4 6 0 -1.072790 0.939283 0.166235 5 6 0 0.335015 0.968450 0.702412 6 6 0 0.543947 -0.103599 1.721333 7 1 0 0.276451 -2.233113 1.963274 8 1 0 -0.675146 -2.489462 -0.335050 9 1 0 0.657736 1.967682 1.045562 10 1 0 1.006583 0.160765 2.665116 11 16 0 1.362183 0.421505 -0.775179 12 8 0 0.618340 -1.089496 -0.987420 13 8 0 2.732926 0.282245 -0.303420 14 6 0 -1.808868 2.044726 0.022102 15 1 0 -2.816593 2.042596 -0.368435 16 1 0 -1.464363 3.032600 0.289420 17 6 0 -2.746861 -0.768004 -0.590227 18 1 0 -3.555299 -0.058403 -0.703466 19 1 0 -3.034663 -1.779837 -0.841081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586143 0.9800169 0.8654242 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.324341845876 -2.537515376312 2.572050353074 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.755657331644 -2.760216822113 -0.055004484730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.876468992080 -0.816804889267 -0.349182106334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.027278952011 1.774987448176 0.314138227223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.633086025607 1.830105566262 1.327366074181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.027911598835 -0.195773452845 3.252848714300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.522417448393 -4.219971854919 3.710050241318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.275840360062 -4.704402067857 -0.633151851502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.242941111158 3.718380092655 1.975826534895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.902165606538 0.303801060174 5.036338887886 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 S11 Shell 11 SPD 6 bf 29 - 37 2.574153014739 0.796529307318 -1.464875071918 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 O12 Shell 12 SP 6 bf 38 - 41 1.168493714815 -2.058848690754 -1.865953663023 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 O13 Shell 13 SP 6 bf 42 - 45 5.164482495038 0.533365538311 -0.573381147898 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 C14 Shell 14 SP 6 bf 46 - 49 -3.418265864496 3.863972315148 0.041767276729 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 -5.322588882929 3.859946532833 -0.696241827498 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 -2.767245280702 5.730783281135 0.546923595058 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 -5.190815804268 -1.451316646394 -1.115366507918 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 -6.718541405182 -0.110365305778 -1.329358546933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.734681306786 -3.363404291722 -1.589412674319 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 351.1734415568 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) = -0.340755645527E-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 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.19161 -0.22655 0.03595 0.32416 -0.27285 2 1PX 0.00324 0.02583 0.00741 0.05074 0.03429 3 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00586 4 1PZ -0.06054 0.06893 -0.05414 0.05778 0.03309 5 2 C 1S 0.22293 -0.32550 0.17721 -0.07366 -0.27300 6 1PX 0.05900 -0.01535 0.15951 0.05566 0.11696 7 1PY 0.08898 -0.07974 -0.00086 -0.02023 0.02430 8 1PZ 0.00224 0.00286 -0.10441 0.16072 -0.10325 9 3 C 1S 0.15978 -0.29602 -0.21230 -0.32789 -0.26726 10 1PX 0.07394 -0.06111 0.08492 0.13124 0.07524 11 1PY 0.00953 0.00177 -0.11560 0.01489 0.17243 12 1PZ 0.01981 -0.01756 -0.01636 0.07226 0.01985 13 4 C 1S 0.18088 -0.25031 -0.39908 -0.10794 0.27550 14 1PX 0.06404 -0.00924 0.05190 0.14833 0.02723 15 1PY -0.04654 0.06046 -0.05860 0.01469 0.18061 16 1PZ 0.00804 0.00034 0.00250 0.08049 0.01067 17 5 C 1S 0.28254 -0.14370 -0.20911 0.25280 0.20331 18 1PX 0.01866 0.09708 0.08638 0.03568 -0.06491 19 1PY -0.08847 0.05446 -0.02953 -0.08263 0.06794 20 1PZ -0.04777 -0.01793 0.00582 0.09692 -0.06345 21 6 C 1S 0.21951 -0.17935 -0.07508 0.44034 -0.10300 22 1PX -0.02143 0.05272 0.02061 -0.02707 0.01955 23 1PY -0.00608 0.03977 -0.05354 -0.04936 0.12517 24 1PZ -0.09981 0.05846 0.01509 -0.05464 -0.00960 25 7 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11269 26 8 H 1S 0.05735 -0.10944 0.07013 -0.05403 -0.13484 27 9 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10329 28 10 H 1S 0.05914 -0.04582 -0.03110 0.16723 -0.03250 29 11 S 1S 0.52271 0.27372 0.01970 -0.04630 0.11126 30 1PX 0.08549 0.28455 -0.07520 -0.04459 -0.16270 31 1PY -0.10367 -0.00013 -0.14313 0.07029 -0.05984 32 1PZ 0.16760 0.05538 -0.05255 0.05976 -0.00708 33 1D 0 -0.02359 -0.02222 -0.00832 0.01760 -0.00130 34 1D+1 0.01688 0.03838 0.00011 -0.01601 -0.01562 35 1D-1 0.00404 0.00101 -0.00156 0.00089 0.01183 36 1D+2 0.03965 0.04601 -0.02115 -0.00605 -0.02578 37 1D-2 0.00433 -0.01068 0.02131 -0.00779 0.01261 38 12 O 1S 0.30187 -0.20421 0.59744 -0.29143 0.33791 39 1PX -0.00531 0.12789 -0.06178 0.04110 0.06259 40 1PY 0.10312 0.02654 0.02429 -0.01403 0.10104 41 1PZ 0.11440 -0.09103 0.11138 -0.01315 -0.01643 42 13 O 1S 0.39394 0.49924 -0.10657 -0.10982 -0.21203 43 1PX -0.22908 -0.20618 0.02698 0.02836 0.02804 44 1PY 0.00814 0.02395 -0.02746 0.00739 -0.01475 45 1PZ -0.05210 -0.07471 0.00417 0.02892 0.01700 46 14 C 1S 0.05302 -0.11003 -0.32747 -0.14892 0.31575 47 1PX 0.02904 -0.03232 -0.06588 0.01096 0.08161 48 1PY -0.03302 0.05957 0.10808 0.05634 -0.05359 49 1PZ 0.00513 -0.00531 -0.01398 0.01630 0.01851 50 15 H 1S 0.01412 -0.03952 -0.12413 -0.08159 0.10205 51 16 H 1S 0.01863 -0.03351 -0.11871 -0.04003 0.13767 52 17 C 1S 0.04126 -0.13456 -0.18071 -0.36239 -0.29976 53 1PX 0.03466 -0.07523 -0.04942 -0.09950 -0.09005 54 1PY 0.00759 -0.01711 -0.05174 -0.03613 0.02255 55 1PZ 0.01044 -0.02418 -0.02794 -0.02632 -0.02988 56 18 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 57 19 H 1S 0.01312 -0.04644 -0.05148 -0.13628 -0.13458 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S 0.24803 0.24489 0.21665 -0.10297 0.25125 2 1PX -0.04001 0.11842 -0.02822 0.04040 -0.01314 3 1PY -0.09128 0.10391 -0.04532 0.15794 -0.19300 4 1PZ -0.07244 0.19134 0.01546 0.10689 0.01088 5 2 C 1S 0.29183 -0.28970 -0.08488 -0.18812 -0.09931 6 1PX 0.07920 0.10294 -0.06633 -0.00883 0.18886 7 1PY -0.08096 -0.01529 0.10633 0.16615 -0.10778 8 1PZ 0.05524 0.04109 0.21709 -0.09367 0.13594 9 3 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20156 10 1PX 0.15435 -0.24781 0.07961 0.08616 -0.09536 11 1PY 0.01095 0.03765 0.13279 0.22525 0.14057 12 1PZ 0.05703 -0.05543 0.06823 0.05575 0.02507 13 4 C 1S 0.11716 -0.10238 0.10609 0.23385 0.22382 14 1PX -0.14931 -0.18708 -0.07978 -0.05420 0.16056 15 1PY 0.16491 0.12522 -0.14810 -0.24074 0.06198 16 1PZ -0.02456 -0.02617 -0.08982 -0.00807 0.06815 17 5 C 1S -0.27786 -0.22135 -0.27671 -0.11050 0.12860 18 1PX -0.08634 0.05785 -0.04321 -0.16656 -0.20559 19 1PY 0.04242 -0.05713 -0.09972 -0.10228 0.13841 20 1PZ -0.00638 0.11466 -0.21208 0.11042 -0.12439 21 6 C 1S -0.10846 0.32095 -0.17592 0.16474 -0.22823 22 1PX -0.03163 0.02437 -0.05211 -0.03053 -0.09256 23 1PY -0.16084 -0.17194 -0.23570 -0.00100 -0.12161 24 1PZ 0.03266 0.10170 -0.02541 0.06500 -0.08548 25 7 H 1S 0.12995 0.13042 0.12260 -0.08681 0.21806 26 8 H 1S 0.14673 -0.13529 -0.11756 -0.16164 -0.03249 27 9 H 1S -0.11403 -0.09548 -0.22366 -0.11315 0.07167 28 10 H 1S -0.06109 0.17733 -0.14114 0.09961 -0.19488 29 11 S 1S -0.20619 -0.03208 0.33604 -0.32245 -0.12938 30 1PX 0.16858 0.03546 -0.10737 0.10157 0.00091 31 1PY 0.01831 -0.13370 -0.11965 -0.06575 0.01584 32 1PZ -0.04124 -0.07915 -0.07497 -0.07506 -0.00420 33 1D 0 -0.01030 -0.01021 -0.01493 -0.01354 -0.00674 34 1D+1 0.02131 0.01443 -0.00243 0.01785 -0.00644 35 1D-1 -0.01587 -0.00025 0.00448 -0.00826 0.00345 36 1D+2 0.02619 -0.01917 -0.02394 0.01467 0.00068 37 1D-2 -0.00966 0.01598 0.02020 0.00435 -0.00978 38 12 O 1S -0.01906 0.25618 -0.15525 0.18160 0.10794 39 1PX -0.11372 0.15403 0.20986 -0.02848 0.07192 40 1PY -0.16432 0.06407 0.29280 -0.04510 -0.08718 41 1PZ 0.08133 -0.06981 -0.04285 -0.06748 -0.00154 42 13 O 1S 0.27988 0.00289 -0.27862 0.32380 0.14259 43 1PX 0.01272 0.00890 -0.08904 0.11533 0.08351 44 1PY 0.00491 -0.03309 -0.03330 -0.02637 -0.00355 45 1PZ -0.02166 -0.01507 -0.04762 0.00220 0.01412 46 14 C 1S 0.38117 0.24155 -0.05679 -0.21291 -0.22192 47 1PX 0.01228 -0.06675 -0.01689 0.02969 0.19253 48 1PY -0.01924 0.01886 -0.07954 -0.16617 -0.16779 49 1PZ 0.00508 -0.01461 -0.02971 0.00471 0.05320 50 15 H 1S 0.16386 0.15365 -0.01660 -0.12190 -0.21775 51 16 H 1S 0.16890 0.10719 -0.07690 -0.18138 -0.15681 52 17 C 1S -0.31139 0.27999 -0.15348 -0.17890 0.19394 53 1PX -0.02461 -0.06901 0.06537 0.11077 -0.22049 54 1PY -0.00452 0.03297 0.06530 0.10576 -0.00353 55 1PZ -0.00521 -0.01197 0.03779 0.04717 -0.05149 56 18 H 1S -0.12872 0.17406 -0.07910 -0.10076 0.18508 57 19 H 1S -0.13569 0.12306 -0.12210 -0.16440 0.14046 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S 0.08102 0.02300 0.14490 -0.08115 0.01923 2 1PX -0.01578 -0.14151 -0.00223 -0.15283 0.05493 3 1PY -0.25272 0.07590 -0.20193 -0.10403 0.26528 4 1PZ 0.25049 -0.09407 -0.03631 -0.27463 -0.14066 5 2 C 1S -0.00121 -0.01458 -0.11652 0.14776 -0.06287 6 1PX -0.24594 -0.20077 0.13359 0.00124 0.13953 7 1PY -0.17968 0.15782 0.03242 -0.26874 -0.03131 8 1PZ -0.04042 0.21669 0.12643 0.24840 0.03862 9 3 C 1S 0.14454 0.03848 0.15614 -0.07248 0.02417 10 1PX -0.08717 0.07218 -0.19029 -0.07091 -0.32627 11 1PY -0.15179 -0.24180 0.12801 0.10721 -0.12431 12 1PZ -0.03867 0.07899 -0.00717 0.14029 -0.05215 13 4 C 1S 0.03635 -0.10328 -0.17992 0.05335 -0.01230 14 1PX 0.01648 0.18619 -0.06558 -0.20771 -0.08134 15 1PY 0.11752 0.02600 -0.18730 -0.01898 0.23687 16 1PZ 0.02516 0.15309 -0.04298 0.07818 0.08043 17 5 C 1S 0.04723 0.08013 0.19701 0.00159 -0.02573 18 1PX -0.01371 -0.17817 0.24310 0.02538 0.00694 19 1PY 0.29316 -0.01636 0.11530 -0.08683 -0.05117 20 1PZ 0.04293 0.10261 0.05710 0.31830 0.06020 21 6 C 1S 0.01008 -0.06690 -0.14952 0.06254 0.01123 22 1PX 0.06777 -0.16309 0.00726 0.01638 -0.09720 23 1PY 0.02702 0.03020 0.05774 0.32794 -0.13630 24 1PZ 0.28446 -0.15452 -0.17361 -0.02806 -0.26965 25 7 H 1S 0.25955 -0.06971 0.17033 -0.09268 -0.19112 26 8 H 1S 0.15762 -0.10547 -0.13058 0.19591 -0.04838 27 9 H 1S 0.19784 0.01935 0.22350 0.01194 -0.03186 28 10 H 1S 0.18739 -0.15977 -0.16310 0.07776 -0.21296 29 11 S 1S 0.06422 -0.17379 -0.12012 -0.01214 -0.01958 30 1PX 0.04140 -0.05318 -0.04637 0.10783 0.14761 31 1PY -0.01129 -0.23612 0.05981 -0.23034 0.01382 32 1PZ -0.13038 -0.12904 0.13693 -0.09824 0.06163 33 1D 0 -0.01158 -0.02225 0.02193 -0.01176 0.00373 34 1D+1 0.01350 0.00039 -0.01134 0.01215 0.00877 35 1D-1 0.01993 0.00935 0.01260 -0.00818 -0.01505 36 1D+2 -0.00870 -0.03392 -0.02055 -0.02742 0.01346 37 1D-2 -0.00108 0.02227 -0.00304 -0.00160 -0.01883 38 12 O 1S 0.14178 0.06421 0.09134 0.01198 0.03507 39 1PX 0.12367 0.23746 0.06393 0.33645 0.09005 40 1PY 0.01815 0.27137 -0.07912 0.01586 -0.21529 41 1PZ -0.26669 -0.15139 0.02553 -0.01966 0.10023 42 13 O 1S -0.04287 0.22751 0.09115 -0.08789 -0.15051 43 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44 45 41 1PZ 1.56972 42 13 O 1S 0.00000 1.88294 43 1PX 0.00000 0.00000 1.34706 44 1PY 0.00000 0.00000 0.00000 1.68038 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.74874 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 14 C 1S 1.12113 47 1PX 0.00000 1.11269 48 1PY 0.00000 0.00000 1.07475 49 1PZ 0.00000 0.00000 0.00000 1.07556 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83498 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 0.83813 52 17 C 1S 0.00000 1.12109 53 1PX 0.00000 0.00000 1.04333 54 1PY 0.00000 0.00000 0.00000 1.14201 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01356 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 0.84069 57 19 H 1S 0.00000 0.84098 Gross orbital populations: 1 1 1 C 1S 1.12563 2 1PX 1.05472 3 1PY 1.05586 4 1PZ 1.03296 5 2 C 1S 1.09976 6 1PX 0.84700 7 1PY 1.02017 8 1PZ 0.87115 9 3 C 1S 1.11204 10 1PX 0.97907 11 1PY 0.97447 12 1PZ 0.98294 13 4 C 1S 1.08865 14 1PX 0.92476 15 1PY 0.94847 16 1PZ 0.94807 17 5 C 1S 1.13462 18 1PX 1.06509 19 1PY 1.11799 20 1PZ 1.10516 21 6 C 1S 1.11020 22 1PX 0.97543 23 1PY 0.95555 24 1PZ 1.02086 25 7 H 1S 0.83076 26 8 H 1S 0.85079 27 9 H 1S 0.81845 28 10 H 1S 0.84567 29 11 S 1S 1.85332 30 1PX 0.74006 31 1PY 0.81343 32 1PZ 1.04203 33 1D 0 0.04943 34 1D+1 0.09375 35 1D-1 0.02413 36 1D+2 0.08250 37 1D-2 0.11417 38 12 O 1S 1.87986 39 1PX 1.57593 40 1PY 1.54740 41 1PZ 1.56972 42 13 O 1S 1.88294 43 1PX 1.34706 44 1PY 1.68038 45 1PZ 1.74874 46 14 C 1S 1.12113 47 1PX 1.11269 48 1PY 1.07475 49 1PZ 1.07556 50 15 H 1S 0.83498 51 16 H 1S 0.83813 52 17 C 1S 1.12109 53 1PX 1.04333 54 1PY 1.14201 55 1PZ 1.01356 56 18 H 1S 0.84069 57 19 H 1S 0.84098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909953 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062045 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818446 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845671 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812811 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572910 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659109 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384126 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834982 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838125 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319982 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840688 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840985 Mulliken charges: 1 1 C -0.269169 2 C 0.161926 3 C -0.048512 4 C 0.090047 5 C -0.422856 6 C -0.062045 7 H 0.169238 8 H 0.149208 9 H 0.181554 10 H 0.154329 11 S 1.187189 12 O -0.572910 13 O -0.659109 14 C -0.384126 15 H 0.165018 16 H 0.161875 17 C -0.319982 18 H 0.159312 19 H 0.159015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099931 2 C 0.311134 3 C -0.048512 4 C 0.090047 5 C -0.241303 6 C 0.092284 11 S 1.187189 12 O -0.572910 13 O -0.659109 14 C -0.057233 17 C -0.001655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6799 Y= 1.0856 Z= 0.5269 Tot= 3.8727 N-N= 3.511734415568D+02 E-N=-6.303171347506D+02 KE=-3.450136819082D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174525 -0.998867 2 O -1.114169 -0.984179 3 O -1.041109 -0.954158 4 O -1.010753 -0.992524 5 O -0.992460 -0.951948 6 O -0.904434 -0.877252 7 O -0.867468 -0.847380 8 O -0.801891 -0.734900 9 O -0.784103 -0.743126 10 O -0.712938 -0.711400 11 O -0.646226 -0.616855 12 O -0.640342 -0.558879 13 O -0.613168 -0.600641 14 O -0.600920 -0.537826 15 O -0.560756 -0.515342 16 O -0.549541 -0.450930 17 O -0.531068 -0.498980 18 O -0.525146 -0.499892 19 O -0.509946 -0.482191 20 O -0.484439 -0.402328 21 O -0.478047 -0.417303 22 O -0.474191 -0.393831 23 O -0.455945 -0.424801 24 O -0.436663 -0.417009 25 O -0.410877 -0.335314 26 O -0.400346 -0.293956 27 O -0.386195 -0.371319 28 O -0.366422 -0.359737 29 O -0.324178 -0.277814 30 V -0.011855 -0.278363 31 V -0.003018 -0.160075 32 V 0.013912 -0.209972 33 V 0.030767 -0.193803 34 V 0.046092 -0.141015 35 V 0.055480 -0.241736 36 V 0.111753 -0.212616 37 V 0.114670 -0.157875 38 V 0.126394 -0.216734 39 V 0.131042 -0.219391 40 V 0.135314 -0.214505 41 V 0.146369 -0.230085 42 V 0.184427 -0.243679 43 V 0.188304 -0.242813 44 V 0.194497 -0.178808 45 V 0.198028 -0.201193 46 V 0.202576 -0.146672 47 V 