Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039084/Gau-102277.inp" -scrdir="/home/scan-user-1/run/10039084/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 102278. 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 20-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.370197.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71795 -1.14508 -0.44268 C -1.55857 -1.55535 0.12569 C -0.58 -0.60196 0.64063 C -0.88762 0.81713 0.51013 C -2.13785 1.19403 -0.13889 C -3.01714 0.26405 -0.58261 H -3.45584 -1.8584 -0.81047 H -1.32439 -2.61353 0.23518 H -2.3407 2.26062 -0.24254 H -3.95834 0.54158 -1.05188 O 1.45435 1.18142 -0.56989 S 1.98245 -0.17536 -0.59965 O 3.25799 -0.63864 -0.15084 C 0.03987 1.77191 0.84104 H -0.07339 2.80978 0.55014 H 0.86726 1.60334 1.52058 C 0.64476 -1.03375 1.09036 H 1.25058 -0.46062 1.78574 H 0.90389 -2.08523 1.11151 Add virtual bond connecting atoms C14 and O11 Dist= 3.94D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4473 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.46 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4579 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3716 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4562 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0833 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.212 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4294 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0858 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8167 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5061 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6771 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5852 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.353 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0522 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5563 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.5007 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5442 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1858 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.8833 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4788 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6609 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0345 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3013 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1699 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9699 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.86 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.6106 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 107.0543 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.2564 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 95.6481 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.085 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9991 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.2417 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3906 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7484 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.6414 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.4938 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1772 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9857 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8779 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0408 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2733 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5946 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7797 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3524 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6022 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.4639 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4871 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.6511 