Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. 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 03-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 3\endo rerun\ex3endots_cyy113.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -3.21981 -1.22291 0. C -4.28401 -1.50774 -0.78864 C -5.25993 -0.48485 -1.15404 C -5.04913 0.86079 -0.63959 C -3.90594 1.09559 0.23091 C -3.02332 0.11056 0.5261 H -6.60358 -1.84639 -2.12899 H -2.48709 -1.98526 0.26458 H -4.44686 -2.51081 -1.18079 C -6.40468 -0.82584 -1.83391 C -5.98973 1.84553 -0.83884 H -3.78188 2.10383 0.62695 H -2.15856 0.28612 1.16163 H -6.68923 1.84561 -1.66912 O -7.53654 1.01581 0.11979 S -7.84168 -0.40646 0.04204 H -5.96274 2.78194 -0.29301 H -7.00165 -0.11067 -2.38269 O -7.58033 -1.46808 0.95407 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3763 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1463 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4567 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8017 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4853 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.558 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3723 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0694 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5318 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4419 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6461 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2934 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7433 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5168 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6282 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1064 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.261 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1485 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9875 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8628 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5067 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.1515 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.606 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4428 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.3429 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 121.8752 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 113.6402 calculate D2E/DX2 analytically ! ! A26 A(15,11,17) 97.8316 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.7843 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 114.5622 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 130.9474 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8805 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3246 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4337 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3613 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1539 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4549 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8513 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2425 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0365 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0015 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7668 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1952 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5978 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.9692 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.3511 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0203 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.0915 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.9561 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.8381 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 26.2973 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3742 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.3758 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7635 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9865 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.8955 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.1637 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 166.5262 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.9028 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -111.038 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -5.6754 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.5044 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9023 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2765 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3168 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -39.9864 calculate D2E/DX2 analytically ! ! D36 D(17,11,15,16) -164.2387 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,19) 100.8506 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,19) 134.0096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219814 -1.222910 0.000000 2 6 0 -4.284006 -1.507736 -0.788635 3 6 0 -5.259927 -0.484852 -1.154038 4 6 0 -5.049133 0.860790 -0.639592 5 6 0 -3.905937 1.095595 0.230911 6 6 0 -3.023319 0.110558 0.526100 7 1 0 -6.603582 -1.846386 -2.128987 8 1 0 -2.487092 -1.985263 0.264579 9 1 0 -4.446855 -2.510810 -1.180790 10 6 0 -6.404681 -0.825835 -1.833908 11 6 0 -5.989734 1.845532 -0.838836 12 1 0 -3.781880 2.103831 0.626945 13 1 0 -2.158560 0.286116 1.161625 14 1 0 -6.689230 1.845607 -1.669124 15 8 0 -7.536536 1.015806 0.119787 16 16 0 -7.841678 -0.406458 0.042035 17 1 0 -5.962740 2.781938 -0.293010 18 1 0 -7.001650 -0.110668 -2.382693 19 8 0 -7.580329 -1.468081 0.954065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354834 0.000000 3 C 2.457355 1.460217 0.000000 4 C 2.845574 2.493501 1.455967 0.000000 5 C 2.428899 2.821302 2.499837 1.455955 0.000000 6 C 1.446903 2.436542 2.860034 2.454711 1.355156 7 H 4.046133 2.700307 2.147023 3.458816 4.636988 8 H 1.089984 2.136865 3.457213 3.934666 3.392041 9 H 2.135083 1.089249 2.183187 3.467466 3.910454 10 C 3.696521 2.460660 1.374392 2.471559 3.768168 11 C 4.217990 3.762504 2.462247 1.376279 2.459466 12 H 3.431644 3.911446 3.472435 2.180641 1.090309 13 H 2.180090 3.396901 3.946538 3.453990 2.138881 14 H 4.923273 4.219629 2.781953 2.172491 3.452444 15 O 4.864184 4.215738 3.009577 2.605352 3.633175 16 S 4.693611 3.815738 2.846432 3.141471 4.216858 17 H 4.862952 4.633044 3.450686 2.155367 2.710846 18 H 4.606147 3.446507 2.164072 2.791855 4.227225 19 O 4.470396 3.728850 3.285590 3.790823 4.538341 6 7 8 9 10 6 C 0.000000 7 H 4.867998 0.000000 8 H 2.179082 4.763815 0.000000 9 H 3.436786 2.447858 2.491177 0.000000 10 C 4.228484 1.080813 4.592976 2.664355 0.000000 11 C 3.697675 3.958732 5.306695 4.634126 2.880721 12 H 2.135116 5.582238 4.304471 5.000501 4.638731 13 H 1.087438 5.927387 2.464100 4.306506 5.314057 14 H 4.611757 3.721508 6.006058 4.923930 2.691603 15 O 4.621006 3.757596 5.875735 4.865660 2.913702 16 S 4.870134 2.884374 5.586926 4.177131 2.400000 17 H 4.055540 5.020246 5.925980 5.576669 3.947873 18 H 4.933268 1.798761 5.559082 3.705702 1.081203 19 O 4.841652 3.256126 5.165649 3.932372 3.093125 11 12 13 14 15 11 C 0.000000 12 H 2.662678 0.000000 13 H 4.594727 2.495023 0.000000 14 H 1.085667 3.713663 5.565260 0.000000 15 O 2.000000 3.941884 5.526346 2.146322 0.000000 16 S 3.045831 4.808912 5.833607 3.054177 1.456706 17 H 1.084210 2.462173 4.776701 1.816093 2.401345 18 H 2.689644 4.932428 6.014578 2.105659 2.795971 19 O 4.089562 5.224345 5.702269 4.319225 2.620617 16 17 18 19 16 S 0.000000 17 H 3.715983 0.000000 18 H 2.583108 3.716622 0.000000 19 O 1.423779 4.715342 3.648478 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556921 -1.105520 -0.265069 2 6 0 -1.492729 -1.390346 0.523566 3 6 0 -0.516808 -0.367462 0.888969 4 6 0 -0.727602 0.978180 0.374523 5 6 0 -1.870798 1.212985 -0.495980 6 6 0 -2.753416 0.227949 -0.791169 7 1 0 0.826847 -1.728996 1.863918 8 1 0 -3.289643 -1.867872 -0.529648 9 1 0 -1.329880 -2.393420 0.915721 10 6 0 0.627946 -0.708445 1.568839 11 6 0 0.213000 1.962922 0.573767 12 1 0 -1.994854 2.221221 -0.892014 13 1 0 -3.618175 0.403507 -1.426694 14 1 0 0.912496 1.962997 1.404055 15 8 0 1.759801 1.133195 -0.384856 16 16 0 2.064943 -0.289069 -0.307104 17 1 0 0.186006 2.899328 0.027941 18 1 0 1.224915 0.006722 2.117624 19 8 0 1.803594 -1.350692 -1.219134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6539141 0.8075624 0.6944096 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.831880555518 -2.089129100970 -0.500907708947 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 -2.820849248221 -2.627372705439 0.989396459861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.976625380148 -0.694402509775 1.679908057996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.374967717637 1.848492436021 0.707746007838 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.535294970379 2.292210084411 -0.937266260018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.203201704398 0.430760312584 -1.495092627458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.562513986965 -3.267329482478 3.522294661527 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 -6.216524802995 -3.529767164675 -1.000889559460 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 -2.513109679219 -4.522907928218 1.730462011503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.186646019120 -1.338767500188 2.964676163961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.402511006615 3.709384713089 1.084262601458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.769728280960 4.197500056394 -1.685662059329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.837359307985 0.762517234083 -2.696060828060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.724366877697 3.709526134311 2.653279532880 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 O15 Shell 15 SP 6 bf 39 - 42 3.325542802790 2.141429126145 -0.727272333227 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 S16 Shell 16 SPD 6 bf 43 - 51 3.902176987700 -0.546260456980 -0.580342346943 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 H17 Shell 17 S 6 bf 52 - 52 0.351500152017 5.478935614175 0.052800945250 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 H18 Shell 18 S 6 bf 53 - 53 2.314754254086 0.012702006030 4.001729519797 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 O19 Shell 19 SP 6 bf 54 - 57 3.408298484785 -2.552437068187 -2.303829271919 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2067064664 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) = -0.504002016123E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9999 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 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= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.02D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16900 -1.09745 -1.08411 -1.01331 -0.98675 Alpha occ. eigenvalues -- -0.90047 -0.84439 -0.77143 -0.75028 -0.71334 Alpha occ. eigenvalues -- -0.63112 -0.60884 -0.58883 -0.56833 -0.54589 Alpha occ. eigenvalues -- -0.53565 -0.52462 -0.51722 -0.50977 -0.49444 Alpha occ. eigenvalues -- -0.47793 -0.45355 -0.44422 -0.43186 -0.42726 Alpha occ. eigenvalues -- -0.39685 -0.37451 -0.34296 -0.30779 Alpha virt. eigenvalues -- -0.03032 -0.01399 0.01947 0.03310 0.04590 Alpha virt. eigenvalues -- 0.09472 0.10285 0.14429 0.14604 0.16291 Alpha virt. eigenvalues -- 0.17248 0.18419 0.18876 0.19558 0.20824 Alpha virt. eigenvalues -- 0.20995 0.21209 0.21600 0.21706 0.22554 Alpha virt. eigenvalues -- 0.22798 0.22943 0.23677 0.27939 0.28918 Alpha virt. eigenvalues -- 0.29469 0.30093 0.33090 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16900 -1.09745 -1.08411 -1.01331 -0.98675 1 1 C 1S 0.01454 -0.23451 -0.22818 0.37700 -0.14616 2 1PX 0.00821 -0.06737 -0.05696 0.01973 -0.08302 3 1PY 0.00434 -0.05879 -0.05220 0.06432 0.08528 4 1PZ 0.00329 -0.02740 -0.02268 -0.00487 -0.07989 5 2 C 1S 0.03084 -0.25778 -0.22670 0.15726 -0.36415 6 1PX 0.01307 -0.00169 0.01634 -0.15047 -0.04607 7 1PY 0.01317 -0.09186 -0.06986 0.00139 -0.01878 8 1PZ 0.00072 0.02592 0.03093 -0.09741 -0.02367 9 3 C 1S 0.08477 -0.34161 -0.21193 -0.26299 -0.32219 10 1PX 0.03072 0.02289 0.05370 -0.15037 -0.03502 11 1PY 0.00678 -0.03966 -0.00050 -0.08122 0.18353 12 1PZ -0.00875 0.03816 0.03585 -0.06075 -0.05971 13 4 C 1S 0.06222 -0.35065 -0.19527 -0.28587 0.27648 14 1PX 0.02264 -0.00074 0.05348 -0.16806 -0.03328 15 1PY -0.01657 0.04979 0.04810 -0.04309 0.19470 16 1PZ 0.00357 0.00439 0.01604 -0.08483 -0.09137 17 5 C 1S 0.02072 -0.26561 -0.21862 0.13625 0.38590 18 1PX 0.00941 -0.02911 0.00052 -0.13636 0.02577 19 1PY -0.00711 0.07756 0.07285 -0.10343 0.00993 20 1PZ 0.00602 -0.04207 -0.02392 -0.05855 0.01522 21 6 C 1S 0.01268 -0.23245 -0.22265 0.36205 0.18803 22 1PX 0.00736 -0.07870 -0.06533 0.03500 0.05530 23 1PY -0.00057 0.00560 0.01003 -0.05248 0.13107 24 1PZ 0.00432 -0.05410 -0.04722 0.03959 -0.00174 25 7 H 1S 0.02927 -0.05183 -0.02883 -0.10006 -0.14248 26 8 H 1S 0.00297 -0.06665 -0.06868 0.14431 -0.05939 27 9 H 1S 0.01094 -0.07797 -0.06963 0.04121 -0.16711 28 10 C 1S 0.08403 -0.17064 -0.06879 -0.29657 -0.31483 29 1PX 0.00204 0.07023 0.05260 0.06597 0.09923 30 1PY 0.01577 -0.04157 0.00207 -0.05889 0.02050 31 1PZ -0.04005 0.04620 0.02448 0.04089 0.04543 32 11 C 1S 0.04147 -0.20494 -0.04645 -0.35299 0.30494 33 1PX 0.00170 0.04243 0.05636 0.05050 -0.08532 34 1PY -0.02972 0.08134 0.01859 0.08230 -0.02121 35 1PZ -0.00321 0.01284 0.00113 -0.01345 -0.04188 36 12 H 1S 0.00589 -0.08361 -0.06645 0.03098 0.17906 37 13 H 1S 0.00245 -0.06541 -0.06623 0.13694 0.07578 38 14 H 1S 0.02421 -0.08640 -0.00061 -0.15680 0.09354 39 15 O 1S 0.38285 -0.31873 0.54695 0.14565 0.03016 40 1PX 0.02312 0.00864 