0.204927 -0.167545 48 V 0.205647 -0.227097 49 V 0.208905 -0.166617 50 V 0.211215 -0.218873 51 V 0.213725 -0.220985 52 V 0.215730 -0.260660 53 V 0.217627 -0.247156 54 V 0.226177 -0.246900 55 V 0.226773 -0.129017 56 V 0.231197 -0.117463 57 V 0.265778 -0.035470 Total kinetic energy from orbitals=-3.450136819082D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027510 0.000024908 -0.000040225 2 6 0.000001488 0.000035315 -0.000051131 3 6 -0.000119630 -0.000034894 -0.000029410 4 6 -0.000028362 0.000005405 -0.000028934 5 6 -0.000000077 0.000018535 -0.000030597 6 6 -0.000004857 0.000003338 -0.000029811 7 1 0.000004053 0.000005167 -0.000006531 8 1 0.000003262 0.000006028 -0.000004505 9 1 -0.000002552 -0.000000243 -0.000003799 10 1 -0.000000338 0.000000732 -0.000002133 11 16 0.000239511 -0.000029216 0.000089308 12 8 -0.000016051 0.000100487 -0.000047872 13 8 -0.000184197 -0.000086471 0.000052798 14 6 -0.000016158 -0.000009176 -0.000040162 15 1 0.000006645 -0.000003343 0.000000066 16 1 -0.000003746 -0.000001922 -0.000006647 17 6 0.000064531 -0.000020472 0.000144427 18 1 0.000021686 -0.000018313 0.000017800 19 1 0.000007283 0.000004136 0.000017358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239511 RMS 0.000056094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150665 RMS 0.000050036 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.08371274D-05 EMin= 8.47236771D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00594091 RMS(Int)= 0.00001378 Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R4 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89112 R5 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R6 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R7 2.80687 0.00000 0.00000 -0.00020 -0.00021 2.80666 R8 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R10 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R11 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R13 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R14 2.04810 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R16 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R19 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R20 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 A1 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A2 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A3 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A4 1.89578 -0.00005 0.00000 -0.00107 -0.00107 1.89471 A5 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A6 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A7 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A8 1.85084 0.00012 0.00000 0.00087 0.00086 1.85171 A9 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A10 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A11 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19248 0.00002 0.00000 0.00028 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A14 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A15 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A16 1.93857 -0.00002 0.00000 0.00029 0.00029 1.93886 A17 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A18 1.79782 0.00010 0.00000 0.00124 0.00124 1.79906 A19 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A20 1.82430 -0.00010 0.00000 -0.00165 -0.00165 1.82265 A21 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92561 A22 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A23 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A26 1.86226 -0.00009 0.00000 -0.00075 -0.00074 1.86151 A27 1.94747 -0.00002 0.00000 -0.00112 -0.00112 1.94635 A28 2.04200 -0.00004 0.00000 0.00016 0.00015 2.04215 A29 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A30 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A32 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A33 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A34 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 D1 -0.91233 -0.00002 0.00000 0.00119 0.00119 -0.91114 D2 3.10826 0.00003 0.00000 0.00213 0.00213 3.11039 D3 1.09595 0.00006 0.00000 0.00172 0.00172 1.09767 D4 2.26022 -0.00004 0.00000 -0.00112 -0.00112 2.25911 D5 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D6 -2.01468 0.00004 0.00000 -0.00058 -0.00058 -2.01526 D7 0.00337 -0.00002 0.00000 -0.00413 -0.00413 -0.00076 D8 -3.09971 -0.00001 0.00000 -0.00157 -0.00157 -3.10128 D9 3.11164 0.00000 0.00000 -0.00165 -0.00165 3.10999 D10 0.00855 0.00001 0.00000 0.00091 0.00091 0.00946 D11 0.93126 0.00006 0.00000 0.00550 0.00550 0.93676 D12 -2.20995 0.00007 0.00000 0.00768 0.00768 -2.20226 D13 -3.08471 0.00002 0.00000 0.00473 0.00473 -3.07999 D14 0.05726 0.00003 0.00000 0.00691 0.00691 0.06417 D15 -1.10921 0.00010 0.00000 0.00539 0.00539 -1.10382 D16 2.03277 0.00010 0.00000 0.00757 0.00757 2.04034 D17 -0.93874 0.00003 0.00000 0.00599 0.00599 -0.93275 D18 1.09843 0.00000 0.00000 0.00528 0.00528 1.10371 D19 -3.07832 0.00005 0.00000 0.00561 0.00561 -3.07270 D20 -0.08707 -0.00007 0.00000 -0.00787 -0.00787 -0.09494 D21 3.04455 -0.00005 0.00000 -0.00535 -0.00535 3.03920 D22 3.05412 -0.00008 0.00000 -0.01014 -0.01014 3.04398 D23 -0.09744 -0.00006 0.00000 -0.00762 -0.00762 -0.10506 D24 3.13744 -0.00002 0.00000 -0.00168 -0.00168 3.13575 D25 -0.00510 0.00001 0.00000 -0.00088 -0.00088 -0.00597 D26 -0.00372 -0.00001 0.00000 0.00081 0.00081 -0.00291 D27 3.13693 0.00001 0.00000 0.00161 0.00161 3.13855 D28 -0.80421 0.00003 0.00000 0.00502 0.00502 -0.79920 D29 -3.05969 0.00004 0.00000 0.00454 0.00454 -3.05516 D30 1.14006 -0.00003 0.00000 0.00387 0.00386 1.14393 D31 2.34707 0.00002 0.00000 0.00257 0.00257 2.34965 D32 0.09159 0.00002 0.00000 0.00209 0.00209 0.09369 D33 -1.99184 -0.00005 0.00000 0.00142 0.00142 -1.99042 D34 0.00162 -0.00001 0.00000 -0.00142 -0.00142 0.00020 D35 3.13501 -0.00001 0.00000 -0.00126 -0.00126 3.13376 D36 3.13230 0.00001 0.00000 0.00133 0.00133 3.13363 D37 -0.01749 0.00001 0.00000 0.00150 0.00150 -0.01599 D38 0.88481 0.00003 0.00000 0.00165 0.00165 0.88647 D39 -2.29260 0.00002 0.00000 -0.00073 -0.00073 -2.29333 D40 -3.14025 0.00003 0.00000 0.00209 0.00209 -3.13816 D41 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03477 D42 -1.04248 -0.00003 0.00000 0.00095 0.00095 -1.04153 D43 2.06329 -0.00004 0.00000 -0.00144 -0.00143 2.06186 D44 -1.03055 0.00009 0.00000 0.00505 0.00505 -1.02550 D45 -3.03733 0.00013 0.00000 0.00658 0.00658 -3.03074 D46 0.99700 0.00007 0.00000 0.00522 0.00522 1.00223 D47 -1.00977 0.00010 0.00000 0.00676 0.00676 -1.00301 D48 3.12967 0.00002 0.00000 0.00432 0.00433 3.13399 D49 1.12289 0.00005 0.00000 0.00586 0.00586 1.12875 D50 -0.05164 -0.00006 0.00000 -0.00781 -0.00781 -0.05945 D51 1.88538 -0.00015 0.00000 -0.00910 -0.00910 1.87628 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023084 0.001800 NO RMS Displacement 0.005939 0.001200 NO Predicted change in Energy=-5.424638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073808 -1.510524 1.192022 2 6 0 -0.496487 -1.427211 -0.201136 3 6 0 -1.589874 -0.357204 -0.216528 4 6 0 -1.101644 0.944128 0.306971 5 6 0 0.303537 0.862010 0.845054 6 6 0 0.476846 -0.340425 1.714076 7 1 0 0.151943 -2.475300 1.670958 8 1 0 -0.799267 -2.398261 -0.640695 9 1 0 0.652528 1.797747 1.317238 10 1 0 0.942129 -0.216081 2.684998 11 16 0 1.324812 0.483387 -0.687996 12 8 0 0.534288 -0.960359 -1.102593 13 8 0 2.685532 0.235462 -0.232336 14 6 0 -1.804683 2.080047 0.305794 15 1 0 -2.810249 2.157715 -0.082558 16 1 0 -1.432881 3.014823 0.698194 17 6 0 -2.824611 -0.604541 -0.653482 18 1 0 -3.613542 0.135194 -0.668214 19 1 0 -3.141164 -1.567405 -1.030593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507669 0.000000 3 C 2.466170 1.529917 0.000000 4 C 2.861873 2.499527 1.485222 0.000000 5 C 2.408750 2.641038 2.489667 1.506921 0.000000 6 C 1.343173 2.407596 2.828222 2.474197 1.493681 7 H 1.079944 2.241359 3.329093 3.889014 3.441328 8 H 2.215668 1.108073 2.229550 3.487272 3.748732 9 H 3.360841 3.745137 3.467652 2.196912 1.104697 10 H 2.158365 3.444738 3.853544 3.343367 2.226088 11 S 3.012501 2.684129 3.069897 2.662692 1.880585 12 O 2.404159 1.446745 2.379279 2.879273 2.677238 13 O 3.449401 3.590362 4.316317 3.890470 2.688351 14 C 4.148051 3.777461 2.501830 1.335881 2.493794 15 H 4.837181 4.268402 2.798586 2.131633 3.497854 16 H 4.795075 4.627882 3.497417 2.133202 2.769715 17 C 3.553522 2.510292 1.332922 2.507880 3.765859 18 H 4.445831 3.517855 2.131128 2.813359 4.261660 19 H 3.908874 2.775242 2.129270 3.500931 4.613683 6 7 8 9 10 6 C 0.000000 7 H 2.159888 0.000000 8 H 3.377588 2.500895 0.000000 9 H 2.181770 4.316785 4.852596 0.000000 10 H 1.083807 2.599373 4.342188 2.451558 0.000000 11 S 2.677249 3.961581 3.580202 2.490074 3.465946 12 O 2.884657 3.183367 2.014765 3.671064 3.881511 13 O 2.999743 4.170112 4.387149 2.995833 3.428437 14 C 3.612107 5.142300 4.686357 2.672190 4.298580 15 H 4.502620 5.771848 5.011236 3.752310 5.232075 16 H 3.992087 5.796498 5.612091 2.492673 4.475131 17 C 4.071205 4.214574 2.705479 4.663177 5.048235 18 H 4.757393 5.144441 3.786726 4.990536 5.667588 19 H 4.704113 4.355135 2.515318 5.588260 5.683746 11 12 13 14 15 11 S 0.000000 12 O 1.697417 0.000000 13 O 1.456246 2.610592 0.000000 14 C 3.651120 4.086369 4.884067 0.000000 15 H 4.502072 4.684953 5.824182 1.080746 0.000000 16 H 3.991811 4.786926 5.054904 1.079824 1.800375 17 C 4.289812 3.407419 5.589691 3.027784 2.820677 18 H 4.950653 4.312008 6.314932 2.828977 2.253634 19 H 4.926263 3.725940 6.151254 4.108043 3.858082 16 17 18 19 16 H 0.000000 17 C 4.106548 0.000000 18 H 3.861944 1.081590 0.000000 19 H 5.186882 1.081446 1.803692 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173960 -1.345279 1.354276 2 6 0 -0.399193 -1.459307 -0.035529 3 6 0 -1.523415 -0.432364 -0.184392 4 6 0 -1.073206 0.939304 0.164496 5 6 0 0.334032 0.968138 0.702696 6 6 0 0.542851 -0.106339 1.719051 7 1 0 0.280508 -2.237376 1.953517 8 1 0 -0.673651 -2.487385 -0.344645 9 1 0 0.655730 1.966770 1.048530 10 1 0 1.004761 0.155891 2.663779 11 16 0 1.365212 0.424224 -0.772913 12 8 0 0.617056 -1.083274 -0.994127 13 8 0 2.732819 0.276771 -0.294832 14 6 0 -1.809169 2.044712 0.019551 15 1 0 -2.816761 2.042389 -0.371299 16 1 0 -1.464679 3.032737 0.286297 17 6 0 -2.750598 -0.769744 -0.580470 18 1 0 -3.560834 -0.061266 -0.687300 19 1 0 -3.039033 -1.782035 -0.828661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619869 0.9798709 0.8647313 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 351.2048532191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000759 0.000006 0.000018 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) = -0.340830371237E-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 6 -0.000156704 0.000045286 0.000129372 2 6 0.000149771 -0.000106863 -0.000101169 3 6 0.000008105 0.000040633 -0.000109998 4 6 0.000014996 0.000026376 0.000233983 5 6 -0.000125937 0.000120208 -0.000092192 6 6 0.000142475 -0.000107645 -0.000027827 7 1 0.000024552 0.000000431 -0.000006673 8 1 0.000030641 -0.000001637 -0.000018046 9 1 -0.000044172 0.000005607 0.000004548 10 1 -0.000021422 -0.000002376 0.000011803 11 16 0.000058278 -0.000092276 -0.000024501 12 8 -0.000080840 0.000112825 -0.000025400 13 8 0.000023983 -0.000015824 0.000029962 14 6 0.000040950 0.000013419 -0.000062457 15 1 0.000009114 0.000000237 -0.000021655 16 1 0.000000157 -0.000000055 -0.000013181 17 6 -0.000077917 -0.000041626 0.000110465 18 1 0.000002291 -0.000002038 -0.000001892 19 1 0.000001677 0.000005318 -0.000015141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233983 RMS 0.000071796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088027 RMS 0.000028964 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= -7.47D-06 DEPred=-5.42D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 5.0454D-01 9.8269D-02 Trust test= 1.38D+00 RLast= 3.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00406 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14080 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18168 0.20773 0.21706 Eigenvalues --- 0.24998 0.25032 0.28139 0.29057 0.30021 Eigenvalues --- 0.31330 0.32310 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35801 0.35820 0.35903 0.36000 Eigenvalues --- 0.36014 0.37185 0.51683 0.58137 0.59140 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.55915233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60897 -0.60897 Iteration 1 RMS(Cart)= 0.00700032 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R4 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R5 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R6 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.51886 0.00004 -0.00015 0.00018 0.00003 2.51889 R9 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R11 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R12 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R13 3.55379 0.00005 -0.00027 0.00018 -0.00010 3.55369 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 R16 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R17 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R18 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R19 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R20 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 A1 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A2 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A3 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A4 1.89471 -0.00006 -0.00065 -0.00127 -0.00192 1.89278 A5 2.00589 0.00001 0.00011 0.00021 0.00033 2.00621 A6 1.90085 0.00002 0.00010 0.00106 0.00116 1.90201 A7 1.99723 0.00002 -0.00007 0.00037 0.00031 1.99754 A8 1.85171 0.00001 0.00053 -0.00002 0.00050 1.85221 A9 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A10 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A11 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A12 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93886 0.00000 0.00017 0.00039 0.00056 1.93942 A17 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A18 1.79906 0.00004 0.00075 0.00040 0.00115 1.80020 A19 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A20 1.82265 -0.00005 -0.00101 -0.00085 -0.00185 1.82079 A21 1.92561 0.00002 -0.00007 0.00025 0.00018 1.92580 A22 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A26 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A27 1.94635 0.00001 -0.00068 0.00018 -0.00049 1.94586 A28 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 A29 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A30 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A31 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A32 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A33 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A34 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 D1 -0.91114 -0.00003 0.00072 -0.00198 -0.00125 -0.91240 D2 3.11039 -0.00002 0.00130 -0.00155 -0.00026 3.11014 D3 1.09767 -0.00004 0.00105 -0.00212 -0.00108 1.09659 D4 2.25911 0.00000 -0.00068 -0.00019 -0.00086 2.25824 D5 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00241 D6 -2.01526 0.00000 -0.00035 -0.00033 -0.00069 -2.01595 D7 -0.00076 0.00005 -0.00251 0.00163 -0.00088 -0.00164 D8 -3.10128 0.00002 -0.00095 -0.00011 -0.00106 -3.10234 D9 3.10999 0.00000 -0.00101 -0.00029 -0.00130 3.10869 D10 0.00946 -0.00002 