Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044286/Gau-30481.inp" -scrdir="/home/scan-user-1/run/10044286/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30482. 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: ES64L-G09RevD.01 24-Apr-2013 27-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1300504.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 0.35861 -1.21955 1.60874 C 0.31228 0.19233 1.38046 C -0.6095 -1.44969 -0.57343 C -0.12204 -2.06058 0.63831 H 0.84413 -1.59992 2.50633 H -0.05054 -3.13931 0.70488 H -0.83148 -2.07572 -1.44191 H 0.7484 0.85653 2.12692 C -1.37679 -0.17687 -0.41948 C -0.8801 0.7103 0.66602 C -1.44327 1.88514 0.97865 C -2.41815 0.09965 -1.21302 H -3.00345 1.00655 -1.12902 H -2.75854 -0.55314 -2.00449 H -2.30125 2.29389 0.4673 H -1.07361 2.52823 1.76344 S 1.61725 0.33341 -0.38508 O 0.92728 -0.79659 -1.17546 O 1.52573 1.72957 -0.72825 Add virtual bond connecting atoms O18 and C3 Dist= 3.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.431 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3712 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4419 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4942 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.775 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0831 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4873 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3381 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3398 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0792 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.542 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4406 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.7466 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.3744 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6922 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 118.6158 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 116.5755 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.0133 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.5756 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 116.6107 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 98.5234 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.7324 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 96.7212 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 99.5623 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 116.9623 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 122.9723 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 119.7295 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 114.3204 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.9688 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 124.7107 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 114.3092 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 122.1178 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.5711 calculate D2E/DX2 analytically ! ! A22 A(10,11,15) 123.76 calculate D2E/DX2 analytically ! ! A23 A(10,11,16) 123.2222 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0127 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 123.2174 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 123.6745 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.1074 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 124.0339 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 118.8944 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -176.4272 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 37.3156 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.3097 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -147.5669 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.7753 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 175.0906 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -173.224 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0914 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -37.6335 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 142.8435 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 175.2262 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) -4.2967 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 168.9308 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -4.6122 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -39.0902 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 147.3668 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 66.1555 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -107.3874 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 36.1358 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -143.7841 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -171.3551 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 8.725 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -68.4901 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,12) 111.59 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -66.6508 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) 172.0036 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 52.3327 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) 1.5819 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) -178.9031 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) -178.5017 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) 1.0133 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,13) 179.5568 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,14) -0.7699 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -0.3544 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) 179.3189 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,15) 179.0547 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,16) -0.0698 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) -0.4235 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) -179.548 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -98.8747 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.358614 -1.219548 1.608735 2 6 0 0.312280 0.192331 1.380460 3 6 0 -0.609503 -1.449685 -0.573430 4 6 0 -0.122037 -2.060578 0.638307 5 1 0 0.844130 -1.599918 2.506330 6 1 0 -0.050537 -3.139313 0.704876 7 1 0 -0.831479 -2.075719 -1.441911 8 1 0 0.748395 0.856529 2.126922 9 6 0 -1.376793 -0.176870 -0.419477 10 6 0 -0.880104 0.710300 0.666022 11 6 0 -1.443269 1.885140 0.978653 12 6 0 -2.418153 0.099653 -1.213015 13 1 0 -3.003445 1.006549 -1.129017 14 1 0 -2.758538 -0.553142 -2.004490 15 1 0 -2.301253 2.293892 0.467302 16 1 0 -1.073615 2.528229 1.763441 17 16 0 1.617254 0.333412 -0.385082 18 8 0 0.927280 -0.796590 -1.175456 19 8 0 1.525729 1.729571 -0.728254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430964 0.000000 3 C 2.398345 2.713593 0.000000 4 C 1.371163 2.411436 1.441915 0.000000 5 H 1.089075 2.182339 3.408891 2.152951 0.000000 6 H 2.160987 3.418757 2.191199 1.083150 2.532864 7 H 3.384640 3.797106 1.093367 2.197918 4.315398 8 H 2.174981 1.090211 3.801896 3.388678 2.487418 9 C 2.865739 2.495807 1.494153 2.498335 3.939278 10 C 2.479404 1.483406 2.504995 2.872838 3.420062 11 C 3.644568 2.471640 3.771629 4.174947 4.439777 12 C 4.172889 3.766957 2.465914 3.655973 5.231115 13 H 4.873832 4.237270 3.474582 4.564342 5.900276 14 H 4.818312 4.630717 2.733144 4.025901 5.867065 15 H 4.552145 3.475769 4.237866 4.872334 5.404889 16 H 4.015102 2.742954 4.636827 4.819603 4.612074 17 S 2.823325 2.200000 2.858908 3.131078 3.563109 18 O 2.872977 2.808718 1.775013 2.447135 3.769323 19 O 3.939667 2.877888 3.832865 4.352913 4.691760 6 7 8 9 10 6 H 0.000000 7 H 2.519880 0.000000 8 H 4.315931 4.881665 0.000000 9 C 3.434995 2.224492 3.473973 0.000000 10 C 3.938174 3.493944 2.192629 1.487306 0.000000 11 C 5.221090 4.682074 2.679544 2.492202 1.339829 12 C 4.446888 2.702253 4.664233 1.338132 2.503850 13 H 5.410268 3.783611 4.969904 2.133055 2.796159 14 H 4.621928 2.519582 5.599493 2.136133 3.500919 15 H 5.885735 4.989873 3.757753 2.783104 2.137035 16 H 5.855620 5.615091 2.499284 3.489213 2.132285 17 S 4.003668 3.594036 2.709009 3.037415 2.735628 18 O 3.159134 2.190982 3.697364 2.502860 2.988042 19 O 5.314556 4.532766 3.085203 3.486330 2.961579 11 12 13 14 15 11 C 0.000000 12 C 2.990279 0.000000 13 H 2.765564 1.082628 0.000000 14 H 4.071154 1.080942 1.805289 0.000000 15 H 1.079210 2.766192 2.167616 3.797956 0.000000 16 H 1.079861 4.070019 3.795533 5.150837 1.800551 17 S 3.692483 4.126091 4.728363 4.749317 4.463713 18 O 4.177483 3.463609 4.324820 3.785739 4.761634 19 O 3.428219 4.294861 4.603997 5.019412 4.048902 16 17 18 19 16 H 0.000000 17 S 4.083399 0.000000 18 O 4.867763 1.541966 0.000000 19 O 3.688223 1.440626 2.634316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358614 1.219548 1.608735 2 6 0 -0.312280 -0.192331 1.380460 3 6 0 0.609503 1.449685 -0.573430 4 6 0 0.122037 2.060578 0.638307 5 1 0 -0.844130 1.599918 2.506330 6 1 0 0.050537 3.139313 0.704876 7 1 0 0.831479 2.075719 -1.441911 8 1 0 -0.748395 -0.856529 2.126922 9 6 0 1.376793 0.176870 -0.419477 10 6 0 0.880104 -0.710300 0.666022 11 6 0 1.443269 -1.885140 0.978653 12 6 0 2.418153 -0.099653 -1.213015 13 1 0 3.003445 -1.006549 -1.129017 14 1 0 2.758538 0.553142 -2.004490 15 1 0 2.301253 -2.293892 0.467302 16 1 0 1.073615 -2.528229 1.763441 17 16 0 -1.617254 -0.333412 -0.385082 18 8 0 -0.927280 0.796590 -1.175456 19 8 0 -1.525729 -1.729571 -0.728254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936590 1.1184902 0.9520604 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.677682350341 2.304611777756 3.040068763655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.590123561103 -0.363452857843 2.608691530671 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.151793608618 2.739507830691 -1.083625463113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.230616274942 3.893928221715 1.206225611971 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 H5 Shell 5 S 6 bf 17 - 17 -1.595174682367 3.023406831751 4.736277491903 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 H6 Shell 6 S 6 bf 18 - 18 0.095500689423 5.932441930603 1.332022790911 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 H7 Shell 7 S 6 bf 19 - 19 1.571267359765 3.922540674934 -2.724816704728 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 20 - 20 -1.414261370710 -1.618605243375 4.019300279277 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 C9 Shell 9 SP 6 bf 21 - 24 2.601761770186 0.334236181659 -0.792696455777 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 C10 Shell 10 SP 6 bf 25 - 28 1.663155724328 -1.342272228554 1.258599371744 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 29 - 32 2.727383523851 -3.562397991320 1.849386342394 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 C12 Shell 12 SP 6 bf 33 - 36 4.569647018741 -0.188316396554 -2.292265951815 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 H13 Shell 13 S 6 bf 37 - 37 5.675688746922 -1.902101376944 -2.133532736105 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 5.212881347413 1.045287427064 -3.787936942840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.348738373535 -4.334827194750 0.883072994617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.028838799493 -4.777660137624 3.332420734769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.056167009796 -0.630057512442 -0.727699325436 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.752305285939 1.505336903998 -2.221289727990 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.883209609320 -3.268415646235 -1.376200421911 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 350.4062093810 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) = 0.270588396836E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 1.0001 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=1.36D-02 Max=1.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=3.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=9.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.66D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.14D-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 -- -1.15894 -1.10441 -1.04511 -1.01407 -0.98931 Alpha occ. eigenvalues -- -0.89661 -0.85593 -0.77801 -0.76024 -0.71613 Alpha occ. eigenvalues -- -0.63776 -0.61407 -0.60628 -0.59107 -0.54905 Alpha occ. eigenvalues -- -0.54210 -0.52337 -0.51358 -0.50751 -0.49432 Alpha occ. eigenvalues -- -0.46981 -0.45667 -0.44721 -0.43382 -0.42142 Alpha occ. eigenvalues -- -0.40455 -0.36665 -0.36109 -0.30590 Alpha virt. eigenvalues -- -0.02777 -0.01502 0.02000 0.02976 0.04480 Alpha virt. eigenvalues -- 0.07507 0.09191 0.12648 0.13656 0.14615 Alpha virt. eigenvalues -- 0.15562 0.16367 0.18292 0.19293 0.20273 Alpha virt. eigenvalues -- 0.20612 0.20831 0.21207 0.21803 0.21892 Alpha virt. eigenvalues -- 0.22290 0.22964 0.24025 0.24351 0.25461 Alpha virt. eigenvalues -- 0.26311 0.26812 0.29946 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15894 -1.10441 -1.04511 -1.01407 -0.98931 1 1 C 1S 0.13236 -0.30180 -0.04026 0.41226 0.08352 2 1PX 0.01240 -0.04797 -0.02264 0.02319 -0.01683 3 1PY -0.03383 0.02192 0.01995 0.02394 -0.11859 4 1PZ -0.05261 0.09976 0.00000 -0.07068 0.04363 5 2 C 1S 0.18114 -0.24342 -0.10069 0.18024 0.31903 6 1PX 0.00437 -0.06857 -0.05917 -0.03989 0.07109 7 1PY 0.01723 -0.08469 0.02686 0.14433 -0.05936 8 1PZ -0.06880 0.03604 0.00553 0.03886 -0.00317 9 3 C 1S 0.12970 -0.34129 -0.05156 0.04243 -0.36747 10 1PX -0.02352 0.01170 -0.09404 -0.07678 -0.05019 11 1PY -0.04662 0.05444 0.01649 0.10655 -0.00136 12 1PZ 0.03709 -0.08610 -0.02616 0.11536 0.00260 13 4 C 1S 0.11451 -0.31721 -0.02642 0.34989 -0.18350 14 1PX -0.00547 -0.00131 -0.02429 -0.04829 -0.04878 15 1PY -0.06071 0.12133 0.01268 -0.07517 0.00105 16 1PZ -0.00721 0.01897 -0.00985 0.07736 0.10520 17 5 H 1S 0.03495 -0.08850 -0.01151 0.15904 0.03971 18 6 H 1S 0.02748 -0.09224 -0.00607 0.12799 -0.07899 19 7 H 1S 0.03354 -0.11060 -0.01867 -0.00597 -0.17453 20 8 H 1S 0.05880 -0.06629 -0.04491 0.05996 0.15170 21 9 C 1S 0.13579 -0.32622 -0.23782 -0.33271 -0.22648 22 1PX -0.04833 0.05034 -0.04440 -0.11402 -0.05588 23 1PY 0.00292 -0.03490 0.04133 0.09302 -0.15589 24 1PZ 0.02457 -0.03412 -0.01338 0.06986 0.15327 25 10 C 1S 0.15901 -0.27064 -0.24774 -0.20092 0.38340 26 1PX -0.04458 0.00972 -0.03723 -0.11935 -0.03418 27 1PY 0.03452 -0.07383 0.01576 0.07440 -0.13675 28 1PZ -0.01526 0.02218 0.01318 0.08113 0.12608 29 11 C 1S 0.05412 -0.10813 -0.18008 -0.22032 0.38305 30 1PX -0.02196 0.02351 0.02442 0.00352 -0.07812 31 1PY 0.03312 -0.06407 -0.06935 -0.06446 0.10370 32 1PZ -0.01016 0.01862 0.02502 0.04722 -0.00107 33 12 C 1S 0.04270 -0.14946 -0.18664 -0.36498 -0.25287 34 1PX -0.02745 0.06816 0.05273 0.08567 0.06455 35 1PY 0.00492 -0.02257 -0.00550 -0.00433 -0.06961 36 1PZ 0.01831 -0.05147 -0.05285 -0.07254 -0.01479 37 13 H 1S 0.01389 -0.04914 -0.07581 -0.15099 -0.06625 38 14 H 1S 0.01294 -0.05167 -0.06286 -0.13199 -0.12328 39 15 H 1S 0.01600 -0.03885 -0.07178 -0.10604 0.12667 40 16 H 1S 0.01852 -0.03301 -0.06112 -0.06776 0.16145 41 17 S 1S 0.58202 0.15974 0.14409 -0.02888 0.02974 42 1PX 0.14373 -0.05352 0.09923 -0.03220 0.03340 43 1PY -0.14179 -0.23093 0.32050 -0.08987 0.06802 44 1PZ -0.10849 -0.06985 -0.11586 0.07597 0.04008 45 1D 0 -0.03442 -0.01897 0.00600 -0.00093 0.00989 46 1D+1 -0.01091 -0.00273 -0.02328 0.01186 0.00268 47 1D-1 0.00506 0.01936 -0.05034 0.02066 -0.01365 48 1D+2 -0.06700 -0.04315 0.00686 -0.00292 0.01073 49 1D-2 0.01814 -0.01042 0.03759 -0.01097 0.00288 50 18 O 1S 0.30848 -0.15411 0.67185 -0.24571 0.02032 51 1PX -0.03162 -0.06331 -0.08067 0.02770 -0.07810 52 1PY -0.14471 -0.03006 -0.13065 0.06517 -0.04737 53 1PZ 0.10416 -0.06217 0.11457 -0.00994 0.00372 54 19 O 1S 0.48819 0.39491 -0.31681 0.10022 -0.13664 55 1PX 0.00802 -0.02043 0.01799 -0.00919 0.01313 56 1PY 0.26593 0.15374 -0.05797 0.01639 -0.02689 57 1PZ 0.05574 0.03328 -0.04478 0.01947 0.00352 6 7 8 9 10 O O O O O Eigenvalues -- -0.89661 -0.85593 -0.77801 -0.76024 -0.71613 1 1 C 1S 0.31379 0.22290 0.02750 -0.16575 0.22976 2 1PX -0.05563 0.00989 -0.06953 -0.00638 -0.10440 3 1PY -0.10960 0.27102 -0.18754 -0.02578 -0.02722 4 1PZ 0.07927 -0.02579 0.10110 -0.07358 0.15345 5 2 C 1S 0.24052 -0.30737 0.27148 0.07652 -0.13961 6 1PX -0.08050 -0.03828 -0.09315 -0.09902 -0.14810 7 1PY 0.13810 0.07010 -0.03584 -0.10849 0.20227 8 1PZ 0.06996 0.04897 0.17842 -0.05350 0.08920 9 3 C 1S -0.36689 -0.17322 0.21291 0.10047 0.12866 10 1PX 0.05713 -0.07035 -0.03512 0.04742 0.15947 11 1PY -0.09769 0.12982 0.10954 0.14784 -0.18617 12 1PZ -0.03389 0.06962 -0.18912 0.06014 -0.12031 13 4 C 1S -0.18168 0.34237 -0.12894 0.10949 -0.24249 14 1PX -0.09009 -0.08734 0.02371 0.05788 -0.02205 15 1PY -0.04368 0.06745 0.00320 0.06898 -0.14346 16 1PZ 0.21737 0.15843 -0.13098 -0.13344 0.08818 17 5 H 1S 0.17004 0.13982 0.04350 -0.11567 0.20833 18 6 H 1S -0.09499 0.20128 -0.06137 0.08342 -0.19546 19 7 H 1S -0.17334 -0.07220 0.22306 0.07270 0.07003 20 8 H 1S 0.10582 -0.13415 0.23171 0.07712 -0.06572 21 9 C 1S 0.09279 -0.14059 -0.23236 -0.14128 0.18640 22 1PX 0.18684 0.18178 0.07551 0.05549 -0.06873 23 1PY -0.09413 -0.10840 0.15706 0.07343 0.16999 24 1PZ -0.11523 -0.06892 -0.20663 -0.08378 -0.07344 25 10 C 1S -0.14274 -0.09671 -0.19321 -0.10262 -0.20973 26 1PX -0.06500 0.19019 -0.10084 -0.08267 0.15069 27 1PY 0.13116 -0.22140 -0.15818 -0.08840 -0.05030 28 1PZ -0.02208 0.00715 0.21459 0.08081 -0.08862 29 11 C 1S -0.29077 0.34307 0.17625 0.07643 0.24472 30 1PX 0.02460 0.06083 -0.01380 -0.01077 0.12955 31 1PY -0.02994 -0.04222 -0.11712 -0.07028 -0.18007 32 1PZ 0.00073 -0.01817 0.09744 0.04253 0.01405 33 12 C 1S 0.38878 0.22114 0.17503 0.11751 -0.21480 34 1PX -0.00809 0.06522 0.09789 0.07888 -0.17959 35 1PY -0.00283 -0.05581 0.04888 0.01603 0.10078 36 1PZ 0.00938 -0.01419 -0.13584 -0.07886 0.09138 37 13 H 1S 0.17217 0.15371 0.08846 0.07121 -0.19628 38 14 H 1S 0.17196 0.10077 0.17601 0.10974 -0.14352 39 15 H 1S -0.11133 0.20437 0.08235 0.03914 0.20596 40 16 H 1S -0.12817 0.15319 0.16711 0.07992 0.16220 41 17 S 1S 0.08592 -0.02038 -0.17077 0.47302 0.14293 42 1PX 0.00814 -0.05134 -0.00326 0.00940 -0.02254 43 1PY 0.04834 0.01393 -0.05487 0.07822 0.01843 44 1PZ 0.03035 -0.09352 0.05344 0.08635 -0.01958 45 1D 0 0.00953 -0.00536 0.00054 0.00796 0.00128 46 1D+1 0.00113 -0.01019 0.00734 0.00342 -0.00684 47 1D-1 -0.00909 -0.00611 0.01307 -0.01258 0.00262 48 1D+2 0.00264 -0.01719 -0.00188 0.01040 0.00134 49 1D-2 0.00367 0.00413 -0.00592 0.00331 0.00536 50 18 O 1S -0.05744 0.09497 0.20583 -0.39915 -0.12852 51 1PX -0.10685 -0.08871 0.14768 -0.14071 0.00405 52 1PY -0.07943 -0.01208 0.15804 -0.16362 -0.08893 53 1PZ -0.00408 -0.02042 -0.05843 0.14717 0.03011 54 19 O 1S -0.09207 0.06843 0.16875 -0.43984 -0.11884 55 1PX -0.00060 -0.01751 -0.00136 -0.00032 -0.01672 56 1PY 0.00621 0.00260 -0.06839 0.18403 0.07580 57 1PZ 0.00537 -0.02445 0.00700 0.06913 0.00161 11 12 13 14 15 O O O O O Eigenvalues -- -0.63776 -0.61407 -0.60628 -0.59107 -0.54905 1 1 C 1S 0.01730 -0.08386 -0.13326 -0.06890 0.02837 2 1PX -0.11246 0.18655 -0.03462 -0.04785 0.16661 3 1PY 0.16739 0.03834 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1.12018 30 1PX 1.09873 31 1PY 1.04035 32 1PZ 1.10759 33 12 C 1S 1.12402 34 1PX 1.02431 35 1PY 1.11491 36 1PZ 1.03541 37 13 H 1S 0.83674 38 14 H 1S 0.84451 39 15 H 1S 0.84152 40 16 H 1S 0.83839 41 17 S 1S 1.87168 42 1PX 0.91862 43 1PY 0.76566 44 1PZ 0.85921 45 1D 0 0.06036 46 1D+1 0.01766 47 1D-1 0.08935 48 1D+2 0.14280 49 1D-2 0.11005 50 18 O 1S 1.89936 51 1PX 1.50264 52 1PY 1.54269 53 1PZ 1.66817 54 19 O 1S 1.87878 55 1PX 1.67736 56 1PY 1.38619 57 1PZ 1.69202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.001855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.396786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.806550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.343311 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829616 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830877 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.053501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.908824 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366836 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.298648 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836742 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844515 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841523 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838393 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.835396 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612862 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.634355 Mulliken charges: 1 1 C -0.001855 2 C -0.396786 3 C 0.193450 4 C -0.343311 5 H 0.138265 6 H 0.170384 7 H 0.142325 8 H 0.169123 9 C -0.053501 10 C 0.091176 11 C -0.366836 12 C -0.298648 13 H 0.163258 14 H 0.155485 15 H 0.158477 16 H 0.161607 17 S 1.164604 18 O -0.612862 19 O -0.634355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.136410 2 C -0.227663 3 C 0.335775 4 C -0.172927 9 C -0.053501 10 C 0.091176 11 C -0.046752 12 C 0.020094 17 S 1.164604 18 O -0.612862 19 O -0.634355 APT charges: 1 1 C -0.001855 2 C -0.396786 3 C 0.193450 4 C -0.343311 5 H 0.138265 6 H 0.170384 7 H 0.142325 8 H 0.169123 9 C -0.053501 10 C 0.091176 11 C -0.366836 12 C -0.298648 13 H 0.163258 14 H 0.155485 15 H 0.158477 16 H 0.161607 17 S 1.164604 18 O -0.612862 19 O -0.634355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.136410 2 C -0.227663 3 C 0.335775 4 C -0.172927 9 C -0.053501 10 C 0.091176 11 C -0.046752 12 C 0.020094 17 S 1.164604 18 O -0.612862 19 O -0.634355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7862 Y= 1.7053 Z= 1.8239 Tot= 2.6177 N-N= 3.504062093810D+02 E-N=-6.292006369035D+02 KE=-3.447633498147D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158942 -0.940199 2 O -1.104415 -1.041244 3 O -1.045112 -0.893511 4 O -1.014067 -1.003059 5 O -0.989307 -0.996515 6 O -0.896607 -0.900289 7 O -0.855934 -0.864256 8 O -0.778011 -0.759997 9 O -0.760243 -0.664374 10 O -0.716128 -0.721076 11 O -0.637763 -0.628610 12 O -0.614075 -0.573166 13 O -0.606279 -0.597860 14 O -0.591067 -0.515507 15 O -0.549054 -0.445968 16 O -0.542101 -0.475667 17 O -0.523369 -0.506266 18 O -0.513584 -0.510801 19 O -0.507508 -0.434092 20 O -0.494325 -0.467804 21 O -0.469810 -0.367499 22 O -0.456669 -0.430270 23 O -0.447210 -0.422260 24 O -0.433823 -0.421030 25 O -0.421417 -0.312783 26 O -0.404549 -0.364415 27 O -0.366652 -0.354576 28 O -0.361093 -0.310264 29 O -0.305905 -0.314808 30 V -0.027766 -0.271244 31 V -0.015023 -0.192579 32 V 0.019996 -0.218123 33 V 0.029757 -0.180126 34 V 0.044800 -0.226763 35 V 0.075068 -0.169240 36 V 0.091910 -0.135964 37 V 0.126475 -0.220761 38 V 0.136560 -0.222133 39 V 0.146150 -0.237591 40 V 0.155620 -0.200932 41 V 0.163667 -0.209081 42 V 0.182915 -0.253300 43 V 0.192933 -0.206496 44 V 0.202734 -0.237427 45 V 0.206122 -0.217483 46 V 0.208313 -0.217422 47 V 0.212072 -0.210458 48 V 0.218031 -0.255968 49 V 0.218922 -0.232502 50 V 0.222900 -0.249596 51 V 0.229639 -0.229768 52 V 0.240255 -0.256375 53 V 0.243511 -0.080049 54 V 0.254606 -0.123053 55 V 0.263108 -0.114104 56 V 0.268118 -0.112970 57 V 0.299465 -0.038827 Total kinetic energy from orbitals=-3.447633498147D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.826 12.138 116.294 -7.424 -7.969 79.321 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 -0.000045475 0.000031053 -0.000113530 2 6 0.012225573 0.001308279 -0.016716114 3 6 0.030063992 0.012719320 -0.011641457 4 6 0.000038724 0.000078999 0.000024993 5 1 -0.000002607 0.000022301 -0.000002456 6 1 -0.000006938 0.000008738 -0.000022813 7 1 0.000024045 0.000008600 -0.000038692 8 1 0.000016199 -0.000018844 -0.000010737 9 6 0.000050699 0.000032411 0.000004936 10 6 0.000011453 -0.000014931 0.000064477 11 6 -0.000000015 -0.000049655 -0.000009556 12 6 0.000011890 0.000014877 -0.000001651 13 1 -0.000001860 -0.000002186 0.000004716 14 1 0.000001066 -0.000001548 0.000001615 15 1 0.000012454 -0.000002251 -0.000000379 16 1 0.000004839 -0.000002678 -0.000013517 17 16 -0.012247219 -0.001226010 0.016653322 18 8 -0.030133989 -0.012784042 0.011781026 19 8 -0.000022832 -0.000122432 0.000035816 ------------------------------------------------------------------- Cartesian Forces: Max 0.030133989 RMS 0.007575262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059222121 RMS 0.010254962 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07569 0.00224 0.01063 0.01204 0.01678 Eigenvalues --- 0.01782 0.01903 0.01955 0.02079 0.02424 Eigenvalues --- 0.02814 0.03493 0.04360 0.04508 0.05604 Eigenvalues --- 0.06230 0.08101 0.08511 0.08582 0.08904 Eigenvalues --- 0.09415 0.10282 0.10555 0.10697 0.10763 Eigenvalues --- 0.12365 0.14209 0.14542 0.15354 0.16252 Eigenvalues --- 0.21172 0.24796 0.25744 0.26366 0.26788 Eigenvalues --- 0.26944 0.27435 0.27537 0.27902 0.28214 Eigenvalues --- 0.32015 0.35620 0.36709 0.39734 0.43784 Eigenvalues --- 0.47578 0.49763 0.66122 0.76106 0.77327 Eigenvalues --- 1.12737 Eigenvectors required to have negative eigenvalues: R9 R18 D9 A28 R6 1 0.70636 -0.33832 0.18597 0.17993 -0.17943 D4 D2 R1 D16 D15 1 -0.17676 -0.17632 -0.17295 0.15313 0.15071 RFO step: Lambda0=2.164491343D-02 Lambda=-1.17038919D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.05643398 RMS(Int)= 0.00293637 Iteration 2 RMS(Cart)= 0.00374797 RMS(Int)= 0.00118405 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00118404 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70413 0.00110 0.00000 -0.05928 -0.05948 2.64465 R2 2.59112 -0.00303 0.00000 0.04215 0.04236 2.63349 R3 2.05805 -0.00001 0.00000 0.00360 0.00360 2.06165 R4 2.06020 -0.00001 0.00000 -0.00081 -0.00081 2.05939 R5 2.80323 -0.00032 0.00000 -0.00981 -0.01025 2.79298 R6 2.72483 -0.00432 0.00000 -0.06724 -0.06683 2.65799 R7 2.06616 0.00002 0.00000 -0.00560 -0.00560 2.06056 R8 2.82354 -0.00288 0.00000 -0.01042 -0.01016 2.81338 R9 3.35429 -0.05157 0.00000 0.18316 0.18316 3.53744 R10 2.04686 -0.00001 0.00000 0.00235 0.00235 2.04921 R11 2.81060 -0.00411 0.00000 -0.00117 -0.00138 2.80922 R12 2.52870 -0.00001 0.00000 0.00356 0.00356 2.53226 R13 2.53191 -0.00006 0.00000 0.00272 0.00272 2.53463 R14 2.03941 -0.00001 0.00000 -0.00025 -0.00025 2.03917 R15 2.04064 -0.00001 0.00000 0.00004 0.00004 2.04068 R16 2.04587 0.00000 0.00000 -0.00076 -0.00076 2.04511 R17 2.04268 0.00000 0.00000 -0.00046 -0.00046 2.04223 R18 2.91389 0.00208 0.00000 -0.11824 -0.11824 2.79566 R19 2.72239 -0.00013 0.00000 -0.01805 -0.01805 2.70434 A1 2.07252 -0.00089 0.00000 0.01763 0.01630 2.08882 A2 2.08348 0.00011 0.00000 0.01153 0.01198 2.09546 A3 2.12393 0.00041 0.00000 -0.03142 -0.03093 2.09300 A4 2.07024 -0.00208 0.00000 0.02811 0.02548 2.09571 A5 2.03463 0.00267 0.00000 0.04362 0.03837 2.07299 A6 2.02481 -0.00162 0.00000 0.00746 0.00423 2.02904 A7 2.08699 -0.00236 0.00000 0.02920 0.02623 2.11322 A8 2.03524 0.01058 0.00000 0.03996 0.03498 2.07022 A9 1.71956 -0.01557 0.00000 -0.05519 -0.05363 1.66593 A10 2.05482 -0.00453 0.00000 0.00045 -0.00353 2.05129 A11 1.68810 0.01991 0.00000 -0.00487 -0.00476 1.68334 A12 1.73769 -0.01248 0.00000 -0.08521 -0.08422 1.65347 A13 2.04138 -0.00683 0.00000 0.01403 0.01312 2.05449 A14 2.14627 0.00231 0.00000 -0.03595 -0.03590 2.11038 A15 2.08967 0.00401 0.00000 0.01719 0.01712 2.10679 A16 1.99527 -0.00458 0.00000 0.01525 0.01438 2.00965 A17 2.11130 0.00229 0.00000 -0.00701 -0.00657 2.10473 A18 2.17661 0.00230 0.00000 -0.00825 -0.00783 2.16879 A19 1.99507 -0.00243 0.00000 0.01174 0.01010 2.00517 A20 2.13136 0.00120 0.00000 -0.00648 -0.00574 2.12561 A21 2.15672 0.00120 0.00000 -0.00511 -0.00438 2.15234 A22 2.16002 0.00000 0.00000 0.00026 0.00026 2.16028 A23 2.15063 0.00000 0.00000 -0.00047 -0.00047 2.15016 A24 1.97244 0.00000 0.00000 0.00024 0.00024 1.97269 A25 2.15055 0.00000 0.00000 0.00113 0.00113 2.15167 A26 2.15853 0.00000 0.00000 -0.00096 -0.00097 2.15756 A27 1.97410 0.00000 0.00000 -0.00014 -0.00015 1.97395 A28 2.16480 -0.00004 0.00000 0.10229 0.10229 2.26709 A29 2.07510 -0.05922 0.00000 0.03133 0.03133 2.10643 D1 -3.07924 0.00234 0.00000 0.01975 0.02086 -3.05838 D2 0.65128 0.00463 0.00000 -0.11940 -0.11988 0.53140 D3 -0.02286 -0.00245 0.00000 -0.01128 -0.01065 -0.03351 D4 -2.57553 -0.00016 0.00000 -0.15044 -0.15139 -2.72692 D5 0.03099 -0.00373 0.00000 0.00755 0.00728 0.03827 D6 3.05591 -0.00864 0.00000 -0.03795 -0.03748 3.01842 D7 -3.02333 0.00119 0.00000 0.03707 0.03656 -2.98676 D8 0.00159 -0.00372 0.00000 -0.00843 -0.00820 -0.00661 D9 -0.65683 -0.00503 0.00000 0.12063 0.12109 -0.53574 D10 2.49309 -0.00099 0.00000 0.10149 0.10165 2.59474 D11 3.05827 -0.00259 0.00000 -0.02149 -0.02103 3.03724 D12 -0.07499 0.00145 0.00000 -0.04063 -0.04047 -0.11546 D13 2.94840 -0.00679 0.00000 -0.04709 -0.04869 2.89971 D14 -0.08050 -0.00196 0.00000 0.00060 -0.00030 -0.08080 D15 -0.68225 -0.00005 0.00000 0.10218 0.10289 -0.57936 D16 2.57204 0.00478 0.00000 0.14986 0.15129 2.72332 D17 1.15463 -0.02011 0.00000 -0.01557 -0.01611 1.13852 D18 -1.87426 -0.01528 0.00000 0.03211 0.03228 -1.84198 D19 0.63069 0.00019 0.00000 -0.09398 -0.09465 0.53604 D20 -2.50951 -0.00354 0.00000 -0.08960 -0.09011 -2.59961 D21 -2.99071 0.00732 0.00000 0.06047 0.05966 -2.93106 D22 0.15228 0.00359 0.00000 0.06485 0.06420 0.21648 D23 -1.19538 0.02202 0.00000 0.00569 0.00623 -1.18915 D24 1.94761 0.01829 0.00000 0.01006 0.01077 1.95838 D25 -1.16328 0.00165 0.00000 -0.00068 -0.00223 -1.16551 D26 3.00203 0.00275 0.00000 -0.01710 -0.01687 2.98516 D27 0.91338 0.00515 0.00000 0.00343 0.00475 0.91813 D28 0.02761 0.00476 0.00000 -0.01365 -0.01379 0.01382 D29 -3.12245 0.00065 0.00000 0.00581 0.00598 -3.11647 D30 -3.11544 0.00865 0.00000 -0.01821 -0.01852 -3.13396 D31 0.01769 0.00454 0.00000 0.00124 0.00125 0.01893 D32 3.13386 0.00206 0.00000 -0.00823 -0.00829 3.12556 D33 -0.01344 0.00207 0.00000 -0.00384 -0.00391 -0.01734 D34 -0.00619 -0.00207 0.00000 -0.00340 -0.00334 -0.00952 D35 3.12971 -0.00206 0.00000 0.00099 0.00105 3.13076 D36 3.12509 -0.00222 0.00000 0.01824 0.01831 -3.13978 D37 -0.00122 -0.00221 0.00000 0.01533 0.01540 0.01419 D38 -0.00739 0.00221 0.00000 -0.00278 -0.00285 -0.01025 D39 -3.13370 0.00223 0.00000 -0.00569 -0.00576 -3.13947 D40 -1.72569 0.00006 0.00000 -0.02908 -0.02908 -1.75477 Item Value Threshold Converged? Maximum Force 0.059222 0.000450 NO RMS Force 0.010255 0.000300 NO Maximum Displacement 0.182943 0.001800 NO RMS Displacement 0.056456 0.001200 NO Predicted change in Energy= 6.281063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369124 -1.217109 1.602510 2 6 0 0.259485 0.167319 1.429568 3 6 0 -0.686793 -1.499347 -0.530321 4 6 0 -0.129265 -2.076246 0.624983 5 1 0 0.937323 -1.619634 2.442365 6 1 0 0.044241 -3.145165 0.681719 7 1 0 -0.886740 -2.099221 -1.418662 8 1 0 0.714997 0.845563 2.150763 9 6 0 -1.397146 -0.196958 -0.405241 10 6 0 -0.887745 0.700135 0.665103 11 6 0 -1.424060 1.898567 0.939192 12 6 0 -2.421893 0.101498 -1.215464 13 1 0 -2.977700 1.028017 -1.153408 14 1 0 -2.777605 -0.554782 -1.996923 15 1 0 -2.261780 2.317603 0.403423 16 1 0 -1.051171 2.549474 1.715990 17 16 0 1.567797 0.349187 -0.391157 18 8 0 0.913276 -0.744584 -1.142080 19 8 0 1.560611 1.759927 -0.631445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399489 0.000000 3 C 2.396578 2.741237 0.000000 4 C 1.393581 2.414967 1.406548 0.000000 5 H 1.090978 2.162966 3.389555 2.156150 0.000000 6 H 2.161205 3.402669 2.170753 1.084394 2.494938 7 H 3.388628 3.816208 1.090403 2.179629 4.297062 8 H 2.162135 1.089785 3.827771 3.402610 2.492320 9 C 2.862077 2.498729 1.488779 2.490102 3.947482 10 C 2.476747 1.477984 2.511402 2.878401 3.445412 11 C 3.655535 2.464146 3.774765 4.192179 4.495931 12 C 4.179651 3.767003 2.458190 3.658683 5.256077 13 H 4.882306 4.229885 3.467572 4.573041 5.938606 14 H 4.826645 4.635319 2.722979 4.025288 5.885735 15 H 4.566580 3.468929 4.233387 4.889030 5.467483 16 H 4.027067 2.733957 4.644527 4.841229 4.675809 17 S 2.804426 2.249398 2.918839 3.129742 3.507506 18 O 2.837632 2.805777 1.871935 2.445962 3.689788 19 O 3.908060 2.911546 3.960292 4.376130 4.610664 6 7 8 9 10 6 H 0.000000 7 H 2.524346 0.000000 8 H 4.305104 4.896745 0.000000 9 C 3.457022 2.214981 3.475796 0.000000 10 C 3.956666 3.489767 2.190232 1.486574 0.000000 11 C 5.259414 4.672312 2.674376 2.489870 1.341268 12 C 4.496881 2.690938 4.661030 1.340016 2.499702 13 H 5.469485 3.771218 4.958513 2.135057 2.789696 14 H 4.674186 2.508993 5.600227 2.137090 3.497538 15 H 5.936077 4.971826 3.752506 2.779307 2.138376 16 H 5.890548 5.609229 2.492326 3.487436 2.133337 17 S 3.960149 3.615967 2.726722 3.014857 2.696022 18 O 3.137555 2.269713 3.662062 2.486137 2.932030 19 O 5.299406 4.637053 3.048246 3.553716 2.966250 11 12 13 14 15 11 C 0.000000 12 C 2.977864 0.000000 13 H 2.747841 1.082224 0.000000 14 H 4.058544 1.080700 1.804663 0.000000 15 H 1.079080 2.749100 2.144597 3.778668 0.000000 16 H 1.079880 4.057696 3.776215 5.138357 1.800603 17 S 3.622377 4.081478 4.658688 4.719975 4.378547 18 O 4.096473 3.441598 4.275738 3.793334 4.674029 19 O 3.375557 4.353367 4.626489 5.103188 3.999078 16 17 18 19 16 H 0.000000 17 S 4.017502 0.000000 18 O 4.783141 1.479398 0.000000 19 O 3.599339 1.431075 2.636734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316603 1.271603 1.565250 2 6 0 -0.333340 -0.119093 1.409517 3 6 0 0.828482 1.425438 -0.534441 4 6 0 0.291803 2.067201 0.596264 5 1 0 -0.870426 1.736750 2.382043 6 1 0 0.218755 3.148371 0.636843 7 1 0 1.112519 1.992296 -1.421556 8 1 0 -0.873790 -0.741961 2.121964 9 6 0 1.407768 0.063468 -0.373419 10 6 0 0.781860 -0.767682 0.688339 11 6 0 1.193114 -2.007814 0.991560 12 6 0 2.424782 -0.340841 -1.146633 13 1 0 2.887950 -1.314859 -1.057337 14 1 0 2.865761 0.268819 -1.922368 15 1 0 2.003890 -2.510963 0.487678 16 1 0 0.735700 -2.610562 1.762020 17 16 0 -1.594556 -0.199860 -0.451290 18 8 0 -0.815739 0.817456 -1.190973 19 8 0 -1.713592 -1.607932 -0.677434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2982417 1.1292696 0.9495221 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 350.7703588885 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998766 0.008136 0.014041 0.046940 Ang= 5.69 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) = 0.888489215157E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0003 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 0.000011088 -0.001124063 0.003961203 2 6 0.005205582 0.001985556 -0.004154018 3 6 0.010286467 0.006207927 -0.003176838 4 6 -0.000242420 -0.003038091 -0.000475682 5 1 -0.000127149 0.000196643 0.000094015 6 1 -0.000316973 -0.000252293 -0.000352922 7 1 -0.000256669 -0.000658345 -0.000099020 8 1 -0.000227840 0.000156789 0.001076866 9 6 -0.002160591 -0.000055398 -0.001178260 10 6 -0.003203558 0.000810291 0.000168012 11 6 0.000232473 -0.000302432 0.000185030 12 6 0.000019503 0.000157135 0.000360045 13 1 0.000090381 -0.000057411 -0.000125440 14 1 0.000020438 0.000010817 0.000077083 15 1 -0.000067576 0.000024405 -0.000116986 16 1 0.000035239 0.000092105 0.000040106 17 16 0.001761688 0.004928214 0.007687474 18 8 -0.011476995 -0.009227567 -0.003130160 19 8 0.000416912 0.000145716 -0.000840507 ------------------------------------------------------------------- Cartesian Forces: Max 0.011476995 RMS 0.003142153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010837388 RMS 0.001821446 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.08352 0.00228 0.01060 0.01206 0.01699 Eigenvalues --- 0.01811 0.01910 0.01962 0.02074 0.02415 Eigenvalues --- 0.02806 0.03487 0.04357 0.04508 0.05556 Eigenvalues --- 0.06171 0.08446 0.08524 0.08606 0.08920 Eigenvalues --- 0.09346 0.10289 0.10541 0.10694 0.10761 Eigenvalues --- 0.12342 0.14197 0.14533 0.15320 0.16259 Eigenvalues --- 0.21199 0.24732 0.25728 0.26366 0.26788 Eigenvalues --- 0.26944 0.27425 0.27533 0.27902 0.28212 Eigenvalues --- 0.31978 0.35592 0.36676 0.39725 0.43801 Eigenvalues --- 0.47527 0.49743 0.66142 0.76106 0.77325 Eigenvalues --- 1.13071 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D4 D2 1 -0.71451 0.31283 -0.19004 0.18257 0.17997 R6 A28 R1 D15 D16 1 0.17956 -0.17382 0.17081 -0.15598 -0.15319 RFO step: Lambda0=2.080181983D-03 Lambda=-7.19000767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02775724 RMS(Int)= 0.00057847 Iteration 2 RMS(Cart)= 0.00079627 RMS(Int)= 0.00018041 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64465 0.00273 0.00000 -0.02348 -0.02343 2.62122 R2 2.63349 0.00247 0.00000 0.02494 0.02497 2.65845 R3 2.06165 -0.00007 0.00000 -0.00012 -0.00012 2.06152 R4 2.05939 0.00071 0.00000 0.00007 0.00007 2.05947 R5 2.79298 0.00268 0.00000 -0.00023 -0.00020 2.79278 R6 2.65799 0.00149 0.00000 -0.02570 -0.02572 2.63227 R7 2.06056 0.00049 0.00000 0.00251 0.00251 2.06307 R8 2.81338 0.00085 0.00000 -0.00313 -0.00318 2.81021 R9 3.53744 -0.01084 0.00000 0.07647 0.07647 3.61391 R10 2.04921 0.00018 0.00000 0.00053 0.00053 2.04974 R11 2.80922 0.00019 0.00000 0.00014 0.00011 2.80933 R12 2.53226 -0.00026 0.00000 0.00035 0.00035 2.53261 R13 2.53463 -0.00022 0.00000 0.00081 0.00081 2.53544 R14 2.03917 0.00012 0.00000 0.00061 0.00061 2.03978 R15 2.04068 0.00010 0.00000 0.00017 0.00017 2.04084 R16 2.04511 -0.00010 0.00000 -0.00096 -0.00096 2.04415 R17 2.04223 -0.00007 0.00000 -0.00012 -0.00012 2.04210 R18 2.79566 0.00819 0.00000 -0.01402 -0.01402 2.78164 R19 2.70434 0.00028 0.00000 -0.00941 -0.00941 2.69493 A1 2.08882 -0.00083 0.00000 0.00120 0.00088 2.08969 A2 2.09546 0.00017 0.00000 0.00610 0.00613 2.10159 A3 2.09300 0.00060 0.00000 -0.00970 -0.00964 2.08335 A4 2.09571 -0.00048 0.00000 0.00788 0.00729 2.10300 A5 2.07299 -0.00012 0.00000 0.01831 0.01743 2.09043 A6 2.02904 0.00002 0.00000 0.00003 -0.00064 2.02840 A7 2.11322 -0.00076 0.00000 -0.00111 -0.00120 2.11202 A8 2.07022 0.00141 0.00000 0.01953 0.01903 2.08925 A9 1.66593 -0.00127 0.00000 -0.00223 -0.00203 1.66390 A10 2.05129 -0.00071 0.00000 -0.00640 -0.00661 2.04468 A11 1.68334 0.00167 0.00000 -0.01534 -0.01548 1.66786 A12 1.65347 -0.00018 0.00000 -0.01887 -0.01878 1.63469 A13 2.05449 -0.00091 0.00000 0.00416 0.00382 2.05831 A14 2.11038 0.00078 0.00000 -0.00920 -0.00908 2.10130 A15 2.10679 0.00007 0.00000 0.00287 0.00299 2.10978 A16 2.00965 -0.00054 0.00000 0.00008 -0.00030 2.00935 A17 2.10473 0.00046 0.00000 0.00134 0.00152 2.10625 A18 2.16879 0.00008 0.00000 -0.00145 -0.00127 2.16752 A19 2.00517 0.00004 0.00000 0.00585 0.00555 2.01072 A20 2.12561 -0.00018 0.00000 -0.00555 -0.00540 2.12021 A21 2.15234 0.00014 0.00000 -0.00034 -0.00020 2.15214 A22 2.16028 -0.00009 0.00000 -0.00105 -0.00105 2.15923 A23 2.15016 0.00007 0.00000 0.00117 0.00117 2.15133 A24 1.97269 0.00001 0.00000 -0.00010 -0.00010 1.97258 A25 2.15167 0.00010 0.00000 0.00172 0.00172 2.15339 A26 2.15756 -0.00008 0.00000 -0.00149 -0.00149 2.15607 A27 1.97395 -0.00002 0.00000 -0.00023 -0.00023 1.97372 A28 2.26709 -0.00111 0.00000 0.01902 0.01902 2.28611 A29 2.10643 -0.00658 0.00000 -0.00883 -0.00883 2.09760 D1 -3.05838 -0.00013 0.00000 0.01929 0.01951 -3.03887 D2 0.53140 0.00129 0.00000 -0.04565 -0.04575 0.48566 D3 -0.03351 -0.00077 0.00000 -0.00489 -0.00481 -0.03832 D4 -2.72692 0.00065 0.00000 -0.06984 -0.07006 -2.79698 D5 0.03827 -0.00066 0.00000 -0.01051 -0.01053 0.02774 D6 3.01842 -0.00103 0.00000 -0.02528 -0.02523 2.99319 D7 -2.98676 0.00001 0.00000 0.01257 0.01247 -2.97430 D8 -0.00661 -0.00036 0.00000 -0.00220 -0.00223 -0.00884 D9 -0.53574 -0.00155 0.00000 0.05848 0.05858 -0.47716 D10 2.59474 -0.00089 0.00000 0.05428 0.05436 2.64910 D11 3.03724 -0.00006 0.00000 -0.00578 -0.00573 3.03151 D12 -0.11546 0.00060 0.00000 -0.00998 -0.00995 -0.12541 D13 2.89971 -0.00039 0.00000 0.01000 0.00995 2.90965 D14 -0.08080 -0.00009 0.00000 0.02592 0.02589 -0.05491 D15 -0.57936 -0.00073 0.00000 0.04941 0.04946 -0.52990 D16 2.72332 -0.00042 0.00000 0.06532 0.06540 2.78872 D17 1.13852 -0.00140 0.00000 0.02986 0.02982 1.16834 D18 -1.84198 -0.00110 0.00000 0.04577 0.04576 -1.79622 D19 0.53604 0.00079 0.00000 -0.03267 -0.03280 0.50325 D20 -2.59961 0.00039 0.00000 -0.02714 -0.02721 -2.62682 D21 -2.93106 0.00044 0.00000 0.00613 0.00602 -2.92503 D22 0.21648 0.00004 0.00000 0.01167 0.01160 0.22808 D23 -1.18915 0.00212 0.00000 -0.02275 -0.02265 -1.21180 D24 1.95838 0.00172 0.00000 -0.01721 -0.01707 1.94131 D25 -1.16551 -0.00010 0.00000 0.01797 0.01811 -1.14740 D26 2.98516 0.00061 0.00000 0.02236 0.02245 3.00761 D27 0.91813 0.00111 0.00000 0.03453 0.03429 0.95242 D28 0.01382 0.00067 0.00000 -0.01906 -0.01902 -0.00520 D29 -3.11647 0.00001 0.00000 -0.01475 -0.01468 -3.13115 D30 -3.13396 0.00109 0.00000 -0.02482 -0.02481 3.12442 D31 0.01893 0.00043 0.00000 -0.02051 -0.02047 -0.00154 D32 3.12556 0.00032 0.00000 -0.00285 -0.00288 3.12269 D33 -0.01734 0.00025 0.00000 -0.00292 -0.00294 -0.02028 D34 -0.00952 -0.00012 0.00000 0.00320 0.00323 -0.00630 D35 3.13076 -0.00019 0.00000 0.00314 0.00316 3.13392 D36 -3.13978 -0.00039 0.00000 0.00694 0.00694 -3.13283 D37 0.01419 -0.00032 0.00000 0.00511 0.00511 0.01930 D38 -0.01025 0.00032 0.00000 0.00242 0.00241 -0.00783 D39 -3.13947 0.00038 0.00000 0.00058 0.00058 -3.13889 D40 -1.75477 -0.00168 0.00000 -0.05276 -0.05276 -1.80753 Item Value Threshold Converged? Maximum Force 0.010837 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.102639 0.001800 NO RMS Displacement 0.027709 0.001200 NO Predicted change in Energy= 6.988145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362927 -1.217019 1.615643 2 6 0 0.222431 0.154974 1.467604 3 6 0 -0.707461 -1.508615 -0.511428 4 6 0 -0.124566 -2.079998 0.617302 5 1 0 0.961330 -1.626084 2.430915 6 1 0 0.098555 -3.140905 0.652073 7 1 0 -0.906074 -2.104300 -1.404506 8 1 0 0.678323 0.838063 2.184029 9 6 0 -1.408410 -0.202039 -0.397449 10 6 0 -0.899420 0.696197 0.672212 11 6 0 -1.418517 1.907001 0.926464 12 6 0 -2.429966 0.099180 -1.210977 13 1 0 -2.981109 1.028296 -1.155331 14 1 0 -2.786992 -0.559275 -1.989913 15 1 0 -2.241892 2.333863 0.374238 16 1 0 -1.046597 2.559931 1.702151 17 16 0 1.570817 0.349781 -0.409174 18 8 0 0.908157 -0.723592 -1.167776 19 8 0 1.613420 1.758784 -0.625163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387090 0.000000 3 C 2.398998 2.747507 0.000000 4 C 1.406792 2.416302 1.392939 0.000000 5 H 1.090912 2.155482 3.384678 2.162035 0.000000 6 H 2.167878 3.397536 2.160502 1.084673 2.490651 7 H 3.393954 3.824507 1.091730 2.167730 4.292591 8 H 2.155434 1.089822 3.833116 3.407981 2.492602 9 C 2.867116 2.503102 1.487098 2.490924 3.955150 10 C 2.478704 1.477877 2.509790 2.882823 3.456648 11 C 3.661694 2.460719 3.773535 4.203100 4.517713 12 C 4.185978 3.770029 2.457925 3.661460 5.266953 13 H 4.888999 4.231448 3.466988 4.578598 5.953967 14 H 4.832665 4.639095 2.722427 4.024758 5.893362 15 H 4.575470 3.466395 4.231255 4.901461 5.492880 16 H 4.032319 2.729334 4.644138 4.853450 4.699531 17 S 2.830856 2.319136 2.941878 3.135570 3.513065 18 O 2.878917 2.861350 1.912400 2.468371 3.710511 19 O 3.929421 2.981063 4.009404 4.393240 4.606752 6 7 8 9 10 6 H 0.000000 7 H 2.512637 0.000000 8 H 4.302930 4.903610 0.000000 9 C 3.465454 2.210227 3.478547 0.000000 10 C 3.964809 3.486486 2.189746 1.486631 0.000000 11 C 5.278082 4.667607 2.668489 2.490161 1.341697 12 C 4.512485 2.686080 4.661917 1.340201 2.499080 13 H 5.489379 3.765770 4.957717 2.135766 2.789916 14 H 4.687353 2.503529 5.602031 2.136363 3.496577 15 H 5.960534 4.964437 3.747054 2.778668 2.138450 16 H 5.908771 5.605900 2.484429 3.488224 2.134465 17 S 3.934297 3.626043 2.785617 3.029923 2.718726 18 O 3.132205 2.292123 3.704886 2.496377 2.944264 19 O 5.285178 4.677461 3.100596 3.609451 3.021033 11 12 13 14 15 11 C 0.000000 12 C 2.976559 0.000000 13 H 2.747306 1.081718 0.000000 14 H 4.057154 1.080635 1.804049 0.000000 15 H 1.079404 2.746286 2.142552 3.775791 0.000000 16 H 1.079968 4.056516 3.775374 5.137097 1.800886 17 S 3.625600 4.088026 4.662313 4.723941 4.368874 18 O 4.088920 3.438297 4.265637 3.789068 4.652810 19 O 3.409129 4.409812 4.682349 5.157477 4.024047 16 17 18 19 16 H 0.000000 17 S 4.024091 0.000000 18 O 4.779023 1.471980 0.000000 19 O 3.624075 1.426098 2.637046 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249598 1.288699 1.576067 2 6 0 -0.280623 -0.092639 1.453753 3 6 0 0.886574 1.402794 -0.533741 4 6 0 0.360453 2.064343 0.573430 5 1 0 -0.806008 1.785227 2.372281 6 1 0 0.272308 3.145355 0.586048 7 1 0 1.174524 1.951650 -1.432471 8 1 0 -0.831646 -0.699200 2.172203 9 6 0 1.415040 0.020851 -0.384010 10 6 0 0.777957 -0.785701 0.690081 11 6 0 1.135640 -2.047108 0.974805 12 6 0 2.404728 -0.421888 -1.171816 13 1 0 2.833239 -1.411710 -1.089685 14 1 0 2.855692 0.171480 -1.954323 15 1 0 1.908282 -2.584570 0.446343 16 1 0 0.670658 -2.633186 1.753674 17 16 0 -1.609308 -0.152049 -0.446104 18 8 0 -0.803239 0.814819 -1.209087 19 8 0 -1.825404 -1.548364 -0.639391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927137 1.1120915 0.9415899 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 349.9326685680 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.002942 -0.006428 0.016911 Ang= 2.10 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) = 0.959958083155E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0003 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 0.001294723 0.000133365 0.001743212 2 6 0.001213859 0.001180843 -0.000171544 3 6 0.000871154 0.000338952 -0.001524559 4 6 -0.000000621 -0.001917386 -0.000722099 5 1 -0.000527948 0.000017123 0.000339832 6 1 -0.000504975 -0.000209672 0.000176164 7 1 -0.000240329 -0.000284202 0.000098198 8 1 -0.000013093 0.000134310 0.000607956 9 6 -0.000962892 -0.000081319 -0.000086305 10 6 -0.001594385 0.000679112 0.000018012 11 6 0.000131669 -0.000289985 0.000048775 12 6 0.000084252 0.000102859 0.000248295 13 1 0.000050501 -0.000024126 -0.000052345 14 1 0.000026996 0.000005757 0.000030731 15 1 -0.000022925 0.000016470 -0.000068330 16 1 -0.000001520 0.000031206 0.000030895 17 16 0.000563717 -0.000447505 0.000866363 18 8 -0.000552875 0.000155511 -0.001091512 19 8 0.000184693 0.000458688 -0.000491741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917386 RMS 0.000644894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547067 RMS 0.000536771 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08315 0.00222 0.01063 0.01199 0.01727 Eigenvalues --- 0.01872 0.01913 0.01958 0.02061 0.02278 Eigenvalues --- 0.02777 0.03551 0.04365 0.04512 0.05642 Eigenvalues --- 0.06130 0.08463 0.08530 0.08626 0.08913 Eigenvalues --- 0.09262 0.10282 0.10519 0.10690 0.10759 Eigenvalues --- 0.12314 0.14179 0.14520 0.15293 0.16256 Eigenvalues --- 0.21183 0.24742 0.25728 0.26367 0.26788 Eigenvalues --- 0.26943 0.27424 0.27529 0.27902 0.28213 Eigenvalues --- 0.31977 0.35553 0.36647 0.39716 0.43798 Eigenvalues --- 0.47469 0.49724 0.66154 0.76106 0.77324 Eigenvalues --- 1.13188 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D2 R6 1 -0.72737 