0.04495 0.06711 -0.02936 41 1PY -0.22862 0.07817 -0.16841 -0.06718 0.02114 42 1PZ -0.00645 -0.03908 0.02204 -0.03832 0.00626 43 16 S 1S 0.62325 0.02736 0.07694 0.04022 -0.00964 44 1PX -0.12277 0.02805 -0.00967 0.03350 0.01436 45 1PY 0.00553 -0.25397 0.36516 0.08251 -0.00100 46 1PZ -0.18733 -0.12454 0.08924 -0.04411 -0.04273 47 1D 0 -0.02081 0.01955 -0.03405 -0.01144 -0.00005 48 1D+1 0.01235 0.00989 -0.00695 0.00382 0.00404 49 1D-1 0.05874 0.03715 -0.03940 -0.00507 0.00740 50 1D+2 -0.07924 0.00197 -0.02817 -0.01928 -0.00345 51 1D-2 -0.00293 0.02193 -0.03019 -0.00461 -0.00163 52 17 H 1S 0.00990 -0.06921 -0.01596 -0.12469 0.14486 53 18 H 1S 0.03973 -0.07232 -0.01013 -0.13595 -0.09931 54 19 O 1S 0.49476 0.36679 -0.39295 -0.03138 0.05562 55 1PX 0.03363 0.03362 -0.02667 0.00768 0.00788 56 1PY 0.22213 0.08314 -0.06389 0.00867 0.01195 57 1PZ 0.16178 0.07997 -0.08431 -0.01301 -0.00123 6 7 8 9 10 O O O O O Eigenvalues -- -0.90047 -0.84439 -0.77143 -0.75028 -0.71334 1 1 C 1S 0.31324 0.26139 0.11800 0.12536 0.20583 2 1PX 0.07206 -0.16471 -0.13276 0.00528 -0.05591 3 1PY -0.14457 0.06659 0.14117 -0.11569 -0.13220 4 1PZ 0.09164 -0.13102 -0.12837 0.03593 0.00350 5 2 C 1S 0.27604 -0.20347 -0.30069 -0.00730 -0.13453 6 1PX -0.16802 -0.11175 -0.02657 -0.14017 -0.19832 7 1PY -0.04851 -0.06570 0.18071 -0.08014 -0.05550 8 1PZ -0.09370 -0.06079 -0.06745 -0.07684 -0.11236 9 3 C 1S -0.14720 -0.17049 0.18253 -0.17277 -0.14329 10 1PX -0.14022 0.22411 0.00350 0.04956 0.10423 11 1PY 0.02211 -0.01763 0.31445 0.05166 0.13715 12 1PZ -0.08256 0.13560 -0.07980 -0.01184 0.04940 13 4 C 1S 0.09039 -0.21300 0.23130 0.10666 0.17625 14 1PX 0.14515 0.17344 0.08703 -0.06472 -0.11982 15 1PY 0.13837 0.12656 -0.24916 0.10603 0.04521 16 1PZ 0.04607 0.07039 0.14024 -0.06677 -0.09903 17 5 C 1S -0.30386 -0.16242 -0.28141 0.08655 0.10870 18 1PX 0.13166 -0.15461 0.05644 0.12527 0.20290 19 1PY 0.05921 -0.03966 -0.16805 0.08489 0.08341 20 1PZ 0.06794 -0.09697 0.09151 0.06207 0.11414 21 6 C 1S -0.24751 0.31553 0.09500 -0.15430 -0.20239 22 1PX -0.04623 -0.12399 -0.07307 0.04305 0.06888 23 1PY -0.20780 -0.13838 -0.22952 -0.03723 -0.10534 24 1PZ 0.03025 -0.04350 0.02100 0.04014 0.07917 25 7 H 1S -0.14385 0.16246 -0.17520 0.07008 0.15375 26 8 H 1S 0.15714 0.17328 0.06649 0.09754 0.17376 27 9 H 1S 0.11520 -0.07627 -0.25226 0.01180 -0.07223 28 10 C 1S -0.32410 0.33169 -0.16156 0.09472 0.24588 29 1PX 0.03316 0.08929 -0.05470 0.15560 0.12355 30 1PY 0.00046 0.01780 0.14701 -0.00315 -0.00026 31 1PZ 0.01369 0.05913 -0.07582 0.03039 0.13417 32 11 C 1S 0.37503 0.26060 -0.14937 -0.06619 -0.21947 33 1PX -0.00956 0.09757 -0.05017 -0.14226 -0.11473 34 1PY 0.00540 0.05610 -0.17891 -0.03753 -0.12151 35 1PZ -0.00160 0.05478 0.04615 -0.01239 -0.08654 36 12 H 1S -0.12704 -0.06164 -0.24585 0.06436 0.05751 37 13 H 1S -0.11889 0.20052 0.04895 -0.10781 -0.16459 38 14 H 1S 0.16221 0.18909 -0.07515 -0.08781 -0.17903 39 15 O 1S 0.05759 -0.03800 -0.08433 -0.43772 0.25382 40 1PX -0.04908 -0.05567 0.01657 0.08324 -0.00842 41 1PY 0.05016 0.04196 -0.06862 -0.27278 0.12743 42 1PZ 0.01944 0.06340 -0.01203 0.00547 -0.04009 43 16 S 1S -0.04448 0.02185 0.04340 0.44048 -0.27444 44 1PX 0.01137 -0.03052 -0.00418 0.02021 -0.01970 45 1PY -0.00225 -0.03939 0.01790 0.00699 0.00126 46 1PZ -0.04551 0.07186 -0.01175 0.08315 -0.00122 47 1D 0 0.00021 0.00732 -0.00238 -0.00036 0.00058 48 1D+1 0.00431 -0.00490 0.00014 -0.00456 -0.00092 49 1D-1 0.00895 0.00411 -0.00192 -0.01379 -0.00280 50 1D+2 -0.00146 0.01064 0.00057 0.00581 -0.00612 51 1D-2 -0.00217 0.00086 -0.00235 -0.00051 0.00128 52 17 H 1S 0.17404 0.12979 -0.17617 -0.04820 -0.13995 53 18 H 1S -0.13074 0.21426 -0.06699 0.10312 0.18807 54 19 O 1S 0.06804 -0.00696 -0.05051 -0.42190 0.27531 55 1PX 0.00506 -0.00857 0.00204 0.03629 -0.03488 56 1PY 0.00354 -0.00908 0.02148 0.14598 -0.13319 57 1PZ -0.01012 0.01985 0.00588 0.14744 -0.10642 11 12 13 14 15 O O O O O Eigenvalues -- -0.63112 -0.60884 -0.58883 -0.56833 -0.54589 1 1 C 1S -0.03337 -0.02664 0.18300 0.02302 -0.02899 2 1PX 0.26314 0.10537 -0.11343 -0.04024 -0.11177 3 1PY 0.20959 -0.25216 -0.13332 -0.01353 -0.09891 4 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07558 52 17 H 1S 0.00000 0.85424 53 18 H 1S 0.00000 0.00000 0.83000 54 19 O 1S 0.00000 0.00000 0.00000 1.87421 55 1PX 0.00000 0.00000 0.00000 0.00000 1.63895 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.48083 57 1PZ 0.00000 1.61351 Gross orbital populations: 1 1 1 C 1S 1.10789 2 1PX 0.99773 3 1PY 1.00530 4 1PZ 0.94633 5 2 C 1S 1.11254 6 1PX 1.01276 7 1PY 1.06898 8 1PZ 1.05193 9 3 C 1S 1.08815 10 1PX 0.90068 11 1PY 0.92948 12 1PZ 0.88358 13 4 C 1S 1.08670 14 1PX 1.01386 15 1PY 0.99476 16 1PZ 1.07668 17 5 C 1S 1.10809 18 1PX 0.95985 19 1PY 1.04485 20 1PZ 0.95741 21 6 C 1S 1.10534 22 1PX 1.06265 23 1PY 0.98834 24 1PZ 1.06050 25 7 H 1S 0.82813 26 8 H 1S 0.85883 27 9 H 1S 0.83937 28 10 C 1S 1.12685 29 1PX 1.09807 30 1PY 1.16682 31 1PZ 1.14564 32 11 C 1S 1.13770 33 1PX 0.91843 34 1PY 1.02184 35 1PZ 0.99239 36 12 H 1S 0.85888 37 13 H 1S 0.84699 38 14 H 1S 0.85338 39 15 O 1S 1.88438 40 1PX 1.61330 41 1PY 1.42717 42 1PZ 1.70625 43 16 S 1S 1.87984 44 1PX 0.83390 45 1PY 0.77690 46 1PZ 0.85172 47 1D 0 0.06879 48 1D+1 0.01780 49 1D-1 0.13788 50 1D+2 0.17705 51 1D-2 0.07558 52 17 H 1S 0.85424 53 18 H 1S 0.83000 54 19 O 1S 1.87421 55 1PX 1.63895 56 1PY 1.48083 57 1PZ 1.61351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057256 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246212 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216838 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828128 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839372 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.537371 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070357 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858879 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846988 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853383 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631098 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819453 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854236 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829996 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.607507 Mulliken charges: 1 1 C -0.057256 2 C -0.246212 3 C 0.198101 4 C -0.172000 5 C -0.070198 6 C -0.216838 7 H 0.171872 8 H 0.141174 9 H 0.160628 10 C -0.537371 11 C -0.070357 12 H 0.141121 13 H 0.153012 14 H 0.146617 15 O -0.631098 16 S 1.180547 17 H 0.145764 18 H 0.170004 19 O -0.607507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083917 2 C -0.085585 3 C 0.198101 4 C -0.172000 5 C 0.070923 6 C -0.063826 10 C -0.195496 11 C 0.222024 15 O -0.631098 16 S 1.180547 19 O -0.607507 APT charges: 1 1 C -0.057256 2 C -0.246212 3 C 0.198101 4 C -0.172000 5 C -0.070198 6 C -0.216838 7 H 0.171872 8 H 0.141174 9 H 0.160628 10 C -0.537371 11 C -0.070357 12 H 0.141121 13 H 0.153012 14 H 0.146617 15 O -0.631098 16 S 1.180547 17 H 0.145764 18 H 0.170004 19 O -0.607507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083917 2 C -0.085585 3 C 0.198101 4 C -0.172000 5 C 0.070923 6 C -0.063826 10 C -0.195496 11 C 0.222024 15 O -0.631098 16 S 1.180547 19 O -0.607507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0098 Y= 1.5121 Z= 2.2676 Tot= 2.7256 N-N= 3.412067064664D+02 E-N=-6.109992965685D+02 KE=-3.439986868122D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169001 -0.906432 2 O -1.097451 -1.033173 3 O -1.084105 -0.944967 4 O -1.013307 -1.014671 5 O -0.986754 -1.004242 6 O -0.900468 -0.909876 7 O -0.844393 -0.861805 8 O -0.771428 -0.776666 9 O -0.750282 -0.653057 10 O -0.713338 -0.690790 11 O -0.631119 -0.622628 12 O -0.608843 -0.580404 13 O -0.588827 -0.605320 14 O -0.568333 -0.457649 15 O -0.545892 -0.406201 16 O -0.535647 -0.429938 17 O -0.524618 -0.526192 18 O -0.517217 -0.450781 19 O -0.509768 -0.514888 20 O -0.494441 -0.485231 21 O -0.477928 -0.438752 22 O -0.453553 -0.429571 23 O -0.444224 -0.350503 24 O -0.431856 -0.407127 25 O -0.427261 -0.315293 26 O -0.396846 -0.382235 27 O -0.374515 -0.369925 28 O -0.342963 -0.289951 29 O -0.307786 -0.341667 30 V -0.030315 -0.296827 31 V -0.013992 -0.160387 32 V 0.019470 -0.126820 33 V 0.033100 -0.274775 34 V 0.045900 -0.211213 35 V 0.094721 -0.192242 36 V 0.102846 -0.080120 37 V 0.144289 -0.215837 38 V 0.146039 -0.210304 39 V 0.162911 -0.227645 40 V 0.172477 -0.198380 41 V 0.184192 -0.224586 42 V 0.188758 -0.202163 43 V 0.195583 -0.213393 44 V 0.208242 -0.227113 45 V 0.209950 -0.232105 46 V 0.212088 -0.259049 47 V 0.215997 -0.240536 48 V 0.217064 -0.243091 49 V 0.225536 -0.220662 50 V 0.227980 -0.215129 51 V 0.229431 -0.234127 52 V 0.236766 -0.245629 53 V 0.279394 -0.062753 54 V 0.289176 -0.120859 55 V 0.294686 -0.097921 56 V 0.300927 -0.102337 57 V 0.330899 -0.038906 Total kinetic energy from orbitals=-3.439986868122D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.519 4.399 122.602 18.094 2.123 54.318 Calling FoFJK, ICntrl= 100147 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 0.000029793 0.000025228 0.000029552 2 6 -0.000045226 -0.000005442 -0.000037154 3 6 0.000008511 -0.000007402 0.000006299 4 6 -0.000052152 0.000027575 -0.000020922 5 6 -0.000018544 0.000042338 0.000000283 6 6 0.000014202 -0.000039364 -0.000003867 7 1 -0.000001007 -0.000000603 0.000006184 8 1 0.000005117 -0.000009271 -0.000005612 9 1 0.000004820 0.000000067 0.000007044 10 6 -0.003493684 0.001008102 0.004581821 11 6 -0.000462181 -0.000260317 0.000364876 12 1 0.000002607 -0.000008327 -0.000005044 13 1 0.000001616 0.000005821 0.000011381 14 1 -0.000013093 -0.000020011 -0.000012865 15 8 0.000524984 0.000280326 -0.000342340 16 16 0.003497554 -0.001029424 -0.004572258 17 1 0.000003740 -0.000027563 -0.000005911 18 1 -0.000012367 0.000017336 0.000007318 19 8 0.000005312 0.000000931 -0.000008785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581821 RMS 0.001102754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013157849 RMS 0.002899680 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07824 0.00688 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01666 0.01984 0.02262 0.02311 Eigenvalues --- 0.02471 0.02704 0.02909 0.03044 0.03306 Eigenvalues --- 0.03709 0.06392 0.07575 0.07894 0.08564 Eigenvalues --- 0.09467 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13789 0.14837 0.14989 0.16492 Eigenvalues --- 0.19219 0.20750 0.24384 0.26263 0.26369 Eigenvalues --- 0.26794 0.27163 0.27484 0.27947 0.28064 Eigenvalues --- 0.29667 0.40524 0.41377 0.43048 0.46024 Eigenvalues --- 0.48823 0.57143 0.63818 0.66526 0.70480 Eigenvalues --- 0.80669 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65438 0.29112 -0.28116 -0.23796 0.22268 R19 R18 R7 A29 R9 1 0.20431 -0.16486 0.16312 -0.13863 0.13638 RFO step: Lambda0=1.585755473D-03 Lambda=-2.41942945D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04012681 RMS(Int)= 0.00080294 Iteration 2 RMS(Cart)= 0.00124274 RMS(Int)= 0.00027022 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00027022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56027 0.00039 0.00000 -0.00161 -0.00161 2.55865 R2 2.73425 0.00062 0.00000 0.00337 0.00336 2.73762 R3 2.05977 0.00001 0.00000 0.00025 0.00025 2.06002 R4 2.75941 -0.00026 0.00000 0.00077 0.00077 2.76018 R5 2.05838 0.00000 0.00000 0.00071 0.00071 2.05909 R6 2.75138 -0.00267 0.00000 0.00819 0.00819 2.75957 R7 2.59723 0.00039 0.00000 0.00034 0.00034 2.59757 R8 2.75136 -0.00034 0.00000 0.00766 0.00766 2.75902 R9 2.60079 -0.00252 0.00000 -0.01592 -0.01592 2.58487 R10 2.56087 0.00032 0.00000 -0.00322 -0.00322 2.55766 R11 2.06038 -0.00001 0.00000 0.00014 0.00014 2.06052 R12 2.05496 0.00001 0.00000 0.00078 0.00078 2.05574 R13 2.04244 0.00000 0.00000 0.00350 0.00350 2.04594 R14 2.04318 0.00001 0.00000 0.00495 0.00495 2.04813 R15 2.05161 -0.00011 0.00000 -0.00292 -0.00270 2.04891 R16 3.77945 -0.00423 0.00000 0.19086 0.19084 3.97029 R17 2.04886 -0.00003 0.00000 -0.00229 -0.00229 2.04657 R18 4.05596 -0.00080 0.00000 0.02453 0.02443 4.08039 R19 2.75278 0.00051 0.00000 -0.00998 -0.00998 2.74279 R20 2.69055 -0.00001 0.00000 0.00442 0.00442 2.69497 A1 2.10839 0.00006 0.00000 0.00011 0.00011 2.10849 A2 2.12032 -0.00004 0.00000 0.00076 0.00076 2.12108 A3 2.05447 -0.00003 0.00000 -0.00087 -0.00087 2.05360 A4 2.12159 -0.00078 0.00000 0.00091 0.00091 2.12250 A5 2.11835 0.00039 0.00000 -0.00023 -0.00023 2.11812 A6 2.04325 0.00040 0.00000 -0.00068 -0.00068 2.04256 A7 2.05132 0.00056 0.00000 0.00082 0.00082 2.05214 A8 2.10211 0.00269 0.00000 -0.00050 -0.00051 2.10160 A9 2.12313 -0.00346 0.00000 -0.00074 -0.00074 2.12239 A10 2.06461 0.00109 0.00000 -0.00414 -0.00414 2.06047 A11 2.10737 -0.00660 0.00000 0.00591 0.00591 2.11328 A12 2.10341 0.00532 0.00000 -0.00109 -0.00110 2.10232 A13 2.12281 -0.00099 0.00000 0.00114 0.00114 2.12395 A14 2.04389 0.00049 0.00000 -0.00273 -0.00273 2.04116 A15 2.11640 0.00049 0.00000 0.00161 0.00161 2.11802 A16 2.09699 0.00000 0.00000 0.00128 0.00128 2.09827 A17 2.05927 0.00000 0.00000 -0.00177 -0.00177 2.05750 A18 2.12691 -0.00001 0.00000 0.00049 0.00049 2.12740 A19 2.12069 0.00000 0.00000 -0.00269 -0.00289 2.11780 A20 2.14940 -0.00001 0.00000 -0.00611 -0.00631 2.14309 A21 1.96534 0.00001 0.00000 -0.00174 -0.00195 1.96340 A22 2.15448 0.00143 0.00000 0.01281 0.01140 2.16589 A23 1.73386 -0.01316 0.00000 -0.03317 -0.03301 1.70085 A24 2.12712 0.00093 0.00000 0.00601 0.00541 2.13253 A25 1.98340 -0.00176 0.00000 -0.00409 -0.00513 1.97827 A26 1.70748 0.00976 0.00000 0.03534 0.03547 1.74296 A27 2.14299 -0.00956 0.00000 -0.02146 -0.02221 2.12079 A28 1.99949 -0.00696 0.00000 -0.00947 -0.00846 1.99103 A29 2.28546 0.00001 0.00000 -0.00861 -0.00861 2.27685 D1 0.01537 0.00063 