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8041 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1255 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.9786 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.3427 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -157.5831 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.3472 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 29.8441 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.9199 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.7172 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9313 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0708 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.5776 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.383 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.0072 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.8619 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.7626 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.1384 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 164.9925 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1986 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9387 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4773 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3853 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -103.8924 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -76.1529 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -57.1394 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 179.0203 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717945 -1.145084 -0.442681 2 6 0 -1.558568 -1.555354 0.125690 3 6 0 -0.580000 -0.601956 0.640630 4 6 0 -0.887618 0.817134 0.510128 5 6 0 -2.137850 1.194029 -0.138893 6 6 0 -3.017141 0.264053 -0.582609 7 1 0 -3.455838 -1.858396 -0.810467 8 1 0 -1.324394 -2.613525 0.235182 9 1 0 -2.340697 2.260618 -0.242544 10 1 0 -3.958340 0.541581 -1.051884 11 8 0 1.454346 1.181423 -0.569894 12 16 0 1.982448 -0.175361 -0.599651 13 8 0 3.257994 -0.638635 -0.150836 14 6 0 0.039871 1.771914 0.841037 15 1 0 -0.073389 2.809784 0.550135 16 1 0 0.867264 1.603336 1.520584 17 6 0 0.644756 -1.033748 1.090364 18 1 0 1.250582 -0.460620 1.785741 19 1 0 0.903894 -2.085228 1.111513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354814 0.000000 3 C 2.457511 1.460043 0.000000 4 C 2.847497 2.495329 1.457901 0.000000 5 C 2.429042 2.822176 2.502022 1.458204 0.000000 6 C 1.447330 2.437081 2.861108 2.456591 1.354582 7 H 1.090214 2.137255 3.457567 3.936774 3.391961 8 H 2.134901 1.089290 2.182870 3.469264 3.911408 9 H 3.432372 3.912667 3.474821 2.182109 1.090643 10 H 2.180492 3.397458 3.947843 3.456175 2.138557 11 O 4.778790 4.129338 2.963844 2.604602 3.617982 12 S 4.801947 3.869017 2.878614 3.233254 4.366278 13 O 6.004458 4.910816 3.918924 4.443224 5.698590 14 C 4.214541 3.759979 2.461638 1.371620 2.456966 15 H 4.860076 4.630371 3.450335 2.152957 2.710613 16 H 4.925642 4.219919 2.780684 2.172267 3.457182 17 C 3.697348 2.461159 1.374312 2.471964 3.770538 18 H 4.602560 3.441734 2.163859 2.798525 4.233621 19 H 4.051803 2.704872 2.150295 3.463363 4.644270 6 7 8 9 10 6 C 0.000000 7 H 2.179258 0.000000 8 H 3.437242 2.491316 0.000000 9 H 2.135297 4.304922 5.001836 0.000000 10 H 1.087702 2.463875 4.306844 2.495373 0.000000 11 O 4.564639 5.779990 4.771915 3.959062 5.471643 12 S 5.018891 5.696666 4.192469 4.975048 6.000957 13 O 6.354415 6.855543 5.004746 6.305507 7.367515 14 C 3.694013 5.303451 4.632532 2.660843 4.591575 15 H 4.053336 5.923184 5.574629 2.463861 4.775359 16 H 4.615810 6.008877 4.923164 3.719093 5.570581 17 C 4.229966 4.594352 2.665442 4.641381 5.315955 18 H 4.934338 5.553779 3.697260 4.941291 6.015762 19 H 4.874801 4.769981 2.452003 5.589921 5.934790 11 12 13 14 15 11 O 0.000000 12 S 