0.31302 -0.18723 0.17715 0.17574 D4 R1 A28 D15 R2 1 0.17184 0.16627 -0.16432 -0.15379 -0.14963 RFO step: Lambda0=2.304099441D-06 Lambda=-8.94279077D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00930707 RMS(Int)= 0.00003992 Iteration 2 RMS(Cart)= 0.00007339 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62122 0.00141 0.00000 0.00075 0.00075 2.62197 R2 2.65845 0.00255 0.00000 0.00474 0.00475 2.66320 R3 2.06152 -0.00004 0.00000 -0.00074 -0.00074 2.06079 R4 2.05947 0.00048 0.00000 0.00106 0.00106 2.06052 R5 2.79278 0.00135 0.00000 0.00237 0.00237 2.79515 R6 2.63227 0.00143 0.00000 0.00027 0.00027 2.63254 R7 2.06307 0.00012 0.00000 0.00003 0.00003 2.06310 R8 2.81021 0.00082 0.00000 0.00072 0.00072 2.81093 R9 3.61391 0.00048 0.00000 0.01062 0.01062 3.62453 R10 2.04974 0.00011 0.00000 -0.00026 -0.00026 2.04947 R11 2.80933 0.00060 0.00000 0.00062 0.00062 2.80994 R12 2.53261 -0.00024 0.00000 -0.00035 -0.00035 2.53226 R13 2.53544 -0.00026 0.00000 -0.00043 -0.00043 2.53501 R14 2.03978 0.00006 0.00000 0.00034 0.00034 2.04011 R15 2.04084 0.00004 0.00000 0.00013 0.00013 2.04097 R16 2.04415 -0.00005 0.00000 -0.00025 -0.00025 2.04390 R17 2.04210 -0.00003 0.00000 -0.00001 -0.00001 2.04210 R18 2.78164 0.00054 0.00000 -0.00106 -0.00106 2.78058 R19 2.69493 0.00053 0.00000 0.00037 0.00037 2.69530 A1 2.08969 -0.00006 0.00000 -0.00023 -0.00023 2.08946 A2 2.10159 0.00002 0.00000 0.00141 0.00140 2.10298 A3 2.08335 0.00011 0.00000 -0.00016 -0.00018 2.08318 A4 2.10300 0.00007 0.00000 -0.00080 -0.00080 2.10221 A5 2.09043 -0.00057 0.00000 -0.00114 -0.00115 2.08928 A6 2.02840 0.00031 0.00000 0.00099 0.00099 2.02939 A7 2.11202 0.00017 0.00000 -0.00083 -0.00084 2.11119 A8 2.08925 -0.00059 0.00000 -0.00121 -0.00121 2.08804 A9 1.66390 0.00052 0.00000 0.00467 0.00467 1.66857 A10 2.04468 0.00021 0.00000 0.00103 0.00103 2.04571 A11 1.66786 -0.00059 0.00000 -0.00050 -0.00050 1.66736 A12 1.63469 0.00077 0.00000 -0.00081 -0.00081 1.63388 A13 2.05831 0.00001 0.00000 0.00053 0.00052 2.05882 A14 2.10130 0.00014 0.00000 0.00117 0.00115 2.10245 A15 2.10978 -0.00008 0.00000 0.00009 0.00006 2.10985 A16 2.00935 0.00057 0.00000 0.00042 0.00041 2.00976 A17 2.10625 -0.00012 0.00000 0.00058 0.00058 2.10683 A18 2.16752 -0.00045 0.00000 -0.00101 -0.00100 2.16652 A19 2.01072 0.00033 0.00000 0.00107 0.00106 2.01178 A20 2.12021 -0.00018 0.00000 -0.00130 -0.00129 2.11892 A21 2.15214 -0.00014 0.00000 0.00025 0.00026 2.15240 A22 2.15923 -0.00005 0.00000 -0.00032 -0.00032 2.15891 A23 2.15133 0.00004 0.00000 0.00051 0.00051 2.15184 A24 1.97258 0.00001 0.00000 -0.00019 -0.00019 1.97239 A25 2.15339 0.00004 0.00000 0.00056 0.00056 2.15394 A26 2.15607 -0.00004 0.00000 -0.00043 -0.00043 2.15564 A27 1.97372 0.00000 0.00000 -0.00012 -0.00012 1.97360 A28 2.28611 -0.00066 0.00000 -0.00450 -0.00450 2.28161 A29 2.09760 0.00157 0.00000 -0.00174 -0.00174 2.09586 D1 -3.03887 -0.00040 0.00000 0.00009 0.00009 -3.03879 D2 0.48566 0.00010 0.00000 0.00273 0.00273 0.48838 D3 -0.03832 0.00012 0.00000 0.00848 0.00848 -0.02984 D4 -2.79698 0.00062 0.00000 0.01112 0.01112 -2.78585 D5 0.02774 0.00011 0.00000 -0.00628 -0.00628 0.02146 D6 2.99319 0.00056 0.00000 0.00505 0.00505 2.99825 D7 -2.97430 -0.00040 0.00000 -0.01471 -0.01471 -2.98900 D8 -0.00884 0.00005 0.00000 -0.00338 -0.00338 -0.01221 D9 -0.47716 -0.00026 0.00000 0.00503 0.00503 -0.47213 D10 2.64910 -0.00030 0.00000 0.00686 0.00686 2.65596 D11 3.03151 0.00026 0.00000 0.00792 0.00792 3.03943 D12 -0.12541 0.00022 0.00000 0.00974 0.00974 -0.11566 D13 2.90965 0.00049 0.00000 0.00548 0.00548 2.91513 D14 -0.05491 0.00002 0.00000 -0.00602 -0.00602 -0.06093 D15 -0.52990 -0.00027 0.00000 0.00172 0.00172 -0.52818 D16 2.78872 -0.00075 0.00000 -0.00978 -0.00978 2.77895 D17 1.16834 0.00083 0.00000 0.00331 0.00331 1.17165 D18 -1.79622 0.00036 0.00000 -0.00818 -0.00818 -1.80440 D19 0.50325 0.00034 0.00000 0.00621 0.00621 0.50946 D20 -2.62682 0.00044 0.00000 0.00701 0.00701 -2.61982 D21 -2.92503 -0.00040 0.00000 0.00230 0.00230 -2.92274 D22 0.22808 -0.00029 0.00000 0.00309 0.00309 0.23117 D23 -1.21180 -0.00063 0.00000 0.00144 0.00144 -1.21036 D24 1.94131 -0.00053 0.00000 0.00224 0.00224 1.94355 D25 -1.14740 0.00039 0.00000 0.01598 0.01598 -1.13141 D26 3.00761 0.00022 0.00000 0.01611 0.01611 3.02372 D27 0.95242 -0.00003 0.00000 0.01524 0.01524 0.96766 D28 -0.00520 -0.00003 0.00000 -0.00897 -0.00897 -0.01417 D29 -3.13115 0.00001 0.00000 -0.01082 -0.01082 3.14121 D30 3.12442 -0.00013 0.00000 -0.00978 -0.00979 3.11463 D31 -0.00154 -0.00009 0.00000 -0.01163 -0.01163 -0.01317 D32 3.12269 0.00000 0.00000 -0.00031 -0.00031 3.12237 D33 -0.02028 -0.00005 0.00000 -0.00095 -0.00095 -0.02124 D34 -0.00630 0.00010 0.00000 0.00055 0.00055 -0.00575 D35 3.13392 0.00005 0.00000 -0.00009 -0.00009 3.13383 D36 -3.13283 -0.00001 0.00000 -0.00080 -0.00080 -3.13363 D37 0.01930 0.00001 0.00000 -0.00095 -0.00095 0.01835 D38 -0.00783 -0.00005 0.00000 0.00119 0.00119 -0.00665 D39 -3.13889 -0.00003 0.00000 0.00103 0.00103 -3.13786 D40 -1.80753 -0.00077 0.00000 -0.02483 -0.02483 -1.83236 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.043545 0.001800 NO RMS Displacement 0.009327 0.001200 NO Predicted change in Energy=-4.369722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361475 -1.217203 1.616893 2 6 0 0.220532 0.155328 1.470542 3 6 0 -0.704219 -1.507582 -0.515687 4 6 0 -0.120350 -2.080052 0.612165 5 1 0 0.948530 -1.628679 2.438654 6 1 0 0.098833 -3.141620 0.647507 7 1 0 -0.902084 -2.102912 -1.409183 8 1 0 0.672222 0.837175 2.191648 9 6 0 -1.410491 -0.203877 -0.396848 10 6 0 -0.900651 0.695982 0.671498 11 6 0 -1.416108 1.908970 0.921518 12 6 0 -2.437724 0.094074 -1.204100 13 1 0 -2.992751 1.020477 -1.144540 14 1 0 -2.795637 -0.564898 -1.982187 15 1 0 -2.237881 2.336434 0.367027 16 1 0 -1.043217 2.563533 1.695457 17 16 0 1.578191 0.350476 -0.408573 18 8 0 0.909824 -0.710767 -1.178068 19 8 0 1.636463 1.759382 -0.622810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387488 0.000000 3 C 2.401649 2.750552 0.000000 4 C 1.409305 2.418663 1.393081 0.000000 5 H 1.090522 2.156363 3.387384 2.163863 0.000000 6 H 2.170730 3.400303 2.160554 1.084535 2.493828 7 H 3.396791 3.827888 1.091744 2.167367 4.295988 8 H 2.155777 1.090382 3.836944 3.410740 2.493551 9 C 2.867376 2.505277 1.487478 2.490503 3.954126 10 C 2.479316 1.479131 2.510714 2.884225 3.456350 11 C 3.662827 2.460748 3.774278 4.205590 4.517541 12 C 4.184848 3.771444 2.458506 3.660036 5.263483 13 H 4.887080 4.232296 3.467552 4.577115 5.949034 14 H 4.831793 4.640834 2.722739 4.022874 5.890183 15 H 4.576806 3.466810 4.231757 4.904017 5.492448 16 H 4.034017 2.728938 4.645218 4.856756 4.700430 17 S 2.835582 2.326455 2.945038 3.135987 3.524235 18 O 2.892917 2.870606 1.918019 2.478131 3.731587 19 O 3.937248 2.993322 4.020363 4.399183 4.617875 6 7 8 9 10 6 H 0.000000 7 H 2.512115 0.000000 8 H 4.306269 4.908007 0.000000 9 C 3.463968 2.211252 3.481637 0.000000 10 C 3.965694 3.487555 2.191967 1.486959 0.000000 11 C 5.280018 4.668146 2.668913 2.490430 1.341472 12 C 4.509133 2.688307 4.664233 1.340014 2.498551 13 H 5.485652 3.767822 4.959414 2.135798 2.789297 14 H 4.683240 2.505866 5.604708 2.135946 3.496117 15 H 5.962213 4.964582 3.747762 2.778715 2.138217 16 H 5.911958 5.606640 2.483797 3.488722 2.134611 17 S 3.936819 3.629338 2.796213 3.039682 2.725910 18 O 3.146344 2.296627 3.715854 2.500221 2.945787 19 O 5.291298 4.688275 3.114708 3.631718 3.040231 11 12 13 14 15 11 C 0.000000 12 C 2.975870 0.000000 13 H 2.746602 1.081585 0.000000 14 H 4.056431 1.080632 1.803862 0.000000 15 H 1.079582 2.745279 2.141591 3.774603 0.000000 16 H 1.080037 4.055897 3.774558 5.136450 1.800978 17 S 3.628205 4.101972 4.678040 4.737567 4.371269 18 O 4.084268 3.443040 4.269476 3.794513 4.645515 19 O 3.424254 4.439612 4.716759 5.185914 4.040212 16 17 18 19 16 H 0.000000 17 S 4.024467 0.000000 18 O 4.774155 1.471419 0.000000 19 O 3.633415 1.426292 2.633999 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223076 1.289634 1.581109 2 6 0 -0.272451 -0.091516 1.458193 3 6 0 0.903192 1.391771 -0.537618 4 6 0 0.388539 2.059457 0.571436 5 1 0 -0.758893 1.792999 2.386567 6 1 0 0.318758 3.141636 0.586837 7 1 0 1.194809 1.938107 -1.436718 8 1 0 -0.824959 -0.691272 2.182044 9 6 0 1.419355 0.004869 -0.387048 10 6 0 0.773934 -0.796593 0.686328 11 6 0 1.111900 -2.064866 0.963475 12 6 0 2.406611 -0.446986 -1.172407 13 1 0 2.826383 -1.440328 -1.089408 14 1 0 2.863901 0.142150 -1.954436 15 1 0 1.874061 -2.611990 0.429375 16 1 0 0.640453 -2.647628 1.741039 17 16 0 -1.616914 -0.129018 -0.440070 18 8 0 -0.796359 0.815446 -1.214506 19 8 0 -1.867631 -1.519698 -0.633617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940964 1.1051546 0.9376793 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 349.6428522571 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000486 -0.001757 0.006812 Ang= -0.81 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) = 0.954337292637E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0003 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 0.000319833 0.000579201 0.000366679 2 6 0.000240386 -0.000204192 -0.000043872 3 6 0.000391869 -0.000182397 -0.000053532 4 6 -0.000402269 -0.000303062 -0.000603206 5 1 -0.000119871 0.000049072 0.000081845 6 1 -0.000118609 -0.000017731 0.000136011 7 1 -0.000105857 -0.000053543 0.000057650 8 1 -0.000091632 -0.000018759 0.000095835 9 6 -0.000105597 -0.000113535 0.000143815 10 6 -0.000220284 0.000155884 0.000029544 11 6 -0.000031635 -0.000067771 0.000055029 12 6 0.000019497 0.000003545 0.000023254 13 1 0.000004157 -0.000005491 -0.000000880 14 1 0.000007739 0.000004428 0.000001870 15 1 -0.000000838 0.000000087 -0.000007527 16 1 -0.000004671 -0.000000388 0.000004738 17 16 0.000170417 -0.000171066 0.000118470 18 8 -0.000030970 0.000266905 -0.000313385 19 8 0.000078335 0.000078813 -0.000092337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603206 RMS 0.000185641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695712 RMS 0.000151056 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08565 0.00401 0.01113 0.01228 0.01656 Eigenvalues --- 0.01734 0.01912 0.01959 0.02034 0.02162 Eigenvalues --- 0.02732 0.03497 0.04362 0.04510 0.05613 Eigenvalues --- 0.06124 0.08384 0.08517 0.08591 0.08918 Eigenvalues --- 0.09266 0.10286 0.10529 0.10690 0.10759 Eigenvalues --- 0.12308 0.14180 0.14519 0.15299 0.16249 Eigenvalues --- 0.21171 0.24721 0.25725 0.26366 0.26788 Eigenvalues --- 0.26943 0.27416 0.27520 0.27902 0.28204 Eigenvalues --- 0.31947 0.35515 0.36648 0.39709 0.43757 Eigenvalues --- 0.47448 0.49721 0.65897 0.76105 0.77324 Eigenvalues --- 1.12878 Eigenvectors required to have negative eigenvalues: R9 R18 D9 R6 D2 1 -0.73291 0.31373 -0.18684 0.17941 0.17253 R1 A28 D4 R2 D15 1 0.17087 -0.16062 0.15882 -0.15709 -0.14966 RFO step: Lambda0=1.260353212D-06 Lambda=-1.58855889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448586 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62197 -0.00022 0.00000 -0.00081 -0.00080 2.62117 R2 2.66320 0.00070 0.00000 0.00135 0.00135 2.66455 R3 2.06079 -0.00002 0.00000 -0.00017 -0.00017 2.06062 R4 2.06052 0.00001 0.00000 0.00014 0.00014 2.06067 R5 2.79515 0.00010 0.00000 0.00050 0.00050 2.79565 R6 2.63254 -0.00012 0.00000 -0.00064 -0.00064 2.63191 R7 2.06310 0.00000 0.00000 0.00001 0.00001 2.06310 R8 2.81093 0.00008 0.00000 0.00047 0.00047 2.81140 R9 3.62453 0.00036 0.00000 -0.00069 -0.00069 3.62385 R10 2.04947 0.00000 0.00000 -0.00019 -0.00019 2.04928 R11 2.80994 0.00005 0.00000 -0.00002 -0.00002 2.80993 R12 2.53226 -0.00004 0.00000 -0.00009 -0.00009 2.53217 R13 2.53501 -0.00004 0.00000 -0.00015 -0.00015 2.53487 R14 2.04011 0.00000 0.00000 0.00005 0.00005 2.04016 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04098 R16 2.04390 -0.00001 0.00000 -0.00005 -0.00005 2.04385 R17 2.04210 -0.00001 0.00000 -0.00002 -0.00002 2.04208 R18 2.78058 0.00006 0.00000 0.00052 0.00052 2.78110 R19 2.69530 0.00009 0.00000 0.00005 0.00005 2.69535 A1 2.08946 0.00006 0.00000 0.00006 0.00006 2.08952 A2 2.10298 -0.00007 0.00000 0.00012 0.00011 2.10310 A3 2.08318 0.00003 0.00000 0.00028 0.00028 2.08345 A4 2.10221 0.00003 0.00000 -0.00014 -0.00014 2.10206 A5 2.08928 -0.00013 0.00000 -0.00080 -0.00080 2.08847 A6 2.02939 0.00004 0.00000 -0.00054 -0.00054 2.02885 A7 2.11119 0.00013 0.00000 0.00037 0.00036 2.11155 A8 2.08804 -0.00025 0.00000 -0.00178 -0.00179 2.08626 A9 1.66857 0.00018 0.00000 0.00433 0.00433 1.67290 A10 2.04571 0.00005 0.00000 -0.00004 -0.00005 2.04567 A11 1.66736 -0.00019 0.00000 0.00070 0.00070 1.66806 A12 1.63388 0.00025 0.00000 -0.00020 -0.00020 1.63368 A13 2.05882 0.00000 0.00000 -0.00021 -0.00021 2.05861 A14 2.10245 -0.00005 0.00000 -0.00076 -0.00077 2.10168 A15 2.10985 0.00006 0.00000 0.00155 0.00154 2.11139 A16 2.00976 0.00022 0.00000 0.00026 0.00025 2.01001 A17 2.10683 -0.00010 0.00000 -0.00017 -0.00016 2.10667 A18 2.16652 -0.00012 0.00000 -0.00010 -0.00010 2.16642 A19 2.01178 0.00000 0.00000 -0.00031 -0.00032 2.01146 A20 2.11892 0.00000 0.00000 0.00003 0.00003 2.11896 A21 2.15240 0.00000 0.00000 0.00026 0.00026 2.15266 A22 2.15891 -0.00001 0.00000 -0.00009 -0.00009 2.15882 A23 2.15184 0.00001 0.00000 0.00012 0.00012 2.15196 A24 1.97239 0.00000 0.00000 -0.00003 -0.00003 1.97237 A25 2.15394 0.00000 0.00000 0.00008 0.00008 2.15402 A26 2.15564 0.00000 0.00000 -0.00003 -0.00003 2.15561 A27 1.97360 0.00000 0.00000 -0.00005 -0.00005 1.97355 A28 2.28161 -0.00006 0.00000 -0.00099 -0.00099 2.28063 A29 2.09586 0.00062 0.00000 -0.00020 -0.00020 2.09566 D1 -3.03879 -0.00015 0.00000 -0.00222 -0.00222 -3.04101 D2 0.48838 0.00003 0.00000 0.00229 0.00229 0.49068 D3 -0.02984 0.00003 0.00000 0.00175 0.00175 -0.02809 D4 -2.78585 0.00021 0.00000 0.00627 0.00627 -2.77958 D5 0.02146 0.00010 0.00000 -0.00010 -0.00010 0.02136 D6 2.99825 0.00021 0.00000 0.00394 0.00394 3.00218 D7 -2.98900 -0.00006 0.00000 -0.00402 -0.00402 -2.99302 D8 -0.01221 0.00005 0.00000 0.00002 0.00002 -0.01220 D9 -0.47213 -0.00008 0.00000 -0.00033 -0.00033 -0.47246 D10 2.65596 -0.00013 0.00000 -0.00197 -0.00197 2.65399 D11 3.03943 0.00009 0.00000 0.00391 0.00391 3.04334 D12 -0.11566 0.00004 0.00000 0.00227 0.00227 -0.11339 D13 2.91513 0.00015 0.00000 0.00201 0.00201 2.91715 D14 -0.06093 0.00005 0.00000 -0.00181 -0.00181 -0.06274 D15 -0.52818 -0.00012 0.00000 -0.00360 -0.00360 -0.53178 D16 2.77895 -0.00022 0.00000 -0.00743 -0.00743 2.77152 D17 1.17165 0.00024 0.00000 -0.00160 -0.00160 1.17005 D18 -1.80440 0.00014 0.00000 -0.00543 -0.00543 -1.80983 D19 0.50946 0.00010 0.00000 0.00537 0.00536 0.51482 D20 -2.61982 0.00015 0.00000 0.00632 0.00632 -2.61350 D21 -2.92274 -0.00014 0.00000 0.00005 0.00005 -2.92269 D22 0.23117 -0.00010 0.00000 0.00100 0.00100 0.23217 D23 -1.21036 -0.00021 0.00000 0.00072 0.00072 -1.20963 D24 1.94355 -0.00017 0.00000 0.00168 0.00168 1.94523 D25 -1.13141 0.00024 0.00000 0.00952 0.00952 -1.12189 D26 3.02372 0.00010 0.00000 0.00826 0.00826 3.03198 D27 0.96766 0.00004 0.00000 0.00825 0.00825 0.97591 D28 -0.01417 -0.00001 0.00000 -0.00329 -0.00329 -0.01746 D29 3.14121 0.00004 0.00000 -0.00161 -0.00161 3.13960 D30 3.11463 -0.00005 0.00000 -0.00428 -0.00428 3.11035 D31 -0.01317 0.00000 0.00000 -0.00260 -0.00260 -0.01578 D32 3.12237 -0.00002 0.00000 -0.00107 -0.00107 3.12131 D33 -0.02124 -0.00003 0.00000 -0.00118 -0.00118 -0.02242 D34 -0.00575 0.00002 0.00000 -0.00003 -0.00003 -0.00578 D35 3.13383 0.00002 0.00000 -0.00014 -0.00014 3.13369 D36 -3.13363 0.00002 0.00000 0.00099 0.00099 -3.13264 D37 0.01835 0.00002 0.00000 0.00106 0.00106 0.01941 D38 -0.00665 -0.00003 0.00000 -0.00079 -0.00079 -0.00744 D39 -3.13786 -0.00003 0.00000 -0.00072 -0.00072 -3.13858 D40 -1.83236 -0.00022 0.00000 -0.01234 -0.01234 -1.84470 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.026414 0.001800 NO RMS Displacement 0.004493 0.001200 NO Predicted change in Energy=-7.318325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360850 -1.216099 1.616048 2 6 0 0.221404 0.156105 1.469237 3 6 0 -0.701387 -1.506401 -0.518463 4 6 0 -0.120123 -2.079219 0.610142 5 1 0 0.942923 -1.628096 2.440969 6 1 0 0.095437 -3.141309 0.648780 7 1 0 -0.900068 -2.101686 -1.411813 8 1 0 0.670718 0.837563 2.192307 9 6 0 -1.410275 -0.204041 -0.397350 10 6 0 -0.900123 0.696662 0.670121 11 6 0 -1.416385 1.909102 0.920723 12 6 0 -2.440658 0.091439 -1.201411 13 1 0 -2.998284 1.016103 -1.139650 14 1 0 -2.798761 -0.568001 -1.979001 15 1 0 -2.238891 2.335939 0.366789 16 1 0 -1.043578 2.563917 1.694492 17 16 0 1.582307 0.349472 -0.408143 18 8 0 0.909408 -0.705520 -1.182794 19 8 0 1.650441 1.758312 -0.620065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387062 0.000000 3 C 2.401824 2.750713 0.000000 4 C 1.410021 2.418958 1.392744 0.000000 5 H 1.090433 2.155974 3.387743 2.164603 0.000000 6 H 2.170826 3.400288 2.161091 1.084434 2.493990 7 H 3.397370 3.828286 1.091748 2.167284 4.297072 8 H 2.155370 1.090458 3.837332 3.411201 2.493070 9 C 2.866167 2.505240 1.487727 2.489141 3.952407 10 C 2.478605 1.479395 2.511118 2.884009 3.455027 11 C 3.661819 2.460939 3.774671 4.205170 4.515445 12 C 4.182843 3.771355 2.458571 3.657644 5.260451 13 H 4.884709 4.232290 3.467656 4.574560 5.945227 14 H 4.829860 4.640697 2.722635 4.020266 5.887285 15 H 4.575617 3.467004 4.232159 4.903266 5.489966 16 H 4.033248 2.729190 4.645616 4.856675 4.698551 17 S 2.835545 2.326801 2.944774 3.135875 3.526617 18 O 2.897433 2.872110 1.917657 2.482257 3.739508 19 O 3.938320 2.995730 4.024893 4.401698 4.619336 6 7 8 9 10 6 H 0.000000 7 H 2.513542 0.000000 8 H 4.306373 4.908792 0.000000 9 C 3.462529 2.211448 3.481637 0.000000 10 C 3.965050 3.487865 2.191904 1.486949 0.000000 11 C 5.278846 4.668376 2.668543 2.490528 1.341395 12 C 4.506179 2.688398 4.664192 1.339967 2.498435 13 H 5.482124 3.767917 4.959374 2.135775 2.789193 14 H 4.680121 2.505779 5.604704 2.135879 3.496004 15 H 5.960609 4.964715 3.747462 2.778851 2.138116 16 H 5.911047 5.606922 2.483331 3.488820 2.134609 17 S 3.938709 3.630112 2.798494 3.043360 2.728672 18 O 3.154407 2.296940 3.718788 2.499867 2.945133 19 O 5.294742 4.693777 3.117222 3.642583 3.049107 11 12 13 14 15 11 C 0.000000 12 C 2.975985 0.000000 13 H 2.746815 1.081557 0.000000 14 H 4.056526 1.080622 1.803803 0.000000 15 H 1.079606 2.745495 2.141963 3.774792 0.000000 16 H 1.080040 4.056012 3.774780 5.136548 1.800984 17 S 3.631870 4.108540 4.686290 4.743744 4.375857 18 O 4.082933 3.443608 4.270352 3.795178 4.643648 19 O 3.435431 4.455729 4.736189 5.201330 4.053940 16 17 18 19 16 H 0.000000 17 S 4.027420 0.000000 18 O 4.773065 1.471694 0.000000 19 O 3.641966 1.426318 2.633678 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212519 1.285025 1.584717 2 6 0 -0.270139 -0.094986 1.457474 3 6 0 0.908110 1.388128 -0.537150 4 6 0 0.400721 2.055123 0.575240 5 1 0 -0.739907 1.788527 2.395514 6 1 0 0.339795 3.137622 0.597135 7 1 0 1.202007 1.935439 -1.434918 8 1 0 -0.822227 -0.694047 2.182334 9 6 0 1.420523 -0.000677 -0.388873 10 6 0 0.772199 -0.802861 0.682198 11 6 0 1.105267 -2.073093 0.955907 12 6 0 2.408015 -0.453018 -1.173575 13 1 0 2.825890 -1.447224 -1.091710 14 1 0 2.867389 0.136564 -1.954032 15 1 0 1.864904 -2.621845 0.419837 16 1 0 0.632060 -2.656041 1.732265 17 16 0 -1.620172 -0.118375 -0.437485 18 8 0 -0.792411 0.817402 -1.215314 19 8 0 -1.887618 -1.505759 -0.632473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958840 1.1019294 0.9360486 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 349.5566945429 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001233 -0.000810 0.002664 Ang= -0.35 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) = 0.953597093923E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0003 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 0.000006376 -0.000102902 0.000089693 2 6 -0.000028086 0.000164754 -0.000037624 3 6 -0.000043289 -0.000017773 -0.000113810 4 6 -0.000009009 -0.000052546 0.000074976 5 1 0.000033212 0.000000865 -0.000014561 6 1 -0.000002597 -0.000004058 -0.000009150 7 1 0.000001703 -0.000002609 0.000013312 8 1 0.000012507 -0.000001936 -0.000015006 9 6 0.000014215 -0.000026100 0.000011560 10 6 -0.000011388 0.000010113 0.000004817 11 6 -0.000013082 -0.000005244 0.000017384 12 6 0.000017308 0.000011945 -0.000018948 13 1 -0.000001191 -0.000000156 0.000002596 14 1 0.000000029 0.000000471 -0.000000940 15 1 0.000001221 0.000000248 -0.000000356 16 1 -0.000000663 -0.000001451 0.000000199 17 16 -0.000007229 -0.000113890 -0.000089490 18 8 0.000033776 0.000150538 0.000058902 19 8 -0.000003813 -0.000010268 0.000026447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164754 RMS 0.000046892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149266 RMS 0.000030089 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08406 0.00461 0.01079 0.01203 0.01496 Eigenvalues --- 0.01727 0.01912 0.01960 0.02050 0.02138 Eigenvalues --- 0.02719 0.03504 0.04352 0.04504 0.05482 Eigenvalues --- 0.06145 0.08425 0.08519 0.08600 0.08922 Eigenvalues --- 0.09272 0.10298 0.10533 0.10691 0.10759 Eigenvalues --- 0.12319 0.14182 0.14517 0.15290 0.16250 Eigenvalues --- 0.21178 0.24696 0.25721 0.26365 0.26788 Eigenvalues --- 0.26943 0.27411 0.27524 0.27902 0.28205 Eigenvalues --- 0.31920 0.35552 0.36646 0.39707 0.43789 Eigenvalues --- 0.47450 0.49729 0.65821 0.76105 0.77324 Eigenvalues --- 1.12827 Eigenvectors required to have negative eigenvalues: R9 R18 D9 R6 D2 1 -0.73296 0.31369 -0.19048 0.17726 0.17222 R1 A28 D4 R2 D15 1 0.16774 -0.16128 0.15663 -0.15316 -0.15125 RFO step: Lambda0=1.348143184D-08 Lambda=-6.53126664D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132373 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62117 0.00015 0.00000 0.00043 0.00043 2.62160 R2 2.66455 0.00006 0.00000 -0.00007 -0.00007 2.66448 R3 2.06062 0.00001 0.00000 -0.00002 -0.00002 2.06060 R4 2.06067 -0.00001 0.00000 -0.00003 -0.00003 2.06064 R5 2.79565 -0.00002 0.00000 0.00005 0.00005 2.79570 R6 2.63191 0.00010 0.00000 0.00029 0.00029 2.63220 R7 2.06310 -0.00001 0.00000 -0.00009 -0.00009 2.06302 R8 2.81140 0.00000 0.00000 -0.00010 -0.00010 2.81130 R9 3.62385 0.00003 0.00000 0.00010 0.00010 3.62395 R10 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R11 2.80993 0.00001 0.00000 0.00004 0.00004 2.80996 R12 2.53217 0.00000 0.00000 0.00002 0.00002 2.53219 R13 2.53487 0.00000 0.00000 -0.00002 -0.00002 2.53485 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78110 -0.00013 0.00000 -0.00043 -0.00043 2.78067 R19 2.69535 -0.00001 0.00000 -0.00003 -0.00003 2.69532 A1 2.08952 -0.00001 0.00000 -0.00017 -0.00017 2.08936 A2 2.10310 0.00001 0.00000 -0.00002 -0.00002 2.10308 A3 2.08345 0.00001 0.00000 0.00012 0.00012 2.08357 A4 2.10206 0.00000 0.00000 -0.00004 -0.00004 2.10202 A5 2.08847 0.00000 0.00000 -0.00025 -0.00025 2.08822 A6 2.02885 0.00001 0.00000 0.00009 0.00009 2.02894 A7 2.11155 0.00002 0.00000 -0.00011 -0.00011 2.11143 A8 2.08626 -0.00001 0.00000 -0.00004 -0.00004 2.08622 A9 1.67290 -0.00001 0.00000 0.00031 0.00031 1.67321 A10 2.04567 -0.00001 0.00000 0.00021 0.00021 2.04587 A11 1.66806 0.00000 0.00000 0.00013 0.00013 1.66819 A12 1.63368 0.00001 0.00000 -0.00064 -0.00064 1.63304 A13 2.05861 -0.00002 0.00000 0.00009 0.00009 2.05870 A14 2.10168 0.00002 0.00000 0.00015 0.00015 2.10183 A15 2.11139 0.00000 0.00000 -0.00022 -0.00022 2.11117 A16 2.01001 0.00004 0.00000 0.00012 0.00012 2.01013 A17 2.10667 -0.00002 0.00000 0.00005 0.00005 2.10672 A18 2.16642 -0.00003 0.00000 -0.00016 -0.00016 2.16627 A19 2.01146 0.00000 0.00000 -0.00007 -0.00007 2.01140 A20 2.11896 0.00000 0.00000 -0.00001 -0.00001 2.11894 A21 2.15266 0.00001 0.00000 0.00008 0.00008 2.15274 A22 2.15882 0.00000 0.00000 0.00002 0.00002 2.15883 A23 2.15196 0.00000 0.00000 -0.00003 -0.00003 2.15194 A24 1.97237 0.00000 0.00000 0.00001 0.00001 1.97237 A25 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15401 A26 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A27 1.97355 0.00000 0.00000 0.00001 0.00001 1.97356 A28 2.28063 0.00005 0.00000 0.00053 0.00053 2.28116 A29 2.09566 0.00004 0.00000 0.00027 0.00027 2.09593 D1 -3.04101 0.00000 0.00000 0.00010 0.00010 -3.04091 D2 0.49068 0.00000 0.00000 0.00066 0.00066 0.49134 D3 -0.02809 -0.00001 0.00000 -0.00044 -0.00044 -0.02853 D4 -2.77958 -0.00001 0.00000 0.00012 0.00012 -2.77947 D5 0.02136 0.00002 0.00000 0.00018 0.00018 0.02154 D6 3.00218 0.00001 0.00000 0.00028 0.00028 3.00246 D7 -2.99302 0.00003 0.00000 0.00073 0.00073 -2.99229 D8 -0.01220 0.00002 0.00000 0.00082 0.00082 -0.01137 D9 -0.47246 -0.00002 0.00000 -0.00161 -0.00161 -0.47408 D10 2.65399 -0.00001 0.00000 -0.00187 -0.00187 2.65212 D11 3.04334 -0.00002 0.00000 -0.00105 -0.00105 3.04229 D12 -0.11339 -0.00002 0.00000 -0.00130 -0.00130 -0.11469 D13 2.91715 0.00000 0.00000 -0.00033 -0.00033 2.91682 D14 -0.06274 0.00001 0.00000 -0.00046 -0.00046 -0.06320 D15 -0.53178 0.00000 0.00000 -0.00008 -0.00008 -0.53186 D16 2.77152 0.00001 0.00000 -0.00021 -0.00021 2.77131 D17 1.17005 0.00000 0.00000 -0.00065 -0.00065 1.16940 D18 -1.80983 0.00001 0.00000 -0.00078 -0.00078 -1.81062 D19 0.51482 0.00000 0.00000 -0.00088 -0.00088 0.51395 D20 -2.61350 0.00000 0.00000 -0.00152 -0.00152 -2.61502 D21 -2.92269 0.00000 0.00000 -0.00069 -0.00069 -2.92338 D22 0.23217 0.00000 0.00000 -0.00133 -0.00133 0.23084 D23 -1.20963 0.00001 0.00000 -0.00086 -0.00086 -1.21049 D24 1.94523 0.00000 0.00000 -0.00150 -0.00150 1.94373 D25 -1.12189 0.00007 0.00000 0.00115 0.00115 -1.12074 D26 3.03198 0.00005 0.00000 0.00119 0.00119 3.03317 D27 0.97591 0.00006 0.00000 0.00106 0.00106 0.97697 D28 -0.01746 0.00002 0.00000 0.00162 0.00162 -0.01585 D29 3.13960 0.00001 0.00000 0.00187 0.00187 3.14147 D30 3.11035 0.00003 0.00000 0.00228 0.00228 3.11263 D31 -0.01578 0.00002 0.00000 0.00254 0.00254 -0.01323 D32 3.12131 0.00000 0.00000 0.00037 0.00037 3.12168 D33 -0.02242 0.00000 0.00000 0.00043 0.00043 -0.02198 D34 -0.00578 -0.00001 0.00000 -0.00034 -0.00034 -0.00611 D35 3.13369 0.00000 0.00000 -0.00027 -0.00027 3.13341 D36 -3.13264 -0.00001 0.00000 0.00026 0.00026 -3.13238 D37 0.01941 -0.00001 0.00000 0.00020 0.00020 0.01961 D38 -0.00744 0.00000 0.00000 -0.00002 -0.00002 -0.00745 D39 -3.13858 0.00000 0.00000 -0.00007 -0.00007 -3.13865 D40 -1.84470 0.00003 0.00000 -0.00088 -0.00088 -1.84559 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003815 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-3.198206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361291 -1.215749 1.616090 2 6 0 0.222047 0.156626 1.468520 3 6 0 -0.701898 -1.506692 -0.518043 4 6 0 -0.120388 -2.079146 0.610810 5 1 0 0.944070 -1.627356 2.440690 6 1 0 0.094582 -3.141342 0.649808 7 1 0 -0.900788 -2.102422 -1.410994 8 1 0 0.671928 0.838369 2.190947 9 6 0 -1.410297 -0.204085 -0.397358 10 6 0 -0.900355 0.696644 0.670219 11 6 0 -1.417618 1.908440 0.921814 12 6 0 -2.439768 0.092088 -1.202352 13 1 0 -2.996792 1.017154 -1.141112 14 1 0 -2.797684 -0.567152 -1.980198 15 1 0 -2.240909 2.334788 0.368676 16 1 0 -1.044934 2.563166 1.695716 17 16 0 1.582279 0.348792 -0.408914 18 8 0 0.908467 -0.705534 -1.183242 19 8 0 1.651723 1.757653 -0.620164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387292 0.000000 3 C 2.401988 2.750770 0.000000 4 C 1.409985 2.419009 1.392899 0.000000 5 H 1.090420 2.156160 3.387901 2.164635 0.000000 6 H 2.170885 3.400460 2.161096 1.084432 2.494201 7 H 3.397392 3.828271 1.091701 2.167316 4.297052 8 H 2.155541 1.090444 3.837361 3.411230 2.493237 9 C 2.866350 2.505227 1.487676 2.489201 3.952627 10 C 2.478643 1.479422 2.511184 2.883902 3.455061 11 C 3.661570 2.460944 3.774728 4.204803 4.515131 12 C 4.183299 3.771337 2.458571 3.658051 5.261046 13 H 4.885155 4.232211 3.467644 4.574932 5.945850 14 H 4.830434 4.640721 2.722674 4.020867 5.888039 15 H 4.575347 3.467016 4.232233 4.902861 5.489619 16 H 4.032866 2.729156 4.645659 4.856219 4.698042 17 S 2.835356 2.326353 2.944859 3.135888 3.526005 18 O 2.897582 2.871643 1.917712 2.482735 3.739506 19 O 3.937914 2.994973 4.025657 4.401898 4.618213 6 7 8 9 10 6 H 0.000000 7 H 2.513369 0.000000 8 H 4.306569 4.908734 0.000000 9 C 3.462469 2.211502 3.481622 0.000000 10 C 3.964903 3.488010 2.191979 1.486968 0.000000 11 C 5.278355 4.668631 2.668699 2.490588 1.341384 12 C 4.506495 2.688469 4.664125 1.339979 2.498360 13 H 5.482433 3.767999 4.959242 2.135781 2.789031 14 H 4.680661 2.505845 5.604654 2.135894 3.495962 15 H 5.959996 4.965076 3.747607 2.778956 2.138113 16 H 5.910484 5.607150 2.483504 3.488857 2.134584 17 S 3.938930 3.630184 2.797804 3.043242 2.729286 18 O 3.155256 2.297079 3.718163 2.499146 2.945039 19 O 5.295061 4.694774 3.115675 3.643354 3.050234 11 12 13 14 15 11 C 0.000000 12 C 2.975903 0.000000 13 H 2.746605 1.081560 0.000000 14 H 4.056453 1.080623 1.803811 0.000000 15 H 1.079602 2.745428 2.141723 3.774713 0.000000 16 H 1.080039 4.055932 3.774585 5.136474 1.800985 17 S 3.633555 4.107591 4.685159 4.742569 4.377853 18 O 4.083478 3.441983 4.268545 3.793395 4.644413 19 O 3.438210 4.455710 4.735865 5.201119 4.057521 16 17 18 19 16 H 0.000000 17 S 4.029289 0.000000 18 O 4.773738 1.471465 0.000000 19 O 3.644737 1.426303 2.633776 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213733 1.284113 1.585204 2 6 0 -0.270305 -0.096080 1.456961 3 6 0 0.907156 1.389172 -0.536615 4 6 0 0.399191 2.055159 0.576309 5 1 0 -0.742090 1.786676 2.395935 6 1 0 0.337845 3.137621 0.598791 7 1 0 1.200518 1.937343 -1.433978 8 1 0 -0.822190 -0.696009 2.181237 9 6 0 1.420413 0.000643 -0.389191 10 6 0 0.773388 -0.802407 0.682044 11 6 0 1.108813 -2.071865 0.956411 12 6 0 2.407092 -0.451190 -1.175228 13 1 0 2.825285 -1.445335 -1.094205 14 1 0 2.865452 0.138796 -1.955977 15 1 0 1.869634 -2.619417 0.420800 16 1 0 0.636533 -2.655333 1.732943 17 16 0 -1.620078 -0.119298 -0.437634 18 8 0 -0.792643 0.816619 -1.215205 19 8 0 -1.887585 -1.506723 -0.632142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958593 1.1016720 0.9361024 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 349.5526623420 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000112 -0.000410 Ang= -0.05 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) = 0.953556474377E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0003 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 0.000001237 0.000061765 0.000008403 2 6 -0.000018340 -0.000019226 -0.000013892 3 6 0.000031523 -0.000023501 0.000017348 4 6 -0.000047201 -0.000004643 -0.000009079 5 1 0.000011792 0.000002686 -0.000007034 6 1 0.000007892 0.000000399 -0.000000654 7 1 -0.000006692 -0.000003848 -0.000000099 8 1 0.000006804 -0.000002694 -0.000010900 9 6 -0.000004065 0.000018095 -0.000013453 10 6 0.000015780 -0.000025847 0.000020206 11 6 -0.000005536 -0.000002028 0.000010826 12 6 0.000005452 -0.000000356 -0.000011156 13 1 -0.000000059 -0.000000486 0.000000075 14 1 -0.000000296 0.000000291 0.000000862 15 1 0.000000705 0.000000320 -0.000000814 16 1 -0.000000738 -0.000000568 0.000000185 17 16 0.000048832 0.000019521 0.000015998 18 8 -0.000036286 -0.000010685 -0.000023416 19 8 -0.000010803 -0.000009197 0.000016595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061765 RMS 0.000017317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041963 RMS 0.000013024 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08312 0.00190 0.01059 0.01203 0.01431 Eigenvalues --- 0.01733 0.01911 0.01975 0.02014 0.02135 Eigenvalues --- 0.02697 0.03502 0.04353 0.04498 0.05409 Eigenvalues --- 0.06143 0.08414 0.08519 0.08595 0.08923 Eigenvalues --- 0.09275 0.10308 0.10533 0.10690 0.10759 Eigenvalues --- 0.12293 0.14182 0.14522 0.15290 0.16251 Eigenvalues --- 0.21185 0.24708 0.25721 0.26370 0.26788 Eigenvalues --- 0.26943 0.27408 0.27521 0.27902 0.28204 Eigenvalues --- 0.31903 0.35554 0.36641 0.39702 0.43848 Eigenvalues --- 0.47448 0.49721 0.65868 0.76105 0.77324 Eigenvalues --- 1.12837 Eigenvectors required to have negative eigenvalues: R9 R18 D9 R6 D2 1 -0.73319 0.31159 -0.19242 0.17908 0.17267 R1 A28 D4 D15 R2 1 0.16966 -0.15822 0.15478 -0.15255 -0.15187 RFO step: Lambda0=3.376416577D-10 Lambda=-4.79916106D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310332 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62160 -0.00004 0.00000 -0.00032 -0.00032 2.62129 R2 2.66448 0.00002 0.00000 0.00001 0.00002 2.66450 R3 2.06060 0.00000 0.00000 0.00003 0.00003 2.06063 R4 2.06064 -0.00001 0.00000 0.00001 0.00001 2.06065 R5 2.79570 -0.00003 0.00000 0.00000 0.00000 2.79570 R6 2.63220 -0.00002 0.00000 -0.00022 -0.00022 2.63198 R7 2.06302 0.00000 0.00000 0.00004 0.00004 2.06306 R8 2.81130 0.00001 0.00000 0.00002 0.00002 2.81132 R9 3.62395 0.00000 0.00000 0.00049 0.00049 3.62444 R10 2.04928 0.00000 0.00000 0.00004 0.00004 2.04932 R11 2.80996 -0.00001 0.00000 0.00000 -0.00001 2.80996 R12 2.53219 0.00000 0.00000 0.00002 0.00002 2.53221 R13 2.53485 0.00000 0.00000 -0.00002 -0.00002 2.53483 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78067 0.00004 0.00000 0.00046 0.00046 2.78113 R19 2.69532 -0.00001 0.00000 -0.00003 -0.00003 2.69529 A1 2.08936 0.00001 0.00000 -0.00003 -0.00003 2.08932 A2 2.10308 -0.00001 0.00000 0.00012 0.00012 2.10320 A3 2.08357 0.00000 0.00000 -0.00011 -0.00011 2.08347 A4 2.10202 -0.00001 0.00000 0.00019 0.00019 2.10221 A5 2.08822 0.00001 0.00000 -0.00023 -0.00023 2.08799 A6 2.02894 0.00000 0.00000 0.00003 0.00003 2.02898 A7 2.11143 0.00001 0.00000 -0.00013 -0.00013 2.11130 A8 2.08622 0.00000 0.00000 0.00046 0.00046 2.08668 A9 1.67321 -0.00002 0.00000 0.00036 0.00036 1.67357 A10 2.04587 -0.00001 0.00000 -0.00012 -0.00012 2.04576 A11 1.66819 0.00001 0.00000 0.00013 0.00013 1.66832 A12 1.63304 0.00001 0.00000 -0.00122 -0.00122 1.63182 A13 2.05870 -0.00002 0.00000 0.00005 0.00005 2.05875 A14 2.10183 0.00000 0.00000 -0.00015 -0.00015 2.10169 A15 2.11117 0.00001 0.00000 0.00002 0.00002 2.11119 A16 2.01013 0.00000 0.00000 -0.00005 -0.00005 2.01008 A17 2.10672 -0.00001 0.00000 0.00003 0.00003 2.10675 A18 2.16627 0.00001 0.00000 0.00003 0.00003 2.16629 A19 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A20 2.11894 0.00000 0.00000 -0.00009 -0.00009 2.11886 A21 2.15274 0.00000 0.00000 0.00008 0.00008 2.15282 A22 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A23 2.15194 0.00000 0.00000 0.00001 0.00001 2.15194 A24 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15401 A26 2.15562 0.00000 0.00000 -0.00002 -0.00002 2.15560 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.28116 0.00002 0.00000 0.00000 0.00000 2.28116 A29 2.09593 -0.00002 0.00000 -0.00033 -0.00033 2.09561 D1 -3.04091 0.00000 0.00000 0.00015 0.00015 -3.04076 D2 0.49134 0.00000 0.00000 0.00017 0.00017 0.49151 D3 -0.02853 0.00000 0.00000 -0.00008 -0.00008 -0.02860 D4 -2.77947 0.00000 0.00000 -0.00005 -0.00005 -2.77952 D5 0.02154 0.00001 0.00000 0.00093 0.00093 0.02247 D6 3.00246 0.00000 0.00000 0.00036 0.00036 3.00282 D7 -2.99229 0.00002 0.00000 0.00114 0.00114 -2.99115 D8 -0.01137 0.00000 0.00000 0.00057 0.00057 -0.01081 D9 -0.47408 -0.00001 0.00000 -0.00282 -0.00282 -0.47690 D10 2.65212 -0.00001 0.00000 -0.00326 -0.00326 2.64886 D11 3.04229 -0.00001 0.00000 -0.00284 -0.00284 3.03946 D12 -0.11469 -0.00001 0.00000 -0.00328 -0.00328 -0.11797 D13 2.91682 -0.00001 0.00000 -0.00030 -0.00030 2.91652 D14 -0.06320 0.00001 0.00000 0.00029 0.00029 -0.06291 D15 -0.53186 -0.00001 0.00000 0.00048 0.00048 -0.53138 D16 2.77131 0.00001 0.00000 0.00107 0.00107 2.77238 D17 1.16940 -0.00001 0.00000 -0.00065 -0.00065 1.16875 D18 -1.81062 0.00000 0.00000 -0.00006 -0.00006 -1.81068 D19 0.51395 0.00000 0.00000 -0.00313 -0.00313 0.51082 D20 -2.61502 -0.00001 0.00000 -0.00408 -0.00408 -2.61910 D21 -2.92338 0.00000 0.00000 -0.00239 -0.00239 -2.92577 D22 0.23084 0.00000 0.00000 -0.00334 -0.00334 0.22750 D23 -1.21049 0.00001 0.00000 -0.00290 -0.00290 -1.21339 D24 1.94373 0.00001 0.00000 -0.00385 -0.00385 1.93988 D25 -1.12074 0.00004 0.00000 0.00095 0.00095 -1.11978 D26 3.03317 0.00002 0.00000 0.00100 0.00100 3.03418 D27 0.97697 0.00004 0.00000 0.00128 0.00128 0.97825 D28 -0.01585 0.00002 0.00000 0.00408 0.00408 -0.01177 D29 3.14147 0.00001 0.00000 0.00453 0.00453 -3.13718 D30 3.11263 0.00002 0.00000 0.00506 0.00506 3.11770 D31 -0.01323 0.00001 0.00000 0.00552 0.00552 -0.00771 D32 3.12168 0.00000 0.00000 0.00091 0.00091 3.12258 D33 -0.02198 0.00000 0.00000 0.00088 0.00088 -0.02111 D34 -0.00611 0.00000 0.00000 -0.00013 -0.00013 -0.00624 D35 3.13341 0.00000 0.00000 -0.00016 -0.00016 3.13325 D36 -3.13238 0.00000 0.00000 0.00049 0.00049 -3.13189 D37 0.01961 0.00000 0.00000 0.00037 0.00037 0.01998 D38 -0.00745 0.00000 0.00000 0.00001 0.00001 -0.00744 D39 -3.13865 0.00000 0.00000 -0.00012 -0.00012 -3.13877 D40 -1.84559 0.00003 0.00000 -0.00023 -0.00023 -1.84581 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008172 0.001800 NO RMS Displacement 0.003103 0.001200 NO Predicted change in Energy=-2.398044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362439 -1.214770 1.616100 2 6 0 0.223091 0.157329 1.467631 3 6 0 -0.703212 -1.507405 -0.516509 4 6 0 -0.120976 -2.078928 0.612298 5 1 0 0.946688 -1.625860 2.439941 6 1 0 0.093754 -3.141162 0.652111 7 1 0 -0.903188 -2.104093 -1.408604 8 1 0 0.674259 0.839799 2.188573 9 6 0 -1.410134 -0.203839 -0.397383 10 6 0 -0.900799 0.696470 0.670834 11 6 0 -1.420060 1.906938 0.924646 12 6 0 -2.437165 0.093927 -1.204920 13 1 0 -2.992540 1.020098 -1.145436 14 1 0 -2.794520 -0.565008 -1.983284 15 1 0 -2.244761 2.332475 0.372989 16 1 0 -1.047833 2.561264 1.699100 17 16 0 1.581786 0.347517 -0.410703 18 8 0 0.906668 -0.706831 -1.184324 19 8 0 1.651460 1.756322 -0.622144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387125 0.000000 3 C 2.401930 2.750670 0.000000 4 C 1.409993 2.418848 1.392782 0.000000 5 H 1.090438 2.156094 3.387742 2.164591 0.000000 6 H 2.170819 3.400271 2.161016 1.084452 2.493987 7 H 3.397284 3.828218 1.091724 2.167148 4.296748 8 H 2.155507 1.090447 3.837220 3.411160 2.493367 9 C 2.866725 2.505223 1.487687 2.489446 3.953120 10 C 2.478333 1.479421 2.511153 2.883468 3.454875 11 C 3.660665 2.460876 3.774723 4.203845 4.514230 12 C 4.184331 3.771407 2.458611 3.659004 5.262427 13 H 4.886369 4.232349 3.467686 4.575967 5.947566 14 H 4.831578 4.640750 2.722703 4.022044 5.889564 15 H 4.574469 3.466958 4.232288 4.901858 5.488721 16 H 4.031649 2.729053 4.645616 4.855058 4.696698 17 S 2.834691 2.326018 2.945021 3.135852 3.524732 18 O 2.897683 2.871744 1.917970 2.483255 3.739186 19 O 3.936838 2.994023 4.025860 4.401650 4.616516 6 7 8 9 10 6 H 0.000000 7 H 2.513156 0.000000 8 H 4.306478 4.908616 0.000000 9 C 3.462800 2.211453 3.481529 0.000000 10 C 3.964455 3.488154 2.192004 1.486966 0.000000 11 C 5.277236 4.669002 2.668795 2.490631 1.341374 12 C 4.507762 2.688097 4.664020 1.339990 2.498386 13 H 5.483838 3.767654 4.959188 2.135794 2.789078 14 H 4.682308 2.505230 5.604489 2.135896 3.495976 15 H 5.958798 4.965584 3.747680 2.779023 2.138097 16 H 5.909067 5.607522 2.483672 3.488882 2.134574 17 S 3.938870 3.630605 2.796816 3.042328 2.730334 18 O 3.155835 2.297438 3.717864 2.497970 2.945812 19 O 5.294858 4.695481 3.113690 3.642267 3.051083 11 12 13 14 15 11 C 0.000000 12 C 2.975999 0.000000 13 H 2.746711 1.081560 0.000000 14 H 4.056565 1.080624 1.803819 0.000000 15 H 1.079602 2.745527 2.141757 3.774873 0.000000 16 H 1.080034 4.056024 3.774714 5.136579 1.800986 17 S 3.636761 4.104517 4.681524 4.738963 4.381404 18 O 4.085732 3.438438 4.264695 3.789095 4.646947 19 O 3.442307 4.451971 4.731026 5.196924 4.062362 16 17 18 19 16 H 0.000000 17 S 4.033217 0.000000 18 O 4.776469 1.471708 0.000000 19 O 3.649971 1.426286 2.633986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218043 1.282299 1.585792 2 6 0 -0.270109 -0.097822 1.456684 3 6 0 0.903273 1.392356 -0.535483 4 6 0 0.393295 2.055866 0.577853 5 1 0 -0.748823 1.782827 2.396224 6 1 0 0.328699 3.138140 0.601219 7 1 0 1.195261 1.942289 -1.432242 8 1 0 -0.820765 -0.700101 2.179950 9 6 0 1.419575 0.004729 -0.390096 10 6 0 0.776757 -0.800079 0.682348 11 6 0 1.118667 -2.067379 0.958631 12 6 0 2.404406 -0.445176 -1.179569 13 1 0 2.824119 -1.438852 -1.100692 14 1 0 2.859568 0.146065 -1.961240 15 1 0 1.882274 -2.611835 0.423829 16 1 0 0.649471 -2.652038 1.736128 17 16 0 -1.619672 -0.123664 -0.437616 18 8 0 -0.794672 0.814782 -1.215189 19 8 0 -1.883076 -1.511860 -0.632096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953172 1.1015930 0.9366085 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 349.5545034028 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000089 -0.000270 -0.001535 Ang= -0.18 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) = 0.953550218071E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0003 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 0.000026260 -0.000083605 0.000052219 2 6 0.000000075 0.000111178 -0.000004340 3 6 -0.000032742 0.000022702 -0.000061370 4 6 0.000011771 -0.000053829 0.000009464 5 1 0.000000115 0.000003436 0.000003157 6 1 -0.000008054 -0.000001933 0.000001428 7 1 -0.000006850 -0.000000234 0.000000205 8 1 -0.000007656 0.000001693 0.000011388 9 6 -0.000011944 0.000000750 -0.000011591 10 6 -0.000001310 0.000000585 0.000001746 11 6 0.000002607 -0.000002082 -0.000002708 12 6 -0.000006497 -0.000002476 0.000011913 13 1 -0.000000060 -0.000000299 0.000000406 14 1 0.000000529 0.000000281 -0.000000329 15 1 0.000000219 0.000000274 -0.000000597 16 1 0.000000281 0.000000094 0.000000276 17 16 -0.000049134 -0.000116753 -0.000094533 18 8 0.000093935 0.000108818 0.000086623 19 8 -0.000011547 0.000011402 -0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116753 RMS 0.000038733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154768 RMS 0.000024026 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08322 0.00238 0.01027 0.01217 0.01520 Eigenvalues --- 0.01726 0.01911 0.01958 0.01993 0.02137 Eigenvalues --- 0.02703 0.03473 0.04348 0.04496 0.05380 Eigenvalues --- 0.06151 0.08391 0.08517 0.08590 0.08925 Eigenvalues --- 0.09275 0.10316 0.10533 0.10689 0.10759 Eigenvalues --- 0.12282 0.14182 0.14523 0.15292 0.16253 Eigenvalues --- 0.21202 0.24677 0.25719 0.26371 0.26788 Eigenvalues --- 0.26943 0.27408 0.27517 0.27902 0.28200 Eigenvalues --- 0.31898 0.35582 0.36636 0.39701 0.43940 Eigenvalues --- 0.47452 0.49715 0.65890 0.76105 0.77325 Eigenvalues --- 1.12791 Eigenvectors required to have negative eigenvalues: R9 R18 D9 R6 D2 1 -0.73447 0.30960 -0.18502 0.18015 0.17141 R1 A28 D4 R2 D15 1 0.17128 -0.15766 0.15267 -0.15251 -0.15248 RFO step: Lambda0=2.390220451D-08 Lambda=-2.29376878D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087998 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62129 0.00010 0.00000 0.00027 0.00027 2.62156 R2 2.66450 0.00005 0.00000 0.00000 0.00000 2.66450 R3 2.06063 0.00000 0.00000 -0.00003 -0.00003 2.06060 R4 2.06065 0.00001 0.00000 -0.00001 -0.00001 2.06063 R5 2.79570 0.00001 0.00000 -0.00002 -0.00002 2.79568 R6 2.63198 0.00007 0.00000 0.00018 0.00018 2.63216 R7 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R8 2.81132 0.00001 0.00000 0.00000 0.00000 2.81132 R9 3.62444 0.00003 0.00000 -0.00017 -0.00017 3.62427 R10 2.04932 0.00000 0.00000 -0.00002 -0.00002 2.04929 R11 2.80996 0.00002 0.00000 0.00002 0.00002 2.80998 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78113 -0.00015 0.00000 -0.00046 -0.00046 2.78067 R19 2.69529 0.00001 0.00000 0.00004 0.00004 2.69533 A1 2.08932 -0.00001 0.00000 -0.00003 -0.00003 2.08929 A2 2.10320 0.00000 0.00000 -0.00008 -0.00008 2.10312 A3 2.08347 0.00001 0.00000 0.00011 0.00011 2.08358 A4 2.10221 0.00001 0.00000 -0.00008 -0.00008 2.10213 A5 2.08799 -0.00001 0.00000 -0.00004 -0.00004 2.08795 A6 2.02898 0.00001 0.00000 0.00001 0.00001 2.02899 A7 2.11130 0.00000 0.00000 0.00003 0.00003 2.11133 A8 2.08668 -0.00001 0.00000 -0.00020 -0.00020 2.08648 A9 1.67357 0.00001 0.00000 -0.00014 -0.00014 1.67343 A10 2.04576 0.00000 0.00000 0.00006 0.00006 2.04581 A11 1.66832 -0.00001 0.00000 0.00007 0.00007 1.66838 A12 1.63182 0.00001 0.00000 0.00044 0.00044 1.63226 A13 2.05875 0.00000 0.00000 -0.00002 -0.00002 2.05873 A14 2.10169 0.00000 0.00000 0.00009 0.00009 2.10177 A15 2.11119 0.00000 0.00000 -0.00003 -0.00003 2.11116 A16 2.01008 0.00001 0.00000 -0.00002 -0.00002 2.01006 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10674 A18 2.16629 -0.00001 0.00000 0.00002 0.00002 2.16631 A19 2.01140 0.00002 0.00000 0.00004 0.00004 2.01144 A20 2.11886 -0.00001 0.00000 0.00001 0.00001 2.11887 A21 2.15282 -0.00001 0.00000 -0.00006 -0.00006 2.15276 A22 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A26 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28116 -0.00002 0.00000 0.00002 0.00002 2.28119 A29 2.09561 0.00004 0.00000 0.00026 0.00026 2.09586 D1 -3.04076 -0.00001 0.00000 -0.00018 -0.00018 -3.04094 D2 0.49151 0.00000 0.00000 0.00013 0.00013 0.49164 D3 -0.02860 0.00000 0.00000 -0.00015 -0.00015 -0.02875 D4 -2.77952 0.00000 0.00000 0.00016 0.00016 -2.77936 D5 0.02247 0.00000 0.00000 -0.00017 -0.00017 0.02230 D6 3.00282 0.00001 0.00000 0.00005 0.00005 3.00286 D7 -2.99115 -0.00001 0.00000 -0.00019 -0.00019 -2.99134 D8 -0.01081 0.00000 0.00000 0.00003 0.00003 -0.01078 D9 -0.47690 0.00000 0.00000 0.00051 0.00051 -0.47639 D10 2.64886 0.00000 0.00000 0.00058 0.00058 2.64943 D11 3.03946 0.00001 0.00000 0.00083 0.00083 3.04028 D12 -0.11797 0.00000 0.00000 0.00090 0.00090 -0.11708 D13 2.91652 0.00001 0.00000 -0.00002 -0.00002 2.91649 D14 -0.06291 0.00000 0.00000 -0.00025 -0.00025 -0.06316 D15 -0.53138 0.00000 0.00000 -0.00042 -0.00042 -0.53180 D16 2.77238 -0.00001 0.00000 -0.00065 -0.00065 2.77173 D17 1.16875 0.00002 0.00000 -0.00002 -0.00002 1.16872 D18 -1.81068 0.00001 0.00000 -0.00025 -0.00025 -1.81093 D19 0.51082 0.00001 0.00000 0.00106 0.00106 0.51187 D20 -2.61910 0.00001 0.00000 0.00149 0.00149 -2.61761 D21 -2.92577 -0.00001 0.00000 0.00068 0.00068 -2.92509 D22 0.22750 0.00000 0.00000 0.00111 0.00111 0.22861 D23 -1.21339 -0.00001 0.00000 0.00099 0.00099 -1.21240 D24 1.93988 -0.00001 0.00000 0.00143 0.00143 1.94131 D25 -1.11978 -0.00001 0.00000 -0.00047 -0.00047 -1.12025 D26 3.03418 -0.00001 0.00000 -0.00049 -0.00049 3.03369 D27 0.97825 -0.00001 0.00000 -0.00062 -0.00062 0.97763 D28 -0.01177 0.00000 0.00000 -0.00104 -0.00104 -0.01281 D29 -3.13718 0.00000 0.00000 -0.00111 -0.00111 -3.13829 D30 3.11770 -0.00001 0.00000 -0.00149 -0.00149 3.11620 D31 -0.00771 -0.00001 0.00000 -0.00157 -0.00157 -0.00928 D32 3.12258 0.00000 0.00000 -0.00037 -0.00037 3.12221 D33 -0.02111 0.00000 0.00000 -0.00038 -0.00038 -0.02149 D34 -0.00624 0.00000 0.00000 0.00011 0.00011 -0.00614 D35 3.13325 0.00000 0.00000 0.00010 0.00010 3.13335 D36 -3.13189 0.00000 0.00000 -0.00014 -0.00014 -3.13203 D37 0.01998 0.00000 0.00000 -0.00008 -0.00008 0.01990 D38 -0.00744 0.00000 0.00000 -0.00007 -0.00007 -0.00751 D39 -3.13877 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D40 -1.84581 0.00002 0.00000 0.00056 0.00056 -1.84525 