0.00055 -0.00203 -0.00148 0.00798 D11 0.93676 0.00004 0.00335 0.00262 0.00596 0.94273 D12 -2.20226 0.00005 0.00468 0.00512 0.00980 -2.19247 D13 -3.07999 0.00002 0.00288 0.00211 0.00499 -3.07500 D14 0.06417 0.00003 0.00421 0.00461 0.00882 0.07299 D15 -1.10382 0.00003 0.00328 0.00202 0.00531 -1.09851 D16 2.04034 0.00004 0.00461 0.00452 0.00914 2.04948 D17 -0.93275 0.00005 0.00365 0.00290 0.00655 -0.92620 D18 1.10371 0.00000 0.00321 0.00193 0.00514 1.10885 D19 -3.07270 0.00003 0.00342 0.00224 0.00566 -3.06705 D20 -0.09494 -0.00002 -0.00479 -0.00277 -0.00756 -0.10250 D21 3.03920 -0.00006 -0.00326 -0.00667 -0.00993 3.02927 D22 3.04398 -0.00003 -0.00617 -0.00537 -0.01154 3.03244 D23 -0.10506 -0.00007 -0.00464 -0.00927 -0.01391 -0.11897 D24 3.13575 0.00000 -0.00102 -0.00124 -0.00227 3.13348 D25 -0.00597 -0.00002 -0.00053 -0.00225 -0.00278 -0.00875 D26 -0.00291 0.00001 0.00049 0.00161 0.00210 -0.00081 D27 3.13855 -0.00001 0.00098 0.00061 0.00159 3.14014 D28 -0.79920 0.00000 0.00305 0.00203 0.00509 -0.79411 D29 -3.05516 0.00000 0.00276 0.00174 0.00450 -3.05066 D30 1.14393 -0.00003 0.00235 0.00142 0.00377 1.14769 D31 2.34965 0.00004 0.00157 0.00583 0.00739 2.35704 D32 0.09369 0.00004 0.00127 0.00553 0.00680 0.10049 D33 -1.99042 0.00001 0.00086 0.00521 0.00607 -1.98435 D34 0.00020 0.00000 -0.00087 0.00107 0.00021 0.00040 D35 3.13376 0.00003 -0.00077 0.00266 0.00190 3.13565 D36 3.13363 -0.00004 0.00081 -0.00319 -0.00238 3.13125 D37 -0.01599 -0.00001 0.00091 -0.00161 -0.00070 -0.01669 D38 0.88647 0.00001 0.00101 -0.00138 -0.00038 0.88608 D39 -2.29333 0.00003 -0.00045 0.00023 -0.00022 -2.29355 D40 -3.13816 -0.00001 0.00127 -0.00147 -0.00020 -3.13835 D41 -0.03477 0.00001 -0.00018 0.00015 -0.00003 -0.03480 D42 -1.04153 -0.00002 0.00058 -0.00157 -0.00099 -1.04253 D43 2.06186 0.00001 -0.00087 0.00004 -0.00083 2.06103 D44 -1.02550 0.00003 0.00307 0.00175 0.00483 -1.02067 D45 -3.03074 0.00001 0.00401 0.00164 0.00565 -3.02509 D46 1.00223 0.00003 0.00318 0.00201 0.00519 1.00742 D47 -1.00301 0.00001 0.00412 0.00190 0.00601 -0.99700 D48 3.13399 0.00003 0.00263 0.00194 0.00457 3.13857 D49 1.12875 0.00001 0.00357 0.00183 0.00540 1.13415 D50 -0.05945 -0.00005 -0.00476 -0.00295 -0.00771 -0.06716 D51 1.87628 -0.00005 -0.00554 -0.00293 -0.00847 1.86780 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028909 0.001800 NO RMS Displacement 0.006999 0.001200 NO Predicted change in Energy=-3.310150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074234 -1.511506 1.187486 2 6 0 -0.494699 -1.424822 -0.206201 3 6 0 -1.590262 -0.356959 -0.216355 4 6 0 -1.101643 0.944887 0.305783 5 6 0 0.302217 0.862346 0.847078 6 6 0 0.475150 -0.342382 1.713413 7 1 0 0.153477 -2.477594 1.663570 8 1 0 -0.795581 -2.394824 -0.649357 9 1 0 0.649102 1.797393 1.322125 10 1 0 0.938354 -0.220175 2.685601 11 16 0 1.329036 0.486457 -0.682873 12 8 0 0.534989 -0.952630 -1.106186 13 8 0 2.686440 0.230951 -0.221543 14 6 0 -1.802580 2.082054 0.298504 15 1 0 -2.806396 2.160337 -0.094214 16 1 0 -1.430206 3.017640 0.688383 17 6 0 -2.827638 -0.607402 -0.644030 18 1 0 -3.618450 0.130380 -0.652916 19 1 0 -3.144522 -1.570950 -1.019091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.464609 1.529932 0.000000 4 C 2.862508 2.499206 1.485321 0.000000 5 C 2.408947 2.641138 2.489793 1.506863 0.000000 6 C 1.343199 2.407738 2.826684 2.474825 1.493925 7 H 1.079936 2.241541 3.327437 3.890025 3.441508 8 H 2.216038 1.108071 2.229777 3.487067 3.748818 9 H 3.361162 3.745228 3.467405 2.196549 1.104677 10 H 2.158376 3.444900 3.851487 3.344023 2.226362 11 S 3.010752 2.684440 3.074295 2.663794 1.880532 12 O 2.405321 1.446788 2.379772 2.876246 2.676483 13 O 3.441676 3.586289 4.316925 3.890674 2.687960 14 C 4.150469 3.776700 2.501788 1.335857 2.493751 15 H 4.839754 4.267300 2.798335 2.131548 3.497754 16 H 4.798500 4.627194 3.497439 2.133223 2.769795 17 C 3.548622 2.510472 1.332939 2.508147 3.765574 18 H 4.440584 3.517958 2.131111 2.813688 4.261148 19 H 3.902936 2.775555 2.129292 3.501155 4.613407 6 7 8 9 10 6 C 0.000000 7 H 2.159881 0.000000 8 H 3.377863 2.501438 0.000000 9 H 2.182201 4.317145 4.852683 0.000000 10 H 1.083809 2.599331 4.342531 2.452206 0.000000 11 S 2.675497 3.958956 3.580070 2.490157 3.463897 12 O 2.885502 3.184747 2.014704 3.670469 3.882891 13 O 2.993755 4.160020 4.382030 2.997898 3.422105 14 C 3.614957 5.145868 4.685609 2.671999 4.302466 15 H 4.505514 5.775903 5.010095 3.752094 5.236159 16 H 3.996350 5.801434 5.611334 2.492821 4.481339 17 C 4.066470 4.208288 2.706319 4.662244 5.041734 18 H 4.751902 5.137614 3.787514 4.989160 5.659774 19 H 4.698721 4.346892 2.516545 5.587362 5.676197 11 12 13 14 15 11 S 0.000000 12 O 1.697256 0.000000 13 O 1.456246 2.610019 0.000000 14 C 3.649117 4.080036 4.883475 0.000000 15 H 4.500021 4.677553 5.823228 1.080741 0.000000 16 H 3.987562 4.779698 5.053748 1.079810 1.800368 17 C 4.298369 3.411748 5.593423 3.028578 2.821901 18 H 4.960374 4.316181 6.320430 2.830479 2.256613 19 H 4.935452 3.732118 6.154921 4.108686 3.859045 16 17 18 19 16 H 0.000000 17 C 4.107197 0.000000 18 H 3.863128 1.081566 0.000000 19 H 5.187437 1.081440 1.803668 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173876 -1.351682 1.345012 2 6 0 -0.399559 -1.457981 -0.045469 3 6 0 -1.525102 -0.431126 -0.184808 4 6 0 -1.072907 0.939497 0.166034 5 6 0 0.333612 0.965492 0.706096 6 6 0 0.542189 -0.114642 1.716847 7 1 0 0.281371 -2.247181 1.938971 8 1 0 -0.673415 -2.484302 -0.360888 9 1 0 0.654500 1.962477 1.057328 10 1 0 1.003303 0.142503 2.663362 11 16 0 1.368233 0.428033 -0.769404 12 8 0 0.614802 -1.074739 -1.003275 13 8 0 2.733109 0.271104 -0.286559 14 6 0 -1.805954 2.046501 0.018730 15 1 0 -2.812228 2.046296 -0.375495 16 1 0 -1.459741 3.033961 0.285278 17 6 0 -2.755537 -0.768258 -0.570941 18 1 0 -3.567052 -0.059995 -0.668889 19 1 0 -3.045462 -1.780014 -0.819544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647814 0.9797880 0.8640401 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 351.2229759548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001840 0.000014 0.000436 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) = -0.340868868502E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026741 0.000051170 0.000018897 2 6 0.000106482 -0.000067838 -0.000072444 3 6 -0.000048775 0.000019850 0.000009040 4 6 0.000073232 -0.000021455 0.000050865 5 6 -0.000080492 0.000007739 0.000040822 6 6 0.000022622 -0.000046291 -0.000018017 7 1 -0.000011234 0.000002890 0.000000527 8 1 0.000032773 0.000015504 -0.000003784 9 1 -0.000027384 -0.000014843 0.000029791 10 1 -0.000007730 0.000004012 -0.000006855 11 16 -0.000073435 -0.000108965 -0.000098260 12 8 -0.000093364 0.000063664 0.000085344 13 8 0.000097570 0.000042487 0.000011634 14 6 0.000052967 0.000048647 -0.000132667 15 1 -0.000013845 -0.000007804 0.000019509 16 1 -0.000019123 -0.000009694 0.000032673 17 6 0.000011895 0.000008970 0.000039353 18 1 -0.000002591 0.000002001 0.000008809 19 1 0.000007174 0.000009955 -0.000015239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132667 RMS 0.000048915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100383 RMS 0.000025292 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.85D-06 DEPred=-3.31D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1547D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14167 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21830 Eigenvalues --- 0.25002 0.25068 0.28114 0.29080 0.30084 Eigenvalues --- 0.31337 0.32309 0.32811 0.33168 0.34400 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51665 0.58148 0.59142 Eigenvalues --- 0.93680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.94915453D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19684 -0.20151 0.00467 Iteration 1 RMS(Cart)= 0.00275189 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R4 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R5 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R6 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R13 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55382 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R16 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R17 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R18 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R19 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R20 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 A1 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A2 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A3 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A4 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89197 A5 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A7 1.99754 0.00002 0.00006 0.00027 0.00033 1.99788 A8 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A9 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A10 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A11 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A16 1.93942 0.00002 0.00011 0.00036 0.00046 1.93988 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80020 -0.00004 0.00022 -0.00064 -0.00042 1.79978 A19 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A20 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A21 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A22 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A23 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A26 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A27 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94638 A28 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 A29 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A30 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A31 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A32 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A33 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A34 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 D1 -0.91240 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D2 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D3 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D4 2.25824 0.00001 -0.00017 -0.00058 -0.00075 2.25750 D5 -0.00241 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D6 -2.01595 -0.00002 -0.00013 -0.00065 -0.00079 -2.01674 D7 -0.00164 0.00001 -0.00015 -0.00030 -0.00046 -0.00209 D8 -3.10234 0.00001 -0.00020 -0.00035 -0.00056 -3.10290 D9 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D10 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D11 0.94273 0.00001 0.00115 0.00161 0.00276 0.94549 D12 -2.19247 0.00000 0.00189 0.00149 0.00339 -2.18908 D13 -3.07500 0.00001 0.00096 0.00157 0.00253 -3.07247 D14 0.07299 0.00001 0.00170 0.00145 0.00315 0.07615 D15 -1.09851 0.00000 0.00102 0.00163 0.00265 -1.09586 D16 2.04948 -0.00001 0.00176 0.00151 0.00327 2.05275 D17 -0.92620 0.00003 0.00126 0.00050 0.00176 -0.92444 D18 1.10885 0.00000 0.00099 0.00010 0.00108 1.10993 D19 -3.06705 0.00001 0.00109 0.00039 0.00147 -3.06557 D20 -0.10250 -0.00002 -0.00145 -0.00233 -0.00378 -0.10628 D21 3.02927 -0.00003 -0.00193 -0.00292 -0.00485 3.02442 D22 3.03244 -0.00002 -0.00222 -0.00220 -0.00442 3.02802 D23 -0.11897 -0.00002 -0.00270 -0.00279 -0.00550 -0.12447 D24 3.13348 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D25 -0.00875 -0.00001 -0.00054 -0.00045 -0.00099 -0.00975 D26 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00081 D27 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D28 -0.79411 0.00002 0.00098 0.00182 0.00279 -0.79132 D29 -3.05066 0.00002 0.00086 0.00170 0.00256 -3.04810 D30 1.14769 0.00002 0.00072 0.00173 0.00245 1.15015 D31 2.35704 0.00002 0.00144 0.00240 0.00384 2.36088 D32 0.10049 0.00002 0.00133 0.00228 0.00361 0.10410 D33 -1.98435 0.00002 0.00119 0.00231 0.00350 -1.98085 D34 0.00040 0.00002 0.00005 0.00122 0.00127 0.00167 D35 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D36 3.13125 0.00002 -0.00048 0.00057 0.00009 3.13134 D37 -0.01669 -0.00004 -0.00014 -0.00164 -0.00179 -0.01848 D38 0.88608 -0.00001 -0.00008 -0.00028 -0.00036 0.88572 D39 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29381 D40 -3.13835 -0.00001 -0.00005 -0.00013 -0.00017 -3.13853 D41 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D42 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D43 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D44 -1.02067 -0.00002 0.00093 -0.00010 0.00083 -1.01985 D45 -3.02509 -0.00006 0.00108 -0.00073 0.00035 -3.02474 D46 1.00742 -0.00001 0.00100 0.00007 0.00107 1.00848 D47 -0.99700 -0.00004 0.00115 -0.00056 0.00059 -0.99641 D48 3.13857 0.00001 0.00088 0.00016 0.00104 3.13961 D49 1.13415 -0.00003 0.00103 -0.00047 0.00057 1.13471 D50 -0.06716 -0.00001 -0.00148 -0.00046 -0.00194 -0.06911 D51 1.86780 0.00001 -0.00163 -0.00018 -0.00180 1.86600 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011685 0.001800 NO RMS Displacement 0.002752 0.001200 NO Predicted change in Energy=-5.953435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074386 -1.512276 1.185887 2 6 0 -0.494033 -1.424193 -0.207877 3 6 0 -1.590421 -0.357058 -0.215796 4 6 0 -1.101426 0.945052 0.305300 5 6 0 0.301606 0.862138 0.848321 6 6 0 0.474349 -0.343586 1.713401 7 1 0 0.153672 -2.478860 1.660937 8 1 0 -0.794005 -2.393728 -0.652568 9 1 0 0.647570 1.796747 1.324858 10 1 0 0.936643 -0.222248 2.686113 11 16 0 1.329878 0.487966 -0.681162 12 8 0 0.535158 -0.949828 -1.107111 13 8 0 2.686865 0.231527 -0.218984 14 6 0 -1.801172 2.082941 0.294649 15 1 0 -2.804488 2.161292 -0.099349 16 1 0 -1.428943 3.018682 0.684269 17 6 0 -2.828716 -0.608321 -0.640165 18 1 0 -3.620073 0.128895 -0.646733 19 1 0 -3.145829 -1.571939 -1.014815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 2.463905 1.530003 0.000000 4 C 2.862940 2.499120 1.485310 0.000000 5 C 2.409029 2.641195 2.489689 1.506733 0.000000 6 C 1.343160 2.407651 2.825820 2.475157 1.493979 7 H 1.079928 2.241497 3.326565 3.890527 3.441584 8 H 2.216073 1.108030 2.230040 3.487043 3.748826 9 H 3.361173 3.745262 3.467144 2.196330 1.104659 10 H 2.158318 3.444805 3.850364 3.344336 2.226352 11 S 3.010498 2.684586 3.075513 2.663320 1.880603 12 O 2.405514 1.446678 2.379897 2.874697 2.676095 13 O 3.440866 3.586035 4.317595 3.890391 2.688173 14 C 4.151821 3.776392 2.501712 1.335871 2.493710 15 H 4.840955 4.266812 2.798142 2.131526 3.497671 16 H 4.800126 4.627000 3.497401 2.133267 2.769909 17 C 3.546774 2.510630 1.332890 2.508068 3.765204 18 H 4.438577 3.518068 2.131042 2.813550 4.260563 19 H 3.900825 2.775788 2.129240 3.501076 4.613114 6 7 8 9 10 6 C 0.000000 7 H 2.159857 0.000000 8 H 3.377812 2.501529 0.000000 9 H 2.182199 4.317140 4.852672 0.000000 10 H 1.083793 2.599294 4.342494 2.452126 0.000000 11 S 2.675320 3.958655 3.579924 2.490495 3.463752 12 O 2.885570 3.185210 2.014481 3.670256 3.883183 13 O 2.993342 4.159011 4.381372 2.998681 3.421810 14 C 3.616475 5.147640 4.685315 2.671998 4.304490 15 H 4.506800 5.777571 5.009621 3.752061 5.237950 16 H 3.998310 5.803579 5.611102 2.493068 4.484084 17 C 4.064431 4.205785 2.707006 4.661569 5.038959 18 H 4.749501 5.134869 3.788182 4.988153 5.656396 19 H 4.696563 4.343831 2.517467 5.586769 5.673193 11 12 13 14 15 11 S 0.000000 12 O 1.697134 0.000000 13 O 1.456291 2.610405 0.000000 14 C 3.646866 4.076893 4.882012 0.000000 15 H 4.497945 4.674172 