0.00000 -0.00053 -0.00053 0.01484 D2 -3.12980 0.00124 0.00000 0.00144 0.00144 -3.12837 D3 -3.13171 -0.00013 0.00000 -0.00065 -0.00065 -3.13235 D4 0.00631 0.00048 0.00000 0.00132 0.00132 0.00763 D5 -0.00269 -0.00050 0.00000 0.00005 0.00005 -0.00263 D6 3.13208 -0.00061 0.00000 -0.00045 -0.00045 3.13163 D7 -3.13900 0.00023 0.00000 0.00016 0.00016 -3.13884 D8 -0.00423 0.00012 0.00000 -0.00035 -0.00035 -0.00458 D9 0.00064 0.00038 0.00000 -0.00116 -0.00117 -0.00053 D10 -3.01945 0.00258 0.00000 0.00273 0.00272 -3.01672 D11 -3.13752 -0.00020 0.00000 -0.00305 -0.00305 -3.14058 D12 0.12558 0.00199 0.00000 0.00084 0.00084 0.12642 D13 -0.02789 -0.00150 0.00000 0.00334 0.00333 -0.02455 D14 -3.03634 -0.00031 0.00000 -0.00238 -0.00238 -3.03872 D15 2.99064 -0.00327 0.00000 -0.00058 -0.00058 2.99006 D16 -0.01781 -0.00208 0.00000 -0.00629 -0.00630 -0.02411 D17 -0.01905 -0.00098 0.00000 -0.02563 -0.02560 -0.04465 D18 -2.80921 -0.00100 0.00000 0.01228 0.01225 -2.79696 D19 -3.03405 0.00099 0.00000 -0.02169 -0.02166 -3.05571 D20 0.45898 0.00098 0.00000 0.01622 0.01619 0.47516 D21 0.04144 0.00166 0.00000 -0.00395 -0.00395 0.03749 D22 -3.11324 0.00108 0.00000 -0.00235 -0.00234 -3.11558 D23 3.05020 -0.00047 0.00000 0.00230 0.00229 3.05249 D24 -0.10448 -0.00105 0.00000 0.00391 0.00390 -0.10059 D25 -0.45196 -0.00157 0.00000 0.07226 0.07230 -0.37967 D26 1.06751 -0.00812 0.00000 -0.03645 -0.03642 1.03109 D27 2.90643 -0.00492 0.00000 -0.01397 -0.01402 2.89241 D28 2.82574 0.00000 0.00000 0.06663 0.06666 2.89239 D29 -1.93798 -0.00656 0.00000 -0.04208 -0.04206 -1.98004 D30 -0.09905 -0.00335 0.00000 -0.01959 -0.01966 -0.11871 D31 -0.02626 -0.00065 0.00000 0.00217 0.00218 -0.02408 D32 3.12243 -0.00054 0.00000 0.00271 0.00271 3.12515 D33 3.12897 -0.00004 0.00000 0.00053 0.00053 3.12950 D34 -0.00553 0.00007 0.00000 0.00107 0.00107 -0.00446 D35 -0.69789 0.00012 0.00000 0.00319 0.00242 -0.69547 D36 -2.86651 -0.00005 0.00000 -0.00423 -0.00383 -2.87034 D37 1.76017 0.00082 0.00000 0.02026 0.02069 1.78087 D38 2.33891 -0.00084 0.00000 0.00697 0.00653 2.34544 Item Value Threshold Converged? Maximum Force 0.013158 0.000450 NO RMS Force 0.002900 0.000300 NO Maximum Displacement 0.139568 0.001800 NO RMS Displacement 0.040948 0.001200 NO Predicted change in Energy=-4.452898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232730 -1.221884 0.013783 2 6 0 -4.303878 -1.502933 -0.765264 3 6 0 -5.268745 -0.472694 -1.140847 4 6 0 -5.039567 0.881401 -0.644477 5 6 0 -3.883337 1.110445 0.217093 6 6 0 -3.014990 0.117644 0.520673 7 1 0 -6.623211 -1.831382 -2.104761 8 1 0 -2.508804 -1.990017 0.286289 9 1 0 -4.482970 -2.509810 -1.141303 10 6 0 -6.422440 -0.809785 -1.807785 11 6 0 -5.957607 1.874117 -0.851213 12 1 0 -3.743444 2.122623 0.597695 13 1 0 -2.144210 0.288214 1.150008 14 1 0 -6.705435 1.856585 -1.636082 15 8 0 -7.576986 0.954560 0.121506 16 16 0 -7.830236 -0.468800 -0.007104 17 1 0 -5.924725 2.811959 -0.310611 18 1 0 -7.004800 -0.091534 -2.373160 19 8 0 -7.558571 -1.541937 0.891996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353980 0.000000 3 C 2.457604 1.460624 0.000000 4 C 2.849873 2.498175 1.460301 0.000000 5 C 2.429894 2.823406 2.503934 1.460011 0.000000 6 C 1.448684 2.437445 2.861566 2.457603 1.353455 7 H 4.044141 2.698413 2.147031 3.464036 4.642441 8 H 1.090118 2.136658 3.457783 3.939052 3.392196 9 H 2.134497 1.089624 2.183411 3.472311 3.912933 10 C 3.696240 2.460814 1.374572 2.475022 3.772858 11 C 4.214071 3.761206 2.462913 1.367853 2.455009 12 H 3.433294 3.913617 3.476312 2.182558 1.090382 13 H 2.180890 3.397152 3.948382 3.457621 2.137980 14 H 4.925313 4.220445 2.781165 2.170110 3.457632 15 O 4.860153 4.187944 2.993086 2.651524 3.698173 16 S 4.658824 3.752258 2.801182 3.164983 4.257028 17 H 4.860449 4.631647 3.450877 2.149890 2.709407 18 H 4.604748 3.445628 2.162814 2.792326 4.230566 19 O 4.425675 3.652541 3.243305 3.818206 4.582354 6 7 8 9 10 6 C 0.000000 7 H 4.869380 0.000000 8 H 2.180229 4.761369 0.000000 9 H 3.438116 2.443183 2.491092 0.000000 10 C 4.229959 1.082665 4.592891 2.663799 0.000000 11 C 3.691377 3.968014 5.302800 4.634385 2.886942 12 H 2.134600 5.588424 4.305243 5.003044 4.643530 13 H 1.087849 5.928546 2.463590 4.306837 5.315769 14 H 4.614639 3.718538 6.008625 4.924384 2.686838 15 O 4.655273 3.691534 5.863801 4.813469 2.857981 16 S 4.879452 2.777356 5.542366 4.081215 2.310977 17 H 4.051780 5.026677 5.923157 5.575835 3.950479 18 H 4.933214 1.801311 5.557957 3.704747 1.083825 19 O 4.851414 3.152654 5.105664 3.811876 3.019214 11 12 13 14 15 11 C 0.000000 12 H 2.657745 0.000000 13 H 4.589332 2.495527 0.000000 14 H 1.084238 3.719399 5.570176 0.000000 15 O 2.100989 4.035737 5.569281 2.159250 0.000000 16 S 3.115849 4.876794 5.851741 3.053876 1.451423 17 H 1.082996 2.461339 4.774410 1.810834 2.523217 18 H 2.697540 4.936083 6.015169 2.104298 2.764972 19 O 4.155874 5.298189 5.721131 4.320760 2.612756 16 17 18 19 16 S 0.000000 17 H 3.806109 0.000000 18 H 2.534147 3.721686 0.000000 19 O 1.426115 4.803346 3.615463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511424 -1.173718 -0.225837 2 6 0 -1.421675 -1.401620 0.544728 3 6 0 -0.484286 -0.332931 0.880331 4 6 0 -0.762053 1.000271 0.353171 5 6 0 -1.936331 1.171475 -0.497354 6 6 0 -2.777447 0.145009 -0.763308 7 1 0 0.924560 -1.624155 1.858917 8 1 0 -3.214758 -1.970465 -0.468473 9 1 0 -1.206365 -2.392516 0.943535 10 6 0 0.688192 -0.617182 1.539076 11 6 0 0.127427 2.025685 0.521615 12 1 0 -2.112690 2.168753 -0.901416 13 1 0 -3.661497 0.272523 -1.384283 14 1 0 0.885938 2.051316 1.295938 15 8 0 1.761329 1.131535 -0.450502 16 16 0 2.060352 -0.279601 -0.289538 17 1 0 0.058171 2.947855 -0.042023 18 1 0 1.255532 0.132915 2.077738 19 8 0 1.810053 -1.383352 -1.157230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592141 0.8138215 0.6904328 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 341.2629172308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endots_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.017196 -0.003753 -0.010801 Ang= 2.37 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) = -0.539166208915E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 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 0.000161647 0.000228125 0.000177321 2 6 -0.000264684 0.000139637 -0.000223788 3 6 0.001163113 0.000348035 0.000287573 4 6 0.001056557 -0.001206071 0.000261146 5 6 -0.000285509 0.000121449 -0.000323576 6 6 0.000119658 -0.000333300 -0.000013083 7 1 0.000212991 -0.000142119 -0.000356850 8 1 -0.000003830 -0.000003504 -0.000002059 9 1 -0.000002314 -0.000004913 0.000014044 10 6 -0.000863930 -0.000102049 0.000066153 11 6 -0.001548517 0.000157671 0.000558453 12 1 0.000002920 -0.000004903 0.000001356 13 1 -0.000014761 -0.000000939 0.000005760 14 1 0.000052674 -0.000011214 -0.000288852 15 8 0.000301078 0.001370821 0.000085089 16 16 -0.000596544 -0.000864068 0.000155816 17 1 0.000239526 0.000380671 -0.000160903 18 1 0.000220672 0.000077391 -0.000437149 19 8 0.000049252 -0.000150719 0.000193547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548517 RMS 0.000462402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842318 RMS 0.000439024 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08142 0.00688 0.00837 0.00901 0.01111 Eigenvalues --- 0.01651 0.01672 0.01972 0.02275 0.02310 Eigenvalues --- 0.02634 0.02702 0.02883 0.03045 0.03273 Eigenvalues --- 0.03705 0.06382 0.07640 0.07892 0.08543 Eigenvalues --- 0.09471 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13787 0.14837 0.14993 0.16492 Eigenvalues --- 0.19243 0.20992 0.24397 0.26263 0.26367 Eigenvalues --- 0.26795 0.27156 0.27485 0.27951 0.28064 Eigenvalues --- 0.29659 0.40530 0.41408 0.43065 0.46021 Eigenvalues --- 0.48935 0.57358 0.63818 0.66527 0.70490 Eigenvalues --- 0.81073 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.66183 -0.28455 0.28239 -0.23784 0.21308 R19 R18 R7 A29 R9 1 0.20066 -0.16482 0.16128 -0.13466 0.13272 RFO step: Lambda0=2.506346003D-07 Lambda=-4.65337232D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624203 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73762 -0.00029 0.00000 -0.00029 -0.00029 2.73732 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00030 -0.00030 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75957 -0.00015 0.00000 -0.00052 -0.00052 2.75904 R7 2.59757 0.00076 0.00000 -0.00012 -0.00012 2.59744 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58487 0.00157 0.00000 0.00184 0.00184 2.58671 R10 2.55766 0.00017 0.00000 0.00042 0.00042 2.55808 R11 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R14 2.04813 0.00016 0.00000 -0.00018 -0.00018 2.04795 R15 2.04891 0.00018 0.00000 0.00082 0.00082 2.04973 R16 3.97029 0.00017 0.00000 -0.00571 -0.00572 3.96458 R17 2.04657 0.00026 0.00000 0.00055 0.00055 2.04711 R18 4.08039 0.00006 0.00000 0.00065 0.00066 4.08105 R19 2.74279 0.00106 0.00000 0.00162 0.00162 2.74442 R20 2.69497 0.00024 0.00000 -0.00038 -0.00038 2.69458 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00003 0.00000 0.00005 0.00005 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00026 0.00026 2.04283 A7 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05208 A8 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A9 2.12239 0.00019 0.00000 -0.00067 -0.00067 2.12172 A10 2.06047 -0.00004 0.00000 0.00067 0.00067 2.06114 A11 2.11328 0.00058 0.00000 -0.00123 -0.00124 2.11204 A12 2.10232 -0.00051 0.00000 0.00100 0.00100 2.10332 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05750 0.00003 0.00000 0.00017 0.00017 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.11780 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A20 2.14309 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A21 1.96340 0.00004 0.00000 -0.00052 -0.00052 1.96288 A22 2.16589 -0.00030 0.00000 -0.00238 -0.00240 2.16349 A23 1.70085 0.00184 0.00000 0.00478 0.00478 1.70563 A24 2.13253 -0.00006 0.00000 0.00089 0.00087 2.13340 A25 1.97827 0.00026 0.00000 0.00024 0.00022 1.97849 A26 1.74296 -0.00116 0.00000 0.00193 0.00193 1.74488 A27 2.12079 0.00102 0.00000 -0.00257 -0.00257 2.11821 A28 1.99103 0.00064 0.00000 -0.00494 -0.00493 1.98609 A29 2.27685 -0.00013 0.00000 -0.00031 -0.00031 2.27654 D1 0.01484 -0.00010 0.00000 -0.00010 -0.00010 0.01473 D2 -3.12837 -0.00018 0.00000 0.00007 0.00007 -3.12830 D3 -3.13235 0.00001 0.00000 0.00008 0.00008 -3.13228 D4 0.00763 -0.00006 0.00000 0.00025 0.00025 0.00787 D5 -0.00263 0.00008 0.00000 0.00074 0.00074 -0.00190 D6 3.13163 0.00009 0.00000 0.00067 0.00067 3.13229 D7 -3.13884 -0.00003 0.00000 0.00056 0.00056 -3.13827 D8 -0.00458 -0.00002 0.00000 0.00049 0.00049 -0.00408 D9 -0.00053 -0.00006 0.00000 -0.00178 -0.00178 -0.00231 D10 -3.01672 -0.00036 0.00000 -0.00344 -0.00344 -3.02016 D11 -3.14058 0.00001 0.00000 -0.00194 -0.00194 3.14067 D12 0.12642 -0.00029 0.00000 -0.00360 -0.00360 0.12281 D13 -0.02455 0.00024 0.00000 0.00296 0.00296 -0.02159 D14 -3.03872 0.00000 0.00000 -0.00104 -0.00104 -3.03975 D15 2.99006 0.00051 0.00000 0.00476 0.00476 2.99482 D16 -0.02411 0.00027 0.00000 0.00077 0.00077 -0.02334 D17 -0.04465 -0.00020 0.00000 -0.00340 -0.00340 -0.04805 D18 -2.79696 0.00055 0.00000 -0.00005 -0.00005 -2.79701 D19 -3.05571 -0.00049 0.00000 -0.00518 -0.00518 -3.06089 D20 0.47516 0.00025 0.00000 -0.00183 -0.00183 0.47334 D21 0.03749 -0.00026 0.00000 -0.00246 -0.00246 0.03503 D22 -3.11558 -0.00016 0.00000 -0.00180 -0.00181 -3.11739 D23 3.05249 0.00006 0.00000 0.00134 0.00134 3.05383 D24 -0.10059 0.00016 0.00000 0.00200 0.00200 -0.09859 D25 -0.37967 0.00001 0.00000 0.00120 0.00121 -0.37846 D26 1.03109 0.00113 0.00000 0.00765 0.00764 1.03873 D27 2.89241 0.00097 0.00000 0.01363 0.01363 2.90604 D28 2.89239 -0.00027 0.00000 -0.00286 -0.00285 2.88954 D29 -1.98004 0.00086 0.00000 0.00358 0.00358 -1.97646 D30 -0.11871 0.00070 0.00000 0.00956 0.00957 -0.10915 D31 -0.02408 0.00010 0.00000 0.00060 0.00060 -0.02348 D32 3.12515 0.00010 0.00000 0.00068 0.00068 3.12582 D33 3.12950 0.00000 0.00000 -0.00009 -0.00009 3.12941 D34 -0.00446 -0.00001 0.00000 -0.00002 -0.00001 -0.00448 D35 -0.69547 0.00015 0.00000 -0.00253 -0.00253 -0.69801 D36 -2.87034 -0.00002 0.00000 -0.00545 -0.00545 -2.87579 D37 1.78087 -0.00007 0.00000 0.00035 0.00035 1.78122 D38 2.34544 0.00011 0.00000 -0.00094 -0.00094 2.34450 Item Value Threshold Converged? Maximum Force 0.001842 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.021903 0.001800 NO RMS Displacement 0.006235 0.001200 NO Predicted change in Energy=-2.315424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230564 -1.222240 0.012419 2 6 0 -4.301363 -1.504009 -0.767070 3 6 0 -5.267298 -0.474556 -1.141434 4 6 0 -5.040894 0.878455 -0.641664 5 6 0 -3.884657 1.108882 0.218584 6 6 0 -3.014491 0.116897 0.520616 7 1 0 -6.616073 -1.830763 -2.116351 8 1 0 -2.505674 -1.989769 0.284041 9 1 0 -4.479132 -2.510741 -1.144005 10 6 0 -6.418967 -0.810457 -1.812330 11 6 0 -5.961312 1.870141 -0.849226 12 1 0 -3.746053 2.120802 0.600290 13 1 0 -2.143694 0.288187 1.149652 14 1 0 -6.707210 1.849397 -1.636447 15 8 0 -7.580172 0.961430 0.128011 16 16 0 -7.836806 -0.462402 0.001656 17 1 0 -5.925424 2.812563 -0.316253 18 1 0 -7.000721 -0.090632 -2.376142 19 8 0 -7.566183 -1.534415 0.902088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457375 1.460463 0.000000 4 C 2.849218 2.497753 1.460023 0.000000 5 C 2.429912 2.823537 2.503722 1.459454 0.000000 6 C 1.448530 2.437521 2.861357 2.457067 1.353680 7 H 4.045198 2.699113 2.146848 3.463489 4.642636 8 H 1.090112 2.136655 3.457516 3.938398 3.392274 9 H 2.134589 1.089582 2.183405 3.471969 3.913019 10 C 3.696645 2.461266 1.374508 2.474261 3.772426 11 C 4.214527 3.761260 2.462651 1.368829 2.456060 12 H 3.433257 3.913732 3.476158 2.182313 1.090363 13 H 2.180821 