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-1.027370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362114 -1.215049 1.616086 2 6 0 0.222969 0.157228 1.467721 3 6 0 -0.702751 -1.507137 -0.517062 4 6 0 -0.120915 -2.078983 0.611905 5 1 0 0.945899 -1.626232 2.440188 6 1 0 0.093582 -3.141256 0.651592 7 1 0 -0.902382 -2.103561 -1.409395 8 1 0 0.673743 0.839474 2.189112 9 6 0 -1.410105 -0.203848 -0.397492 10 6 0 -0.900582 0.696544 0.670582 11 6 0 -1.419411 1.907304 0.923898 12 6 0 -2.437937 0.093398 -1.204191 13 1 0 -2.993846 1.019212 -1.144124 14 1 0 -2.795472 -0.565625 -1.982396 15 1 0 -2.243777 2.333032 0.371889 16 1 0 -1.047089 2.561718 1.698233 17 16 0 1.582068 0.347842 -0.410215 18 8 0 0.907445 -0.706510 -1.183802 19 8 0 1.651402 1.756692 -0.621612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387269 0.000000 3 C 2.401994 2.750715 0.000000 4 C 1.409992 2.418949 1.392878 0.000000 5 H 1.090423 2.156165 3.387855 2.164646 0.000000 6 H 2.170860 3.400412 2.161074 1.084439 2.494157 7 H 3.397343 3.828235 1.091711 2.167245 4.296892 8 H 2.155582 1.090441 3.837277 3.411224 2.493353 9 C 2.866667 2.505260 1.487686 2.489383 3.953019 10 C 2.478419 1.479412 2.511144 2.883552 3.454893 11 C 3.660879 2.460878 3.774702 4.204035 4.514388 12 C 4.184050 3.771420 2.458603 3.658693 5.262031 13 H 4.886015 4.232334 3.467674 4.575607 5.947038 14 H 4.831270 4.640777 2.722707 4.021680 5.889142 15 H 4.574666 3.466960 4.232245 4.902043 5.488867 16 H 4.031944 2.729058 4.645609 4.855308 4.696959 17 S 2.834927 2.325968 2.944955 3.135978 3.525121 18 O 2.897476 2.871432 1.917883 2.483096 3.739073 19 O 3.937105 2.993997 4.025611 4.401712 4.616982 6 7 8 9 10 6 H 0.000000 7 H 2.513249 0.000000 8 H 4.306595 4.908654 0.000000 9 C 3.462660 2.211480 3.481589 0.000000 10 C 3.964521 3.488108 2.192000 1.486977 0.000000 11 C 5.277429 4.668899 2.668768 2.490606 1.341377 12 C 4.507272 2.688246 4.664085 1.339984 2.498403 13 H 5.483274 3.767798 4.959232 2.135783 2.789091 14 H 4.681709 2.505468 5.604573 2.135895 3.495994 15 H 5.958969 4.965449 3.747658 2.778978 2.138103 16 H 5.909357 5.607418 2.483617 3.488868 2.134575 17 S 3.939141 3.630459 2.797009 3.042634 2.730067 18 O 3.155793 2.297415 3.717692 2.498397 2.945549 19 O 5.295068 4.695100 3.114045 3.642357 3.050623 11 12 13 14 15 11 C 0.000000 12 C 2.975973 0.000000 13 H 2.746684 1.081561 0.000000 14 H 4.056534 1.080623 1.803818 0.000000 15 H 1.079601 2.745485 2.141734 3.774817 0.000000 16 H 1.080035 4.055999 3.774677 5.136551 1.800985 17 S 3.636022 4.105554 4.682772 4.740151 4.380611 18 O 4.085178 3.439745 4.266117 3.790672 4.646417 19 O 3.441101 4.452935 4.732359 5.198036 4.060988 16 17 18 19 16 H 0.000000 17 S 4.032279 0.000000 18 O 4.775735 1.471466 0.000000 19 O 3.648507 1.426308 2.633798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216939 1.282746 1.585654 2 6 0 -0.270272 -0.097479 1.456612 3 6 0 0.904124 1.391533 -0.535891 4 6 0 0.394831 2.055684 0.577497 5 1 0 -0.747058 1.783700 2.396235 6 1 0 0.331307 3.138011 0.600743 7 1 0 1.196379 1.941041 -1.432809 8 1 0 -0.821154 -0.699170 2.180185 9 6 0 1.419775 0.003722 -0.389959 10 6 0 0.775878 -0.800663 0.682170 11 6 0 1.116277 -2.068469 0.958015 12 6 0 2.405303 -0.446516 -1.178360 13 1 0 2.824799 -1.440231 -1.098813 14 1 0 2.861303 0.144451 -1.959749 15 1 0 1.879236 -2.613654 0.423032 16 1 0 0.646335 -2.652854 1.735269 17 16 0 -1.619862 -0.122599 -0.437617 18 8 0 -0.794437 0.815296 -1.214945 19 8 0 -1.883966 -1.510678 -0.632138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955101 1.1016159 0.9364513 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 349.5551172769 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000066 0.000363 Ang= 0.04 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) = 0.953540703409E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0003 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 0.000003799 0.000018787 0.000008827 2 6 -0.000002148 -0.000009679 0.000002259 3 6 0.000005144 -0.000000382 0.000001611 4 6 -0.000009942 -0.000004905 -0.000012614 5 1 0.000000586 0.000000093 -0.000000487 6 1 0.000001771 -0.000000397 -0.000000194 7 1 -0.000003442 -0.000000587 0.000000087 8 1 0.000000123 -0.000000440 0.000001384 9 6 0.000000800 -0.000001010 0.000000208 10 6 -0.000004947 -0.000000473 0.000000406 11 6 0.000001821 0.000000432 -0.000000585 12 6 -0.000000702 0.000001198 0.000002093 13 1 0.000000066 -0.000000149 -0.000000184 14 1 0.000000103 0.000000011 0.000000160 15 1 -0.000000066 0.000000142 -0.000000322 16 1 -0.000000032 0.000000159 0.000000175 17 16 0.000027811 0.000032353 0.000018177 18 8 -0.000016800 -0.000034698 -0.000023064 19 8 -0.000003945 -0.000000455 0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034698 RMS 0.000009463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044438 RMS 0.000005504 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08372 0.00050 0.01063 0.01224 0.01473 Eigenvalues --- 0.01731 0.01912 0.01968 0.01986 0.02139 Eigenvalues --- 0.02703 0.03486 0.04358 0.04500 0.05475 Eigenvalues --- 0.06160 0.08389 0.08517 0.08589 0.08927 Eigenvalues --- 0.09278 0.10326 0.10536 0.10690 0.10759 Eigenvalues --- 0.12280 0.14182 0.14525 0.15292 0.16256 Eigenvalues --- 0.21247 0.24789 0.25727 0.26376 0.26788 Eigenvalues --- 0.26943 0.27409 0.27518 0.27902 0.28200 Eigenvalues --- 0.31917 0.35627 0.36648 0.39702 0.44084 Eigenvalues --- 0.47466 0.49720 0.65924 0.76105 0.77325 Eigenvalues --- 1.12792 Eigenvectors required to have negative eigenvalues: R9 R18 D9 R6 D2 1 -0.73168 0.31256 -0.18258 0.17923 0.17253 R1 A28 D4 D15 R2 1 0.17048 -0.15873 0.15566 -0.15359 -0.15153 RFO step: Lambda0=3.052871983D-10 Lambda=-4.03361389D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166231 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 -0.00001 0.00000 -0.00016 -0.00016 2.62139 R2 2.66450 0.00001 0.00000 0.00013 0.00013 2.66463 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06065 R5 2.79568 0.00000 0.00000 -0.00002 -0.00002 2.79566 R6 2.63216 -0.00001 0.00000 -0.00007 -0.00007 2.63209 R7 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R8 2.81132 0.00000 0.00000 0.00002 0.00002 2.81134 R9 3.62427 0.00001 0.00000 -0.00008 -0.00008 3.62419 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80998 0.00000 0.00000 -0.00002 -0.00002 2.80996 R12 2.53220 0.00000 0.00000 -0.00001 -0.00001 2.53219 R13 2.53484 0.00000 0.00000 0.00001 0.00001 2.53485 R14 2.04015 0.00000 0.00000 0.00001 0.00001 2.04016 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04098 R16 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78067 0.00004 0.00000 0.00042 0.00042 2.78109 R19 2.69533 0.00000 0.00000 -0.00002 -0.00002 2.69531 A1 2.08929 0.00000 0.00000 0.00006 0.00006 2.08935 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A3 2.08358 0.00000 0.00000 -0.00008 -0.00008 2.08350 A4 2.10213 0.00000 0.00000 -0.00005 -0.00005 2.10208 A5 2.08795 0.00000 0.00000 0.00025 0.00025 2.08820 A6 2.02899 0.00000 0.00000 -0.00003 -0.00003 2.02896 A7 2.11133 0.00000 0.00000 0.00010 0.00010 2.11143 A8 2.08648 0.00000 0.00000 -0.00021 -0.00021 2.08628 A9 1.67343 0.00000 0.00000 -0.00001 -0.00001 1.67342 A10 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 A11 1.66838 0.00000 0.00000 -0.00016 -0.00016 1.66823 A12 1.63226 0.00001 0.00000 0.00055 0.00055 1.63281 A13 2.05873 0.00000 0.00000 -0.00002 -0.00002 2.05870 A14 2.10177 0.00000 0.00000 -0.00004 -0.00004 2.10173 A15 2.11116 0.00000 0.00000 0.00008 0.00008 2.11123 A16 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A17 2.10674 0.00000 0.00000 -0.00002 -0.00002 2.10672 A18 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16631 A19 2.01144 0.00000 0.00000 0.00001 0.00001 2.01145 A20 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A21 2.15276 0.00000 0.00000 -0.00001 -0.00001 2.15276 A22 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A23 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97356 A28 2.28119 0.00000 0.00000 -0.00012 -0.00012 2.28107 A29 2.09586 0.00001 0.00000 -0.00008 -0.00008 2.09578 D1 -3.04094 0.00000 0.00000 -0.00002 -0.00002 -3.04096 D2 0.49164 0.00000 0.00000 -0.00052 -0.00052 0.49113 D3 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D4 -2.77936 0.00000 0.00000 -0.00051 -0.00051 -2.77987 D5 0.02230 0.00000 0.00000 -0.00024 -0.00024 0.02207 D6 3.00286 0.00000 0.00000 -0.00016 -0.00016 3.00271 D7 -2.99134 0.00000 0.00000 -0.00025 -0.00025 -2.99159 D8 -0.01078 0.00000 0.00000 -0.00017 -0.00017 -0.01095 D9 -0.47639 0.00000 0.00000 0.00178 0.00178 -0.47461 D10 2.64943 0.00000 0.00000 0.00211 0.00211 2.65155 D11 3.04028 0.00000 0.00000 0.00131 0.00131 3.04160 D12 -0.11708 0.00000 0.00000 0.00165 0.00165 -0.11543 D13 2.91649 0.00000 0.00000 0.00023 0.00023 2.91672 D14 -0.06316 0.00000 0.00000 0.00016 0.00016 -0.06300 D15 -0.53180 0.00000 0.00000 -0.00019 -0.00019 -0.53199 D16 2.77173 0.00000 0.00000 -0.00026 -0.00026 2.77147 D17 1.16872 0.00001 0.00000 0.00040 0.00040 1.16913 D18 -1.81093 0.00001 0.00000 0.00034 0.00034 -1.81059 D19 0.51187 0.00000 0.00000 0.00147 0.00147 0.51334 D20 -2.61761 0.00000 0.00000 0.00208 0.00208 -2.61553 D21 -2.92509 0.00000 0.00000 0.00108 0.00108 -2.92401 D22 0.22861 0.00000 0.00000 0.00169 0.00169 0.23030 D23 -1.21240 0.00000 0.00000 0.00120 0.00120 -1.21120 D24 1.94131 0.00000 0.00000 0.00181 0.00181 1.94311 D25 -1.12025 0.00000 0.00000 -0.00002 -0.00002 -1.12027 D26 3.03369 0.00000 0.00000 -0.00009 -0.00009 3.03360 D27 0.97763 0.00000 0.00000 -0.00014 -0.00014 0.97749 D28 -0.01281 0.00000 0.00000 -0.00216 -0.00216 -0.01497 D29 -3.13829 0.00000 0.00000 -0.00250 -0.00250 -3.14079 D30 3.11620 0.00000 0.00000 -0.00279 -0.00279 3.11341 D31 -0.00928 0.00000 0.00000 -0.00313 -0.00313 -0.01241 D32 3.12221 0.00000 0.00000 -0.00054 -0.00054 3.12167 D33 -0.02149 0.00000 0.00000 -0.00055 -0.00055 -0.02203 D34 -0.00614 0.00000 0.00000 0.00012 0.00012 -0.00601 D35 3.13335 0.00000 0.00000 0.00012 0.00012 3.13347 D36 -3.13203 0.00000 0.00000 -0.00033 -0.00033 -3.13236 D37 0.01990 0.00000 0.00000 -0.00028 -0.00028 0.01961 D38 -0.00751 0.00000 0.00000 0.00003 0.00003 -0.00748 D39 -3.13877 0.00000 0.00000 0.00008 0.00008 -3.13870 D40 -1.84525 0.00001 0.00000 -0.00019 -0.00019 -1.84544 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004606 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-2.001827D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361535 -1.215448 1.616061 2 6 0 0.222190 0.156791 1.468350 3 6 0 -0.702136 -1.506814 -0.517794 4 6 0 -0.120648 -2.079064 0.611105 5 1 0 0.944872 -1.626962 2.440319 6 1 0 0.094237 -3.141271 0.650383 7 1 0 -0.901311 -2.102764 -1.410551 8 1 0 0.672351 0.838709 2.190443 9 6 0 -1.410238 -0.203986 -0.397471 10 6 0 -0.900463 0.696601 0.670303 11 6 0 -1.418106 1.908141 0.922357 12 6 0 -2.439347 0.092398 -1.202847 13 1 0 -2.996145 1.017614 -1.141885 14 1 0 -2.797138 -0.566797 -1.980787 15 1 0 -2.241611 2.334381 0.369451 16 1 0 -1.045563 2.562740 1.696433 17 16 0 1.582477 0.348441 -0.409170 18 8 0 0.908196 -0.705806 -1.183624 19 8 0 1.651802 1.757341 -0.620160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387182 0.000000 3 C 2.402005 2.750769 0.000000 4 C 1.410061 2.418978 1.392843 0.000000 5 H 1.090425 2.156099 3.387846 2.164660 0.000000 6 H 2.170893 3.400390 2.161087 1.084436 2.494110 7 H 3.397424 3.828304 1.091715 2.167277 4.296973 8 H 2.155477 1.090447 3.837348 3.411239 2.493238 9 C 2.866451 2.505248 1.487699 2.489213 3.952777 10 C 2.478512 1.479399 2.511164 2.883735 3.455019 11 C 3.661304 2.460875 3.774727 4.204530 4.514955 12 C 4.183496 3.771368 2.458593 3.658146 5.261348 13 H 4.885371 4.232260 3.467666 4.575027 5.946224 14 H 4.830660 4.640740 2.722685 4.021001 5.888358 15 H 4.575116 3.466957 4.232253 4.902588 5.489480 16 H 4.032504 2.729069 4.645645 4.855899 4.697744 17 S 2.835138 2.326412 2.945034 3.135981 3.525386 18 O 2.897724 2.871870 1.917840 2.483024 3.739362 19 O 3.937377 2.994565 4.025694 4.401772 4.617335 6 7 8 9 10 6 H 0.000000 7 H 2.513376 0.000000 8 H 4.306535 4.908750 0.000000 9 C 3.462526 2.211492 3.481621 0.000000 10 C 3.964730 3.488037 2.191976 1.486966 0.000000 11 C 5.278040 4.668714 2.668658 2.490599 1.341385 12 C 4.506675 2.688388 4.664125 1.339977 2.498383 13 H 5.482610 3.767927 4.959262 2.135781 2.789079 14 H 4.680920 2.505698 5.604637 2.135887 3.495973 15 H 5.959687 4.965185 3.747561 2.778967 2.138110 16 H 5.910086 5.607236 2.483457 3.488867 2.134590 17 S 3.938985 3.630479 2.797620 3.043297 2.729738 18 O 3.155566 2.297239 3.718262 2.498999 2.945342 19 O 5.294968 4.695052 3.114915 3.643142 3.050331 11 12 13 14 15 11 C 0.000000 12 C 2.975962 0.000000 13 H 2.746696 1.081557 0.000000 14 H 4.056512 1.080621 1.803807 0.000000 15 H 1.079605 2.745489 2.141806 3.774793 0.000000 16 H 1.080038 4.055989 3.774683 5.136532 1.800988 17 S 3.634436 4.107377 4.684917 4.742222 4.378796 18 O 4.084060 3.441445 4.267997 3.792663 4.645004 19 O 3.438958 4.455228 4.735273 5.200576 4.058444 16 17 18 19 16 H 0.000000 17 S 4.030295 0.000000 18 O 4.774442 1.471689 0.000000 19 O 3.645689 1.426296 2.633919 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214780 1.283269 1.585532 2 6 0 -0.270257 -0.096816 1.456852 3 6 0 0.906351 1.389951 -0.536097 4 6 0 0.398016 2.055126 0.577073 5 1 0 -0.743975 1.785259 2.396079 6 1 0 0.335980 3.137542 0.600081 7 1 0 1.199539 1.938710 -1.433174 8 1 0 -0.821937 -0.697437 2.180715 9 6 0 1.420295 0.001576 -0.389394 10 6 0 0.774138 -0.802052 0.681929 11 6 0 1.110904 -2.071124 0.956443 12 6 0 2.406834 -0.449541 -1.176016 13 1 0 2.825505 -1.443525 -1.095532 14 1 0 2.864563 0.140916 -1.956776 15 1 0 1.872287 -2.617935 0.420868 16 1 0 0.639278 -2.654993 1.733070 17 16 0 -1.620186 -0.120067 -0.437704 18 8 0 -0.793045 0.816466 -1.215272 19 8 0 -1.886612 -1.507691 -0.632228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957969 1.1015633 0.9361489 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 349.5499265491 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000166 0.000841 Ang= -0.10 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) = 0.953548859417E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0003 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 -0.000001965 -0.000046417 -0.000011647 2 6 -0.000005086 0.000039574 -0.000007712 3 6 -0.000010440 -0.000004371 -0.000003650 4 6 0.000007149 0.000005618 0.000024101 5 1 0.000000790 -0.000000412 0.000000489 6 1 0.000003019 0.000001731 -0.000003068 7 1 0.000000897 0.000000389 0.000001702 8 1 0.000003708 0.000002191 -0.000005783 9 6 -0.000001343 -0.000001826 0.000003477 10 6 0.000005859 0.000002321 0.000002186 11 6 -0.000007483 -0.000002880 0.000003387 12 6 0.000008219 0.000003244 -0.000010460 13 1 0.000000302 0.000000809 0.000000003 14 1 -0.000000719 -0.000000473 0.000000046 15 1 0.000000331 -0.000000220 0.000000673 16 1 -0.000000167 -0.000000471 -0.000000274 17 16 -0.000050593 -0.000109191 -0.000074005 18 8 0.000053498 0.000110888 0.000077094 19 8 -0.000005976 -0.000000504 0.000003441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110888 RMS 0.000028490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141631 RMS 0.000016337 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08510 0.00196 0.01073 0.01223 0.01505 Eigenvalues --- 0.01731 0.01901 0.01949 0.01997 0.02142 Eigenvalues --- 0.02680 0.03492 0.04363 0.04497 0.05485 Eigenvalues --- 0.06159 0.08398 0.08516 0.08590 0.08922 Eigenvalues --- 0.09278 0.10335 0.10533 0.10689 0.10759 Eigenvalues --- 0.12064 0.14183 0.14517 0.15283 0.16261 Eigenvalues --- 0.21293 0.24840 0.25726 0.26382 0.26788 Eigenvalues --- 0.26944 0.27401 0.27523 0.27902 0.28200 Eigenvalues --- 0.31887 0.35703 0.36631 0.39682 0.44250 Eigenvalues --- 0.47408 0.49715 0.65901 0.76105 0.77326 Eigenvalues --- 1.12808 Eigenvectors required to have negative eigenvalues: R9 R18 D9 R6 D2 1 -0.73083 0.31332 -0.19060 0.17919 0.17801 R1 D4 R2 A28 D15 1 0.17054 0.16213 -0.15386 -0.15376 -0.14695 RFO step: Lambda0=1.028861097D-08 Lambda=-1.84437385D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158249 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62139 0.00004 0.00000 0.00013 0.00013 2.62152 R2 2.66463 -0.00002 0.00000 -0.00010 -0.00010 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R5 2.79566 -0.00001 0.00000 0.00002 0.00002 2.79568 R6 2.63209 0.00001 0.00000 0.00005 0.00005 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R9 3.62419 0.00000 0.00000 0.00010 0.00010 3.62430 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R12 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R13 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78109 -0.00014 0.00000 -0.00028 -0.00028 2.78080 R19 2.69531 0.00000 0.00000 0.00003 0.00003 2.69533 A1 2.08935 0.00000 0.00000 -0.00006 -0.00006 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08350 0.00000 0.00000 0.00006 0.00006 2.08356 A4 2.10208 0.00000 0.00000 0.00005 0.00005 2.10213 A5 2.08820 0.00000 0.00000 -0.00021 -0.00021 2.08798 A6 2.02896 0.00000 0.00000 0.00003 0.00003 2.02899 A7 2.11143 0.00000 0.00000 -0.00009 -0.00009 2.11134 A8 2.08628 0.00001 0.00000 0.00021 0.00021 2.08648 A9 1.67342 -0.00001 0.00000 -0.00002 -0.00002 1.67340 A10 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 A11 1.66823 0.00001 0.00000 0.00016 0.00016 1.66838 A12 1.63281 0.00000 0.00000 -0.00049 -0.00049 1.63232 A13 2.05870 0.00000 0.00000 0.00003 0.00003 2.05873 A14 2.10173 0.00000 0.00000 0.00003 0.00003 2.10176 A15 2.11123 0.00000 0.00000 -0.00007 -0.00007 2.11117 A16 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A17 2.10672 0.00000 0.00000 0.00003 0.00003 2.10675 A18 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A19 2.01145 0.00000 0.00000 -0.00001 -0.00001 2.01144 A20 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A21 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A22 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.28107 0.00000 0.00000 0.00004 0.00004 2.28111 A29 2.09578 0.00000 0.00000 0.00002 0.00002 2.09580 D1 -3.04096 0.00000 0.00000 0.00003 0.00003 -3.04093 D2 0.49113 0.00000 0.00000 0.00043 0.00043 0.49156 D3 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D4 -2.77987 0.00000 0.00000 0.00040 0.00040 -2.77947 D5 0.02207 0.00000 0.00000 0.00024 0.00024 0.02231 D6 3.00271 0.00000 0.00000 0.00013 0.00013 3.00283 D7 -2.99159 0.00000 0.00000 0.00028 0.00028 -2.99131 D8 -0.01095 0.00000 0.00000 0.00016 0.00016 -0.01079 D9 -0.47461 0.00000 0.00000 -0.00164 -0.00164 -0.47625 D10 2.65155 0.00000 0.00000 -0.00192 -0.00192 2.64962 D11 3.04160 -0.00001 0.00000 -0.00126 -0.00126 3.04033 D12 -0.11543 0.00000 0.00000 -0.00155 -0.00155 -0.11698 D13 2.91672 0.00000 0.00000 -0.00016 -0.00016 2.91656 D14 -0.06300 0.00000 0.00000 -0.00006 -0.00006 -0.06306 D15 -0.53199 0.00000 0.00000 0.00022 0.00022 -0.53177 D16 2.77147 0.00001 0.00000 0.00033 0.00033 2.77180 D17 1.16913 -0.00001 0.00000 -0.00032 -0.00032 1.16881 D18 -1.81059 0.00000 0.00000 -0.00021 -0.00021 -1.81081 D19 0.51334 0.00000 0.00000 -0.00144 -0.00144 0.51190 D20 -2.61553 -0.00001 0.00000 -0.00202 -0.00202 -2.61754 D21 -2.92401 0.00000 0.00000 -0.00109 -0.00109 -2.92510 D22 0.23030 0.00000 0.00000 -0.00166 -0.00166 0.22864 D23 -1.21120 0.00001 0.00000 -0.00117 -0.00117 -1.21237 D24 1.94311 0.00000 0.00000 -0.00175 -0.00175 1.94137 D25 -1.12027 0.00001 0.00000 -0.00007 -0.00007 -1.12034 D26 3.03360 0.00001 0.00000 0.00000 0.00000 3.03359 D27 0.97749 0.00001 0.00000 0.00006 0.00006 0.97755 D28 -0.01497 0.00001 0.00000 0.00205 0.00205 -0.01292 D29 -3.14079 0.00001 0.00000 0.00234 0.00234 -3.13845 D30 3.11341 0.00001 0.00000 0.00265 0.00265 3.11606 D31 -0.01241 0.00001 0.00000 0.00294 0.00294 -0.00947 D32 3.12167 0.00000 0.00000 0.00051 0.00051 3.12219 D33 -0.02203 0.00000 0.00000 0.00052 0.00052 -0.02152 D34 -0.00601 0.00000 0.00000 -0.00011 -0.00011 -0.00613 D35 3.13347 0.00000 0.00000 -0.00011 -0.00011 3.13336 D36 -3.13236 0.00000 0.00000 0.00029 0.00029 -3.13207 D37 0.01961 0.00000 0.00000 0.00025 0.00025 0.01986 D38 -0.00748 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D39 -3.13870 0.00000 0.00000 -0.00006 -0.00006 -3.13875 D40 -1.84544 0.00001 0.00000 0.00034 0.00034 -1.84510 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004305 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy=-8.707427D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362088 -1.215070 1.616099 2 6 0 0.222891 0.157187 1.467800 3 6 0 -0.702727 -1.507131 -0.517084 4 6 0 -0.120894 -2.078994 0.611863 5 1 0 0.945895 -1.626280 2.440173 6 1 0 0.093683 -3.141253 0.651508 7 1 0 -0.902378 -2.103536 -1.409429 8 1 0 0.673633 0.839415 2.189230 9 6 0 -1.410103 -0.203856 -0.397482 10 6 0 -0.900591 0.696539 0.670590 11 6 0 -1.419327 1.907359 0.923814 12 6 0 -2.437980 0.093372 -1.204130 13 1 0 -2.993919 1.019165 -1.144021 14 1 0 -2.795523 -0.565645 -1.982336 15 1 0 -2.243620 2.333134 0.371729 16 1 0 -1.046997 2.561780 1.698140 17 16 0 1.582091 0.347879 -0.410154 18 8 0 0.907518 -0.706559 -1.183806 19 8 0 1.651217 1.756735 -0.621590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401999 2.750725 0.000000 4 C 1.410009 2.418950 1.392867 0.000000 5 H 1.090423 2.156154 3.387849 2.164649 0.000000 6 H 2.170865 3.400402 2.161072 1.084440 2.494140 7 H 3.397361 3.828256 1.091714 2.167243 4.296897 8 H 2.155563 1.090443 3.837288 3.411227 2.493341 9 C 2.866657 2.505254 1.487687 2.489373 3.953012 10 C 2.478426 1.479411 2.511152 2.883567 3.454913 11 C 3.660910 2.460874 3.774712 4.204076 4.514446 12 C 4.184028 3.771407 2.458606 3.658673 5.262011 13 H 4.885985 4.232314 3.467677 4.575586 5.947013 14 H 4.831252 4.640770 2.722711 4.021658 5.889121 15 H 4.574705 3.466957 4.232255 4.902092 5.488936 16 H 4.031978 2.729054 4.645619 4.855352 4.697028 17 S 2.834946 2.326048 2.944977 3.135982 3.525112 18 O 2.897506 2.871548 1.917896 2.483069 3.739062 19 O 3.937097 2.994031 4.025519 4.401658 4.616997 6 7 8 9 10 6 H 0.000000 7 H 2.513256 0.000000 8 H 4.306583 4.908678 0.000000 9 C 3.462666 2.211471 3.481587 0.000000 10 C 3.964542 3.488109 2.192000 1.486974 0.000000 11 C 5.277484 4.668891 2.668757 2.490610 1.341378 12 C 4.507273 2.688238 4.664076 1.339984 2.498389 13 H 5.483274 3.767791 4.959215 2.135784 2.789072 14 H 4.681710 2.505460 5.604570 2.135894 3.495982 15 H 5.959042 4.965430 3.747648 2.778985 2.138103 16 H 5.909414 5.607412 2.483601 3.488871 2.134576 17 S 3.939103 3.630505 2.797088 3.042662 2.730070 18 O 3.155699 2.297427 3.717810 2.498476 2.945629 19 O 5.294996 4.695022 3.114138 3.642228 3.050487 11 12 13 14 15 11 C 0.000000 12 C 2.975962 0.000000 13 H 2.746665 1.081561 0.000000 14 H 4.056522 1.080623 1.803817 0.000000 15 H 1.079602 2.745477 2.141720 3.774804 0.000000 16 H 1.080035 4.055988 3.774658 5.136539 1.800986 17 S 3.635926 4.105622 4.682846 4.740230 4.380484 18 O 4.085198 3.439863 4.266254 3.790781 4.646407 19 O 3.440815 4.452826 4.732255 5.197940 4.060625 16 17 18 19 16 H 0.000000 17 S 4.032166 0.000000 18 O 4.775749 1.471538 0.000000 19 O 3.648233 1.426310 2.633818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216968 1.282765 1.585649 2 6 0 -0.270233 -0.097448 1.456671 3 6 0 0.904098 1.391541 -0.535901 4 6 0 0.394775 2.055703 0.577452 5 1 0 -0.747129 1.783743 2.396188 6 1 0 0.331162 3.138027 0.600656 7 1 0 1.196389 1.941029 -1.432823 8 1 0 -0.821095 -0.699130 2.180269 9 6 0 1.419779 0.003746 -0.389925 10 6 0 0.775871 -0.800651 0.682185 11 6 0 1.116173 -2.068501 0.957945 12 6 0 