1.456242 0.000000 13 O 2.596414 1.429362 0.000000 14 C 2.083302 3.105007 4.141361 0.000000 15 H 2.497999 3.802573 4.845727 1.083802 0.000000 16 H 2.211962 2.983755 3.679085 1.083874 1.811661 17 C 2.884246 2.320000 2.919881 2.880935 3.947191 18 H 2.878687 2.511393 2.794946 2.709704 3.738337 19 H 3.714988 2.781897 3.037753 3.961974 5.023084 16 17 18 19 16 H 0.000000 17 C 2.681196 0.000000 18 H 2.115929 1.085841 0.000000 19 H 3.711359 1.083148 1.792799 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717945 -1.145084 -0.442681 2 6 0 -1.558568 -1.555354 0.125690 3 6 0 -0.580000 -0.601956 0.640630 4 6 0 -0.887618 0.817134 0.510128 5 6 0 -2.137850 1.194029 -0.138893 6 6 0 -3.017141 0.264053 -0.582609 7 1 0 -3.455838 -1.858396 -0.810467 8 1 0 -1.324394 -2.613525 0.235182 9 1 0 -2.340697 2.260618 -0.242544 10 1 0 -3.958340 0.541581 -1.051884 11 8 0 1.454346 1.181423 -0.569894 12 16 0 1.982448 -0.175361 -0.599651 13 8 0 3.257994 -0.638635 -0.150836 14 6 0 0.039871 1.771914 0.841037 15 1 0 -0.073389 2.809784 0.550135 16 1 0 0.867264 1.603336 1.520584 17 6 0 0.644756 -1.033748 1.090364 18 1 0 1.250582 -0.460620 1.785741 19 1 0 0.903894 -2.085228 1.111513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0233778 0.6911878 0.5916976 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.136171539709 -2.163895654799 -0.836545854232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.945266469574 -2.939193438872 0.237519677642 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 -1.096041075836 -1.137532191167 1.210615252511 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.677355040897 1.544159225235 0.964002212717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.039951174332 2.256387387362 -0.262469731775 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.701570229936 0.498987318539 -1.100971452554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.530587128817 -3.511860081683 -1.531560669741 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.502741599325 -4.938846799031 0.444429571384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.423276595152 4.271948466334 -0.458341735175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.480178613936 1.023439105726 -1.987772683564 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 O11 Shell 11 SP 6 bf 29 - 32 2.748315483017 2.232565984521 -1.076943584775 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 S12 Shell 12 SPD 6 bf 33 - 41 3.746283816353 -0.331384125690 -1.133176165311 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 O13 Shell 13 SP 6 bf 42 - 45 6.156716488773 -1.206844938033 -0.285038730980 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.075345031513 3.348432067562 1.589329597624 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -0.138685490365 5.309722113815 1.039604486115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.638891228530 3.029865927194 2.873487322048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.218412402046 -1.953500652249 2.060489345158 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.363257548880 -0.870445611401 3.374561434265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.708112394574 -3.940509851483 2.100455163142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4363616088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371202091111E-02 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=7.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.30D-04 Max=5.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=7.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=2.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.03D-06 Max=9.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.76D-07 Max=5.