3.397253 3.948133 3.457022 2.138079 14 H 4.923493 4.217731 2.778335 2.170007 3.457789 15 O 4.868353 4.198827 3.003820 2.654660 3.699564 16 S 4.668504 3.765002 2.812325 3.166841 4.258576 17 H 4.863119 4.633962 3.452420 2.151524 2.711698 18 H 4.604329 3.445763 2.162558 2.790782 4.228627 19 O 4.436954 3.666888 3.253331 3.818665 4.583430 6 7 8 9 10 6 C 0.000000 7 H 4.870150 0.000000 8 H 2.180116 4.762619 0.000000 9 H 3.438112 2.444247 2.491036 0.000000 10 C 4.230021 1.082730 4.593409 2.664692 0.000000 11 C 3.692437 3.966234 5.303267 4.634208 2.884896 12 H 2.134752 5.588562 4.305270 5.003115 4.643004 13 H 1.087803 5.929494 2.463615 4.306871 5.315855 14 H 4.614180 3.712438 6.006694 4.921141 2.681202 15 O 4.659701 3.709851 5.872346 4.826017 2.872787 16 S 4.884631 2.801527 5.552797 4.096609 2.328509 17 H 4.054688 5.027706 5.925996 5.578037 3.950709 18 H 4.931968 1.800973 5.557764 3.705874 1.083730 19 O 4.856980 3.178287 5.118406 3.830091 3.034516 11 12 13 14 15 11 C 0.000000 12 H 2.659192 0.000000 13 H 4.590458 2.495562 0.000000 14 H 1.084671 3.720901 5.570045 0.000000 15 O 2.097965 4.033319 5.572459 2.159598 0.000000 16 S 3.111629 4.874994 5.856006 3.050211 1.452282 17 H 1.083285 2.463380 4.777325 1.811571 2.522352 18 H 2.693785 4.933807 6.013771 2.096905 2.777298 19 O 4.151351 5.295762 5.725955 4.316501 2.613165 16 17 18 19 16 S 0.000000 17 H 3.805239 0.000000 18 H 2.547779 3.718595 0.000000 19 O 1.425912 4.803401 3.626438 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518520 -1.166387 -0.232695 2 6 0 -1.432256 -1.400864 0.541035 3 6 0 -0.491209 -0.337095 0.881296 4 6 0 -0.760057 0.997425 0.353617 5 6 0 -1.931151 1.176409 -0.498738 6 6 0 -2.776747 0.154356 -0.768599 7 1 0 0.904584 -1.633255 1.871591 8 1 0 -3.224774 -1.959459 -0.478841 9 1 0 -1.222857 -2.393467 0.938631 10 6 0 0.676246 -0.625946 1.546793 11 6 0 0.134789 2.018388 0.528487 12 1 0 -2.101597 2.175157 -0.901655 13 1 0 -3.658475 0.287336 -1.391646 14 1 0 0.889176 2.036068 1.307652 15 8 0 1.767769 1.132121 -0.445863 16 16 0 2.064877 -0.280899 -0.290216 17 1 0 0.067348 2.947026 -0.025218 18 1 0 1.243801 0.122231 2.087703 19 8 0 1.814506 -1.380243 -1.163131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573018 0.8107261 0.6893802 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 341.0766562332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endots_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001803 0.000991 0.001191 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540719602395E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 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 -0.000004567 -0.000002012 -0.000006515 2 6 0.000007601 -0.000015358 0.000016115 3 6 -0.000154735 -0.000022290 0.000022404 4 6 0.000039366 0.000083509 -0.000025827 5 6 -0.000001599 -0.000009909 -0.000004858 6 6 -0.000003534 0.000002297 0.000000137 7 1 -0.000069002 0.000049940 0.000105609 8 1 -0.000000522 -0.000000068 0.000000077 9 1 0.000000633 0.000001841 -0.000001904 10 6 0.000016479 0.000072995 0.000103227 11 6 -0.000157374 -0.000038694 0.000053351 12 1 0.000001044 -0.000000615 0.000000562 13 1 0.000000281 0.000001012 -0.000001008 14 1 0.000032283 0.000010960 -0.000000091 15 8 0.000089150 -0.000067769 -0.000112968 16 16 0.000197810 -0.000033972 -0.000205108 17 1 0.000048646 -0.000017413 0.000020497 18 1 -0.000039493 -0.000043841 0.000086145 19 8 -0.000002467 0.000029388 -0.000049845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205108 RMS 0.000062806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000869048 RMS 0.000192177 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08384 0.00262 0.00801 0.00863 0.01111 Eigenvalues --- 0.01323 0.01681 0.01895 0.02210 0.02279 Eigenvalues --- 0.02426 0.02715 0.02862 0.03038 0.03214 Eigenvalues --- 0.03647 0.06297 0.07849 0.07947 0.08543 Eigenvalues --- 0.09558 0.10293 0.10804 0.10943 0.11158 Eigenvalues --- 0.11261 0.13787 0.14838 0.15017 0.16493 Eigenvalues --- 0.19312 0.22484 0.24720 0.26263 0.26368 Eigenvalues --- 0.26805 0.27156 0.27491 0.28006 0.28066 Eigenvalues --- 0.29666 0.40569 0.41531 0.43196 0.46021 Eigenvalues --- 0.49309 0.58394 0.63818 0.66527 0.70542 Eigenvalues --- 0.83076 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 R19 1 -0.67284 -0.24935 0.24829 -0.24187 0.20217 D18 A28 R7 R18 A26 1 0.19041 -0.16908 0.15478 -0.15472 0.14756 RFO step: Lambda0=4.867468076D-06 Lambda=-7.12019301D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247994 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R2 2.73732 0.00004 0.00000 0.00019 0.00019 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00021 0.00021 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75904 -0.00015 0.00000 0.00054 0.00054 2.75958 R7 2.59744 -0.00009 0.00000 -0.00037 -0.00037 2.59707 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58671 -0.00018 0.00000 -0.00071 -0.00071 2.58600 R10 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R14 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R15 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R16 3.96458 -0.00029 0.00000 0.00809 0.00809 3.97267 R17 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R18 4.08105 -0.00007 0.00000 0.00049 0.00049 4.08154 R19 2.74442 -0.00001 0.00000 -0.00082 -0.00082 2.74360 R20 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10863 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05360 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A7 2.05208 0.00004 0.00000 -0.00004 -0.00004 2.05203 A8 2.10252 0.00015 0.00000 -0.00027 -0.00027 2.10225 A9 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A10 2.06114 0.00006 0.00000 -0.00023 -0.00023 2.06091 A11 2.11204 -0.00041 0.00000 0.00031 0.00031 2.11235 A12 2.10332 0.00034 0.00000 -0.00008 -0.00008 2.10323 A13 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11750 0.00004 0.00000 0.00034 0.00034 2.11784 A20 2.14289 0.00005 0.00000 0.00028 0.00028 2.14317 A21 1.96288 -0.00003 0.00000 0.00005 0.00005 1.96293 A22 2.16349 0.00010 0.00000 0.00063 0.00063 2.16412 A23 1.70563 -0.00087 0.00000 -0.00147 -0.00147 1.70416 A24 2.13340 0.00000 0.00000 -0.00033 -0.00033 2.13308 A25 1.97849 -0.00008 0.00000 -0.00003 -0.00003 1.97846 A26 1.74488 0.00070 0.00000 0.00290 0.00290 1.74778 A27 2.11821 -0.00054 0.00000 0.00002 0.00001 2.11823 A28 1.98609 -0.00038 0.00000 0.00058 0.00058 1.98668 A29 2.27654 0.00004 0.00000 0.00054 0.00054 2.27708 D1 0.01473 0.00005 0.00000 0.00009 0.00009 0.01482 D2 -3.12830 0.00009 0.00000 0.00009 0.00009 -3.12821 D3 -3.13228 -0.00001 0.00000 0.00003 0.00003 -3.13225 D4 0.00787 0.00003 0.00000 0.00004 0.00004 0.00791 D5 -0.00190 -0.00003 0.00000 0.00031 0.00031 -0.00159 D6 3.13229 -0.00004 0.00000 0.00030 0.00030 3.13259 D7 -3.13827 0.00002 0.00000 0.00036 0.00036 -3.13791 D8 -0.00408 0.00001 0.00000 0.00035 0.00035 -0.00373 D9 -0.00231 0.00002 0.00000 -0.00076 -0.00076 -0.00307 D10 -3.02016 0.00018 0.00000 -0.00108 -0.00108 -3.02125 D11 3.14067 -0.00001 0.00000 -0.00077 -0.00077 3.13990 D12 0.12281 0.00014 0.00000 -0.00109 -0.00109 0.12172 D13 -0.02159 -0.00010 0.00000 0.00104 0.00104 -0.02055 D14 -3.03975 0.00000 0.00000 0.00109 0.00109 -3.03866 D15 2.99482 -0.00023 0.00000 0.00132 0.00132 2.99614 D16 -0.02334 -0.00013 0.00000 0.00137 0.00137 -0.02197 D17 -0.04805 0.00003 0.00000 0.00071 0.00071 -0.04734 D18 -2.79701 -0.00015 0.00000 -0.00143 -0.00143 -2.79844 D19 -3.06089 0.00018 0.00000 0.00041 0.00041 -3.06048 D20 0.47334 0.00000 0.00000 -0.00174 -0.00174 0.47160 D21 0.03503 0.00012 0.00000 -0.00070 -0.00070 0.03433 D22 -3.11739 0.00008 0.00000 -0.00062 -0.00062 -3.11801 D23 3.05383 -0.00004 0.00000 -0.00071 -0.00071 3.05311 D24 -0.09859 -0.00008 0.00000 -0.00063 -0.00063 -0.09922 D25 -0.37846 -0.00014 0.00000 0.00239 0.00239 -0.37606 D26 1.03873 -0.00059 0.00000 -0.00257 -0.00257 1.03616 D27 2.90604 -0.00034 0.00000 -0.00014 -0.00014 2.90590 D28 2.88954 -0.00002 0.00000 0.00245 0.00245 2.89199 D29 -1.97646 -0.00047 0.00000 -0.00251 -0.00251 -1.97897 D30 -0.10915 -0.00022 0.00000 -0.00008 -0.00008 -0.10923 D31 -0.02348 -0.00005 0.00000 0.00001 0.00001 -0.02347 D32 3.12582 -0.00004 0.00000 0.00002 0.00002 3.12584 D33 3.12941 -0.00001 0.00000 -0.00007 -0.00007 3.12934 D34 -0.00448 0.00000 0.00000 -0.00006 -0.00006 -0.00454 D35 -0.69801 -0.00007 0.00000 0.00004 0.00003 -0.69797 D36 -2.87579 0.00000 0.00000 0.00000 0.00000 -2.87579 D37 1.78122 0.00002 0.00000 0.00078 0.00078 1.78200 D38 2.34450 -0.00005 0.00000 0.00043 0.00043 2.34492 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.009168 0.001800 NO RMS Displacement 0.002482 0.001200 NO Predicted change in Energy=-1.126266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231296 -1.222106 0.013383 2 6 0 -4.302559 -1.503744 -0.765382 3 6 0 -5.267731 -0.473812 -1.140831 4 6 0 -5.040380 0.879676 -0.641948 5 6 0 -3.883197 1.109865 0.217406 6 6 0 -3.013779 0.117514 0.519971 7 1 0 -6.617016 -1.830093 -2.114956 8 1 0 -2.507044 -1.989978 0.285740 9 1 0 -4.481460 -2.510779 -1.141018 10 6 0 -6.419030 -0.809669 -1.811983 11 6 0 -5.960076 1.871594 -0.849134 12 1 0 -3.743506 2.122076 0.597964 13 1 0 -2.142425 0.288699 1.148290 14 1 0 -6.708175 1.850591 -1.634090 15 8 0 -7.581703 0.957775 0.127956 16 16 0 -7.836781 -0.465680 -0.000787 17 1 0 -5.922913 2.814059 -0.316373 18 1 0 -7.001106 -0.089952 -2.375609 19 8 0 -7.566508 -1.539267 0.897836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457483 1.460575 0.000000 4 C 2.849514 2.498061 1.460309 0.000000 5 C 2.429956 2.823595 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 4.045068 2.698993 2.146855 3.463868 4.642955 8 H 1.090113 2.136623 3.457638 3.938694 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696446 2.461009 1.374313 2.474580 3.772728 11 C 4.214399 3.761288 2.462795 1.368455 2.455844 12 H 3.433314 3.913799 3.476392 2.182388 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138023 14 H 4.923852 4.218199 2.778674 2.169922 3.457920 15 O 4.867345 4.196417 3.002287 2.656535 3.702713 16 S 4.667213 3.762035 2.810655 3.168743 4.261546 17 H 4.862527 4.633636 3.452403 2.150976 2.711022 18 H 4.604403 3.445837 2.162549 2.791094 4.229024 19 O 4.435866 3.663457 3.252035 3.821458 4.587773 6 7 8 9 10 6 C 0.000000 7 H 4.870250 0.000000 8 H 2.180176 4.762434 0.000000 9 H 3.438154 2.443867 2.491023 0.000000 10 C 4.230061 1.082708 4.593170 2.664235 0.000000 11 C 3.692142 3.966908 5.303123 4.634296 2.885634 12 H 2.134678 5.588974 4.305265 5.003197 4.643425 13 H 1.087817 5.929588 2.463596 4.306866 5.315917 14 H 4.614336 3.713081 6.007097 4.921679 2.681834 15 O 4.661078 3.705872 5.870802 4.822103 2.870372 16 S 4.885965 2.796276 5.550828 4.091545 2.325678 17 H 4.053873 5.028401 5.925325 5.577789 3.951504 18 H 4.932161 1.800987 5.557830 3.705838 1.083734 19 O 4.859532 3.172228 5.116247 3.823386 3.031854 11 12 13 14 15 11 C 0.000000 12 H 2.658950 0.000000 13 H 4.590177 2.495514 0.000000 14 H 1.084550 3.720891 5.570208 0.000000 15 O 2.102248 4.038349 5.574450 2.159857 0.000000 16 S 3.115215 4.879537 5.857914 3.050662 1.451848 17 H 1.083261 2.462654 4.776481 1.811431 2.528794 18 H 2.694723 4.934284 6.013986 2.097943 2.775368 19 O 4.155298 5.301952 5.729298 4.317235 2.613076 16 17 18 19 16 S 0.000000 17 H 3.810403 0.000000 18 H 2.545448 3.719708 0.000000 19 O 1.425889 4.809069 3.624312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515766 -1.170596 -0.231222 2 6 0 -1.428062 -1.401889 0.541308 3 6 0 -0.489630 -0.335389 0.880724 4 6 0 -0.762404 0.998437 0.352514 5 6 0 -1.935360 1.173858 -0.498338 6 6 0 -2.778386 0.149474 -0.766921 7 1 0 0.909881 -1.627701 1.870818 8 1 0 -3.219996 -1.965686 -0.476662 9 1 0 -1.215321 -2.393902 0.938648 10 6 0 0.678476 -0.621114 1.546023 11 6 0 0.129829 2.021560 0.525168 12 1 0 -2.109118 2.172072 -0.901184 13 1 0 -3.661346 0.279873 -1.388793 14 1 0 0.886897 2.041404 1.301507 15 8 0 1.766791 1.132300 -0.449007 16 16 0 2.065231 -0.279559 -0.289469 17 1 0 0.058917 2.949408 -0.029381 18 1 0 1.245260 0.128718 2.085455 19 8 0 1.816828 -1.381960 -1.159048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575715 0.8108735 0.6889894 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 341.0721672051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endots_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000886 -0.000133 -0.000729 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) = -0.540825638637E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9998 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 0.000005470 0.000009263 0.000009361 2 6 -0.000011191 0.000002422 -0.000006154 3 6 0.000026598 0.000008279 0.000033744 4 6 0.000054680 -0.000044243 -0.000014395 5 6 -0.000014021 0.000005198 -0.000013705 6 6 0.000005061 -0.000014843 -0.000001303 7 1 -0.000000486 -0.000000118 0.000006899 8 1 0.000000196 0.000000329 -0.000000349 9 1 0.000002168 0.000001041 -0.000003906 10 6 -0.000034331 0.000011932 0.000003504 11 6 -0.000078693 0.000017392 0.000018778 12 1 0.000000108 -0.000000027 -0.000000639 13 1 -0.000000684 -0.000000399 0.000000378 14 1 0.000006430 -0.000000075 -0.000010890 15 8 0.000016290 0.000057071 -0.000016510 16 16 0.000000070 -0.000057370 -0.000010733 17 1 0.000015055 0.000006254 0.000010755 18 1 0.000006868 -0.000001821 -0.000004828 19 8 0.000000414 -0.000000287 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078693 RMS 0.000020592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057398 RMS 0.000013622 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07612 0.00377 0.00777 0.00862 0.01108 Eigenvalues --- 0.01311 0.01684 0.01888 0.02224 0.02279 Eigenvalues --- 0.02452 0.02703 0.02797 0.03038 0.03189 Eigenvalues --- 0.03634 0.06261 0.07848 0.07919 0.08540 Eigenvalues --- 