2.405377 -0.446473 -1.178249 13 1 0 2.824911 -1.440167 -1.098650 14 1 0 2.861399 0.144491 -1.959627 15 1 0 1.879071 -2.613717 0.422906 16 1 0 0.646206 -2.652895 1.735177 17 16 0 -1.619884 -0.122640 -0.437611 18 8 0 -0.794483 0.815353 -1.214984 19 8 0 -1.883768 -1.510757 -0.632176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954899 1.1016404 0.9364495 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 349.5548273933 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000157 -0.000850 Ang= 0.10 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) = 0.953540156195E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0003 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 0.000003094 0.000002181 0.000002472 2 6 -0.000001018 0.000001998 0.000000374 3 6 0.000000801 -0.000000386 -0.000001926 4 6 -0.000003736 -0.000003083 -0.000003022 5 1 -0.000000390 0.000000075 0.000000444 6 1 0.000000207 -0.000000001 0.000000059 7 1 -0.000001273 -0.000000155 0.000000351 8 1 -0.000000385 0.000000026 0.000000711 9 6 -0.000000498 -0.000000035 0.000000586 10 6 -0.000000801 0.000000002 0.000000780 11 6 0.000000108 -0.000000119 -0.000000150 12 6 -0.000000231 -0.000000220 0.000000321 13 1 0.000000029 0.000000034 -0.000000041 14 1 -0.000000020 -0.000000023 0.000000024 15 1 0.000000049 0.000000038 -0.000000075 16 1 -0.000000038 -0.000000023 0.000000049 17 16 0.000001121 -0.000008363 -0.000008266 18 8 0.000005454 0.000007903 0.000006438 19 8 -0.000002474 0.000000152 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008363 RMS 0.000002470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010392 RMS 0.000001801 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08273 0.00207 0.01071 0.01221 0.01452 Eigenvalues --- 0.01730 0.01899 0.01946 0.01994 0.02142 Eigenvalues --- 0.02665 0.03471 0.04360 0.04494 0.05433 Eigenvalues --- 0.06143 0.08394 0.08516 0.08590 0.08923 Eigenvalues --- 0.09280 0.10342 0.10534 0.10689 0.10759 Eigenvalues --- 0.12007 0.14184 0.14517 0.15277 0.16264 Eigenvalues --- 0.21334 0.24843 0.25722 0.26383 0.26788 Eigenvalues --- 0.26944 0.27399 0.27520 0.27902 0.28197 Eigenvalues --- 0.31874 0.35725 0.36634 0.39678 0.44385 Eigenvalues --- 0.47403 0.49701 0.65887 0.76105 0.77326 Eigenvalues --- 1.12802 Eigenvectors required to have negative eigenvalues: R9 R18 D9 R6 D2 1 -0.73425 0.30462 -0.18846 0.17960 0.17835 R1 D4 A28 R2 D15 1 0.17246 0.16198 -0.15450 -0.15358 -0.14743 RFO step: Lambda0=4.488231176D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66453 0.00001 0.00000 0.00000 0.00000 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R9 3.62430 0.00000 0.00000 -0.00005 -0.00005 3.62425 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78080 -0.00001 0.00000 -0.00003 -0.00003 2.78078 R19 2.69533 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A8 2.08648 0.00000 0.00000 -0.00002 -0.00002 2.08647 A9 1.67340 0.00000 0.00000 0.00000 0.00000 1.67340 A10 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A11 1.66838 0.00000 0.00000 0.00002 0.00002 1.66840 A12 1.63232 0.00000 0.00000 0.00004 0.00004 1.63235 A13 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A14 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A20 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A21 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 -0.00001 -0.00001 2.28110 A29 2.09580 0.00001 0.00000 0.00002 0.00002 2.09583 D1 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D2 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D3 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D4 -2.77947 0.00000 0.00000 0.00002 0.00002 -2.77945 D5 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D6 3.00283 0.00000 0.00000 0.00001 0.00001 3.00284 D7 -2.99131 0.00000 0.00000 0.00001 0.00001 -2.99131 D8 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01079 D9 -0.47625 0.00000 0.00000 0.00001 0.00001 -0.47624 D10 2.64962 0.00000 0.00000 0.00003 0.00003 2.64965 D11 3.04033 0.00000 0.00000 0.00003 0.00003 3.04037 D12 -0.11698 0.00000 0.00000 0.00004 0.00004 -0.11693 D13 2.91656 0.00000 0.00000 0.00000 0.00000 2.91656 D14 -0.06306 0.00000 0.00000 0.00002 0.00002 -0.06304 D15 -0.53177 0.00000 0.00000 -0.00006 -0.00006 -0.53182 D16 2.77180 0.00000 0.00000 -0.00004 -0.00004 2.77176 D17 1.16881 0.00000 0.00000 -0.00002 -0.00002 1.16879 D18 -1.81081 0.00000 0.00000 -0.00001 -0.00001 -1.81081 D19 0.51190 0.00000 0.00000 0.00007 0.00007 0.51197 D20 -2.61754 0.00000 0.00000 0.00010 0.00010 -2.61744 D21 -2.92510 0.00000 0.00000 0.00002 0.00002 -2.92508 D22 0.22864 0.00000 0.00000 0.00004 0.00004 0.22869 D23 -1.21237 0.00000 0.00000 0.00005 0.00005 -1.21232 D24 1.94137 0.00000 0.00000 0.00008 0.00008 1.94145 D25 -1.12034 0.00000 0.00000 -0.00003 -0.00003 -1.12037 D26 3.03359 0.00000 0.00000 -0.00004 -0.00004 3.03356 D27 0.97755 0.00000 0.00000 -0.00004 -0.00004 0.97751 D28 -0.01292 0.00000 0.00000 -0.00005 -0.00005 -0.01297 D29 -3.13845 0.00000 0.00000 -0.00006 -0.00006 -3.13851 D30 3.11606 0.00000 0.00000 -0.00008 -0.00008 3.11598 D31 -0.00947 0.00000 0.00000 -0.00009 -0.00009 -0.00956 D32 3.12219 0.00000 0.00000 -0.00002 -0.00002 3.12217 D33 -0.02152 0.00000 0.00000 -0.00002 -0.00002 -0.02154 D34 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00611 D35 3.13336 0.00000 0.00000 0.00001 0.00001 3.13336 D36 -3.13207 0.00000 0.00000 -0.00002 -0.00002 -3.13209 D37 0.01986 0.00000 0.00000 -0.00001 -0.00001 0.01985 D38 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D39 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D40 -1.84510 0.00001 0.00000 0.00010 0.00010 -1.84500 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-4.943102D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,18) 1.9179 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,12) 1.34 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,16) 1.08 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7079 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5005 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.443 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6327 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2526 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.971 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.5467 -DE/DX = 0.0 ! ! A9 A(4,3,18) 95.8788 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2155 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.5914 -DE/DX = 0.0 ! ! A12 A(9,3,18) 93.5249 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9563 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4217 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9609 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.1686 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.7078 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.1196 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2468 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.402 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3446 -DE/DX = 0.0 ! ! A22 A(10,11,15) 123.6917 -DE/DX = 0.0 ! ! A23 A(10,11,16) 123.2969 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0091 -DE/DX = 0.0 ! ! A25 A(9,12,13) 123.4154 -DE/DX = 0.0 ! ! A26 A(9,12,14) 123.5074 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6977 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.0807 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2326 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1641 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6483 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.2517 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2782 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0497 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3896 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6181 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.2872 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 151.8122 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1983 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -6.7023 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1065 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6129 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.468 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.8126 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 66.9677 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -103.7517 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.3297 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -149.9743 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.5956 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 13.1004 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -69.4639 -DE/DX = 0.0 ! ! D24 D(18,3,9,12) 111.2321 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -64.1906 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) 173.8122 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 56.0096 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.7401 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) -179.8199 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 178.5371 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -0.5427 -DE/DX = 0.0 ! ! D32 D(3,9,12,13) 178.8881 -DE/DX = 0.0 ! ! D33 D(3,9,12,14) -1.2328 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -0.351 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 179.5281 -DE/DX = 0.0 ! ! D36 D(2,10,11,15) -179.4544 -DE/DX = 0.0 ! ! D37 D(2,10,11,16) 1.1378 -DE/DX = 0.0 ! ! D38 D(9,10,11,15) -0.4295 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) -179.8373 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) -105.7164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362088 -1.215070 1.616099 2 6 0 0.222891 0.157187 1.467800 3 6 0 -0.702727 -1.507131 -0.517084 4 6 0 -0.120894 -2.078994 0.611863 5 1 0 0.945895 -1.626280 2.440173 6 1 0 0.093683 -3.141253 0.651508 7 1 0 -0.902378 -2.103536 -1.409429 8 1 0 0.673633 0.839415 2.189230 9 6 0 -1.410103 -0.203856 -0.397482 10 6 0 -0.900591 0.696539 0.670590 11 6 0 -1.419327 1.907359 0.923814 12 6 0 -2.437980 0.093372 -1.204130 13 1 0 -2.993919 1.019165 -1.144021 14 1 0 -2.795523 -0.565645 -1.982336 15 1 0 -2.243620 2.333134 0.371729 16 1 0 -1.046997 2.561780 1.698140 17 16 0 1.582091 0.347879 -0.410154 18 8 0 0.907518 -0.706559 -1.183806 19 8 0 1.651217 1.756735 -0.621590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401999 2.750725 0.000000 4 C 1.410009 2.418950 1.392867 0.000000 5 H 1.090423 2.156154 3.387849 2.164649 0.000000 6 H 2.170865 3.400402 2.161072 1.084440 2.494140 7 H 3.397361 3.828256 1.091714 2.167243 4.296897 8 H 2.155563 1.090443 3.837288 3.411227 2.493341 9 C 2.866657 2.505254 1.487687 2.489373 3.953012 10 C 2.478426 1.479411 2.511152 2.883567 3.454913 11 C 3.660910 2.460874 3.774712 4.204076 4.514446 12 C 4.184028 3.771407 2.458606 3.658673 5.262011 13 H 4.885985 4.232314 3.467677 4.575586 5.947013 14 H 4.831252 4.640770 2.722711 4.021658 5.889121 15 H 4.574705 3.466957 4.232255 4.902092 5.488936 16 H 4.031978 2.729054 4.645619 4.855352 4.697028 17 S 2.834946 2.326048 2.944977 3.135982 3.525112 18 O 2.897506 2.871548 1.917896 2.483069 3.739062 19 O 3.937097 2.994031 4.025519 4.401658 4.616997 6 7 8 9 10 6 H 0.000000 7 H 2.513256 0.000000 8 H 4.306583 4.908678 0.000000 9 C 3.462666 2.211471 3.481587 0.000000 10 C 3.964542 3.488109 2.192000 1.486974 0.000000 11 C 5.277484 4.668891 2.668757 2.490610 1.341378 12 C 4.507273 2.688238 4.664076 1.339984 2.498389 13 H 5.483274 3.767791 4.959215 2.135784 2.789072 14 H 4.681710 2.505460 5.604570 2.135894 3.495982 15 H 5.959042 4.965430 3.747648 2.778985 2.138103 16 H 5.909414 5.607412 2.483601 3.488871 2.134576 17 S 3.939103 3.630505 2.797088 3.042662 2.730070 18 O 3.155699 2.297427 3.717810 2.498476 2.945629 19 O 5.294996 4.695022 3.114138 3.642228 3.050487 11 12 13 14 15 11 C 0.000000 12 C 2.975962 0.000000 13 H 2.746665 1.081561 0.000000 14 H 4.056522 1.080623 1.803817 0.000000 15 H 1.079602 2.745477 2.141720 3.774804 0.000000 16 H 1.080035 4.055988 3.774658 5.136539 1.800986 17 S 3.635926 4.105622 4.682846 4.740230 4.380484 18 O 4.085198 3.439863 4.266254 3.790781 4.646407 19 O 3.440815 4.452826 4.732255 5.197940 4.060625 16 17 18 19 16 H 0.000000 17 S 4.032166 0.000000 18 O 4.775749 1.471538 0.000000 19 O 3.648233 1.426310 2.633818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216968 1.282765 1.585649 2 6 0 -0.270233 -0.097448 1.456671 3 6 0 0.904098 1.391541 -0.535901 4 6 0 0.394775 2.055703 0.577452 5 1 0 -0.747129 1.783743 2.396188 6 1 0 0.331162 3.138027 0.600656 7 1 0 1.196389 1.941029 -1.432823 8 1 0 -0.821095 -0.699130 2.180269 9 6 0 1.419779 0.003746 -0.389925 10 6 0 0.775871 -0.800651 0.682185 11 6 0 1.116173 -2.068501 0.957945 12 6 0 2.405377 -0.446473 -1.178249 13 1 0 2.824911 -1.440167 -1.098650 14 1 0 2.861399 0.144491 -1.959627 15 1 0 1.879071 -2.613717 0.422906 16 1 0 0.646206 -2.652895 1.735177 17 16 0 -1.619884 -0.122640 -0.437611 18 8 0 -0.794483 0.815353 -1.214984 19 8 0 -1.883768 -1.510757 -0.632176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954899 1.1016404 0.9364495 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28306 -0.16291 0.39602 -0.11295 2 1PX 0.00428 -0.03995 -0.03122 0.01927 0.03166 3 1PY -0.03262 0.04338 0.03445 0.00731 0.12226 4 1PZ -0.03771 0.08731 0.03375 -0.06431 -0.04833 5 2 C 1S 0.13613 -0.25194 -0.18783 0.16744 -0.33901 6 1PX 0.00151 -0.06307 -0.05362 -0.03936 -0.04866 7 1PY 0.01138 -0.07123 -0.01114 0.16974 0.05828 8 1PZ -0.05514 0.04925 0.02275 0.03358 0.00312 9 3 C 1S 0.08534 -0.30691 -0.16301 0.07352 0.37937 10 1PX -0.02478 0.03351 -0.03789 -0.08469 0.03942 11 1PY -0.03188 0.05140 0.02829 0.11766 -0.01502 12 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00061 13 4 C 1S 0.07804 -0.28543 -0.14941 0.33856 0.18680 14 1PX -0.00906 0.00759 -0.01283 -0.05065 0.06064 15 1PY -0.04381 0.11364 0.05611 -0.06451 -0.01346 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 17 5 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04954 18 6 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 19 7 H 1S 0.02076 -0.09668 -0.05224 0.00665 0.17539 20 8 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 21 9 C 1S 0.09644 -0.29673 -0.24427 -0.34324 0.25809 22 1PX -0.03862 0.04826 -0.00091 -0.09983 0.08182 23 1PY 0.00441 -0.03580 0.00904 0.13129 0.13769 24 1PZ 0.01846 -0.03499 -0.02841 0.05445 -0.14813 25 10 C 1S 0.12208 -0.26235 -0.25373 -0.26370 -0.35629 26 1PX -0.03358 0.00492 -0.00988 -0.11114 0.06798 27 1PY 0.03009 -0.07158 -0.01763 0.11337 0.12599 28 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13453 29 11 C 1S 0.04181 -0.10385 -0.14567 -0.28325 -0.36015 30 1PX -0.01341 0.01273 0.01488 -0.00352 0.05870 31 1PY 0.02798 -0.06515 -0.07022 -0.08497 -0.10815 32 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 33 12 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27123 34 1PX -0.01888 0.05783 0.04949 0.08635 -0.05892 35 1PY 0.00558 -0.02881 -0.01939 -0.01332 0.08019 36 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02174 37 13 H 1S 0.00938 -0.04276 -0.05451 -0.15693 0.07424 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 39 15 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11568 40 16 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 41 17 S 1S 0.61124 0.09344 0.11898 -0.00070 -0.01375 42 1PX 0.10421 -0.14127 0.14541 -0.02205 -0.02977 43 1PY -0.13468 -0.27095 0.30286 -0.02925 -0.03420 44 1PZ -0.12865 -0.01759 -0.14970 0.05175 -0.03985 45 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 -0.02006 0.00939 -0.03637 0.00885 -0.00191 47 1D-1 -0.01504 0.02116 -0.04635 0.00978 0.00683 48 1D+2 -0.05947 -0.04307 0.01943 -0.00414 -0.00795 49 1D-2 0.05840 0.00227 0.02862 -0.00222 0.00451 50 18 O 1S 0.37399 -0.27265 0.59734 -0.10084 0.01967 51 1PX -0.09394 -0.01976 -0.13303 0.02327 0.05901 52 1PY -0.16052 0.01286 -0.12030 0.03724 0.02315 53 1PZ 0.11541 -0.08209 0.09271 0.00979 0.00277 54 19 O 1S 0.47372 0.42959 -0.33877 0.05214 0.09466 55 1PX 0.07197 0.01593 -0.00633 -0.00252 -0.00487 56 1PY 0.25712 0.15230 -0.07580 0.01189 0.02036 57 1PZ 0.02070 0.02006 -0.03885 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.29883 0.26218 -0.04298 -0.15155 0.21144 2 1PX -0.07646 0.01653 -0.08194 0.01039 -0.11089 3 1PY 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1PY -0.10558 -0.14107 0.17720 0.00788 0.17910 24 1PZ -0.11527 -0.08504 -0.21663 -0.03609 -0.06269 25 10 C 1S -0.14364 -0.12559 -0.21662 -0.03472 -0.20506 26 1PX -0.04413 0.13571 -0.14328 -0.08776 0.13447 27 1PY 0.15776 -0.24442 -0.14887 -0.02410 -0.07249 28 1PZ -0.02109 0.00192 0.22552 0.04796 -0.10415 29 11 C 1S -0.31330 0.32632 0.18664 -0.00420 0.24493 30 1PX 0.01842 0.05538 -0.03905 -0.02797 0.09306 31 1PY -0.03381 -0.06701 -0.13314 -0.01889 -0.20263 32 1PZ 0.00026 -0.01790 0.10705 0.02073 0.00348 33 12 C 1S 0.37685 0.25398 0.17506 0.10572 -0.22436 34 1PX -0.01631 0.06090 0.11028 0.06738 -0.15779 35 1PY 0.00807 -0.06978 0.04451 -0.01534 0.12660 36 1PZ 0.01200 -0.02089 -0.14253 -0.05516 0.09116 37 13 H 1S 0.16067 0.17272 0.08386 0.07089 -0.19840 38 14 H 1S 0.16671 0.11900 0.18436 0.08556 -0.14790 39 15 H 1S -0.12193 0.20297 0.08705 -0.00999 0.20651 40 16 H 1S -0.13801 0.15016 0.18450 0.01919 0.16158 41 17 S 1S 0.04863 -0.00908 -0.07788 0.48626 0.16514 42 1PX 0.00664 -0.04608 -0.00324 0.00174 -0.02102 43 1PY 0.02471 0.02006 -0.01870 0.05945 0.01557 44 1PZ 0.02892 -0.06763 0.04457 0.06961 -0.00786 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 47 1D-1 -0.00380 -0.00578 0.00429 -0.00638 0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05033 0.05063 0.13593 -0.46265 -0.15591 51 1PX -0.06763 -0.08123 0.09720 -0.18365 -0.01980 52 1PY -0.04200 0.00062 0.08556 -0.16084 -0.08154 53 1PZ -0.00739 -0.02128 -0.03067 0.16084 0.04602 54 19 O 1S -0.05659 0.04159 0.08318 -0.46899 -0.14910 55 1PX -0.00089 -0.01636 -0.00748 0.04844 0.00602 56 1PY 0.00395 0.00394 -0.03587 0.22338 0.09511 57 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S 0.02568 -0.00260 0.16631 -0.06194 0.01402 2 1PX -0.13847 0.17873 -0.07019 -0.10983 0.13507 3 1PY 0.20487 0.20122 0.15763 0.16875 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-0.22171 -0.05161 0.07818 44 1PZ 0.22380 0.05494 -0.19165 0.01759 -0.04103 45 1D 0 -0.02785 -0.01572 0.01900 0.00639 0.01883 46 1D+1 0.00693 0.00165 -0.01652 -0.00018 0.00072 47 1D-1 -0.03850 -0.01423 0.04613 0.00329 -0.00693 48 1D+2 -0.01762 -0.01375 0.01094 -0.00042 0.02012 49 1D-2 0.04270 0.02791 -0.04998 -0.00845 0.00591 50 18 O 1S -0.03165 0.06164 -0.01909 0.03926 -0.03520 51 1PX -0.14940 -0.02172 0.22498 0.03980 -0.08639 52 1PY 0.22483 0.11540 -0.27639 -0.01796 -0.03497 53 1PZ 0.30933 0.03265 -0.14433 -0.08262 -0.03471 54 19 O 1S 0.15558 -0.02206 -0.11524 -0.02897 0.04480 55 1PX -0.18863 -0.15487 0.36821 0.03619 -0.13905 56 1PY -0.18129 0.07421 0.10703 0.03685 -0.07087 57 1PZ 0.18301 0.09335 -0.19439 0.02584 -0.06809 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44348 -0.43331 -0.42618 1 1 C 1S 0.01884 0.01849 -0.02197 -0.01485 -0.01093 2 1PX 0.12865 -0.08656 0.06712 0.07196 -0.16968 3 1PY 0.04817 0.24698 0.00818 0.03781 -0.07962 4 1PZ 0.11682 0.08673 0.19160 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0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612412 Mulliken charges: 1 1 C -0.005670 2 C -0.345788 3 C 0.122739 4 C -0.339783 5 H 0.136608 6 H 0.166725 7 H 0.143176 8 H 0.167765 9 C -0.021836 10 C 0.069560 11 C -0.358007 12 C -0.319880 13 H 0.161126 14 H 0.156598 15 H 0.158952 16 H 0.161016 17 S 1.169949 18 O -0.610839 19 O -0.612412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178023 3 C 0.265916 4 C -0.173058 9 C -0.021836 10 C 0.069560 11 C -0.038039 12 C -0.002156 17 S 1.169949 18 O -0.610839 19 O -0.612412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6161 Y= 1.0776 Z= 1.4844 Tot= 1.9350 N-N= 3.495548273933D+02 E-N=-6.274435089823D+02 KE=-3.453926815222D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168406 -0.927399 2 O -1.107198 -1.027404 3 O -1.071305 -0.931011 4 O -1.014354 -1.021957 5 O -0.990058 -1.003304 6 O -0.899026 -0.909160 7 O -0.848100 -0.862475 8 O -0.772123 -0.773508 9 O -0.748550 -0.638209 10 O -0.716587 -0.719271 11 O -0.633577 -0.629359 12 O -0.607323 -0.580560 13 O -0.601201 -0.604279 14 O -0.586703 -0.497758 15 O -0.546542 -0.405671 16 O -0.539329 -0.464977 17 O -0.525066 -0.511766 18 O -0.518667 -0.434558 19 O -0.510343 -0.528879 20 O -0.490993 -0.485149 21 O -0.471886 -0.380363 22 O -0.454004 -0.435144 23 O -0.443485 -0.394759 24 O -0.433310 -0.382308 25 O -0.426182 -0.355268 26 O -0.402675 -0.386097 27 O -0.369118 -0.361202 28 O -0.350108 -0.281334 29 O -0.307684 -0.336507 30 V -0.030771 -0.281992 31 V -0.015048 -0.177748 32 V 0.022351 -0.140856 33 V 0.028396 -0.244979 34 V 0.044691 -0.247387 35 V 0.084178 -0.212017 36 V 0.101585 -0.068010 37 V 0.133936 -0.221185 38 V 0.138733 -0.224530 39 V 0.152072 -0.239699 40 V 0.166333 -0.180797 41 V 0.173050 -0.214222 42 V 0.188409 -0.249074 43 V 0.195936 -0.212919 44 V 0.208028 -0.210088 45 V 0.209866 -0.233993 46 V 0.211690 -0.217184 47 V 0.214689 -0.225433 48 V 0.219737 -0.241865 49 V 0.222778 -0.243513 50 V 0.227003 -0.244670 51 V 0.228414 -0.232246 52 V 0.238942 -0.253143 53 V 0.275044 -0.067950 54 V 0.285029 -0.126673 55 V 0.290428 -0.107166 56 V 0.297711 -0.108783 57 V 0.326592 -0.045364 Total kinetic energy from orbitals=-3.453926815222D+01 1\1\GINC-CX1-141-14-2\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\27-Feb-2018\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full\\Title Card Required\\0,1\C,0.3620875814,-1.2 150704422,1.6160988655\C,0.2228907084,0.157187021,1.4678000987\C,-0.70 27271988,-1.5071312323,-0.5170837814\C,-0.1208935279,-2.0789935433,0.6 118627503\H,0.9458947144,-1.6262796496,2.4401734471\H,0.0936829578,-3. 141253255,0.6515080339\H,-0.9023778307,-2.1035355911,-1.4094293338\H,0 .6736326504,0.8394151962,2.1892303566\C,-1.4101028443,-0.2038558627,-0 .3974819803\C,-0.9005913904,0.6965391173,0.6705901343\C,-1.4193274167, 1.9073591033,0.9238143967\C,-2.4379795241,0.0933723693,-1.2041299913\H ,-2.9939191944,1.0191650874,-1.1440209547\H,-2.7955228216,-0.565644796 8,-1.9823361683\H,-2.2436195272,2.3331343992,0.3717294256\H,-1.0469971 913,2.5617797663,1.6981401566\S,1.5820906317,0.3478792384,-0.410154132 8\O,0.9075180693,-0.7065592371,-1.1838056325\O,1.6512171542,1.75673531 15,-0.6215896901\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0095354\RMSD =5.080e-09\RMSF=2.470e-06\Dipole=-0.1886679,-0.4464109,0.5871057\PG=C0 1 [X(C8H8O2S1)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 30.4 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 27 19:21:25 2018. 