5.821792 1.080747 0.000000 16 H 3.984975 4.776590 5.052127 1.079801 1.800361 17 C 4.300864 3.413255 5.595031 3.028633 2.822025 18 H 4.963077 4.317584 6.322260 2.830705 2.257309 19 H 4.938268 3.734328 6.156798 4.108643 3.858964 16 17 18 19 16 H 0.000000 17 C 4.107146 0.000000 18 H 3.863093 1.081562 0.000000 19 H 5.187330 1.081426 1.803671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173038 -1.356169 1.340305 2 6 0 -0.400279 -1.457599 -0.050543 3 6 0 -1.525812 -0.429994 -0.185125 4 6 0 -1.072063 0.939640 0.167526 5 6 0 0.333767 0.963142 0.709129 6 6 0 0.541496 -0.120497 1.716377 7 1 0 0.279973 -2.253659 1.931340 8 1 0 -0.674140 -2.482714 -0.369714 9 1 0 0.654630 1.958827 1.063992 10 1 0 1.002119 0.133401 2.663989 11 16 0 1.369067 0.429834 -0.767491 12 8 0 0.613652 -1.070876 -1.007239 13 8 0 2.733520 0.269916 -0.284297 14 6 0 -1.803072 2.047887 0.019319 15 1 0 -2.808928 2.049277 -0.375988 16 1 0 -1.456152 3.034603 0.287660 17 6 0 -2.757486 -0.765714 -0.568358 18 1 0 -3.568966 -0.056867 -0.662239 19 1 0 -3.048512 -1.776717 -0.818676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654340 0.9798850 0.8638739 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 351.2296662980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001225 0.000029 0.000339 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) = -0.340876674459E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016894 -0.000001175 0.000029251 2 6 0.000036001 -0.000029724 -0.000053339 3 6 -0.000005100 -0.000002020 -0.000024780 4 6 0.000023520 0.000002547 0.000012518 5 6 -0.000007712 -0.000019470 0.000078089 6 6 0.000019862 0.000026697 -0.000002788 7 1 -0.000003898 -0.000003171 0.000004634 8 1 0.000003926 0.000008644 -0.000004500 9 1 -0.000004629 -0.000012943 0.000024720 10 1 0.000005650 0.000005082 -0.000001553 11 16 -0.000032485 -0.000074683 -0.000087682 12 8 -0.000026383 0.000046091 0.000053584 13 8 0.000033200 0.000039450 0.000000366 14 6 -0.000003760 0.000009054 0.000002072 15 1 0.000003540 0.000003719 -0.000019007 16 1 0.000001993 0.000000604 -0.000010665 17 6 -0.000017486 -0.000001656 -0.000005904 18 1 -0.000008451 0.000001536 0.000009090 19 1 -0.000000894 0.000001418 -0.000004106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087682 RMS 0.000026488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057022 RMS 0.000016261 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.81D-07 DEPred=-5.95D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03466 0.04937 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14165 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21016 0.21553 Eigenvalues --- 0.24945 0.25040 0.28060 0.29033 0.30750 Eigenvalues --- 0.31249 0.32018 0.32808 0.33168 0.34244 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51981 0.58138 0.59451 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.16364148D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45609 -0.32889 -0.31885 0.19166 Iteration 1 RMS(Cart)= 0.00201680 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R4 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R5 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R6 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55382 0.00006 0.00013 0.00016 0.00029 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 -0.00001 2.04807 R15 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R16 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R17 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R18 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R20 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 A1 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A2 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A3 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A4 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A5 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A6 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A7 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A8 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A9 1.80293 0.00000 -0.00010 0.00005 -0.00006 1.80287 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A12 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93988 0.00002 0.00023 0.00024 0.00047 1.94036 A17 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A18 1.79978 -0.00005 -0.00028 -0.00054 -0.00082 1.79896 A19 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82065 A21 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A22 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A26 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A27 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 A28 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A29 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A30 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A32 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A33 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A34 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 D1 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D2 3.10995 -0.00001 -0.00053 0.00013 -0.00039 3.10956 D3 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D4 2.25750 0.00000 -0.00024 -0.00023 -0.00046 2.25704 D5 -0.00302 0.00000 -0.00023 -0.00017 -0.00040 -0.00341 D6 -2.01674 -0.00001 -0.00034 -0.00019 -0.00053 -2.01727 D7 -0.00209 0.00001 0.00047 -0.00025 0.00022 -0.00187 D8 -3.10290 0.00001 -0.00009 0.00013 0.00005 -3.10285 D9 3.10869 0.00000 0.00015 0.00007 0.00022 3.10891 D10 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 D11 0.94549 -0.00001 0.00096 0.00060 0.00157 0.94706 D12 -2.18908 -0.00001 0.00132 0.00076 0.00208 -2.18700 D13 -3.07247 0.00000 0.00088 0.00061 0.00150 -3.07097 D14 0.07615 0.00000 0.00124 0.00078 0.00201 0.07816 D15 -1.09586 -0.00001 0.00085 0.00070 0.00155 -1.09432 D16 2.05275 -0.00001 0.00120 0.00086 0.00206 2.05481 D17 -0.92444 0.00001 0.00049 -0.00014 0.00035 -0.92408 D18 1.10993 0.00001 0.00014 -0.00018 -0.00004 1.10988 D19 -3.06557 0.00000 0.00032 -0.00019 0.00013 -3.06544 D20 -0.10628 -0.00001 -0.00118 -0.00104 -0.00221 -0.10849 D21 3.02442 -0.00002 -0.00245 -0.00126 -0.00371 3.02071 D22 3.02802 -0.00001 -0.00154 -0.00120 -0.00275 3.02527 D23 -0.12447 -0.00002 -0.00282 -0.00143 -0.00424 -0.12871 D24 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D25 -0.00975 0.00000 -0.00064 0.00002 -0.00061 -0.01036 D26 -0.00081 -0.00001 0.00011 -0.00041 -0.00029 -0.00110 D27 3.13986 0.00000 -0.00023 0.00021 -0.00003 3.13984 D28 -0.79132 0.00000 0.00096 0.00085 0.00181 -0.78950 D29 -3.04810 0.00000 0.00087 0.00078 0.00165 -3.04644 D30 1.15015 0.00001 0.00086 0.00088 0.00174 1.15189 D31 2.36088 0.00001 0.00220 0.00107 0.00327 2.36415 D32 0.10410 0.00001 0.00211 0.00100 0.00311 0.10721 D33 -1.98085 0.00002 0.00210 0.00110 0.00320 -1.97764 D34 0.00167 -0.00001 0.00088 -0.00057 0.00031 0.00197 D35 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D36 3.13134 -0.00002 -0.00052 -0.00082 -0.00133 3.13001 D37 -0.01848 0.00000 -0.00119 0.00036 -0.00083 -0.01930 D38 0.88572 -0.00002 -0.00053 -0.00018 -0.00071 0.88502 D39 -2.29381 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D40 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D41 -0.03488 -0.00001 0.00002 -0.00024 -0.00023 -0.03511 D42 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D43 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D44 -1.01985 -0.00002 0.00002 -0.00033 -0.00030 -1.02015 D45 -3.02474 -0.00004 -0.00038 -0.00062 -0.00100 -3.02574 D46 1.00848 -0.00001 0.00014 -0.00020 -0.00006 1.00842 D47 -0.99641 -0.00003 -0.00026 -0.00049 -0.00075 -0.99717 D48 3.13961 0.00000 0.00023 -0.00029 -0.00007 3.13954 D49 1.13471 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D50 -0.06911 0.00001 -0.00037 0.00023 -0.00014 -0.06924 D51 1.86600 0.00001 -0.00016 0.00020 0.00005 1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008598 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy=-2.897002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074336 -1.513064 1.185126 2 6 0 -0.493713 -1.423930 -0.208758 3 6 0 -1.590612 -0.357220 -0.215319 4 6 0 -1.101390 0.944970 0.305489 5 6 0 0.301144 0.861729 0.849697 6 6 0 0.474013 -0.344737 1.713660 7 1 0 0.153600 -2.480019 1.659438 8 1 0 -0.793125 -2.393085 -0.654577 9 1 0 0.646591 1.795881 1.327477 10 1 0 0.936058 -0.224081 2.686573 11 16 0 1.329690 0.489366 -0.680235 12 8 0 0.535250 -0.948092 -1.107333 13 8 0 2.686997 0.233790 -0.218442 14 6 0 -1.800105 2.083487 0.292106 15 1 0 -2.802611 2.162202 -0.103899 16 1 0 -1.427649 3.019495 0.680844 17 6 0 -2.829468 -0.608895 -0.637793 18 1 0 -3.621236 0.127906 -0.642562 19 1 0 -3.146747 -1.572501 -1.012314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 2.463589 1.530066 0.000000 4 C 2.863220 2.499082 1.485354 0.000000 5 C 2.409065 2.641280 2.489746 1.506716 0.000000 6 C 1.343160 2.407663 2.825560 2.475517 1.493947 7 H 1.079933 2.241538 3.326148 3.890852 3.441617 8 H 2.216175 1.108000 2.230175 3.487028 3.748877 9 H 3.361080 3.745330 3.467151 2.196349 1.104648 10 H 2.158329 3.444825 3.850033 3.344762 2.226255 11 S 3.010849 2.684733 3.075877 2.662589 1.880759 12 O 2.405619 1.446591 2.379939 2.873733 2.675860 13 O 3.442019 3.586788 4.318245 3.890008 2.688405 14 C 4.152853 3.776175 2.501683 1.335889 2.493761 15 H 4.842106 4.266421 2.798007 2.131526 3.497695 16 H 4.801494 4.626841 3.497409 2.133304 2.770052 17 C 3.545791 2.510798 1.332887 2.508093 3.765115 18 H 4.437396 3.518207 2.131037 2.813542 4.260328 19 H 3.899699 2.776034 2.129241 3.501108 4.613081 6 7 8 9 10 6 C 0.000000 7 H 2.159869 0.000000 8 H 3.377857 2.501701 0.000000 9 H 2.182010 4.317008 4.852706 0.000000 10 H 1.083790 2.599327 4.342572 2.451771 0.000000 11 S 2.675565 3.959104 3.579878 2.490887 3.464008 12 O 2.885445 3.185511 2.014342 3.670162 3.883112 13 O 2.994163 4.160443 4.382001 2.998875 3.422652 14 C 3.617831 5.148994 4.685073 2.672270 4.306382 15 H 4.508273 5.779165 5.009184 3.752336 5.240107 16 H 4.000135 5.805398 5.610881 2.493559 4.486741 17 C 4.063508 4.204410 2.707454 4.661354 5.037725 18 H 4.748288 5.133211 3.788635 4.987739 5.654729 19 H 4.695556 4.342135 2.518109 5.586594 5.671798 11 12 13 14 15 11 S 0.000000 12 O 1.697007 0.000000 13 O 1.456315 2.610937 0.000000 14 C 3.644487 4.074651 4.880176 0.000000 15 H 4.495160 4.671416 5.819596 1.080757 0.000000 16 H 3.982086 4.774128 5.049671 1.079792 1.800359 17 C 4.301927 3.414212 5.596191 3.028732 2.822188 18 H 4.964246 4.318583 6.323361 2.830975 2.258022 19 H 4.939642 3.735775 6.158368 4.108675 3.858971 16 17 18 19 16 H 0.000000 17 C 4.107202 0.000000 18 H 3.863226 1.081571 0.000000 19 H 5.187342 1.081420 1.803675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171782 -1.360345 1.336757 2 6 0 -0.401328 -1.457390 -0.054524 3 6 0 -1.526370 -0.428702 -0.185608 4 6 0 -1.071068 0.939833 0.169482 5 6 0 0.334313 0.960700 0.712311 6 6 0 0.541166 -0.126029 1.716358 7 1 0 0.277854 -2.259580 1.925298 8 1 0 -0.675639 -2.481344 -0.376914 9 1 0 0.655644 1.955046 1.070457 10 1 0 1.001830 0.124863 2.664748 11 16 0 1.369283 0.431108 -0.766074 12 8 0 0.612683 -1.068189 -1.009997 13 8 0 2.733890 0.269722 -0.283731 14 6 0 -1.800003 2.049395 0.020729 15 1 0 -2.805073 2.052687 -0.376586 16 1 0 -1.451907 3.035398 0.290131 17 6 0 -2.758924 -0.762655 -0.567544 18 1 0 -3.570119 -0.053043 -0.658140 19 1 0 -3.051097 -1.772850 -0.819756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654124 0.9799930 0.8638253 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 351.2281208803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001117 0.000001 0.000371 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) = -0.340880386120E-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 6 0.000007117 -0.000015668 0.000002908 2 6 -0.000018212 0.000017389 0.000000339 3 6 0.000002282 -0.000010263 0.000000052 4 6 0.000006772 0.000014681 -0.000030912 5 6 -0.000003187 -0.000022337 0.000067483 6 6 -0.000005438 0.000032420 -0.000013904 7 1 -0.000001935 0.000000595 0.000000814 8 1 -0.000007690 0.000001138 -0.000000947 9 1 0.000000786 -0.000004700 0.000003860 10 1 0.000008498 -0.000001927 0.000002391 11 16 0.000010241 -0.000034101 -0.000034076 12 8 0.000028800 0.000016867 0.000012465 13 8 -0.000027980 0.000019387 -0.000007953 14 6 0.000009201 -0.000007797 -0.000007834 15 1 -0.000000427 -0.000000782 0.000001304 16 1 -0.000000655 -0.000002529 0.000004304 17 6 -0.000007023 -0.000005256 0.000007311 18 1 -0.000001360 0.000002151 -0.000002723 19 1 0.000000211 0.000000733 -0.000004882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067483 RMS 0.000015735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032002 RMS 0.000007800 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= -3.71D-07 DEPred=-2.90D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03578 0.04943 0.05122 0.05357 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12302 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20812 0.21302 Eigenvalues --- 0.24961 0.25044 0.28102 0.28826 0.30711 Eigenvalues --- 0.31337 0.32049 0.32816 0.33168 0.34137 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51965 0.58226 0.59391 Eigenvalues --- 0.94190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85242336D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28639 -0.25495 -0.13384 0.11809 -0.01569 Iteration 1 RMS(Cart)= 0.00037009 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R4 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R5 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R6 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R16 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R17 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R19 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R20 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 A1 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A2 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A3 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A4 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A5 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A6 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A7 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A8 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A9 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A17 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A18 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A19 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A20 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A21 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A26 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A27 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A28 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A29 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A30 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A31 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A33 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A34 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 D1 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D2 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D3 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D4 2.25704 0.00000 -0.00009 0.00007 -0.00002 2.25702 D5 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D6 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D7 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D8 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D9 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D10 0.00793 0.00000 0.00018 -0.00001 0.00016 0.00809 D11 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D12 -2.18700 0.00000 -0.00018 0.00030 0.00012 -2.18689 D13 -3.07097 0.00000 0.00007 0.00007 0.00014 -3.07082 D14 0.07816 0.00000 -0.00012 0.00024 0.00012 0.07828 D15 -1.09432 0.00000 0.00007 0.00013 0.00019 -1.09412 D16 2.05481 0.00000 -0.00012 0.00029 0.00017 2.05498 D17 -0.92408 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D18 1.10988 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D19 -3.06544 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D20 -0.10849 -0.00001 -0.00010 -0.00019 -0.00029 -0.10878 D21 3.02071 0.00000 -0.00028 -0.00009 -0.00037 3.02034 D22 3.02527 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D23 -0.12871 0.00000 -0.00008 -0.00026 -0.00034 -0.12905 D24 3.13189 0.00000 -0.00007 0.00010 0.00003 3.13192 D25 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D26 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D27 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D28 -0.78950 0.00001 0.00017 0.00022 0.00038 -0.78912 D29 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D30 1.15189 0.00001 0.00025 0.00018 0.00043 1.15232 D31 2.36415 0.00000 0.00034 0.00011 0.00046 2.36460 D32 0.10721 0.00000 0.00034 -0.00002 0.00032 0.10753 D33 -1.97764 0.00001 0.00043 0.00008 0.00051 -1.97714 D34 0.00197 0.00000 0.00008 -0.00003 0.00006 0.00203 D35 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D36 3.13001 0.00000 -0.00011 0.00009 -0.00003 3.12998 D37 -0.01930 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D38 0.88502 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D39 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D40 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D41 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 D42 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D43 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D44 -1.02015 -0.00001 -0.00048 -0.00016 -0.00064 -1.02079 D45 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D46 1.00842 0.00000 -0.00043 -0.00010 -0.00053 1.00790 D47 -0.99717 -0.00001 -0.00071 -0.00009 -0.00079 -0.99796 D48 3.13954 0.00000 -0.00039 -0.00008 -0.00046 3.13908 D49 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D50 -0.06924 0.00001 0.00057 0.00021 0.00077 -0.06847 D51 1.86604 0.00000 0.00068 0.00011 0.00080 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002364 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.682929D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074236 -1.513262 1.185242 2 6 0 -0.493766 -1.424000 -0.208656 3 6 0 -1.590645 -0.357280 -0.215224 4 6 0 -1.101339 0.944916 0.305513 5 6 0 0.301072 0.861558 0.850027 6 6 0 0.474030 -0.344975 1.713792 7 1 0 0.153453 -2.480247 1.659500 8 1 0 -0.793226 -2.393099 -0.654560 9 1 0 0.646516 1.795616 1.327980 10 1 0 0.936279 -0.224432 2.686632 11 16 0 1.329281 0.489610 -0.680342 12 8 0 0.535351 -0.948175 -1.107074 13 8 0 2.686918 0.235041 -0.219026 14 6 0 -1.799859 2.083532 0.291747 15 1 0 -2.802262 2.162332 -0.104504 16 1 0 -1.427402 3.019507 0.680556 17 6 0 -2.829530 -0.608913 -0.637661 18 1 0 -3.621262 0.127935 -0.642450 19 1 0 -3.146824 -1.572465 -1.012314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890955 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344995 2.226202 11 S 3.011152 2.684752 3.075635 2.662166 1.880848 12 O 2.405549 1.446599 2.380003 2.873665 2.675867 13 O 3.443057 3.587378 4.318380 3.889724 2.688431 14 C 4.153010 3.776118 2.501670 1.335877 2.493754 15 H 4.842280 4.266354 2.797985 2.131515 3.497689 16 H 4.801627 4.626784 3.497393 2.133285 2.770034 17 C 3.545798 2.510818 1.332895 2.508108 3.765125 18 H 4.437420 3.518226 2.131047 2.813558 4.260328 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599331 4.342565 2.451630 0.000000 11 S 2.675792 3.959480 3.579904 2.491019 3.464220 12 O 2.885290 3.185439 2.014371 3.670182 3.882880 13 O 2.994842 4.161741 4.382718 2.998643 3.423259 14 C 3.618069 5.149200 4.684980 2.672345 4.306811 15 H 4.508534 5.779404 5.009066 3.752408 5.240589 16 H 4.000345 5.805578 5.610795 2.493633 4.487145 17 C 4.063558 4.204406 2.707423 4.661373 5.037863 18 H 4.748362 5.133232 3.788608 4.987754 5.654921 19 H 4.695632 4.342175 2.518104 5.586624 5.671959 11 12 13 14 15 11 S 0.000000 12 O 1.696954 0.000000 13 O 1.456295 2.611105 0.000000 14 C 3.643771 4.074452 4.879444 0.000000 15 H 4.494357 4.671196 5.818820 1.080758 0.000000 16 H 3.981423 4.773943 5.048775 1.079790 1.800364 17 C 4.301661 3.414363 5.596313 3.028743 2.822197 18 H 4.963882 4.318718 6.323283 2.831006 2.258079 19 H 4.939420 3.735924 6.158646 4.108674 3.858957 16 17 18 19 16 H 0.000000 17 C 4.107200 0.000000 18 H 3.863232 1.081577 0.000000 19 H 5.187333 1.081421 1.803677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171277 -1.361352 1.336232 2 6 0 -0.401732 -1.457390 -0.055164 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334553 0.960017 0.713195 6 6 0 0.541118 -0.127374 1.716508 7 1 0 0.277005 -2.260959 1.924268 8 1 0 -0.676371 -2.481055 -0.378187 9 1 0 0.656153 1.954014 1.072053 10 1 0 1.002003 0.122782 2.664996 11 16 0 1.369111 0.431231 -0.765880 12 8 0 0.612608 -1.067986 -1.010218 13 8 0 2.733944 0.270149 -0.284133 14 6 0 -1.799090 2.049831 0.021329 15 1 0 -2.804034 2.053677 -0.376303 16 1 0 -1.450720 3.035570 0.291332 17 6 0 -2.759102 -0.761648 -0.567950 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -3.051571 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 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 351.2264868511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 -0.000001 0.000106 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) = -0.340880979128E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010303 -0.000009775 -0.000004547 2 6 -0.000018986 0.000011568 0.000011797 3 6 0.000001628 -0.000003747 -0.000004734 4 6 -0.000000484 -0.000004683 -0.000006028 5 6 -0.000003587 -0.000006631 0.000028453 6 6 -0.000005757 0.000017824 -0.000012824 7 1 -0.000000698 0.000002436 -0.000000759 8 1 -0.000001476 -0.000000648 -0.000002711 9 1 0.000000452 -0.000000568 -0.000002506 10 1 0.000003249 -0.000002488 0.000002388 11 16 0.000019560 -0.000014864 -0.000003543 12 8 0.000017089 0.000001968 -0.000000992 13 8 -0.000022928 0.000004456 -0.000007297 14 6 -0.000006259 0.000001820 0.000005013 15 1 0.000000938 0.000001191 -0.000002398 16 1 0.000001416 0.000001915 -0.000000734 17 6 0.000006108 0.000001864 -0.000003733 18 1 0.000000242 -0.000000734 0.000001843 19 1 -0.000000810 -0.000000903 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028453 RMS 0.000008425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024465 RMS 0.000003857 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= -5.93D-08 DEPred=-4.68D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.80D-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 0.03058 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06868 Eigenvalues --- 0.07890 0.08240 0.10569 0.11799 0.12308 Eigenvalues --- 0.14187 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17803 0.20509 0.21315 Eigenvalues --- 0.24975 0.25051 0.28105 0.28682 0.30398 Eigenvalues --- 0.31435 0.32161 0.32817 0.33167 0.33889 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37450 0.51872 0.58405 0.59585 Eigenvalues --- 0.93837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07121322D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11396 -0.08266 -0.07375 0.04166 0.00079 Iteration 1 RMS(Cart)= 0.00006895 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R16 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A2 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A3 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A4 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A5 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A8 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A9 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A26 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A27 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A28 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A29 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A30 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 D1 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D2 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D3 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D4 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D5 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D6 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D7 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D8 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D9 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D10 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D11 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D12 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D13 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D14 0.07828 0.00000 -0.00006 0.00012 0.00005 0.07833 D15 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D16 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D17 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D18 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D19 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D20 -0.10878 0.00000 0.00006 -0.00005 0.00001 -0.10877 D21 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D22 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D23 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D24 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D25 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D26 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D27 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D28 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D29 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D30 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D31 2.36460 0.00000 -0.00001 0.00008 0.00006 2.36467 D32 0.10753 0.00000 -0.00002 0.00001 -0.00001 0.10752 D33 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D34 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D35 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D36 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D37 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D38 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D39 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D40 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D41 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D42 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D43 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D44 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D45 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D46 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D47 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D48 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D49 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.010558D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,11) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.697 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4563 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,12) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,12) 106.1415 -DE/DX = 0.0 ! ! A9 A(8,2,12) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,14) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,11) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,11) 104.3265 -DE/DX = 0.0 ! ! A21 A(9,5,11) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.5908 -DE/DX = 0.0 ! ! A25 A(5,11,12) 96.6843 -DE/DX = 0.0 ! ! A26 A(5,11,13) 106.6462 -DE/DX = 0.0 ! ! A27 A(12,11,13) 111.5745 -DE/DX = 0.0 ! ! A28 A(2,12,11) 117.0874 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4292 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.6929 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8765 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.5851 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.4164 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9984 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) -115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -125.2993 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 4.4849 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -62.6885 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) 117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) -52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,12,11) 63.5586 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) -175.6715 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 173.0529 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -7.394 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 179.446 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) -0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -174.5344 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 66.0232 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) 135.4818 -DE/DX = 0.0 ! ! D32 D(14,4,5,9) 6.1608 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,14,15) 0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,14,16) 179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,14,15) 179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,14,16) -1.1193 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -131.4791 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -179.8558 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -2.0221 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -59.729 -DE/DX = 0.0 ! ! D43 D(11,5,6,10) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,11,12) -58.4868 -DE/DX = 0.0 ! ! D45 D(4,5,11,13) -173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,11,12) 57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,11,13) -57.1788 -DE/DX = 0.0 ! ! D48 D(9,5,11,12) 179.8558 -DE/DX = 0.0 ! ! D49 D(9,5,11,13) 64.9288 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) -3.9229 -DE/DX = 0.0 ! ! D51 D(13,11,12,2) 106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074236 -1.513262 1.185242 2 6 0 -0.493766 -1.424000 -0.208656 3 6 0 -1.590645 -0.357280 -0.215224 4 6 0 -1.101339 0.944916 0.305513 5 6 0 0.301072 0.861558 0.850027 6 6 0 0.474030 -0.344975 1.713792 7 1 0 0.153453 -2.480247 1.659500 8 1 0 -0.793226 -2.393099 -0.654560 9 1 0 0.646516 1.795616 1.327980 10 1 0 0.936279 -0.224432 2.686632 11 16 0 1.329281 0.489610 -0.680342 12 8 0 0.535351 -0.948175 -1.107074 13 8 0 2.686918 0.235041 -0.219026 14 6 0 -1.799859 2.083532 0.291747 15 1 0 -2.802262 2.162332 -0.104504 16 1 0 -1.427402 3.019507 0.680556 17 6 0 -2.829530 -0.608913 -0.637661 18 1 0 -3.621262 0.127935 -0.642450 19 1 0 -3.146824 -1.572465 -1.012314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890955 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344995 