0.09556 0.10292 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13787 0.14838 0.15013 0.16493 Eigenvalues --- 0.19312 0.22284 0.24633 0.26263 0.26367 Eigenvalues --- 0.26801 0.27152 0.27491 0.27998 0.28065 Eigenvalues --- 0.29632 0.40563 0.41535 0.43170 0.46013 Eigenvalues --- 0.49352 0.58450 0.63818 0.66526 0.70541 Eigenvalues --- 0.83152 Eigenvectors required to have negative eigenvalues: R16 D20 D28 D25 D18 1 -0.65052 0.26245 -0.23309 -0.23030 0.20172 R19 A28 A26 D17 R7 1 0.19958 -0.18210 0.16047 -0.15764 0.15482 RFO step: Lambda0=6.870557889D-08 Lambda=-1.01596287D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037757 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R2 2.73751 -0.00001 0.00000 -0.00001 -0.00001 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75958 -0.00003 0.00000 -0.00001 -0.00001 2.75957 R7 2.59707 0.00002 0.00000 -0.00001 -0.00001 2.59707 R8 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R9 2.58600 0.00005 0.00000 0.00004 0.00004 2.58605 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04795 R15 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R16 3.97267 -0.00002 0.00000 0.00053 0.00053 3.97321 R17 2.04707 0.00001 0.00000 0.00004 0.00004 2.04711 R18 4.08154 -0.00001 0.00000 0.00005 0.00005 4.08159 R19 2.74360 0.00006 0.00000 -0.00001 -0.00001 2.74359 R20 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00001 0.00001 2.05360 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05206 A8 2.10225 0.00002 0.00000 -0.00004 -0.00004 2.10221 A9 2.12206 -0.00003 0.00000 0.00003 0.00003 2.12209 A10 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A11 2.11235 -0.00003 0.00000 0.00014 0.00014 2.11249 A12 2.10323 0.00002 0.00000 -0.00013 -0.00013 2.10310 A13 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11795 A16 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11784 0.00000 0.00000 -0.00002 -0.00002 2.11782 A20 2.14317 0.00000 0.00000 -0.00003 -0.00003 2.14314 A21 1.96293 0.00000 0.00000 0.00011 0.00011 1.96304 A22 2.16412 0.00000 0.00000 0.00007 0.00007 2.16419 A23 1.70416 -0.00003 0.00000 0.00023 0.00023 1.70439 A24 2.13308 -0.00001 0.00000 -0.00021 -0.00021 2.13287 A25 1.97846 0.00001 0.00000 0.00019 0.00019 1.97865 A26 1.74778 0.00003 0.00000 -0.00040 -0.00040 1.74738 A27 2.11823 -0.00002 0.00000 0.00024 0.00024 2.11846 A28 1.98668 -0.00001 0.00000 0.00077 0.00077 1.98745 A29 2.27708 0.00000 0.00000 0.00002 0.00002 2.27710 D1 0.01482 0.00000 0.00000 -0.00020 -0.00020 0.01462 D2 -3.12821 0.00000 0.00000 -0.00036 -0.00036 -3.12857 D3 -3.13225 0.00000 0.00000 -0.00006 -0.00006 -3.13231 D4 0.00791 0.00000 0.00000 -0.00023 -0.00023 0.00768 D5 -0.00159 0.00000 0.00000 -0.00009 -0.00009 -0.00168 D6 3.13259 0.00000 0.00000 -0.00002 -0.00002 3.13257 D7 -3.13791 0.00000 0.00000 -0.00022 -0.00022 -3.13813 D8 -0.00373 0.00000 0.00000 -0.00015 -0.00015 -0.00388 D9 -0.00307 0.00000 0.00000 0.00041 0.00041 -0.00266 D10 -3.02125 0.00001 0.00000 0.00028 0.00028 -3.02097 D11 3.13990 0.00000 0.00000 0.00057 0.00057 3.14047 D12 0.12172 0.00001 0.00000 0.00043 0.00044 0.12216 D13 -0.02055 0.00000 0.00000 -0.00034 -0.00034 -0.02089 D14 -3.03866 0.00000 0.00000 0.00000 0.00000 -3.03866 D15 2.99614 -0.00001 0.00000 -0.00021 -0.00021 2.99593 D16 -0.02197 0.00000 0.00000 0.00013 0.00013 -0.02184 D17 -0.04734 0.00000 0.00000 0.00037 0.00037 -0.04697 D18 -2.79844 0.00001 0.00000 0.00015 0.00015 -2.79829 D19 -3.06048 0.00001 0.00000 0.00023 0.00023 -3.06025 D20 0.47160 0.00001 0.00000 0.00001 0.00001 0.47161 D21 0.03433 0.00001 0.00000 0.00008 0.00008 0.03441 D22 -3.11801 0.00000 0.00000 0.00005 0.00005 -3.11796 D23 3.05311 -0.00001 0.00000 -0.00025 -0.00025 3.05287 D24 -0.09922 -0.00001 0.00000 -0.00027 -0.00027 -0.09949 D25 -0.37606 -0.00002 0.00000 -0.00046 -0.00046 -0.37653 D26 1.03616 -0.00003 0.00000 -0.00056 -0.00056 1.03560 D27 2.90590 -0.00001 0.00000 -0.00097 -0.00097 2.90493 D28 2.89199 -0.00001 0.00000 -0.00012 -0.00012 2.89188 D29 -1.97897 -0.00002 0.00000 -0.00021 -0.00021 -1.97918 D30 -0.10923 -0.00001 0.00000 -0.00062 -0.00062 -0.10985 D31 -0.02347 0.00000 0.00000 0.00015 0.00015 -0.02332 D32 3.12584 0.00000 0.00000 0.00007 0.00007 3.12591 D33 3.12934 0.00000 0.00000 0.00017 0.00017 3.12951 D34 -0.00454 0.00000 0.00000 0.00010 0.00010 -0.00444 D35 -0.69797 0.00000 0.00000 0.00119 0.00119 -0.69678 D36 -2.87579 0.00001 0.00000 0.00145 0.00145 -2.87434 D37 1.78200 0.00000 0.00000 -0.00092 -0.00092 1.78108 D38 2.34492 0.00000 0.00000 -0.00066 -0.00066 2.34426 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.644527D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5728 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4503 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0287 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5064 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6816 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3435 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7948 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4673 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.995 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6412 -DE/DX = 0.0 ! ! A24 A(4,11,17) 122.2162 -DE/DX = 0.0 ! ! A25 A(14,11,17) 113.3575 -DE/DX = 0.0 ! ! A26 A(15,11,17) 100.1406 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3655 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8283 -DE/DX = 0.0 ! ! A29 A(15,16,19) 130.4672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8491 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2332 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4645 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4532 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.091 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4843 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7892 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1046 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9032 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9743 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1775 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1027 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6662 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2589 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7122 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.339 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3527 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0205 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9669 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6486 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9306 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6849 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5468 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3676 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 166.4957 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.699 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.3866 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -6.2586 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3445 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0975 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2978 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2601 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9908 -DE/DX = 0.0 ! ! D36 D(17,11,15,16) -164.7706 -DE/DX = 0.0 ! ! D37 D(11,15,16,19) 102.1012 -DE/DX = 0.0 ! ! D38 D(14,15,16,19) 134.3542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231296 -1.222106 0.013383 2 6 0 -4.302559 -1.503744 -0.765382 3 6 0 -5.267731 -0.473812 -1.140831 4 6 0 -5.040380 0.879676 -0.641948 5 6 0 -3.883197 1.109865 0.217406 6 6 0 -3.013779 0.117514 0.519971 7 1 0 -6.617016 -1.830093 -2.114956 8 1 0 -2.507044 -1.989978 0.285740 9 1 0 -4.481460 -2.510779 -1.141018 10 6 0 -6.419030 -0.809669 -1.811983 11 6 0 -5.960076 1.871594 -0.849134 12 1 0 -3.743506 2.122076 0.597964 13 1 0 -2.142425 0.288699 1.148290 14 1 0 -6.708175 1.850591 -1.634090 15 8 0 -7.581703 0.957775 0.127956 16 16 0 -7.836781 -0.465680 -0.000787 17 1 0 -5.922913 2.814059 -0.316373 18 1 0 -7.001106 -0.089952 -2.375609 19 8 0 -7.566508 -1.539267 0.897836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457483 1.460575 0.000000 4 C 2.849514 2.498061 1.460309 0.000000 5 C 2.429956 2.823595 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 4.045068 2.698993 2.146855 3.463868 4.642955 8 H 1.090113 2.136623 3.457638 3.938694 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696446 2.461009 1.374313 2.474580 3.772728 11 C 4.214399 3.761288 2.462795 1.368455 2.455844 12 H 3.433314 3.913799 3.476392 2.182388 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138023 14 H 4.923852 4.218199 2.778674 2.169922 3.457920 15 O 4.867345 4.196417 3.002287 2.656535 3.702713 16 S 4.667213 3.762035 2.810655 3.168743 4.261546 17 H 4.862527 4.633636 3.452403 2.150976 2.711022 18 H 4.604403 3.445837 2.162549 2.791094 4.229024 19 O 4.435866 3.663457 3.252035 3.821458 4.587773 6 7 8 9 10 6 C 0.000000 7 H 4.870250 0.000000 8 H 2.180176 4.762434 0.000000 9 H 3.438154 2.443867 2.491023 0.000000 10 C 4.230061 1.082708 4.593170 2.664235 0.000000 11 C 3.692142 3.966908 5.303123 4.634296 2.885634 12 H 2.134678 5.588974 4.305265 5.003197 4.643425 13 H 1.087817 5.929588 2.463596 4.306866 5.315917 14 H 4.614336 3.713081 6.007097 4.921679 2.681834 15 O 4.661078 3.705872 5.870802 4.822103 2.870372 16 S 4.885965 2.796276 5.550828 4.091545 2.325678 17 H 4.053873 5.028401 5.925325 5.577789 3.951504 18 H 4.932161 1.800987 5.557830 3.705838 1.083734 19 O 4.859532 3.172228 5.116247 3.823386 3.031854 11 12 13 14 15 11 C 0.000000 12 H 2.658950 0.000000 13 H 4.590177 2.495514 0.000000 14 H 1.084550 3.720891 5.570208 0.000000 15 O 2.102248 4.038349 5.574450 2.159857 0.000000 16 S 3.115215 4.879537 5.857914 3.050662 1.451848 17 H 1.083261 2.462654 4.776481 1.811431 2.528794 18 H 2.694723 4.934284 6.013986 2.097943 2.775368 19 O 4.155298 5.301952 5.729298 4.317235 2.613076 16 17 18 19 16 S 0.000000 17 H 3.810403 0.000000 18 H 2.545448 3.719708 0.000000 19 O 1.425889 4.809069 3.624312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515766 -1.170596 -0.231222 2 6 0 -1.428062 -1.401889 0.541308 3 6 0 -0.489630 -0.335389 0.880724 4 6 0 -0.762404 0.998437 0.352514 5 6 0 -1.935360 1.173858 -0.498338 6 6 0 -2.778386 0.149474 -0.766921 7 1 0 0.909881 -1.627701 1.870818 8 1 0 -3.219996 -1.965686 -0.476662 9 1 0 -1.215321 -2.393902 0.938648 10 6 0 0.678476 -0.621114 1.546023 11 6 0 0.129829 2.021560 0.525168 12 1 0 -2.109118 2.172072 -0.901184 13 1 0 -3.661346 0.279873 -1.388793 14 1 0 0.886897 2.041404 1.301507 15 8 0 1.766791 1.132300 -0.449007 16 16 0 2.065231 -0.279559 -0.289469 17 1 0 0.058917 2.949408 -0.029381 18 1 0 1.245260 0.128718 2.085455 19 8 0 1.816828 -1.381960 -1.159048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575715 0.8108735 0.6889894 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01746 0.28011 -0.16945 0.37493 -0.15788 2 1PX 0.00949 0.07615 -0.03875 0.01540 -0.08768 3 1PY 0.00542 0.07244 -0.03901 0.06647 0.07893 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30291 -0.16240 0.15009 -0.36705 6 1PX 0.01455 -0.00721 0.01903 -0.15419 -0.04007 7 1PY 0.01571 0.10459 -0.04559 -0.00645 -0.01963 8 1PZ 0.00064 -0.03298 0.02464 -0.09602 -0.01963 9 3 C 1S 0.09733 0.38043 -0.12683 -0.27185 -0.31005 10 1PX 0.03427 -0.03683 0.04716 -0.15043 -0.04022 11 1PY 0.00679 0.03575 0.01152 -0.08261 0.18562 12 1PZ -0.00918 -0.04393 0.02571 -0.06010 -0.06055 13 4 C 1S 0.06826 0.38384 -0.10971 -0.27891 0.29198 14 1PX 0.02356 -0.01059 0.04876 -0.16613 -0.03748 15 1PY -0.01773 -0.05937 0.03626 -0.04587 0.19158 16 1PZ 0.00483 -0.00585 0.01389 -0.08311 -0.08854 17 5 C 1S 0.02357 0.30720 -0.15153 0.14485 0.38241 18 1PX 0.01038 0.03227 0.00481 -0.13183 0.03101 19 1PY -0.00768 -0.09032 0.05332 -0.10972 0.01345 20 1PZ 0.00675 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01506 0.27687 -0.16411 0.36622 0.17682 22 1PX 0.00852 0.09258 -0.04632 0.03901 0.04933 23 1PY -0.00031 -0.00296 0.00638 -0.04772 0.13495 24 1PZ 0.00494 0.06167 -0.03272 0.03947 -0.00470 25 7 H 1S 0.03503 0.05692 -0.01693 -0.10547 -0.14020 26 8 H 1S 0.00366 0.08042 -0.05203 0.14333 -0.06408 27 9 H 1S 0.01328 0.09186 -0.05035 0.03757 -0.16768 28 10 C 1S 0.09892 0.18260 -0.02669 -0.30857 -0.30695 29 1PX 0.00114 -0.08344 0.03499 0.07192 0.09606 30 1PY 0.01574 0.03649 0.01517 -0.05437 0.02748 31 1PZ -0.04588 -0.04850 0.01272 0.04136 0.04128 32 11 C 1S 0.04413 0.20576 -0.00355 -0.33856 0.31393 33 1PX 0.00053 -0.05322 0.03966 0.04413 -0.08907 34 1PY -0.02952 -0.08543 0.00442 0.08564 -0.03163 35 1PZ -0.00119 -0.00999 0.00106 -0.01453 -0.04009 36 12 H 1S 0.00665 0.09596 -0.04542 0.03480 0.17745 37 13 H 1S 0.00299 0.07870 -0.04977 0.13845 0.07090 38 14 H 1S 0.02624 0.08196 0.01767 -0.15049 0.09580 39 15 O 1S 0.39517 0.16920 0.59362 0.15462 0.03067 40 1PX 0.02487 -0.01495 0.04289 0.05882 -0.02203 41 1PY -0.23577 -0.03168 -0.17852 -0.06517 0.01471 42 1PZ 0.00747 0.03347 0.04028 -0.03090 0.00266 43 16 S 1S 0.62510 -0.05913 0.05837 0.03926 -0.00588 44 1PX -0.12202 -0.02340 -0.01403 0.03444 0.01738 45 1PY 0.01083 0.16728 0.42114 0.08152 -0.00055 46 1PZ -0.18341 0.09988 0.09838 -0.05424 -0.04744 47 1D 0 -0.02557 -0.00853 -0.03373 -0.01126 -0.00118 48 1D+1 0.01120 -0.00766 -0.00702 0.00485 0.00460 49 1D-1 0.04962 -0.02978 -0.05368 -0.00611 0.00756 50 1D+2 -0.08187 0.00797 -0.02461 -0.01972 -0.00526 51 1D-2 -0.00391 -0.01390 -0.03386 -0.00482 -0.00161 52 17 H 1S 0.01080 0.06887 -0.00171 -0.11764 0.14623 53 18 H 1S 0.04549 0.07305 0.00802 -0.13942 -0.09548 54 19 O 1S 0.47499 -0.28207 -0.47888 -0.02385 0.05905 55 1PX 0.02954 -0.02666 -0.03268 0.00837 0.00905 56 1PY 0.22477 -0.07534 -0.09054 0.00981 0.01410 57 1PZ 0.14908 -0.05987 -0.10118 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74642 -0.71335 1 1 C 1S 0.30195 0.27565 0.10350 -0.14674 0.19184 2 1PX 0.08458 -0.16799 -0.14113 0.00147 -0.04892 3 1PY -0.14294 0.05070 0.14544 0.10898 -0.12680 4 1PZ 0.09578 -0.12550 -0.13063 -0.02706 0.00516 5 2 C 1S 0.28024 -0.19861 -0.29887 0.04887 -0.12708 6 1PX -0.16269 -0.12117 -0.01990 0.15542 -0.18487 7 1PY -0.05307 -0.07505 0.18801 0.06590 -0.06194 8 1PZ -0.08803 -0.06444 -0.06074 0.09164 -0.09873 9 3 C 1S -0.13621 -0.18339 0.20353 0.16188 -0.13085 10 1PX -0.14824 0.22228 -0.01393 -0.04677 0.09437 11 1PY 0.01980 -0.00042 0.30600 -0.09990 0.13127 12 1PZ -0.08513 0.12751 -0.08082 0.02865 0.05403 13 4 C 1S 0.10876 -0.20002 0.21733 -0.14601 0.16048 14 1PX 0.13709 0.17434 0.10158 0.08218 -0.11973 15 1PY 0.14114 0.14439 -0.25718 -0.06346 0.03451 16 1PZ 0.04176 0.06554 0.14589 0.06737 -0.08920 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07356 0.10643 18 1PX 0.13930 -0.14446 0.05279 -0.15106 0.18575 19 1PY 0.06889 -0.04311 -0.17301 -0.07636 0.08882 20 1PZ 0.07015 -0.08819 0.08590 -0.08113 0.10136 21 6 C 1S -0.26355 0.30228 0.10911 0.16775 -0.18831 22 1PX -0.03386 -0.11958 -0.06551 -0.05361 0.07103 23 1PY -0.20569 -0.15390 -0.22696 0.06313 -0.09176 24 1PZ 0.03404 -0.03768 0.02126 -0.05286 0.07413 25 7 H 1S -0.14839 0.15595 -0.17929 -0.06042 0.15030 26 8 H 1S 0.15056 0.18166 0.05576 -0.11080 0.16356 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02448 -0.06670 28 10 C 1S -0.33197 0.31795 -0.16508 -0.09027 0.23978 29 1PX 0.02961 0.09550 -0.07805 -0.16675 0.10614 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00493 31 1PZ 0.01045 0.05888 -0.08023 -0.02333 0.13811 32 11 C 1S 0.36731 0.27437 -0.15001 0.12063 -0.20910 33 1PX -0.01721 0.09138 -0.02580 0.14439 -0.10422 34 1PY -0.00267 0.05762 -0.17516 0.07423 -0.11822 35 1PZ -0.00293 0.05005 0.04922 0.02344 -0.07172 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04261 0.05750 37 13 H 1S -0.12720 0.19356 0.05820 0.12451 -0.15390 38 14 H 1S 0.15467 0.19281 -0.06939 0.12466 -0.16433 39 15 O 1S 0.05735 -0.05198 -0.03172 0.41801 0.29725 40 1PX -0.03528 -0.04910 0.00433 -0.07440 -0.01838 41 1PY 0.03723 0.03399 -0.03259 0.25311 0.15718 42 1PZ 0.00901 0.05790 -0.01114 -0.02181 -0.04160 43 16 S 1S -0.04027 0.03298 -0.00680 -0.41633 -0.31014 44 1PX 0.01673 -0.03053 -0.00521 -0.01562 -0.02093 45 1PY 0.00273 -0.03437 0.01494 -0.00278 -0.00063 46 1PZ -0.05382 0.07902 -0.02594 -0.08780 -0.00341 47 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 48 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 49 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 50 1D+2 -0.00409 0.01051 0.00029 -0.00765 -0.00642 51 1D-2 -0.00227 0.00063 -0.00224 -0.00005 0.00124 52 17 H 1S 0.16779 0.13579 -0.17392 0.08558 -0.13452 53 18 H 1S -0.13515 0.20959 -0.07438 -0.10496 0.18001 54 19 O 1S 0.06577 -0.01846 -0.00144 0.40030 0.31362 55 1PX 0.00669 -0.00848 -0.00029 -0.03159 -0.03584 56 1PY 0.00565 -0.00716 0.00764 -0.14185 -0.15209 57 1PZ -0.01140 0.02219 -0.01043 -0.13648 -0.11188 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 1 1 C 1S -0.03724 -0.02566 0.18476 0.01434 -0.02112 2 1PX 0.25917 0.12184 -0.10283 -0.04056 -0.13824 3 1PY 0.22768 -0.24829 -0.12718 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621929 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191616 4 C -0.142083 5 C -0.079197 6 C -0.209112 7 H 0.173603 8 H 0.142541 9 H 0.161786 10 C -0.529711 11 C -0.101250 12 H 0.143510 13 H 0.153605 14 H 0.151095 15 O -0.645435 16 S 1.191539 17 H 0.147416 18 H 0.173318 19 O -0.621929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191616 4 C -0.142083 5 C 0.064313 6 C -0.055507 10 C -0.182790 11 C 0.197261 15 O -0.645435 16 S 1.191539 19 O -0.621929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4326 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410721672051D+02 E-N=-6.107242427517D+02 KE=-3.438876803192D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910271 2 O -1.097434 -1.073311 3 O -1.081529 -0.901504 4 O -1.015901 -1.014794 5 O -0.989757 -1.004415 6 O -0.902936 -0.910540 7 O -0.846334 -0.860963 8 O -0.773032 -0.778209 9 O -0.746415 -0.663260 10 O -0.713352 -0.678526 11 O -0.633007 -0.623531 12 O -0.610605 -0.581177 13 O -0.591271 -0.608792 14 O -0.564129 -0.457105 15 O -0.542232 -0.411880 16 O -0.534583 -0.438514 17 O -0.527141 -0.524072 18 O -0.517148 -0.439510 19 O -0.510291 -0.510814 20 O -0.496212 -0.483927 21 O -0.478652 -0.444107 22 O -0.454129 -0.442649 23 O -0.439627 -0.332847 24 O -0.433483 -0.429658 25 O -0.424430 -0.287673 26 O -0.399855 -0.381494 27 O -0.378248 -0.372071 28 O -0.341863 -0.293150 29 O -0.310608 -0.335619 30 V -0.035455 -0.293158 31 V -0.008138 -0.172503 32 V 0.022670 -0.138780 33 V 0.031837 -0.272291 34 V 0.045141 -0.197267 35 V 0.093215 -0.224200 36 V 0.104188 -0.046762 37 V 0.140930 -0.216701 38 V 0.143117 -0.210919 39 V 0.158670 -0.229719 40 V 0.169292 -0.198200 41 V 0.181685 -0.213904 42 V 0.187306 -0.207653 43 V 0.193705 -0.211957 44 V 0.206816 -0.223396 45 V 0.208152 -0.236812 46 V 0.212821 -0.253392 47 V 0.214349 -0.248241 48 V 0.214694 -0.242289 49 V 0.223196 -0.221068 50 V 0.224984 -0.220834 51 V 0.226766 -0.233541 52 V 0.233133 -0.242225 53 V 0.284554 -0.064587 54 V 0.293990 -0.120920 55 V 0.300033 -0.096035 56 V 0.305184 -0.103162 57 V 0.335960 -0.038828 Total kinetic energy from orbitals=-3.438876803192D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|CYY113|03-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.2312964271 ,-1.2221062391,0.0133832909|C,-4.3025592294,-1.5037441367,-0.765382409 4|C,-5.267731182,-0.4738118209,-1.1408306091|C,-5.0403798973,0.8796763 077,-0.6419483121|C,-3.883196984,1.109864657,0.2174063475|C,-3.0137786 994,0.1175144941,0.5199708299|H,-6.6170160689,-1.8300926532,-2.1149561 948|H,-2.5070436762,-1.9899779193,0.2857402221|H,-4.4814602491,-2.5107 792756,-1.1410182391|C,-6.4190301833,-0.8096686807,-1.8119831439|C,-5. 9600763208,1.8715939955,-0.8491344659|H,-3.7435063159,2.1220757615,0.5 979635877|H,-2.1424251244,0.2886985712,1.1482898116|H,-6.7081746857,1. 8505909103,-1.6340902496|O,-7.5817033998,0.9577754374,0.1279564682|S,- 7.8367812833,-0.4656795586,-0.0007868931|H,-5.9229133371,2.8140586977, -0.3163732283|H,-7.0011064313,-0.0899518433,-2.3756090892|O,-7.5665076 848,-1.539266505,0.8978362766||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.0054083|RMSD=3.051e-009|RMSF=2.059e-005|Dipole=0.1656106,0.5317898,- 0.9933136|PG=C01 [X(C8H8O2S1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:20:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endots_cyy113.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2312964271,-1.2221062391,0.0133832909 C,0,-4.3025592294,-1.5037441367,-0.7653824094 C,0,-5.267731182,-0.4738118209,-1.1408306091 C,0,-5.0403798973,0.8796763077,-0.6419483121 C,0,-3.883196984,1.109864657,0.2174063475 C,0,-3.0137786994,0.1175144941,0.5199708299 H,0,-6.6170160689,-1.8300926532,-2.1149561948 H,0,-2.5070436762,-1.9899779193,0.2857402221 H,0,-4.4814602491,-2.5107792756,-1.1410182391 C,0,-6.4190301833,-0.8096686807,-1.8119831439 C,0,-5.9600763208,1.8715939955,-0.8491344659 H,0,-3.7435063159,2.1220757615,0.5979635877 H,0,-2.1424251244,0.2886985712,1.1482898116 H,0,-6.7081746857,1.8505909103,-1.6340902496 O,0,-7.5817033998,0.9577754374,0.1279564682 S,0,-7.8367812833,-0.4656795586,-0.0007868931 H,0,-5.9229133371,2.8140586977,-0.3163732283 H,0,-7.0011064313,-0.0899518433,-2.3756090892 O,0,-7.5665076848,-1.539266505,0.8978362766 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1022 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8154 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5215 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5728 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4503 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5851 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0813 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0287 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5064 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6816 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9649 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3505 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2216 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8906 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3435 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.7948 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4673 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.995 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6412 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 122.2162 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 113.3575 calculate D2E/DX2 analytically ! ! A26 A(15,11,17) 100.1406 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3655 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 113.8283 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 130.4672 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8491 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2332 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4645 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4532 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.091 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4843 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7892 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1757 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1046 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9032 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9743 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1775 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1027 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6662 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2589 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7122 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.339 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3527 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.0205 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9669 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6486 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9306 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6849 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5468 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.3676 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 166.4957 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.699 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.3866 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -6.2586 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3445 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0975 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2978 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2601 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -39.9908 calculate D2E/DX2 analytically ! ! D36 D(17,11,15,16) -164.7706 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,19) 102.1012 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,19) 134.3542 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231296 -1.222106 0.013383 2 6 0 -4.302559 -1.503744 -0.765382 3 6 0 -5.267731 -0.473812 -1.140831 4 6 0 -5.040380 0.879676 -0.641948 5 6 0 -3.883197 1.109865 0.217406 6 6 0 -3.013779 0.117514 0.519971 7 1 0 -6.617016 -1.830093 -2.114956 8 1 0 -2.507044 -1.989978 0.285740 9 1 0 -4.481460 -2.510779 -1.141018 10 6 0 -6.419030 -0.809669 -1.811983 11 6 0 -5.960076 1.871594 -0.849134 12 1 0 -3.743506 2.122076 0.597964 13 1 0 -2.142425 0.288699 1.148290 14 1 0 -6.708175 1.850591 -1.634090 15 8 0 -7.581703 0.957775 0.127956 16 16 0 -7.836781 -0.465680 -0.000787 17 1 0 -5.922913 2.814059 -0.316373 18 1 0 -7.001106 -0.089952 -2.375609 19 8 0 -7.566508 -1.539267 0.897836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457483 1.460575 0.000000 4 C 2.849514 2.498061 1.460309 0.000000 5 C 2.429956 2.823595 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 4.045068 2.698993 2.146855 3.463868 4.642955 8 H 1.090113 2.136623 3.457638 3.938694 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696446 2.461009 1.374313 2.474580 3.772728 11 C 4.214399 3.761288 2.462795 1.368455 2.455844 12 H 3.433314 3.913799 3.476392 2.182388 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138023 14 H 4.923852 4.218199 2.778674 2.169922 3.457920 15 O 4.867345 4.196417 3.002287 2.656535 3.702713 16 S 4.667213 3.762035 2.810655 3.168743 4.261546 17 H 4.862527 4.633636 3.452403 2.150976 2.711022 18 H 4.604403 3.445837 2.162549 2.791094 4.229024 19 O 4.435866 3.663457 3.252035 3.821458 4.587773 6 7 8 9 10 6 C 0.000000 7 H 4.870250 0.000000 8 H 2.180176 4.762434 0.000000 9 H 3.438154 2.443867 2.491023 0.000000 10 C 4.230061 1.082708 4.593170 2.664235 0.000000 11 C 3.692142 3.966908 5.303123 4.634296 2.885634 12 H 2.134678 5.588974 4.305265 5.003197 4.643425 13 H 1.087817 5.929588 2.463596 4.306866 5.315917 14 H 4.614336 3.713081 6.007097 4.921679 2.681834 15 O 4.661078 3.705872 5.870802 4.822103 2.870372 16 S 4.885965 2.796276 5.550828 4.091545 2.325678 17 H 4.053873 5.028401 5.925325 5.577789 3.951504 18 H 4.932161 1.800987 5.557830 3.705838 1.083734 19 O 4.859532 3.172228 5.116247 3.823386 3.031854 11 12 13 14 15 11 C 0.000000 12 H 2.658950 0.000000 13 H 4.590177 2.495514 0.000000 14 H 1.084550 3.720891 5.570208 0.000000 15 O 2.102248 4.038349 5.574450 2.159857 0.000000 16 