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3620875814,-1.2150704422,1.6160988655 C,0,0.2228907084,0.157187021,1.4678000987 C,0,-0.7027271988,-1.5071312323,-0.5170837814 C,0,-0.1208935279,-2.0789935433,0.6118627503 H,0,0.9458947144,-1.6262796496,2.4401734471 H,0,0.0936829578,-3.141253255,0.6515080339 H,0,-0.9023778307,-2.1035355911,-1.4094293338 H,0,0.6736326504,0.8394151962,2.1892303566 C,0,-1.4101028443,-0.2038558627,-0.3974819803 C,0,-0.9005913904,0.6965391173,0.6705901343 C,0,-1.4193274167,1.9073591033,0.9238143967 C,0,-2.4379795241,0.0933723693,-1.2041299913 H,0,-2.9939191944,1.0191650874,-1.1440209547 H,0,-2.7955228216,-0.5656447968,-1.9823361683 H,0,-2.2436195272,2.3331343992,0.3717294256 H,0,-1.0469971913,2.5617797663,1.6981401566 S,0,1.5820906317,0.3478792384,-0.4101541328 O,0,0.9075180693,-0.7065592371,-1.1838056325 O,0,1.6512171542,1.7567353115,-0.6215896901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.9179 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7079 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3792 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.443 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.6327 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.2526 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.971 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.5467 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 95.8788 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.2155 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 95.5914 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 93.5249 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9563 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4217 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9609 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.1686 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.7078 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 124.1196 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2468 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 121.402 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.3446 calculate D2E/DX2 analytically ! ! A22 A(10,11,15) 123.6917 calculate D2E/DX2 analytically ! ! A23 A(10,11,16) 123.2969 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 123.4154 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 123.5074 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6977 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 120.0807 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.2326 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 28.1641 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.6483 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -159.2517 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.2782 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.0497 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.3896 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.6181 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -27.2872 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 151.8122 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 174.1983 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) -6.7023 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.1065 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.6129 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -30.468 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 158.8126 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 66.9677 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -103.7517 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 29.3297 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -149.9743 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -167.5956 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 13.1004 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -69.4639 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,12) 111.2321 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -64.1906 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) 173.8122 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 56.0096 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -0.7401 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) -179.8199 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) 178.5371 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) -0.5427 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,13) 178.8881 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,14) -1.2328 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -0.351 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) 179.5281 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,15) -179.4544 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,16) 1.1378 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) -0.4295 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) -179.8373 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -105.7164 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 0.362088 -1.215070 1.616099 2 6 0 0.222891 0.157187 1.467800 3 6 0 -0.702727 -1.507131 -0.517084 4 6 0 -0.120894 -2.078994 0.611863 5 1 0 0.945895 -1.626280 2.440173 6 1 0 0.093683 -3.141253 0.651508 7 1 0 -0.902378 -2.103536 -1.409429 8 1 0 0.673633 0.839415 2.189230 9 6 0 -1.410103 -0.203856 -0.397482 10 6 0 -0.900591 0.696539 0.670590 11 6 0 -1.419327 1.907359 0.923814 12 6 0 -2.437980 0.093372 -1.204130 13 1 0 -2.993919 1.019165 -1.144021 14 1 0 -2.795523 -0.565645 -1.982336 15 1 0 -2.243620 2.333134 0.371729 16 1 0 -1.046997 2.561780 1.698140 17 16 0 1.582091 0.347879 -0.410154 18 8 0 0.907518 -0.706559 -1.183806 19 8 0 1.651217 1.756735 -0.621590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401999 2.750725 0.000000 4 C 1.410009 2.418950 1.392867 0.000000 5 H 1.090423 2.156154 3.387849 2.164649 0.000000 6 H 2.170865 3.400402 2.161072 1.084440 2.494140 7 H 3.397361 3.828256 1.091714 2.167243 4.296897 8 H 2.155563 1.090443 3.837288 3.411227 2.493341 9 C 2.866657 2.505254 1.487687 2.489373 3.953012 10 C 2.478426 1.479411 2.511152 2.883567 3.454913 11 C 3.660910 2.460874 3.774712 4.204076 4.514446 12 C 4.184028 3.771407 2.458606 3.658673 5.262011 13 H 4.885985 4.232314 3.467677 4.575586 5.947013 14 H 4.831252 4.640770 2.722711 4.021658 5.889121 15 H 4.574705 3.466957 4.232255 4.902092 5.488936 16 H 4.031978 2.729054 4.645619 4.855352 4.697028 17 S 2.834946 2.326048 2.944977 3.135982 3.525112 18 O 2.897506 2.871548 1.917896 2.483069 3.739062 19 O 3.937097 2.994031 4.025519 4.401658 4.616997 6 7 8 9 10 6 H 0.000000 7 H 2.513256 0.000000 8 H 4.306583 4.908678 0.000000 9 C 3.462666 2.211471 3.481587 0.000000 10 C 3.964542 3.488109 2.192000 1.486974 0.000000 11 C 5.277484 4.668891 2.668757 2.490610 1.341378 12 C 4.507273 2.688238 4.664076 1.339984 2.498389 13 H 5.483274 3.767791 4.959215 2.135784 2.789072 14 H 4.681710 2.505460 5.604570 2.135894 3.495982 15 H 5.959042 4.965430 3.747648 2.778985 2.138103 16 H 5.909414 5.607412 2.483601 3.488871 2.134576 17 S 3.939103 3.630505 2.797088 3.042662 2.730070 18 O 3.155699 2.297427 3.717810 2.498476 2.945629 19 O 5.294996 4.695022 3.114138 3.642228 3.050487 11 12 13 14 15 11 C 0.000000 12 C 2.975962 0.000000 13 H 2.746665 1.081561 0.000000 14 H 4.056522 1.080623 1.803817 0.000000 15 H 1.079602 2.745477 2.141720 3.774804 0.000000 16 H 1.080035 4.055988 3.774658 5.136539 1.800986 17 S 3.635926 4.105622 4.682846 4.740230 4.380484 18 O 4.085198 3.439863 4.266254 3.790781 4.646407 19 O 3.440815 4.452826 4.732255 5.197940 4.060625 16 17 18 19 16 H 0.000000 17 S 4.032166 0.000000 18 O 4.775749 1.471538 0.000000 19 O 3.648233 1.426310 2.633818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216968 1.282765 1.585649 2 6 0 -0.270233 -0.097448 1.456671 3 6 0 0.904098 1.391541 -0.535901 4 6 0 0.394775 2.055703 0.577452 5 1 0 -0.747129 1.783743 2.396188 6 1 0 0.331162 3.138027 0.600656 7 1 0 1.196389 1.941029 -1.432823 8 1 0 -0.821095 -0.699130 2.180269 9 6 0 1.419779 0.003746 -0.389925 10 6 0 0.775871 -0.800651 0.682185 11 6 0 1.116173 -2.068501 0.957945 12 6 0 2.405377 -0.446473 -1.178249 13 1 0 2.824911 -1.440167 -1.098650 14 1 0 2.861399 0.144491 -1.959627 15 1 0 1.879071 -2.613717 0.422906 16 1 0 0.646206 -2.652895 1.735177 17 16 0 -1.619884 -0.122640 -0.437611 18 8 0 -0.794483 0.815353 -1.214984 19 8 0 -1.883768 -1.510757 -0.632176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954899 1.1016404 0.9364495 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.410009730286 2.424074244715 2.996442866034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.510665983674 -0.184149292947 2.752710173777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.708497487638 2.629632080977 -1.012706995192 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.746017122509 3.884715852438 1.091226882992 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 H5 Shell 5 S 6 bf 17 - 17 -1.411869136474 3.370785107748 4.528139128116 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 H6 Shell 6 S 6 bf 18 - 18 0.625805170998 5.930011981316 1.135074832620 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 H7 Shell 7 S 6 bf 19 - 19 2.260847379504 3.668013560229 -2.707643068825 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 20 - 20 -1.551645032308 -1.321164843446 4.120111797738 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 C9 Shell 9 SP 6 bf 21 - 24 2.682992535943 0.007078879171 -0.736851575480 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 C10 Shell 10 SP 6 bf 25 - 28 1.466183293864 -1.513010388833 1.289142884117 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 29 - 32 2.109261691159 -3.908901111551 1.810252894234 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 C12 Shell 12 SP 6 bf 33 - 36 4.545503698258 -0.843711059133 -2.226568312130 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 H13 Shell 13 S 6 bf 37 - 37 5.338308251041 -2.721522056172 -2.076148131392 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 5.407259524364 0.273048861501 -3.703158901033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.550929817482 -4.939209269517 0.799175896831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.221151735117 -5.013245654469 3.279009977758 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.061136636034 -0.231756449556 -0.826965732612 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.501355478379 1.540793846336 -2.295986603776 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.559804799825 -2.854917561750 -1.194638736240 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 349.5548273933 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: "chk.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) = 0.953540156127E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28306 -0.16291 0.39602 -0.11295 2 1PX 0.00428 -0.03995 -0.03122 0.01927 0.03166 3 1PY -0.03262 0.04338 0.03445 0.00731 0.12226 4 1PZ -0.03771 0.08731 0.03375 -0.06431 -0.04833 5 2 C 1S 0.13613 -0.25194 -0.18783 0.16744 -0.33901 6 1PX 0.00151 -0.06307 -0.05362 -0.03936 -0.04866 7 1PY 0.01138 -0.07123 -0.01114 0.16974 0.05828 8 1PZ -0.05514 0.04925 0.02275 0.03358 0.00312 9 3 C 1S 0.08534 -0.30691 -0.16301 0.07352 0.37937 10 1PX -0.02478 0.03351 -0.03789 -0.08469 0.03942 11 1PY -0.03188 0.05140 0.02829 0.11766 -0.01502 12 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00061 13 4 C 1S 0.07804 -0.28543 -0.14941 0.33856 0.18680 14 1PX -0.00906 0.00759 -0.01283 -0.05065 0.06064 15 1PY -0.04381 0.11364 0.05611 -0.06451 -0.01346 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 17 5 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04954 18 6 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 19 7 H 1S 0.02076 -0.09668 -0.05224 0.00665 0.17539 20 8 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 21 9 C 1S 0.09644 -0.29673 -0.24427 -0.34324 0.25809 22 1PX -0.03862 0.04826 -0.00091 -0.09983 0.08182 23 1PY 0.00441 -0.03580 0.00904 0.13129 0.13769 24 1PZ 0.01846 -0.03499 -0.02841 0.05445 -0.14813 25 10 C 1S 0.12208 -0.26235 -0.25373 -0.26370 -0.35629 26 1PX -0.03358 0.00492 -0.00988 -0.11114 0.06798 27 1PY 0.03009 -0.07158 -0.01763 0.11337 0.12599 28 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13453 29 11 C 1S 0.04181 -0.10385 -0.14567 -0.28325 -0.36015 30 1PX -0.01341 0.01273 0.01488 -0.00352 0.05870 31 1PY 0.02798 -0.06515 -0.07022 -0.08497 -0.10815 32 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 33 12 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27123 34 1PX -0.01888 0.05783 0.04949 0.08635 -0.05892 35 1PY 0.00558 -0.02881 -0.01939 -0.01332 0.08019 36 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02174 37 13 H 1S 0.00938 -0.04276 -0.05451 -0.15693 0.07424 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 39 15 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11568 40 16 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 41 17 S 1S 0.61124 0.09344 0.11898 -0.00070 -0.01375 42 1PX 0.10421 -0.14127 0.14541 -0.02205 -0.02977 43 1PY -0.13468 -0.27095 0.30286 -0.02925 -0.03420 44 1PZ -0.12865 -0.01759 -0.14970 0.05175 -0.03985 45 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 -0.02006 0.00939 -0.03637 0.00885 -0.00191 47 1D-1 -0.01504 0.02116 -0.04635 0.00978 0.00683 48 1D+2 -0.05947 -0.04307 0.01943 -0.00414 -0.00795 49 1D-2 0.05840 0.00227 0.02862 -0.00222 0.00451 50 18 O 1S 0.37399 -0.27265 0.59734 -0.10084 0.01967 51 1PX -0.09394 -0.01976 -0.13303 0.02327 0.05901 52 1PY -0.16052 0.01286 -0.12030 0.03724 0.02315 53 1PZ 0.11541 -0.08209 0.09271 0.00979 0.00277 54 19 O 1S 0.47372 0.42959 -0.33877 0.05214 0.09466 55 1PX 0.07197 0.01593 -0.00633 -0.00252 -0.00487 56 1PY 0.25712 0.15230 -0.07580 0.01189 0.02036 57 1PZ 0.02070 0.02006 -0.03885 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.29883 0.26218 -0.04298 -0.15155 0.21144 2 1PX -0.07646 0.01653 -0.08194 0.01039 -0.11089 3 1PY 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1PY -0.10558 -0.14107 0.17720 0.00788 0.17910 24 1PZ -0.11527 -0.08504 -0.21663 -0.03609 -0.06269 25 10 C 1S -0.14364 -0.12559 -0.21662 -0.03472 -0.20506 26 1PX -0.04413 0.13571 -0.14328 -0.08776 0.13447 27 1PY 0.15776 -0.24442 -0.14887 -0.02410 -0.07249 28 1PZ -0.02109 0.00192 0.22552 0.04796 -0.10415 29 11 C 1S -0.31330 0.32632 0.18664 -0.00420 0.24493 30 1PX 0.01842 0.05538 -0.03905 -0.02797 0.09306 31 1PY -0.03381 -0.06701 -0.13314 -0.01889 -0.20263 32 1PZ 0.00026 -0.01790 0.10705 0.02073 0.00348 33 12 C 1S 0.37685 0.25398 0.17506 0.10572 -0.22436 34 1PX -0.01631 0.06090 0.11028 0.06738 -0.15779 35 1PY 0.00807 -0.06978 0.04451 -0.01534 0.12660 36 1PZ 0.01200 -0.02089 -0.14253 -0.05516 0.09116 37 13 H 1S 0.16067 0.17272 0.08386 0.07089 -0.19840 38 14 H 1S 0.16671 0.11900 0.18436 0.08556 -0.14790 39 15 H 1S -0.12193 0.20297 0.08705 -0.00999 0.20651 40 16 H 1S -0.13801 0.15016 0.18450 0.01919 0.16158 41 17 S 1S 0.04863 -0.00908 -0.07788 0.48626 0.16514 42 1PX 0.00664 -0.04608 -0.00324 0.00174 -0.02102 43 1PY 0.02471 0.02006 -0.01870 0.05945 0.01557 44 1PZ 0.02892 -0.06763 0.04457 0.06961 -0.00786 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 47 1D-1 -0.00380 -0.00578 0.00429 -0.00638 0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05033 0.05063 0.13593 -0.46265 -0.15591 51 1PX -0.06763 -0.08123 0.09720 -0.18365 -0.01980 52 1PY -0.04200 0.00062 0.08556 -0.16084 -0.08154 53 1PZ -0.00739 -0.02128 -0.03067 0.16084 0.04602 54 19 O 1S -0.05659 0.04159 0.08318 -0.46899 -0.14910 55 1PX -0.00089 -0.01636 -0.00748 0.04844 0.00602 56 1PY 0.00395 0.00394 -0.03587 0.22338 0.09511 57 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S 0.02568 -0.00260 0.16631 -0.06194 0.01402 2 1PX -0.13847 0.17873 -0.07019 -0.10983 0.13507 3 1PY 0.20487 0.20122 0.15763 0.16875 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-0.22171 -0.05161 0.07818 44 1PZ 0.22380 0.05494 -0.19165 0.01759 -0.04103 45 1D 0 -0.02785 -0.01572 0.01900 0.00639 0.01883 46 1D+1 0.00693 0.00165 -0.01652 -0.00018 0.00072 47 1D-1 -0.03850 -0.01423 0.04613 0.00329 -0.00693 48 1D+2 -0.01762 -0.01375 0.01094 -0.00042 0.02012 49 1D-2 0.04270 0.02791 -0.04998 -0.00845 0.00591 50 18 O 1S -0.03165 0.06164 -0.01909 0.03926 -0.03520 51 1PX -0.14940 -0.02172 0.22498 0.03980 -0.08639 52 1PY 0.22483 0.11540 -0.27639 -0.01796 -0.03497 53 1PZ 0.30933 0.03265 -0.14433 -0.08262 -0.03471 54 19 O 1S 0.15558 -0.02206 -0.11524 -0.02897 0.04480 55 1PX -0.18863 -0.15487 0.36821 0.03619 -0.13905 56 1PY -0.18129 0.07421 0.10703 0.03685 -0.07087 57 1PZ 0.18301 0.09335 -0.19439 0.02584 -0.06809 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44348 -0.43331 -0.42618 1 1 C 1S 0.01884 0.01849 -0.02197 -0.01485 -0.01093 2 1PX 0.12865 -0.08656 0.06712 0.07196 -0.16968 3 1PY 0.04817 0.24698 0.00818 0.03781 -0.07962 4 1PZ 0.11682 0.08673 0.19160 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0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612412 Mulliken charges: 1 1 C -0.005670 2 C -0.345788 3 C 0.122739 4 C -0.339783 5 H 0.136608 6 H 0.166725 7 H 0.143176 8 H 0.167765 9 C -0.021836 10 C 0.069560 11 C -0.358007 12 C -0.319880 13 H 0.161126 14 H 0.156598 15 H 0.158952 16 H 0.161016 17 S 1.169949 18 O -0.610839 19 O -0.612412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178023 3 C 0.265916 4 C -0.173058 9 C -0.021836 10 C 0.069560 11 C -0.038039 12 C -0.002156 17 S 1.169949 18 O -0.610839 19 O -0.612412 APT charges: 1 1 C 0.316013 2 C -0.604789 3 C 0.317489 4 C -0.749235 5 H 0.156112 6 H 0.217132 7 H 0.142624 8 H 0.180120 9 C -0.021272 10 C 0.124511 11 C -0.441868 12 C -0.384223 13 H 0.162700 14 H 0.211956 15 H 0.158400 16 H 0.213619 17 S 1.197293 18 O -0.518515 19 O -0.678063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472125 2 C -0.424669 3 C 0.460113 4 C -0.532103 9 C -0.021272 10 C 0.124511 11 C -0.069848 12 C -0.009567 17 S 1.197293 18 O -0.518515 19 O -0.678063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6161 Y= 1.0776 Z= 1.4844 Tot= 1.9350 N-N= 3.495548273933D+02 E-N=-6.274435090054D+02 KE=-3.453926815072D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168406 -0.927399 2 O -1.107198 -1.027404 3 O -1.071305 -0.931011 4 O -1.014354 -1.021957 5 O -0.990058 -1.003304 6 O -0.899026 -0.909160 7 O -0.848100 -0.862475 8 O -0.772123 -0.773508 9 O -0.748550 -0.638209 10 O -0.716587 -0.719271 11 O -0.633577 -0.629359 12 O -0.607323 -0.580560 13 O -0.601201 -0.604279 14 O -0.586703 -0.497758 15 O -0.546542 -0.405671 16 O -0.539329 -0.464977 17 O -0.525066 -0.511766 18 O -0.518667 -0.434558 19 O -0.510343 -0.528879 20 O -0.490993 -0.485149 21 O -0.471886 -0.380363 22 O -0.454004 -0.435144 23 O -0.443485 -0.394759 24 O -0.433310 -0.382308 25 O -0.426182 -0.355268 26 O -0.402675 -0.386097 27 O -0.369118 -0.361202 28 O -0.350108 -0.281334 29 O -0.307684 -0.336507 30 V -0.030771 -0.281992 31 V -0.015048 -0.177748 32 V 0.022351 -0.140856 33 V 0.028396 -0.244979 34 V 0.044691 -0.247387 35 V 0.084178 -0.212017 36 V 0.101585 -0.068010 37 V 0.133936 -0.221185 38 V 0.138733 -0.224530 39 V 0.152072 -0.239699 40 V 0.166333 -0.180797 41 V 0.173050 -0.214222 42 V 0.188409 -0.249074 43 V 0.195936 -0.212919 44 V 0.208028 -0.210088 45 V 0.209866 -0.233993 46 V 0.211690 -0.217184 47 V 0.214689 -0.225433 48 V 0.219737 -0.241865 49 V 0.222778 -0.243513 50 V 0.227003 -0.244670 51 V 0.228414 -0.232246 52 V 0.238942 -0.253143 53 V 0.275044 -0.067950 54 V 0.285029 -0.126673 55 V 0.290428 -0.107166 56 V 0.297711 -0.108783 57 V 0.326592 -0.045364 Total kinetic energy from orbitals=-3.453926815072D+01 Exact polarizability: 93.857 11.213 130.081 -19.081 -6.223 92.203 Approx polarizability: 69.759 17.924 123.293 -17.784 -5.508 75.217 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 --- -482.7981 -1.4149 -1.0305 -0.0441 0.0586 0.4866 Low frequencies --- 2.0925 53.3893 97.6049 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9071544 14.0312849 46.6132870 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 -- -482.7981 53.3893 97.6049 Red. masses -- 9.3137 4.0845 6.4757 Frc consts -- 1.2791 0.0069 0.0363 IR Inten -- 36.8304 0.2385 1.9953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.05 -0.04 -0.01 0.03 -0.07 -0.11 -0.02 2 6 0.24 0.05 0.29 -0.05 -0.01 0.01 -0.02 -0.11 -0.07 3 6 0.45 0.19 0.24 0.02 0.00 0.06 0.02 -0.01 0.03 4 6 0.07 0.02 -0.07 0.02 -0.01 0.07 -0.05 -0.06 0.03 5 1 -0.22 0.06 -0.16 -0.07 -0.02 0.01 -0.13 -0.16 -0.03 6 1 -0.28 0.01 -0.07 0.07 -0.01 0.10 -0.07 -0.07 0.07 7 1 0.31 0.08 0.14 0.06 0.03 0.08 0.03 0.03 0.06 8 1 0.11 -0.02 0.13 -0.08 -0.02 -0.03 -0.04 -0.16 -0.13 9 6 0.02 0.04 0.02 -0.07 -0.04 -0.02 0.06 0.00 0.00 10 6 0.01 0.02 0.00 0.01 0.01 0.07 0.11 -0.02 0.01 11 6 -0.01 0.00 -0.02 0.15 0.08 0.21 0.32 0.06 0.14 12 6 -0.02 -0.02 -0.01 -0.25 -0.14 -0.19 0.07 0.05 -0.02 13 1 -0.11 -0.06 -0.09 -0.35 -0.19 -0.28 0.10 0.06 -0.04 14 1 0.03 0.00 0.03 -0.32 -0.17 -0.25 0.04 0.07 -0.01 15 1 -0.05 -0.01 -0.06 0.21 0.10 0.28 0.45 0.16 0.24 16 1 0.01 0.01 0.00 0.21 0.12 0.28 0.38 0.05 0.17 17 16 -0.07 -0.02 -0.13 0.02 0.01 -0.04 -0.03 0.06 -0.05 18 8 -0.36 -0.13 -0.14 0.00 0.09 0.02 0.10 -0.09 -0.08 19 8 -0.04 -0.01 0.01 0.13 0.00 -0.14 -0.41 0.12 0.07 4 5 6 A A A Frequencies -- 146.6816 181.2374 222.1732 Red. masses -- 6.8155 10.3125 5.5516 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2161 0.3189 14.9189 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.04 0.12 0.16 0.09 0.03 -0.02 0.09 2 6 0.06 -0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 3 6 -0.04 -0.09 -0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 4 6 0.08 -0.05 -0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 5 1 0.18 0.04 -0.03 0.20 0.18 0.12 0.07 0.00 0.10 6 1 0.10 -0.04 -0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 7 1 -0.12 -0.16 -0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 8 1 0.07 0.03 0.04 0.18 0.20 0.24 0.30 -0.02 0.34 9 6 0.01 -0.07 -0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 10 6 0.04 -0.04 0.01 0.02 0.10 0.08 0.06 -0.05 0.12 11 6 0.14 0.02 0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 12 6 0.20 0.00 0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 13 1 0.32 0.06 0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 14 1 0.24 -0.01 0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 15 1 0.16 0.01 0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 16 1 0.21 0.07 0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 17 16 -0.14 0.01 0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 -0.25 0.14 0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 19 8 0.00 0.03 -0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8211 296.5586 327.8736 Red. masses -- 4.6259 11.4274 3.0696 Frc consts -- 0.1742 0.5921 0.1944 IR Inten -- 13.8967 40.5898 16.2510 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 2 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 3 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 4 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 5 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 6 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 7 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 8 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 9 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 10 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 11 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 12 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 13 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 14 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 15 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 16 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 19 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 335.0029 401.4620 427.4582 Red. masses -- 7.2828 2.5835 3.0200 Frc consts -- 0.4816 0.2453 0.3251 IR Inten -- 72.0978 0.0323 2.6794 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 2 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 3 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 4 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 5 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 6 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 7 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 8 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 9 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 10 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 11 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 12 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 13 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 14 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 15 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 16 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 19 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3145 490.9736 550.0948 Red. masses -- 2.7440 3.6164 3.3716 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1854 3.2476 3.2674 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 2 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 3 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 4 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 5 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 6 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 7 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 8 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 9 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 10 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 11 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 12 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 13 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 14 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 15 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 16 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8182 603.7315 720.9587 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4543 5.3318 5.