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.56D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.29D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.44D-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 -- -1.16708 -1.10226 -1.07805 -1.01894 -0.99304 Alpha occ. eigenvalues -- -0.90619 -0.84994 -0.77679 -0.74778 -0.71660 Alpha occ. eigenvalues -- -0.63745 -0.61405 -0.59418 -0.56119 -0.54470 Alpha occ. eigenvalues -- -0.53951 -0.53219 -0.51810 -0.51382 -0.49700 Alpha occ. eigenvalues -- -0.48159 -0.45853 -0.44281 -0.43709 -0.42650 Alpha occ. eigenvalues -- -0.40180 -0.38051 -0.34371 -0.31264 Alpha virt. eigenvalues -- -0.04030 -0.01216 0.02326 0.03027 0.04091 Alpha virt. eigenvalues -- 0.08810 0.10072 0.13806 0.13944 0.15557 Alpha virt. eigenvalues -- 0.16486 0.17848 0.18431 0.18896 0.20221 Alpha virt. eigenvalues -- 0.20489 0.20905 0.20995 0.21156 0.21887 Alpha virt. eigenvalues -- 0.22060 0.22204 0.23384 0.27877 0.28813 Alpha virt. eigenvalues -- 0.29429 0.29925 0.33064 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16708 -1.10226 -1.07805 -1.01894 -0.99304 1 1 C 1S 0.00926 0.29774 -0.15673 0.37485 -0.14821 2 1PX 0.00584 0.08433 -0.03320 0.01547 -0.09641 3 1PY 0.00259 0.06614 -0.03131 0.06198 0.10101 4 1PZ 0.00250 0.04177 -0.01716 0.00829 -0.04648 5 2 C 1S 0.02244 0.32035 -0.13766 0.15252 -0.36904 6 1PX 0.01069 -0.01089 0.02727 -0.16222 -0.04667 7 1PY 0.00961 0.11474 -0.04041 0.01395 -0.01382 8 1PZ 0.00343 -0.00504 0.01114 -0.07842 -0.02217 9 3 C 1S 0.07209 0.39203 -0.08288 -0.27001 -0.32015 10 1PX 0.03054 -0.04588 0.05037 -0.15004 -0.04459 11 1PY 0.00835 0.04437 0.00916 -0.07330 0.19050 12 1PZ -0.00187 -0.03518 0.01621 -0.06287 -0.00558 13 4 C 1S 0.05042 0.39156 -0.07104 -0.29705 0.27651 14 1PX 0.02151 -0.01672 0.05506 -0.17088 -0.05234 15 1PY -0.01229 -0.06066 0.02519 -0.02931 0.20609 16 1PZ 0.00202 -0.02412 0.01533 -0.07220 -0.03545 17 5 C 1S 0.01381 0.32008 -0.13186 0.12386 0.39238 18 1PX 0.00769 0.03556 0.01111 -0.14052 0.02488 19 1PY -0.00534 -0.10436 0.04910 -0.09096 0.00509 20 1PZ 0.00277 0.01681 0.00325 -0.06900 0.01276 21 6 C 1S 0.00793 0.29163 -0.15244 0.35472 0.19514 22 1PX 0.00529 0.10320 -0.04242 0.03777 0.05194 23 1PY -0.00085 -0.02011 0.01392 -0.06076 0.13294 24 1PZ 0.00228 0.05112 -0.02172 0.01885 0.02685 25 7 H 1S 0.00173 0.08594 -0.04963 0.14469 -0.06059 26 8 H 1S 0.00848 0.09751 -0.04234 0.04018 -0.16968 27 9 H 1S 0.00392 0.09937 -0.03940 0.02647 0.18082 28 10 H 1S 0.00138 0.08294 -0.04754 0.13482 0.07853 29 11 O 1S 0.40158 0.13845 0.59966 0.16119 0.03540 30 1PX 0.10492 -0.02232 0.04689 0.06573 -0.01539 31 1PY -0.21381 -0.03517 -0.17783 -0.05520 0.01392 32 1PZ 0.02018 0.01673 -0.00324 -0.04567 0.01498 33 12 S 1S 0.62382 -0.04113 0.03967 0.03874 -0.00754 34 1PX 0.15130 -0.14279 -0.29551 0.00582 0.04086 35 1PY 0.12693 0.07641 0.32055 0.09390 0.02093 36 1PZ 0.11780 -0.00919 -0.06301 -0.04920 -0.01594 37 1D 0 -0.05406 0.00408 -0.01152 -0.01173 -0.00351 38 1D+1 0.03084 -0.01552 -0.02817 0.00340 0.00525 39 1D-1 -0.01229 0.00568 0.01236 -0.00028 0.00213 40 1D+2 0.00657 -0.02131 -0.07398 -0.01847 0.00285 41 1D-2 -0.07294 0.00663 -0.00911 -0.01140 -0.00644 42 13 O 1S 0.47504 -0.22223 -0.50749 -0.03681 0.05104 43 1PX -0.23728 0.06910 0.14003 0.01081 -0.00423 44 1PY 0.11330 -0.02406 -0.02381 0.01256 0.01023 45 1PZ -0.07054 0.03101 0.05355 -0.00952 -0.00969 46 14 C 1S 0.04135 0.20195 0.01829 -0.35192 0.29693 47 1PX 0.00674 -0.05877 0.03319 0.04944 -0.08984 48 1PY -0.02466 -0.08037 -0.00464 0.08828 -0.01654 49 1PZ -0.00393 -0.02696 -0.00730 0.00420 -0.03587 50 15 H 1S 0.00989 0.06760 0.00561 -0.12356 0.14019 51 16 H 1S 0.03169 0.07714 0.02286 -0.15431 0.08991 52 17 C 1S 0.09845 0.17693 -0.01697 -0.29770 -0.30779 53 1PX 0.01559 -0.09519 0.01284 0.07359 0.10440 54 1PY 0.02929 0.04383 0.01311 -0.06280 0.01491 55 1PZ -0.02872 -0.03430 0.00190 0.01696 0.03863 56 18 H 1S 0.05768 0.06326 -0.00118 -0.13515 -0.09516 57 19 H 1S 0.03594 