2.226202 11 S 3.011152 2.684752 3.075635 2.662166 1.880848 12 O 2.405549 1.446599 2.380003 2.873665 2.675867 13 O 3.443057 3.587378 4.318380 3.889724 2.688431 14 C 4.153010 3.776118 2.501670 1.335877 2.493754 15 H 4.842280 4.266354 2.797985 2.131515 3.497689 16 H 4.801627 4.626784 3.497393 2.133285 2.770034 17 C 3.545798 2.510818 1.332895 2.508108 3.765125 18 H 4.437420 3.518226 2.131047 2.813558 4.260328 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599331 4.342565 2.451630 0.000000 11 S 2.675792 3.959480 3.579904 2.491019 3.464220 12 O 2.885290 3.185439 2.014371 3.670182 3.882880 13 O 2.994842 4.161741 4.382718 2.998643 3.423259 14 C 3.618069 5.149200 4.684980 2.672345 4.306811 15 H 4.508534 5.779404 5.009066 3.752408 5.240589 16 H 4.000345 5.805578 5.610795 2.493633 4.487145 17 C 4.063558 4.204406 2.707423 4.661373 5.037863 18 H 4.748362 5.133232 3.788608 4.987754 5.654921 19 H 4.695632 4.342175 2.518104 5.586624 5.671959 11 12 13 14 15 11 S 0.000000 12 O 1.696954 0.000000 13 O 1.456295 2.611105 0.000000 14 C 3.643771 4.074452 4.879444 0.000000 15 H 4.494357 4.671196 5.818820 1.080758 0.000000 16 H 3.981423 4.773943 5.048775 1.079790 1.800364 17 C 4.301661 3.414363 5.596313 3.028743 2.822197 18 H 4.963882 4.318718 6.323283 2.831006 2.258079 19 H 4.939420 3.735924 6.158646 4.108674 3.858957 16 17 18 19 16 H 0.000000 17 C 4.107200 0.000000 18 H 3.863232 1.081577 0.000000 19 H 5.187333 1.081421 1.803677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171277 -1.361352 1.336232 2 6 0 -0.401732 -1.457390 -0.055164 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334553 0.960017 0.713195 6 6 0 0.541118 -0.127374 1.716508 7 1 0 0.277005 -2.260959 1.924268 8 1 0 -0.676371 -2.481055 -0.378187 9 1 0 0.656153 1.954014 1.072053 10 1 0 1.002003 0.122782 2.664996 11 16 0 1.369111 0.431231 -0.765880 12 8 0 0.612608 -1.067986 -1.010218 13 8 0 2.733944 0.270149 -0.284133 14 6 0 -1.799090 2.049831 0.021329 15 1 0 -2.804034 2.053677 -0.376303 16 1 0 -1.450720 3.035570 0.291332 17 6 0 -2.759102 -0.761648 -0.567950 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -3.051571 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 26 8 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 29 11 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 30 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 31 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 32 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 33 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 34 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 35 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 36 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 37 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 38 12 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 39 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 40 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 41 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 42 13 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 43 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 44 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 45 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 46 14 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 47 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 48 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 49 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 50 15 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 51 16 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 52 17 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 53 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 54 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 55 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 56 18 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 57 19 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 26 8 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 29 11 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 30 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 31 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 32 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 33 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 34 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 35 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 36 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 37 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 38 12 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 39 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 40 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 41 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 42 13 O 1S 0.27959 0.00281 -0.28155 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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 0.83819 52 17 C 1S 0.00000 1.12098 53 1PX 0.00000 0.00000 1.04353 54 1PY 0.00000 0.00000 0.00000 1.14181 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01453 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 0.84058 57 19 H 1S 0.00000 0.84101 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05460 3 1PY 1.05705 4 1PZ 1.03199 5 2 C 1S 1.09977 6 1PX 0.84780 7 1PY 1.01796 8 1PZ 0.87284 9 3 C 1S 1.11194 10 1PX 0.97879 11 1PY 0.97446 12 1PZ 0.98225 13 4 C 1S 1.08865 14 1PX 0.92467 15 1PY 0.94867 16 1PZ 0.94771 17 5 C 1S 1.13461 18 1PX 1.06556 19 1PY 1.11641 20 1PZ 1.10627 21 6 C 1S 1.11027 22 1PX 0.97525 23 1PY 0.95439 24 1PZ 1.02210 25 7 H 1S 0.83068 26 8 H 1S 0.85071 27 9 H 1S 0.81849 28 10 H 1S 0.84560 29 11 S 1S 1.85309 30 1PX 0.73960 31 1PY 0.81735 32 1PZ 1.03851 33 1D 0 0.04855 34 1D+1 0.09433 35 1D-1 0.02514 36 1D+2 0.08312 37 1D-2 0.11280 38 12 O 1S 1.87966 39 1PX 1.57570 40 1PY 1.55202 41 1PZ 1.56532 42 13 O 1S 1.88290 43 1PX 1.34887 44 1PY 1.68104 45 1PZ 1.74679 46 14 C 1S 1.12111 47 1PX 1.11305 48 1PY 1.07411 49 1PZ 1.07628 50 15 H 1S 0.83486 51 16 H 1S 0.83819 52 17 C 1S 1.12098 53 1PX 1.04353 54 1PY 1.14181 55 1PZ 1.01453 56 18 H 1S 0.84058 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572709 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659602 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 H 0.181509 10 H 0.154399 11 S 1.187507 12 O -0.572709 13 O -0.659602 14 C -0.384550 15 H 0.165137 16 H 0.161806 17 C -0.320848 18 H 0.159421 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 11 S 1.187507 12 O -0.572709 13 O -0.659602 14 C -0.057606 17 C -0.002433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264868511D+02 E-N=-6.304227961346D+02 KE=-3.450288714893D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 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 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288714893D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|AC4515|09-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.0742359756,-1.5132618247,1.185 2418844|C,-0.4937664128,-1.4239999898,-0.2086556669|C,-1.5906452933,-0 .3572795744,-0.2152236466|C,-1.1013388774,0.9449162245,0.3055125356|C, 0.3010720014,0.8615575909,0.8500269612|C,0.474029826,-0.3449746783,1.7 137915564|H,0.1534533452,-2.4802469459,1.6594997906|H,-0.793226133,-2. 3930992468,-0.6545601155|H,0.6465164828,1.795616054,1.3279796604|H,0.9 362788523,-0.2244315063,2.6866318264|S,1.329281397,0.489609684,-0.6803 420473|O,0.5353511627,-0.9481752602,-1.1070743725|O,2.686918176,0.2350 409664,-0.2190258903|C,-1.7998588397,2.0835323689,0.2917472394|H,-2.80 22624285,2.1623321255,-0.1045043002|H,-1.4274021804,3.0195074582,0.680 5559864|C,-2.8295300134,-0.6089127886,-0.6376613206|H,-3.6212624433,0. 1279349729,-0.6424501506|H,-3.1468235972,-1.5724646301,-1.0123139301|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.920e-009|RMSF= 8.425e-006|Dipole=-1.4275504,0.4469983,0.2616973|PG=C01 [X(C8H8O2S1)]| |@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." 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 Fri Feb 09 12:24:18 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: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0742359756,-1.5132618247,1.1852418844 C,0,-0.4937664128,-1.4239999898,-0.2086556669 C,0,-1.5906452933,-0.3572795744,-0.2152236466 C,0,-1.1013388774,0.9449162245,0.3055125356 C,0,0.3010720014,0.8615575909,0.8500269612 C,0,0.474029826,-0.3449746783,1.7137915564 H,0,0.1534533452,-2.4802469459,1.6594997906 H,0,-0.793226133,-2.3930992468,-0.6545601155 H,0,0.6465164828,1.795616054,1.3279796604 H,0,0.9362788523,-0.2244315063,2.6866318264 S,0,1.329281397,0.489609684,-0.6803420473 O,0,0.5353511627,-0.9481752602,-1.1070743725 O,0,2.686918176,0.2350409664,-0.2190258903 C,0,-1.7998588397,2.0835323689,0.2917472394 H,0,-2.8022624285,2.1623321255,-0.1045043002 H,0,-1.4274021804,3.0195074582,0.6805559864 C,0,-2.8295300134,-0.6089127886,-0.6376613206 H,0,-3.6212624433,0.1279349729,-0.6424501506 H,0,-3.1468235972,-1.5724646301,-1.0123139301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.697 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4563 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1182 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.7454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 109.0027 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.475 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 106.1415 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 103.2986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 122.5185 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1861 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 103.0452 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(9,5,11) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.5908 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 96.6843 calculate D2E/DX2 analytically ! ! A26 A(5,11,13) 106.6462 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 111.5745 calculate D2E/DX2 analytically ! ! A28 A(2,12,11) 117.0874 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.4292 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.6929 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8765 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.5851 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.4164 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9984 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.3277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.1604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) 62.7759 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 129.3175 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.1944 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) -115.5789 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -177.7654 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 178.1348 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.2705 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -125.2993 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -175.9453 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 4.4849 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) -62.6885 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) 117.7417 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) -52.9814 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,11) 63.5586 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,11) -175.6715 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.2329 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 173.0529 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) 173.3202 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,14) -7.394 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 179.446 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -0.6043 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,18) -0.0629 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,19) 179.8868 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2134 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -174.5344 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 66.0232 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,6) 135.4818 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,9) 6.1608 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -113.2816 calculate D2E/DX2 analytically ! ! D34 D(3,4,14,15) 0.1163 calculate D2E/DX2 analytically ! ! D35 D(3,4,14,16) 179.6625 calculate D2E/DX2 analytically ! ! D36 D(5,4,14,15) 179.3344 calculate D2E/DX2 analytically ! ! D37 D(5,4,14,16) -1.1193 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.6873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -131.4791 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -179.8558 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -2.0221 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -59.729 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,10) 118.1046 calculate D2E/DX2 analytically ! ! D44 D(4,5,11,12) -58.4868 calculate D2E/DX2 analytically ! ! D45 D(4,5,11,13) -173.4137 calculate D2E/DX2 analytically ! ! D46 D(6,5,11,12) 57.7482 calculate D2E/DX2 analytically ! ! D47 D(6,5,11,13) -57.1788 calculate D2E/DX2 analytically ! ! D48 D(9,5,11,12) 179.8558 calculate D2E/DX2 analytically ! ! D49 D(9,5,11,13) 64.9288 calculate D2E/DX2 analytically ! ! D50 D(5,11,12,2) -3.9229 calculate D2E/DX2 analytically ! ! D51 D(13,11,12,2) 106.962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074236 -1.513262 1.185242 2 6 0 -0.493766 -1.424000 -0.208656 3 6 0 -1.590645 -0.357280 -0.215224 4 6 0 -1.101339 0.944916 0.305513 5 6 0 0.301072 0.861558 0.850027 6 6 0 0.474030 -0.344975 1.713792 7 1 0 0.153453 -2.480247 1.659500 8 1 0 -0.793226 -2.393099 -0.654560 9 1 0 0.646516 1.795616 1.327980 10 1 0 0.936279 -0.224432 2.686632 11 16 0 1.329281 0.489610 -0.680342 12 8 0 0.535351 -0.948175 -1.107074 13 8 0 2.686918 0.235041 -0.219026 14 6 0 -1.799859 2.083532 0.291747 15 1 0 -2.802262 2.162332 -0.104504 16 1 0 -1.427402 3.019507 0.680556 17 6 0 -2.829530 -0.608913 -0.637661 18 1 0 -3.621262 0.127935 -0.642450 19 1 0 -3.146824 -1.572465 -1.012314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890955 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344995 2.226202 11 S 3.011152 2.684752 3.075635 2.662166 1.880848 12 O 2.405549 1.446599 2.380003 2.873665 2.675867 13 O 3.443057 3.587378 4.318380 3.889724 2.688431 14 C 4.153010 3.776118 2.501670 1.335877 2.493754 15 H 4.842280 4.266354 2.797985 2.131515 3.497689 16 H 4.801627 4.626784 3.497393 2.133285 2.770034 17 C 3.545798 2.510818 1.332895 2.508108 3.765125 18 H 4.437420 3.518226 2.131047 2.813558 4.260328 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599331 4.342565 2.451630 0.000000 11 S 2.675792 3.959480 3.579904 2.491019 3.464220 12 O 2.885290 3.185439 2.014371 3.670182 3.882880 13 O 2.994842 4.161741 4.382718 2.998643 3.423259 14 C 3.618069 5.149200 4.684980 2.672345 4.306811 15 H 4.508534 5.779404 5.009066 3.752408 5.240589 16 H 4.000345 5.805578 5.610795 2.493633 4.487145 17 C 4.063558 4.204406 2.707423 4.661373 5.037863 18 H 4.748362 5.133232 3.788608 4.987754 5.654921 19 H 4.695632 4.342175 2.518104 5.586624 5.671959 11 12 13 14 15 11 S 0.000000 12 O 1.696954 0.000000 13 O 1.456295 2.611105 0.000000 14 C 3.643771 4.074452 4.879444 