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.01 0.05 0.03 -0.02 -0.02 -0.07 2 6 0.06 0.02 0.04 0.03 0.05 -0.03 0.02 -0.03 0.07 3 6 -0.05 -0.02 0.00 0.02 0.00 0.07 -0.07 -0.03 0.02 4 6 0.02 0.02 0.02 -0.04 0.05 0.02 0.04 0.05 0.02 5 1 -0.11 0.02 -0.05 0.01 0.00 0.07 -0.06 -0.02 -0.09 6 1 0.13 0.02 0.04 -0.03 0.05 -0.02 0.10 0.05 0.05 7 1 -0.08 -0.02 -0.01 0.13 0.04 0.13 -0.32 -0.15 -0.14 8 1 0.15 0.03 0.12 0.08 0.05 0.02 0.27 0.03 0.31 9 6 0.00 -0.01 -0.01 -0.05 -0.06 -0.07 0.24 0.09 0.20 10 6 -0.02 -0.02 -0.04 -0.04 -0.05 -0.06 -0.22 -0.08 -0.20 11 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.01 12 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 13 1 -0.20 -0.12 -0.20 0.48 0.21 0.43 0.06 0.00 0.00 14 1 0.24 0.09 0.20 -0.37 -0.21 -0.38 -0.30 -0.16 -0.31 15 1 0.43 0.19 0.42 0.21 0.07 0.19 -0.03 0.02 -0.03 16 1 -0.39 -0.18 -0.36 -0.12 -0.09 -0.13 0.30 0.17 0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3059 823.6072 840.7435 Red. masses -- 1.4031 5.1097 2.8435 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2620 0.7730 1.6253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 3 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 4 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 5 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 6 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 7 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 8 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 9 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 10 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 12 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 13 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 14 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 15 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 16 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1093 916.8082 947.1531 Red. masses -- 2.6354 1.4186 1.5576 Frc consts -- 1.1380 0.7025 0.8233 IR Inten -- 6.6294 2.7881 7.9030 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 2 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 3 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 4 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 5 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 6 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 7 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 8 1 -0.03 0.06 0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 9 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 10 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 11 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 12 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 13 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 14 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 15 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 16 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 17 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8967 980.5258 989.3762 Red. masses -- 1.5538 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4802 2.6673 47.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 4 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 5 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 6 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 7 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 8 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 9 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 10 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 11 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 12 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 13 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 14 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 15 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 16 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5607 1039.6133 1138.6236 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0364 102.9395 7.8815 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 0.05 -0.02 -0.11 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 5 1 0.03 -0.01 0.02 0.02 0.00 0.01 0.11 0.05 -0.10 6 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 7 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 8 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 9 6 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 10 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 11 6 0.11 0.05 0.11 0.04 0.02 0.04 0.01 0.01 -0.02 12 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 13 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 14 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 15 1 -0.45 -0.20 -0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 16 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1851 1168.0601 1182.6697 Red. masses -- 1.4810 9.6159 1.0941 Frc consts -- 1.1463 7.7298 0.9017 IR Inten -- 31.9853 180.9503 7.8185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 3 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 4 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 5 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 6 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 7 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 8 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 9 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 10 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 11 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 12 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 13 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 14 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 15 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 16 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 19 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9553 1305.8672 1328.8560 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3015 IR Inten -- 0.6708 15.7652 19.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 0.04 -0.02 0.02 -0.01 -0.03 2 6 0.03 0.01 -0.02 -0.05 0.05 0.05 0.02 0.03 -0.02 3 6 0.01 0.02 -0.04 0.02 -0.09 0.00 -0.01 -0.01 0.04 4 6 0.00 0.02 -0.01 0.02 0.01 -0.05 -0.01 -0.04 0.01 5 1 0.02 0.04 -0.02 -0.13 -0.39 0.15 0.02 -0.01 -0.03 6 1 -0.02 0.02 0.02 -0.19 -0.01 0.40 0.02 -0.03 -0.02 7 1 -0.25 0.55 0.21 -0.07 0.14 0.10 0.06 -0.16 -0.04 8 1 0.30 -0.56 -0.27 0.05 -0.17 -0.06 0.09 -0.11 -0.08 9 6 0.01 -0.11 0.06 0.02 0.04 -0.04 -0.02 0.08 -0.02 10 6 -0.08 0.00 0.08 0.03 0.02 -0.04 -0.06 0.03 0.05 11 6 0.02 0.02 -0.03 -0.01 0.00 0.01 0.00 0.03 -0.02 12 6 0.01 0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 13 1 -0.07 -0.02 0.08 -0.19 -0.07 0.23 0.32 0.12 -0.40 14 1 0.11 -0.11 -0.05 -0.24 0.30 0.09 0.25 -0.34 -0.09 15 1 -0.01 -0.08 0.06 -0.06 -0.26 0.19 -0.10 -0.41 0.31 16 1 -0.08 0.13 0.02 0.24 -0.31 -0.09 0.25 -0.32 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5235 1371.1353 1433.9805 Red. masses -- 1.3759 2.4257 4.2649 Frc consts -- 1.4655 2.6868 5.1671 IR Inten -- 4.7666 26.3465 10.1671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 2 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 3 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 4 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 5 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 6 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 7 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 8 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 9 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 10 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 11 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 12 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 13 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 14 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 15 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 16 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 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 -- 1491.2337 1600.3791 1761.1607 Red. masses -- 9.7044 8.6316 9.9171 Frc consts -- 12.7148 13.0253 18.1231 IR Inten -- 233.3433 50.8413 3.2547 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 -0.25 0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 0.05 -0.43 -0.05 0.04 -0.05 -0.03 3 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 -0.01 -0.01 0.01 4 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 5 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 6 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 8 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 9 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 10 6 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 11 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 12 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 13 1 0.02 0.03 -0.03 0.01 -0.04 0.03 0.03 -0.08 0.01 14 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.06 0.02 -0.07 15 1 0.01 0.07 -0.01 -0.05 0.00 0.04 0.19 -0.14 -0.14 16 1 0.01 -0.05 -0.01 0.03 0.00 -0.03 -0.11 -0.15 0.19 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6343 2723.0424 2728.1403 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6725 37.0342 40.8694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 6 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 8 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 9 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 12 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 13 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 14 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 15 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 16 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1241 2743.3513 2753.0328 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1950 23.7571 127.2267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 3 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 6 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 7 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 8 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 14 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 16 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0397 2779.5121 2788.2654 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3805 220.5295 122.7454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 6 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 7 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 8 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 12 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 13 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 14 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 15 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.43 -0.30 -0.30 16 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.095591638.230701927.21675 X 0.99026 -0.11580 -0.07725 Y 0.11429 0.99316 -0.02378 Z 0.07947 0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10164 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36996 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.43 211.04 260.76 319.66 (Kelvin) 363.75 426.68 471.74 481.99 577.61 615.02 655.10 706.40 791.46 858.69 868.63 1037.30 1121.25 1184.99 1209.64 1231.75 1319.08 1362.74 1366.69 1410.76 1423.49 1479.87 1495.77 1638.22 1649.10 1680.58 1701.60 1789.77 1878.85 1911.92 1934.47 1972.76 2063.18 2145.55 2302.59 2533.91 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115977D-43 -43.935628 -101.165523 Total V=0 0.276631D+17 16.441900 37.858874 Vib (Bot) 0.180455D-57 -57.743632 -132.959627 Vib (Bot) 1 0.387068D+01 0.587787 1.353429 Vib (Bot) 2 0.210360D+01 0.322963 0.743650 Vib (Bot) 3 0.138369D+01 0.141037 0.324750 Vib (Bot) 4 0.110774D+01 0.044440 0.102326 Vib (Bot) 5 0.889499D+00 -0.050855 -0.117097 Vib (Bot) 6 0.770939D+00 -0.112980 -0.260146 Vib (Bot) 7 0.642516D+00 -0.192116 -0.442364 Vib (Bot) 8 0.570616D+00 -0.243656 -0.561038 Vib (Bot) 9 0.556020D+00 -0.254909 -0.586950 Vib (Bot) 10 0.443493D+00 -0.353114 -0.813074 Vib (Bot) 11 0.408423D+00 -0.388890 -0.895452 Vib (Bot) 12 0.375006D+00 -0.425962 -0.980814 Vib (Bot) 13 0.337422D+00 -0.471827 -1.086422 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254366 Vib (Bot) 15 0.251011D+00 -0.600306 -1.382257 Vib (Bot) 16 0.246378D+00 -0.608397 -1.400887 Vib (V=0) 0.430424D+03 2.633896 6.064770 Vib (V=0) 1 0.440284D+01 0.643733 1.482249 Vib (V=0) 2 0.266221D+01 0.425242 0.979155 Vib (V=0) 3 0.197125D+01 0.294742 0.678669 Vib (V=0) 4 0.171536D+01 0.234355 0.539623 Vib (V=0) 5 0.152040D+01 0.181957 0.418971 Vib (V=0) 6 0.141888D+01 0.151947 0.349870 Vib (V=0) 7 0.131414D+01 0.118642 0.273184 Vib (V=0) 8 0.125868D+01 0.099917 0.230068 Vib (V=0) 9 0.124777D+01 0.096134 0.221357 Vib (V=0) 10 0.116835D+01 0.067571 0.155589 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750740D+06 5.875490 13.528815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 0.000002185 0.000002473 2 6 -0.000001018 0.000001995 0.000000377 3 6 0.000000800 -0.000000389 -0.000001923 4 6 -0.000003739 -0.000003084 -0.000003026 5 1 -0.000000390 0.000000075 0.000000444 6 1 0.000000207 -0.000000001 0.000000059 7 1 -0.000001273 -0.000000155 0.000000351 8 1 -0.000000385 0.000000026 0.000000710 9 6 -0.000000499 -0.000000036 0.000000587 10 6 -0.000000800 0.000000004 0.000000779 11 6 0.000000108 -0.000000120 -0.000000150 12 6 -0.000000230 -0.000000220 0.000000320 13 1 0.000000029 0.000000034 -0.000000041 14 1 -0.000000020 -0.000000024 0.000000024 15 1 0.000000049 0.000000038 -0.000000074 16 1 -0.000000038 -0.000000023 0.000000049 17 16 0.000001122 -0.000008364 -0.000008269 18 8 0.000005457 0.000007906 0.000006437 19 8 -0.000002474 0.000000151 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008364 RMS 0.000002471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010394 RMS 0.000001802 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05445 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22373 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44802 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76644 Eigenvalues --- 0.81665 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D2 R2 1 -0.76462 0.23250 -0.18914 0.18349 -0.16936 D4 R6 R1 D15 D10 1 0.16462 0.16224 0.15557 -0.15019 -0.14114 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66453 0.00001 0.00000 0.00001 0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R9 3.62430 0.00000 0.00000 -0.00005 -0.00005 3.62425 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78080 -0.00001 0.00000 -0.00001 -0.00001 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A8 2.08648 0.00000 0.00000 -0.00002 -0.00002 2.08647 A9 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67340 A10 2.04580 0.00000 0.00000 0.00000 0.00000 2.04579 A11 1.66838 0.00000 0.00000 0.00002 0.00002 1.66841 A12 1.63232 0.00000 0.00000 0.00004 0.00004 1.63235 A13 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A14 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A20 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A21 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 -0.00002 -0.00002 2.28108 A29 2.09580 0.00001 0.00000 0.00002 0.00002 2.09583 D1 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D2 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D3 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D4 -2.77947 0.00000 0.00000 0.00002 0.00002 -2.77944 D5 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D6 3.00283 0.00000 0.00000 0.00001 0.00001 3.00284 D7 -2.99131 0.00000 0.00000 0.00000 0.00000 -2.99131 D8 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D9 -0.47625 0.00000 0.00000 0.00000 0.00000 -0.47625 D10 2.64962 0.00000 0.00000 0.00001 0.00001 2.64963 D11 3.04033 0.00000 0.00000 0.00002 0.00002 3.04035 D12 -0.11698 0.00000 0.00000 0.00003 0.00003 -0.11695 D13 2.91656 0.00000 0.00000 0.00001 0.00001 2.91657 D14 -0.06306 0.00000 0.00000 0.00003 0.00003 -0.06303 D15 -0.53177 0.00000 0.00000 -0.00005 -0.00005 -0.53181 D16 2.77180 0.00000 0.00000 -0.00003 -0.00003 2.77177 D17 1.16881 0.00000 0.00000 -0.00001 -0.00001 1.16880 D18 -1.81081 0.00000 0.00000 0.00001 0.00001 -1.81080 D19 0.51190 0.00000 0.00000 0.00005 0.00005 0.51195 D20 -2.61754 0.00000 0.00000 0.00006 0.00006 -2.61748 D21 -2.92510 0.00000 0.00000 -0.00001 -0.00001 -2.92510 D22 0.22864 0.00000 0.00000 0.00001 0.00001 0.22865 D23 -1.21237 0.00000 0.00000 0.00004 0.00004 -1.21234 D24 1.94137 0.00000 0.00000 0.00005 0.00005 1.94142 D25 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12037 D26 3.03359 0.00000 0.00000 -0.00004 -0.00004 3.03355 D27 0.97755 0.00000 0.00000 -0.00005 -0.00005 0.97750 D28 -0.01292 0.00000 0.00000 -0.00002 -0.00002 -0.01294 D29 -3.13845 0.00000 0.00000 -0.00003 -0.00003 -3.13848 D30 3.11606 0.00000 0.00000 -0.00004 -0.00004 3.11602 D31 -0.00947 0.00000 0.00000 -0.00005 -0.00005 -0.00952 D32 3.12219 0.00000 0.00000 -0.00001 -0.00001 3.12218 D33 -0.02152 0.00000 0.00000 -0.00001 -0.00001 -0.02153 D34 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D35 3.13336 0.00000 0.00000 0.00001 0.00001 3.13336 D36 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D37 0.01986 0.00000 0.00000 -0.00001 -0.00001 0.01985 D38 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D39 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D40 -1.84510 0.00001 0.00000 0.00015 0.00015 -1.84495 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-5.966455D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,18) 1.9179 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,12) 1.34 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,16) 1.08 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7079 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5005 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.443 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6327 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2526 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.971 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.5467 -DE/DX = 0.0 ! ! A9 A(4,3,18) 95.8788 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2155 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.5914 -DE/DX = 0.0 ! ! A12 A(9,3,18) 93.5249 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9563 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4217 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9609 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.1686 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.7078 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.1196 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2468 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.402 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3446 -DE/DX = 0.0 ! ! A22 A(10,11,15) 123.6917 -DE/DX = 0.0 ! ! A23 A(10,11,16) 123.2969 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0091 -DE/DX = 0.0 ! ! A25 A(9,12,13) 123.4154 -DE/DX = 0.0 ! ! A26 A(9,12,14) 123.5074 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6977 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.0807 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2326 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1641 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6483 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.2517 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2782 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0497 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3896 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6181 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.2872 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 151.8122 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1983 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -6.7023 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1065 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6129 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.468 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.8126 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 66.9677 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -103.7517 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.3297 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -149.9743 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.5956 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 13.1004 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -69.4639 -DE/DX = 0.0 ! ! D24 D(18,3,9,12) 111.2321 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -64.1906 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) 173.8122 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 56.0096 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.7401 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) -179.8199 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 178.5371 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -0.5427 -DE/DX = 0.0 ! ! D32 D(3,9,12,13) 178.8881 -DE/DX = 0.0 ! ! D33 D(3,9,12,14) -1.2328 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -0.351 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 179.5281 -DE/DX = 0.0 ! ! D36 D(2,10,11,15) -179.4544 -DE/DX = 0.0 ! ! D37 D(2,10,11,16) 1.1378 -DE/DX = 0.0 ! ! D38 D(9,10,11,15) -0.4295 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) -179.8373 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 27 19:21:30 2018.