S 3.115215 4.879537 5.857914 3.050662 1.451848 17 H 1.083261 2.462654 4.776481 1.811431 2.528794 18 H 2.694723 4.934284 6.013986 2.097943 2.775368 19 O 4.155298 5.301952 5.729298 4.317235 2.613076 16 17 18 19 16 S 0.000000 17 H 3.810403 0.000000 18 H 2.545448 3.719708 0.000000 19 O 1.425889 4.809069 3.624312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515766 -1.170596 -0.231222 2 6 0 -1.428062 -1.401889 0.541308 3 6 0 -0.489630 -0.335389 0.880724 4 6 0 -0.762404 0.998437 0.352514 5 6 0 -1.935360 1.173858 -0.498338 6 6 0 -2.778386 0.149474 -0.766921 7 1 0 0.909881 -1.627701 1.870818 8 1 0 -3.219996 -1.965686 -0.476662 9 1 0 -1.215321 -2.393902 0.938648 10 6 0 0.678476 -0.621114 1.546023 11 6 0 0.129829 2.021560 0.525168 12 1 0 -2.109118 2.172072 -0.901184 13 1 0 -3.661346 0.279873 -1.388793 14 1 0 0.886897 2.041404 1.301507 15 8 0 1.766791 1.132300 -0.449007 16 16 0 2.065231 -0.279559 -0.289469 17 1 0 0.058917 2.949408 -0.029381 18 1 0 1.245260 0.128718 2.085455 19 8 0 1.816828 -1.381960 -1.159048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575715 0.8108735 0.6889894 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.754108513829 -2.212106790469 -0.436946489170 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 -2.698645544783 -2.649186496408 1.022924502143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925267173727 -0.633793462610 1.664326958773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.440733842798 1.886771970240 0.666154670896 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.657300901643 2.218269926347 -0.941722710843 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250389215860 0.282464667982 -1.449270774110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.719425527637 -3.075908662970 3.535334481076 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 -6.084910084651 -3.714607461262 -0.900761173019 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 -2.296623511457 -4.523819599041 1.773787908991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.282134544235 -1.173736205259 2.921559824900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.245340360140 3.820194337314 0.992424091865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.985655385023 4.104621816136 -1.702991164081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.918940293796 0.528882963730 -2.624438790128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.675992602550 3.857694352752 2.459491016553 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 O15 Shell 15 SP 6 bf 39 - 42 3.338750449272 2.139736556610 -0.848500117846 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 S16 Shell 16 SPD 6 bf 43 - 51 3.902720914859 -0.528289530647 -0.547016927662 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 H17 Shell 17 S 6 bf 52 - 52 0.111336830616 5.573573355344 -0.055521609933 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 H18 Shell 18 S 6 bf 53 - 53 2.353200401146 0.243242085038 3.940938152924 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 O19 Shell 19 SP 6 bf 54 - 57 3.433307176332 -2.611525811884 -2.190283435470 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0721672051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endots_cyy113.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) = -0.540825638228E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01746 0.28011 -0.16945 0.37493 -0.15788 2 1PX 0.00949 0.07615 -0.03875 0.01540 -0.08768 3 1PY 0.00542 0.07244 -0.03901 0.06647 0.07893 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30291 -0.16240 0.15009 -0.36705 6 1PX 0.01455 -0.00721 0.01903 -0.15419 -0.04007 7 1PY 0.01571 0.10459 -0.04559 -0.00645 -0.01963 8 1PZ 0.00064 -0.03298 0.02464 -0.09602 -0.01963 9 3 C 1S 0.09733 0.38043 -0.12683 -0.27185 -0.31005 10 1PX 0.03427 -0.03683 0.04716 -0.15043 -0.04022 11 1PY 0.00679 0.03575 0.01152 -0.08261 0.18562 12 1PZ -0.00918 -0.04393 0.02571 -0.06010 -0.06055 13 4 C 1S 0.06826 0.38384 -0.10971 -0.27891 0.29198 14 1PX 0.02356 -0.01059 0.04876 -0.16613 -0.03748 15 1PY -0.01773 -0.05937 0.03626 -0.04587 0.19158 16 1PZ 0.00483 -0.00585 0.01389 -0.08311 -0.08854 17 5 C 1S 0.02357 0.30720 -0.15153 0.14485 0.38241 18 1PX 0.01038 0.03227 0.00481 -0.13183 0.03101 19 1PY -0.00768 -0.09032 0.05332 -0.10972 0.01345 20 1PZ 0.00675 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01506 0.27687 -0.16411 0.36622 0.17682 22 1PX 0.00852 0.09258 -0.04632 0.03901 0.04933 23 1PY -0.00031 -0.00296 0.00638 -0.04772 0.13495 24 1PZ 0.00494 0.06167 -0.03272 0.03947 -0.00470 25 7 H 1S 0.03503 0.05692 -0.01693 -0.10547 -0.14020 26 8 H 1S 0.00366 0.08042 -0.05203 0.14333 -0.06408 27 9 H 1S 0.01328 0.09186 -0.05035 0.03757 -0.16768 28 10 C 1S 0.09892 0.18260 -0.02669 -0.30857 -0.30695 29 1PX 0.00114 -0.08344 0.03499 0.07192 0.09606 30 1PY 0.01574 0.03649 0.01517 -0.05437 0.02748 31 1PZ -0.04588 -0.04850 0.01272 0.04136 0.04128 32 11 C 1S 0.04413 0.20576 -0.00355 -0.33856 0.31393 33 1PX 0.00053 -0.05322 0.03966 0.04413 -0.08907 34 1PY -0.02952 -0.08543 0.00442 0.08564 -0.03163 35 1PZ -0.00119 -0.00999 0.00106 -0.01453 -0.04009 36 12 H 1S 0.00665 0.09596 -0.04542 0.03480 0.17745 37 13 H 1S 0.00299 0.07870 -0.04977 0.13845 0.07090 38 14 H 1S 0.02624 0.08196 0.01767 -0.15049 0.09580 39 15 O 1S 0.39517 0.16920 0.59362 0.15462 0.03067 40 1PX 0.02487 -0.01495 0.04289 0.05882 -0.02203 41 1PY -0.23577 -0.03168 -0.17852 -0.06517 0.01471 42 1PZ 0.00747 0.03347 0.04028 -0.03090 0.00266 43 16 S 1S 0.62510 -0.05913 0.05837 0.03926 -0.00588 44 1PX -0.12202 -0.02340 -0.01403 0.03444 0.01738 45 1PY 0.01083 0.16728 0.42114 0.08152 -0.00055 46 1PZ -0.18341 0.09988 0.09838 -0.05424 -0.04744 47 1D 0 -0.02557 -0.00853 -0.03373 -0.01126 -0.00118 48 1D+1 0.01120 -0.00766 -0.00702 0.00485 0.00460 49 1D-1 0.04962 -0.02978 -0.05368 -0.00611 0.00756 50 1D+2 -0.08187 0.00797 -0.02461 -0.01972 -0.00526 51 1D-2 -0.00391 -0.01390 -0.03386 -0.00482 -0.00161 52 17 H 1S 0.01080 0.06887 -0.00171 -0.11764 0.14623 53 18 H 1S 0.04549 0.07305 0.00802 -0.13942 -0.09548 54 19 O 1S 0.47499 -0.28207 -0.47888 -0.02385 0.05905 55 1PX 0.02954 -0.02666 -0.03268 0.00837 0.00905 56 1PY 0.22477 -0.07534 -0.09054 0.00981 0.01410 57 1PZ 0.14908 -0.05987 -0.10118 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74642 -0.71335 1 1 C 1S 0.30195 0.27565 0.10350 -0.14674 0.19184 2 1PX 0.08458 -0.16799 -0.14113 0.00147 -0.04892 3 1PY -0.14294 0.05070 0.14544 0.10898 -0.12680 4 1PZ 0.09578 -0.12550 -0.13063 -0.02706 0.00516 5 2 C 1S 0.28024 -0.19861 -0.29887 0.04887 -0.12708 6 1PX -0.16269 -0.12117 -0.01990 0.15542 -0.18487 7 1PY -0.05307 -0.07505 0.18801 0.06590 -0.06194 8 1PZ -0.08803 -0.06444 -0.06074 0.09164 -0.09873 9 3 C 1S -0.13621 -0.18339 0.20353 0.16188 -0.13085 10 1PX -0.14824 0.22228 -0.01393 -0.04677 0.09437 11 1PY 0.01980 -0.00042 0.30600 -0.09990 0.13127 12 1PZ -0.08513 0.12751 -0.08082 0.02865 0.05403 13 4 C 1S 0.10876 -0.20002 0.21733 -0.14601 0.16048 14 1PX 0.13709 0.17434 0.10158 0.08218 -0.11973 15 1PY 0.14114 0.14439 -0.25718 -0.06346 0.03451 16 1PZ 0.04176 0.06554 0.14589 0.06737 -0.08920 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07356 0.10643 18 1PX 0.13930 -0.14446 0.05279 -0.15106 0.18575 19 1PY 0.06889 -0.04311 -0.17301 -0.07636 0.08882 20 1PZ 0.07015 -0.08819 0.08590 -0.08113 0.10136 21 6 C 1S -0.26355 0.30228 0.10911 0.16775 -0.18831 22 1PX -0.03386 -0.11958 -0.06551 -0.05361 0.07103 23 1PY -0.20569 -0.15390 -0.22696 0.06313 -0.09176 24 1PZ 0.03404 -0.03768 0.02126 -0.05286 0.07413 25 7 H 1S -0.14839 0.15595 -0.17929 -0.06042 0.15030 26 8 H 1S 0.15056 0.18166 0.05576 -0.11080 0.16356 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02448 -0.06670 28 10 C 1S -0.33197 0.31795 -0.16508 -0.09027 0.23978 29 1PX 0.02961 0.09550 -0.07805 -0.16675 0.10614 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00493 31 1PZ 0.01045 0.05888 -0.08023 -0.02333 0.13811 32 11 C 1S 0.36731 0.27437 -0.15001 0.12063 -0.20910 33 1PX -0.01721 0.09138 -0.02580 0.14439 -0.10422 34 1PY -0.00267 0.05762 -0.17516 0.07423 -0.11822 35 1PZ -0.00293 0.05005 0.04922 0.02344 -0.07172 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04261 0.05750 37 13 H 1S -0.12720 0.19356 0.05820 0.12451 -0.15390 38 14 H 1S 0.15467 0.19281 -0.06939 0.12466 -0.16433 39 15 O 1S 0.05735 -0.05198 -0.03172 0.41801 0.29725 40 1PX -0.03528 -0.04910 0.00433 -0.07440 -0.01838 41 1PY 0.03723 0.03399 -0.03259 0.25311 0.15718 42 1PZ 0.00901 0.05790 -0.01114 -0.02181 -0.04160 43 16 S 1S -0.04027 0.03298 -0.00680 -0.41633 -0.31014 44 1PX 0.01673 -0.03053 -0.00521 -0.01562 -0.02093 45 1PY 0.00273 -0.03437 0.01494 -0.00278 -0.00063 46 1PZ -0.05382 0.07902 -0.02594 -0.08780 -0.00341 47 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 48 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 49 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 50 1D+2 -0.00409 0.01051 0.00029 -0.00765 -0.00642 51 1D-2 -0.00227 0.00063 -0.00224 -0.00005 0.00124 52 17 H 1S 0.16779 0.13579 -0.17392 0.08558 -0.13452 53 18 H 1S -0.13515 0.20959 -0.07438 -0.10496 0.18001 54 19 O 1S 0.06577 -0.01846 -0.00144 0.40030 0.31362 55 1PX 0.00669 -0.00848 -0.00029 -0.03159 -0.03584 56 1PY 0.00565 -0.00716 0.00764 -0.14185 -0.15209 57 1PZ -0.01140 0.02219 -0.01043 -0.13648 -0.11188 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 1 1 C 1S -0.03724 -0.02566 0.18476 0.01434 -0.02112 2 1PX 0.25917 0.12184 -0.10283 -0.04056 -0.13824 3 1PY 0.22768 -0.24829 -0.12718 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621929 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191616 4 C -0.142083 5 C -0.079197 6 C -0.209112 7 H 0.173603 8 H 0.142541 9 H 0.161786 10 C -0.529711 11 C -0.101250 12 H 0.143510 13 H 0.153605 14 H 0.151095 15 O -0.645435 16 S 1.191539 17 H 0.147416 18 H 0.173318 19 O -0.621929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191616 4 C -0.142083 5 C 0.064313 6 C -0.055507 10 C -0.182790 11 C 0.197261 15 O -0.645435 16 S 1.191539 19 O -0.621929 APT charges: 1 1 C 0.092315 2 C -0.377369 3 C 0.421941 4 C -0.389672 5 C 0.002463 6 C -0.389028 7 H 0.226144 8 H 0.172856 9 H 0.181022 10 C -0.820339 11 C 0.035960 12 H 0.161251 13 H 0.194639 14 H 0.133584 15 O -0.518944 16 S 1.084071 17 H 0.187631 18 H 0.186395 19 O -0.584928 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265171 2 C -0.196347 3 C 0.421941 4 C -0.389672 5 C 0.163715 6 C -0.194389 10 C -0.407800 11 C 0.357174 15 O -0.518944 16 S 1.084071 19 O -0.584928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4326 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410721672051D+02 E-N=-6.107242427538D+02 KE=-3.438876803161D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910271 2 O -1.097434 -1.073311 3 O -1.081529 -0.901504 4 O -1.015901 -1.014794 5 O -0.989757 -1.004415 6 O -0.902936 -0.910540 7 O -0.846334 -0.860963 8 O -0.773032 -0.778209 9 O -0.746415 -0.663260 10 O -0.713352 -0.678526 11 O -0.633007 -0.623531 12 O -0.610605 -0.581177 13 O -0.591271 -0.608792 14 O -0.564129 -0.457105 15 O -0.542232 -0.411880 16 O -0.534583 -0.438514 17 O -0.527141 -0.524072 18 O -0.517148 -0.439510 19 O -0.510291 -0.510814 20 O -0.496212 -0.483927 21 O -0.478652 -0.444107 22 O -0.454129 -0.442649 23 O -0.439627 -0.332847 24 O -0.433483 -0.429658 25 O -0.424430 -0.287673 26 O -0.399855 -0.381494 27 O -0.378248 -0.372071 28 O -0.341863 -0.293150 29 O -0.310608 -0.335619 30 V -0.035455 -0.293158 31 V -0.008138 -0.172503 32 V 0.022670 -0.138780 33 V 0.031837 -0.272291 34 V 0.045141 -0.197267 35 V 0.093215 -0.224200 36 V 0.104188 -0.046762 37 V 0.140930 -0.216701 38 V 0.143117 -0.210919 39 V 0.158670 -0.229719 40 V 0.169292 -0.198200 41 V 0.181685 -0.213904 42 V 0.187306 -0.207653 43 V 0.193705 -0.211957 44 V 0.206816 -0.223396 45 V 0.208152 -0.236812 46 V 0.212821 -0.253392 47 V 0.214349 -0.248241 48 V 0.214694 -0.242289 49 V 0.223196 -0.221068 50 V 0.224984 -0.220834 51 V 0.226766 -0.233541 52 V 0.233133 -0.242225 53 V 0.284554 -0.064587 54 V 0.293990 -0.120920 55 V 0.300033 -0.096035 56 V 0.305184 -0.103162 57 V 0.335960 -0.038828 Total kinetic energy from orbitals=-3.438876803161D+01 Exact polarizability: 132.286 0.506 127.143 18.876 -2.741 60.007 Approx polarizability: 99.506 5.258 124.264 19.006 1.583 50.925 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 --- -334.4486 -1.5724 -0.7067 -0.0489 0.1905 0.7813 Low frequencies --- 1.3253 63.4872 84.1825 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2390024 16.0675645 44.7094904 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 -- -334.4486 63.4872 84.1825 Red. masses -- 7.0703 7.4445 5.2901 Frc consts -- 0.4660 0.0177 0.0221 IR Inten -- 32.7580 1.6146 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.2452 176.8664 224.0821 Red. masses -- 6.5541 8.9202 4.8698 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6450 1.3542 19.2920 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7568 295.1671 304.8308 Red. masses -- 3.9104 14.1802 9.0799 Frc consts -- 0.1358 0.7279 0.4971 IR Inten -- 0.1954 60.4523 70.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 17 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.8165 420.3200 434.7613 Red. masses -- 2.7531 2.6377 2.5782 Frc consts -- 0.1974 0.2746 0.2871 IR Inten -- 15.3801 2.7194 9.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.01 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 17 1 0.29 -0.05 0.35 0.32 0.10 0.21 0.21 -0.04 -0.08 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0991 490.1413 558.0358 Red. masses -- 2.8212 4.8945 6.7864 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1202 0.6733 1.