0.000000 15 H 4.494357 4.671196 5.818820 1.080758 0.000000 16 H 3.981423 4.773943 5.048775 1.079790 1.800364 17 C 4.301661 3.414363 5.596313 3.028743 2.822197 18 H 4.963882 4.318718 6.323283 2.831006 2.258079 19 H 4.939420 3.735924 6.158646 4.108674 3.858957 16 17 18 19 16 H 0.000000 17 C 4.107200 0.000000 18 H 3.863232 1.081577 0.000000 19 H 5.187333 1.081421 1.803677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171277 -1.361352 1.336232 2 6 0 -0.401732 -1.457390 -0.055164 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334553 0.960017 0.713195 6 6 0 0.541118 -0.127374 1.716508 7 1 0 0.277005 -2.260959 1.924268 8 1 0 -0.676371 -2.481055 -0.378187 9 1 0 0.656153 1.954014 1.072053 10 1 0 1.002003 0.122782 2.664996 11 16 0 1.369111 0.431231 -0.765880 12 8 0 0.612608 -1.067986 -1.010218 13 8 0 2.733944 0.270149 -0.284133 14 6 0 -1.799090 2.049831 0.021329 15 1 0 -2.804034 2.053677 -0.376303 16 1 0 -1.450720 3.035570 0.291332 17 6 0 -2.759102 -0.761648 -0.567950 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -3.051571 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.323667534551 -2.572583076411 2.525112693632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.759162718868 -2.754068358064 -0.104244180510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.884562524442 -0.809362951982 -0.351106493150 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.023292653011 1.776196285989 0.321159098107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.632214063287 1.814169894791 1.347744076451 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.022564092777 -0.240701329299 3.243729716319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.523463209777 -4.272592488706 3.636340004992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.278156250707 -4.688513955228 -0.714670585727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.239950246934 3.692552152626 2.025887358394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.893511313507 0.232024431357 5.036112556054 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 S11 Shell 11 SPD 6 bf 29 - 37 2.587245485250 0.814908939037 -1.447303298355 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 O12 Shell 12 SP 6 bf 38 - 41 1.157660479440 -2.018200949510 -1.909035272657 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 O13 Shell 13 SP 6 bf 42 - 45 5.166405330388 0.510507005289 -0.536934106486 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 C14 Shell 14 SP 6 bf 46 - 49 -3.399788316701 3.873619266471 0.040305593889 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 -5.298856797321 3.880886595677 -0.711109242548 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 -2.741464214787 5.736396671988 0.550537868588 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 -5.213948048615 -1.439305323349 -1.073269107575 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 -6.746417215751 -0.097711568364 -1.243926549334 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.766633108146 -3.347819759064 -1.551151986583 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 351.2264868511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-products.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) = -0.340880979177E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 26 8 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 29 11 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 30 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 31 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 32 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 33 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 34 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 35 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 36 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 37 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 38 12 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 39 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 40 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 41 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 42 13 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 43 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 44 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 45 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 46 14 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 47 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 48 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 49 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 50 15 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 51 16 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 52 17 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 53 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 54 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 55 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 56 18 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 57 19 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 26 8 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 29 11 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 30 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 31 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 32 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 33 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 34 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 35 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 36 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 37 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 38 12 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 39 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 40 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 41 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 42 13 O 1S 0.27959 0.00281 -0.28155 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0.97525 23 1PY 0.95439 24 1PZ 1.02210 25 7 H 1S 0.83068 26 8 H 1S 0.85071 27 9 H 1S 0.81849 28 10 H 1S 0.84560 29 11 S 1S 1.85309 30 1PX 0.73960 31 1PY 0.81735 32 1PZ 1.03851 33 1D 0 0.04855 34 1D+1 0.09433 35 1D-1 0.02514 36 1D+2 0.08312 37 1D-2 0.11280 38 12 O 1S 1.87966 39 1PX 1.57570 40 1PY 1.55202 41 1PZ 1.56532 42 13 O 1S 1.88290 43 1PX 1.34887 44 1PY 1.68104 45 1PZ 1.74679 46 14 C 1S 1.12111 47 1PX 1.11305 48 1PY 1.07411 49 1PZ 1.07628 50 15 H 1S 0.83486 51 16 H 1S 0.83819 52 17 C 1S 1.12098 53 1PX 1.04353 54 1PY 1.14181 55 1PZ 1.01453 56 18 H 1S 0.84058 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572709 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659602 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 H 0.181509 10 H 0.154399 11 S 1.187507 12 O -0.572709 13 O -0.659602 14 C -0.384550 15 H 0.165137 16 H 0.161806 17 C -0.320848 18 H 0.159421 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 11 S 1.187507 12 O -0.572709 13 O -0.659602 14 C -0.057606 17 C -0.002433 APT charges: 1 1 C -0.387701 2 C 0.368123 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005142 7 H 0.204253 8 H 0.105456 9 H 0.174033 10 H 0.172483 11 S 1.476253 12 O -0.777551 13 O -0.775104 14 C -0.514758 15 H 0.186285 16 H 0.210540 17 C -0.411256 18 H 0.174688 19 H 0.206537 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183448 2 C 0.473579 3 C -0.057781 4 C 0.227688 5 C -0.413285 6 C 0.177626 11 S 1.476253 12 O -0.777551 13 O -0.775104 14 C -0.117933 17 C -0.030031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264868511D+02 E-N=-6.304227960856D+02 KE=-3.450288714843D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 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 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288714843D+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 --- -0.6207 -0.2294 -0.1785 0.6656 0.9589 1.2904 Low frequencies --- 61.5194 114.7519 173.0967 Diagonal vibrational polarizability: 21.1069489 26.0207410 22.2791109 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 -- 61.5194 114.7519 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.09 0.09 0.13 -0.07 0.20 0.00 0.03 2 6 -0.01 -0.01 0.09 0.03 0.06 -0.05 0.03 0.00 0.10 3 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 4 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 5 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 6 6 0.03 0.07 0.02 0.03 0.16 -0.10 0.13 0.01 0.06 7 1 -0.04 0.09 0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 8 1 -0.03 -0.02 0.16 0.07 0.03 0.00 0.06 -0.01 0.12 9 1 0.05 0.03 -0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 10 1 0.04 0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 11 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 12 8 0.02 -0.10 0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 13 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 14 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 15 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 16 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 17 6 0.10 0.06 -0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 18 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 19 1 0.13 0.07 -0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 4 5 6 A A A Frequencies -- 217.1314 288.5258 300.3964 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 -0.08 0.02 0.05 2 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 -0.01 0.01 0.03 3 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 -0.04 -0.01 0.02 4 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 -0.02 -0.01 5 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 0.03 -0.03 -0.04 6 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 -0.06 0.02 0.03 7 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 -0.20 0.04 0.10 8 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 0.04 0.00 0.03 9 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 0.05 -0.03 -0.06 10 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 -0.15 0.06 0.07 11 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 0.02 -0.01 -0.03 12 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 -0.12 0.09 -0.07 13 8 -0.11 0.29 0.34 0.29 0.11 -0.15 0.01 0.05 0.02 14 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 0.19 0.11 0.08 15 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 0.16 0.34 0.16 16 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 0.41 0.03 0.10 17 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 0.04 -0.25 -0.04 18 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 -0.09 -0.42 -0.16 19 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 0.27 -0.33 0.01 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 2 6 0.10 -0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 0.11 -0.02 0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 4 6 0.07 0.00 0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 5 6 0.04 0.00 0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 6 6 -0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 7 1 0.05 0.02 0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 8 1 0.09 -0.05 0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 9 1 0.14 -0.01 -0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 10 1 -0.63 0.12 0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 11 16 -0.01 -0.09 -0.03 0.02 -0.14 0.11 0.00 0.02 0.05 12 8 -0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 13 8 0.00 0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 14 6 -0.04 -0.08 -0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 15 1 -0.04 -0.22 -0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 16 1 -0.16 -0.03 -0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 17 6 0.09 0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 18 1 0.18 0.23 0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 19 1 -0.03 0.17 -0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 10 11 12 A A A Frequencies -- 445.7069 470.3733 529.7508 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 2 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 3 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 0.07 -0.04 0.13 4 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 6 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 7 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 8 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 9 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 10 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 11 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 12 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 13 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 14 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 16 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 17 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 18 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 19 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 2 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 3 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 4 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 5 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 6 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 7 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 8 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 9 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 10 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 11 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 12 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 13 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 15 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 16 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 17 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 19 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.4944 699.5870 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 2 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 6 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 7 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 8 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 9 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 10 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 11 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 12 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 13 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 14 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 15 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 16 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 17 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 18 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 19 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 2 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 4 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 5 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 6 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 7 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 8 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 9 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 10 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 11 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 14 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 15 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 16 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 17 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 18 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 19 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 7 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 8 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 9 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 10 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 11 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 16 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 17 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 18 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 19 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1027.2302 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1029 35.1283 108.4676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 4 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 8 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 9 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 10 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 11 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 13 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 15 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 16 1 -0.14 0.06 0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 17 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 18 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 19 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 28 29 30 A A A Frequencies -- 1069.4482 1076.7636 1086.2637 Red. masses -- 1.7458 4.2553 1.6084 Frc consts -- 1.1764 2.9068 1.1182 IR Inten -- 36.4399 180.4243 53.