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 703.0406 711.1440 747.8923 Red. masses -- 1.1952 2.2530 1.1282 Frc consts -- 0.3481 0.6713 0.3718 IR Inten -- 23.6554 0.2071 5.8737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.04 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 15 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6080 821.9357 853.9479 Red. masses -- 1.2639 5.8119 2.9221 Frc consts -- 0.4917 2.3133 1.2555 IR Inten -- 41.4444 3.1857 32.9424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 17 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.13 0.02 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 893.9997 898.2241 948.7090 Red. masses -- 2.9218 1.9538 1.5132 Frc consts -- 1.3759 0.9287 0.8025 IR Inten -- 60.5352 42.6054 4.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 18 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9946 962.0362 985.2735 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9210 2.9284 2.9972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4744 1054.8233 1106.1912 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1746 6.1829 5.2049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2137 1185.6866 1194.5052 Red. masses -- 1.3589 13.4796 1.0618 Frc consts -- 1.0908 11.1652 0.8926 IR Inten -- 6.2774 185.4749 2.8502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 17 1 -0.16 -0.09 -0.07 -0.17 0.01 0.11 -0.03 -0.01 -0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7771 1307.3311 1322.7347 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4707 20.4143 25.6664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2718 1382.5657 1446.7160 Red. masses -- 1.8929 1.9373 6.5326 Frc consts -- 2.0606 2.1818 8.0557 IR Inten -- 5.7128 11.0116 22.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.24 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.43 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.0833 1650.0664 1661.7581 Red. masses -- 8.4102 9.6650 9.8380 Frc consts -- 12.2931 15.5044 16.0064 IR Inten -- 116.2653 76.2492 9.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.04 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5295 2708.0555 2717.0615 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7624 IR Inten -- 37.2297 39.7685 50.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2760 2747.3636 2756.1485 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7869 53.2717 80.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.8223 2765.5275 2775.8957 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2104 203.0993 125.2105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 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 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.61 0.36 0.02 -0.25 0.15 0.01 -0.15 0.09 18 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.786332225.675522619.40332 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03329 Z -0.02944 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03307 Rotational constants (GHZ): 1.65757 0.81087 0.68899 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.0 (Joules/Mol) 82.83007 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.12 165.81 254.47 322.40 (Kelvin) 349.27 424.68 438.58 501.87 604.75 625.52 644.71 705.20 802.89 1011.52 1023.18 1076.05 1169.16 1182.58 1228.64 1286.26 1292.34 1364.98 1379.78 1384.15 1417.59 1492.69 1517.65 1591.56 1679.36 1705.94 1718.62 1831.24 1880.96 1903.12 1955.69 1989.20 2081.50 2266.19 2374.07 2390.90 2497.04 3896.28 3909.24 3948.40 3952.84 3965.48 3973.64 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718892D-44 -44.143337 -101.643789 Total V=0 0.372780D+17 16.571453 38.157180 Vib (Bot) 0.931107D-58 -58.031000 -133.621317 Vib (Bot) 1 0.325131D+01 0.512059 1.179059 Vib (Bot) 2 0.244477D+01 0.388238 0.893951 Vib (Bot) 3 0.177516D+01 0.249236 0.573888 Vib (Bot) 4 0.113683D+01 0.055694 0.128240 Vib (Bot) 5 0.881206D+00 -0.054922 -0.126463 Vib (Bot) 6 0.806706D+00 -0.093285 -0.214796 Vib (Bot) 7 0.646044D+00 -0.189738 -0.436888 Vib (Bot) 8 0.622170D+00 -0.206091 -0.474542 Vib (Bot) 9 0.529336D+00 -0.276269 -0.636132 Vib (Bot) 10 0.417650D+00 -0.379188 -0.873113 Vib (Bot) 11 0.399276D+00 -0.398727 -0.918103 Vib (Bot) 12 0.383289D+00 -0.416473 -0.958965 Vib (Bot) 13 0.338240D+00 -0.470775 -1.083999 Vib (Bot) 14 0.279049D+00 -0.554319 -1.276366 Vib (V=0) 0.482824D+03 2.683789 6.179652 Vib (V=0) 1 0.378953D+01 0.578586 1.332243 Vib (V=0) 2 0.299538D+01 0.476451 1.097070 Vib (V=0) 3 0.234423D+01 0.370000 0.851956 Vib (V=0) 4 0.174192D+01 0.241029 0.554990 Vib (V=0) 5 0.151318D+01 0.179889 0.414211 Vib (V=0) 6 0.144909D+01 0.161096 0.370937 Vib (V=0) 7 0.131693D+01 0.119562 0.275302 Vib (V=0) 8 0.129818D+01 0.113336 0.260965 Vib (V=0) 9 0.122815D+01 0.089250 0.205506 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113986D+01 0.056852 0.130906 Vib (V=0) 12 0.113001D+01 0.053082 0.122225 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901882D+06 5.955150 13.712239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005470 0.000009264 0.000009362 2 6 -0.000011192 0.000002423 -0.000006155 3 6 0.000026599 0.000008279 0.000033745 4 6 0.000054681 -0.000044244 -0.000014395 5 6 -0.000014022 0.000005198 -0.000013705 6 6 0.000005062 -0.000014844 -0.000001304 7 1 -0.000000485 -0.000000118 0.000006898 8 1 0.000000196 0.000000329 -0.000000349 9 1 0.000002168 0.000001041 -0.000003906 10 6 -0.000034332 0.000011932 0.000003504 11 6 -0.000078694 0.000017393 0.000018778 12 1 0.000000108 -0.000000027 -0.000000639 13 1 -0.000000684 -0.000000399 0.000000378 14 1 0.000006430 -0.000000075 -0.000010890 15 8 0.000016290 0.000057070 -0.000016509 16 16 0.000000070 -0.000057368 -0.000010735 17 1 0.000015055 0.000006254 0.000010755 18 1 0.000006868 -0.000001821 -0.000004828 19 8 0.000000414 -0.000000288 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078694 RMS 0.000020592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057397 RMS 0.000013622 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03931 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16477 Eigenvalues --- 0.19694 0.24030 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31178 0.40349 0.41844 0.44149 0.46899 Eigenvalues --- 0.49350 0.60799 0.64171 0.67701 0.70872 Eigenvalues --- 0.90000 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70874 0.30529 -0.29618 -0.25694 0.23905 R18 R19 A29 R7 D17 1 -0.17514 0.14872 -0.13245 0.12615 -0.11692 Angle between quadratic step and forces= 91.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031416 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00003 0.00000 0.00005 0.00005 2.75963 R7 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58600 0.00005 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R14 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97267 -0.00002 0.00000 0.00145 0.00145 3.97413 R17 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R18 4.08154 -0.00001 0.00000 -0.00001 -0.00001 4.08153 R19 2.74360 0.00006 0.00000 -0.00005 -0.00005 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.10225 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12208 A10 2.06091 0.00000 0.00000 -0.00004 -0.00004 2.06087 A11 2.11235 -0.00003 0.00000 0.00009 0.00009 2.11244 A12 2.10323 0.00002 0.00000 -0.00006 -0.00006 2.10318 A13 2.12374 0.00000 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A20 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A21 1.96293 0.00000 0.00000 0.00008 0.00008 1.96300 A22 2.16412 0.00000 0.00000 0.00003 0.00003 2.16416 A23 1.70416 -0.00003 0.00000 0.00012 0.00012 1.70428 A24 2.13308 -0.00001 0.00000 -0.00015 -0.00015 2.13293 A25 1.97846 0.00001 0.00000 0.00013 0.00013 1.97860 A26 1.74778 0.00003 0.00000 0.00040 0.00040 1.74819 A27 2.11823 -0.00002 0.00000 -0.00006 -0.00006 2.11817 A28 1.98668 -0.00001 0.00000 0.00030 0.00030 1.98698 A29 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 D1 0.01482 0.00000 0.00000 -0.00010 -0.00010 0.01472 D2 -3.12821 0.00000 0.00000 -0.00019 -0.00019 -3.12840 D3 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D4 0.00791 0.00000 0.00000 -0.00012 -0.00012 0.00780 D5 -0.00159 0.00000 0.00000 0.00004 0.00004 -0.00155 D6 3.13259 0.00000 0.00000 0.00007 0.00007 3.13267 D7 -3.13791 0.00000 0.00000 -0.00003 -0.00003 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02125 0.00001 0.00000 -0.00020 -0.00020 -3.02145 D11 3.13990 0.00000 0.00000 0.00010 0.00010 3.14000 D12 0.12172 0.00001 0.00000 -0.00012 -0.00012 0.12161 D13 -0.02055 0.00000 0.00000 0.00014 0.00014 -0.02041 D14 -3.03866 0.00000 0.00000 0.00022 0.00022 -3.03844 D15 2.99614 -0.00001 0.00000 0.00035 0.00035 2.99649 D16 -0.02197 0.00000 0.00000 0.00043 0.00043 -0.02154 D17 -0.04734 0.00000 0.00000 0.00018 0.00018 -0.04716 D18 -2.79844 0.00001 0.00000 -0.00018 -0.00018 -2.79862 D19 -3.06048 0.00001 0.00000 -0.00004 -0.00004 -3.06052 D20 0.47160 0.00001 0.00000 -0.00040 -0.00040 0.47120 D21 0.03433 0.00001 0.00000 -0.00020 -0.00020 0.03413 D22 -3.11801 0.00000 0.00000 -0.00017 -0.00017 -3.11818 D23 3.05311 -0.00001 0.00000 -0.00027 -0.00027 3.05284 D24 -0.09922 -0.00001 0.00000 -0.00024 -0.00024 -0.09946 D25 -0.37606 -0.00002 0.00000 0.00016 0.00016 -0.37590 D26 1.03616 -0.00003 0.00000 -0.00054 -0.00054 1.03562 D27 2.90590 -0.00001 0.00000 -0.00002 -0.00002 2.90588 D28 2.89199 -0.00001 0.00000 0.00024 0.00024 2.89224 D29 -1.97897 -0.00002 0.00000 -0.00046 -0.00046 -1.97943 D30 -0.10923 -0.00001 0.00000 0.00007 0.00007 -0.10917 D31 -0.02347 0.00000 0.00000 0.00011 0.00011 -0.02336 D32 3.12584 0.00000 0.00000 0.00008 0.00008 3.12592 D33 3.12934 0.00000 0.00000 0.00008 0.00008 3.12942 D34 -0.00454 0.00000 0.00000 0.00005 0.00005 -0.00449 D35 -0.69797 0.00000 0.00000 0.00069 0.00069 -0.69728 D36 -2.87579 0.00001 0.00000 0.00070 0.00070 -2.87509 D37 1.78200 0.00000 0.00000 -0.00045 -0.00045 1.78155 D38 2.34492 0.00000 0.00000 -0.00041 -0.00041 2.34452 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy= 4.901134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5728 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4503 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0287 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5064 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6816 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3435 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7948 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4673 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.995 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6412 -DE/DX = 0.0 ! ! A24 A(4,11,17) 122.2162 -DE/DX = 0.0 ! ! A25 A(14,11,17) 113.3575 -DE/DX = 0.0 ! ! A26 A(15,11,17) 100.1406 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3655 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8283 -DE/DX = 0.0 ! ! A29 A(15,16,19) 130.4672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8491 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2332 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4645 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4532 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.091 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4843 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7892 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1046 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9032 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9743 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1775 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1027 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6662 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2589 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7122 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.339 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3527 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0205 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9669 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6486 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9306 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6849 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5468 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3676 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 166.4957 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.699 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.3866 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -6.2586 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3445 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0975 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2978 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2601 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9908 -DE/DX = 0.0 ! ! D36 D(17,11,15,16) -164.7706 -DE/DX = 0.0 ! ! D37 D(11,15,16,19) 102.1012 -DE/DX = 0.0 ! ! D38 D(14,15,16,19) 134.3542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|CYY113|03-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.2312964271,-1.2221062391,0.0133832909|C,- 4.3025592294,-1.5037441367,-0.7653824094|C,-5.267731182,-0.4738118209, -1.1408306091|C,-5.0403798973,0.8796763077,-0.6419483121|C,-3.88319698 4,1.109864657,0.2174063475|C,-3.0137786994,0.1175144941,0.5199708299|H ,-6.6170160689,-1.8300926532,-2.1149561948|H,-2.5070436762,-1.98997791 93,0.2857402221|H,-4.4814602491,-2.5107792756,-1.1410182391|C,-6.41903 01833,-0.8096686807,-1.8119831439|C,-5.9600763208,1.8715939955,-0.8491 344659|H,-3.7435063159,2.1220757615,0.5979635877|H,-2.1424251244,0.288 6985712,1.1482898116|H,-6.7081746857,1.8505909103,-1.6340902496|O,-7.5 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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 Nov 03 10:20:24 2017.