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 2 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 5 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 6 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 7 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 8 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 9 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 10 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 11 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 12 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 13 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 14 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 15 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 16 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 17 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 18 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 19 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4118 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1244 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 4 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 8 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 9 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 10 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 11 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 13 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 16 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.2812 1230.0016 1262.9239 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1100 42.6329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 4 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 7 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 8 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 9 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 10 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 11 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 13 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 16 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 17 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.2795 1313.6125 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9231 7.3894 18.6837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 2 6 0.05 0.00 0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 3 6 -0.03 0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 4 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 5 6 0.03 0.10 -0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 6 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 7 1 0.19 0.29 0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 8 1 0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 9 1 0.16 0.00 0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 10 1 0.07 0.63 -0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 0.01 0.02 0.01 0.01 0.02 -0.05 0.00 15 1 0.02 -0.29 -0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 16 1 0.09 -0.04 0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 17 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 18 1 0.16 0.20 0.09 0.39 0.47 0.18 0.24 0.33 0.12 19 1 0.16 -0.05 0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 40 41 42 A A A Frequencies -- 1350.1956 1734.3112 1790.8077 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 3 6 0.01 0.11 0.02 -0.01 0.01 0.00 0.24 0.00 0.07 4 6 -0.07 -0.09 -0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 5 6 0.01 0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 6 6 0.00 0.00 0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 7 1 0.00 -0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 8 1 0.15 -0.06 0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 9 1 0.16 -0.06 0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 10 1 0.01 0.04 -0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.04 0.01 0.00 0.01 0.00 0.29 -0.43 0.06 15 1 0.02 0.37 0.06 0.00 -0.01 0.00 0.26 0.01 0.10 16 1 -0.47 0.17 -0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 17 6 0.07 0.00 0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 18 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9759 2706.3468 2719.9505 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 8 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 9 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 16 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 17 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4583 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1014 70.6767 107.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 8 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 9 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 10 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 16 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 17 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 19 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.3575 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5661 176.4929 145.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 8 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 9 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 10 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 15 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 16 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 17 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 19 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 -- 1083.810281841.480942089.15272 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857719 -105.591300 Total V=0 0.100061D+17 16.000265 36.841971 Vib (Bot) 0.221756D-59 -59.654125 -137.358699 Vib (Bot) 1 0.335611D+01 0.525836 1.210782 Vib (Bot) 2 0.178298D+01 0.251147 0.578288 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912076D+00 -0.039969 -0.092032 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074573 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235176D+01 0.371394 0.855166 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010304 -0.000009775 -0.000004547 2 6 -0.000018985 0.000011568 0.000011797 3 6 0.000001628 -0.000003746 -0.000004732 4 6 -0.000000483 -0.000004683 -0.000006030 5 6 -0.000003585 -0.000006631 0.000028452 6 6 -0.000005759 0.000017824 -0.000012824 7 1 -0.000000698 0.000002436 -0.000000759 8 1 -0.000001476 -0.000000648 -0.000002711 9 1 0.000000452 -0.000000568 -0.000002506 10 1 0.000003249 -0.000002488 0.000002388 11 16 0.000019554 -0.000014866 -0.000003544 12 8 0.000017090 0.000001969 -0.000000991 13 8 -0.000022926 0.000004456 -0.000007296 14 6 -0.000006259 0.000001820 0.000005015 15 1 0.000000937 0.000001191 -0.000002397 16 1 0.000001416 0.000001916 -0.000000735 17 6 0.000006108 0.000001863 -0.000003733 18 1 0.000000242 -0.000000734 0.000001843 19 1 -0.000000810 -0.000000903 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028452 RMS 0.000008425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024463 RMS 0.000003856 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007203 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R16 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A4 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A8 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A9 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A26 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A27 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A28 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A29 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A30 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 D1 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D2 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D3 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D4 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D5 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D6 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D7 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D8 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D9 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D10 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D11 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D12 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D13 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D14 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D15 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D16 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D17 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D18 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D19 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D20 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D21 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D22 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D23 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D24 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D25 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D26 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D27 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D28 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D29 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D30 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D31 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D32 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D33 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D34 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D35 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D36 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D37 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D38 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D39 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D40 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D41 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D42 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D43 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D44 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D45 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D46 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D47 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D48 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D49 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.251546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,11) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.697 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4563 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,12) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,12) 106.1415 -DE/DX = 0.0 ! ! A9 A(8,2,12) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,14) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,11) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,11) 104.3265 -DE/DX = 0.0 ! ! A21 A(9,5,11) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.5908 -DE/DX = 0.0 ! ! A25 A(5,11,12) 96.6843 -DE/DX = 0.0 ! ! A26 A(5,11,13) 106.6462 -DE/DX = 0.0 ! ! A27 A(12,11,13) 111.5745 -DE/DX = 0.0 ! ! A28 A(2,12,11) 117.0874 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4292 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.6929 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8765 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.5851 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.4164 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9984 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) -115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -125.2993 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 4.4849 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -62.6885 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) 117.7417 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) -52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,12,11) 63.5586 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) -175.6715 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 173.0529 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -7.394 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 179.446 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) -0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -174.5344 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 66.0232 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) 135.4818 -DE/DX = 0.0 ! ! D32 D(14,4,5,9) 6.1608 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,14,15) 0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,14,16) 179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,14,15) 179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,14,16) -1.1193 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -131.4791 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -179.8558 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -2.0221 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -59.729 -DE/DX = 0.0 ! ! D43 D(11,5,6,10) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,11,12) -58.4868 -DE/DX = 0.0 ! ! D45 D(4,5,11,13) -173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,11,12) 57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,11,13) -57.1788 -DE/DX = 0.0 ! ! D48 D(9,5,11,12) 179.8558 -DE/DX = 0.0 ! ! D49 D(9,5,11,13) 64.9288 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) -3.9229 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 12:24:22 2018.