0.05469 -0.01544 -0.10025 -0.13840 6 7 8 9 10 O O O O O Eigenvalues -- -0.90619 -0.84994 -0.77679 -0.74778 -0.71660 1 1 C 1S 0.30792 0.26620 0.10464 0.15142 -0.18769 2 1PX 0.08637 -0.18424 -0.14955 -0.00219 0.05220 3 1PY -0.16005 0.08610 0.17056 -0.11843 0.12564 4 1PZ 0.04190 -0.09268 -0.07138 -0.00440 0.02491 5 2 C 1S 0.26798 -0.20822 -0.29796 -0.05453 0.12503 6 1PX -0.17825 -0.11941 -0.02554 -0.17069 0.18874 7 1PY -0.03428 -0.05343 0.20066 -0.04490 0.03989 8 1PZ -0.08610 -0.06461 -0.00732 -0.09271 0.08958 9 3 C 1S -0.15224 -0.16755 0.20123 -0.16479 0.12560 10 1PX -0.14928 0.23900 -0.02411 0.05150 -0.10647 11 1PY 0.04144 -0.02996 0.31742 0.10574 -0.10368 12 1PZ -0.05963 0.10381 0.00240 0.00021 -0.07737 13 4 C 1S 0.10491 -0.20108 0.22538 0.14804 -0.15070 14 1PX 0.14433 0.18293 0.10619 -0.09367 0.12243 15 1PY 0.13599 0.11427 -0.28308 0.08012 -0.05918 16 1PZ 0.06211 0.08203 0.06120 -0.03939 0.06590 17 5 C 1S -0.29634 -0.17100 -0.28366 0.08125 -0.10743 18 1PX 0.14328 -0.15724 0.06752 0.16336 -0.18940 19 1PY 0.05055 -0.02331 -0.18801 0.05838 -0.06599 20 1PZ 0.06942 -0.08359 0.03631 0.08565 -0.09702 21 6 C 1S -0.25293 0.30913 0.09990 -0.17381 0.18370 22 1PX -0.03429 -0.12602 -0.06215 0.06101 -0.07313 23 1PY -0.20873 -0.13745 -0.22832 -0.07445 0.10200 24 1PZ -0.01904 -0.06552 -0.03093 0.03045 -0.03733 25 7 H 1S 0.15548 0.17752 0.05584 0.11686 -0.16387 26 8 H 1S 0.11174 -0.07979 -0.25503 -0.02627 0.06323 27 9 H 1S -0.12274 -0.06639 -0.24935 0.04776 -0.06166 28 10 H 1S -0.12170 0.19770 0.05108 -0.12957 0.14845 29 11 O 1S 0.05180 -0.05038 -0.03051 -0.40177 -0.31565 30 1PX -0.02991 -0.04666 0.00783 0.08370 0.05992 31 1PY 0.03591 0.01968 -0.03216 -0.24126 -0.17010 32 1PZ 0.03123 0.06603 -0.01923 -0.03613 0.01685 33 12 S 1S -0.03781 0.01668 0.00121 0.40470 0.32853 34 1PX 0.04625 -0.04784 0.00718 -0.07654 -0.00869 35 1PY 0.02047 -0.04818 0.01753 -0.03915 -0.00555 36 1PZ -0.01934 0.06850 -0.02237 0.00309 -0.04477 37 1D 0 -0.00375 0.01147 -0.00379 0.00876 -0.00043 38 1D+1 0.00559 -0.00778 0.00134 -0.00698 -0.00166 39 1D-1 0.00413 0.00240 0.00053 -0.00360 0.00608 40 1D+2 0.00520 0.00450 0.00221 -0.00853 0.00194 41 1D-2 -0.00621 0.00922 -0.00443 0.00736 0.00200 42 13 O 1S 0.06967 -0.05002 0.01706 -0.40362 -0.30670 43 1PX 0.00656 -0.01621 0.00792 -0.18658 -0.16115 44 1PY 0.00900 -0.01290 0.00704 0.04602 0.06739 45 1PZ -0.01022 0.02588 -0.01120 -0.04455 -0.08072 46 14 C 1S 0.37874 0.26378 -0.15319 -0.12595 0.20491 47 1PX -0.01658 0.09799 -0.02853 -0.14615 0.11042 48 1PY 0.00075 0.04093 -0.18249 -0.06945 0.09146 49 1PZ -0.00042 0.05315 0.00377 -0.02253 0.09632 50 15 H 1S 0.17395 0.12904 -0.17488 -0.08989 0.12733 51 16 H 1S 0.16131 0.18858 -0.07373 -0.12335 0.16707 52 17 C 1S -0.32740 0.32762 -0.16730 0.10257 -0.23967 53 1PX 0.03922 0.09164 -0.08004 0.16867 -0.10708 54 1PY 0.00096 0.01060 0.15366 0.01151 0.03211 55 1PZ 0.01068 0.05258 -0.03117 0.01418 -0.11898 56 18 H 1S -0.12906 0.20994 -0.07616 0.10899 -0.17483 57 19 H 1S -0.14491 0.15802 -0.17654 0.06747 -0.14959 11 12 13 14 15 O O O O O Eigenvalues -- -0.63745 -0.61405 -0.59418 -0.56119 -0.54470 1 1 C 1S -0.03222 -0.03083 -0.18267 -0.00469 -0.02973 2 1PX 0.27413 0.13126 0.11019 0.00217 -0.18938 3 1PY 0.19268 -0.27502 0.12808 -0.00133 -0.10314 4 1PZ 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1.06182 25 7 H 1S 0.85863 26 8 H 1S 0.83898 27 9 H 1S 0.85656 28 10 H 1S 0.84515 29 11 O 1S 1.88555 30 1PX 1.62545 31 1PY 1.50534 32 1PZ 1.62748 33 12 S 1S 1.87797 34 1PX 0.79996 35 1PY 0.82781 36 1PZ 0.82139 37 1D 0 0.07172 38 1D+1 0.05534 39 1D-1 0.04754 40 1D+2 0.09613 41 1D-2 0.19928 42 13 O 1S 1.87528 43 1PX 1.49113 44 1PY 1.63102 45 1PZ 1.64129 46 14 C 1S 1.13816 47 1PX 0.96558 48 1PY 1.06630 49 1PZ 0.91381 50 15 H 1S 0.85223 51 16 H 1S 0.85226 52 17 C 1S 1.12909 53 1PX 1.08285 54 1PY 1.17643 55 1PZ 1.16011 56 18 H 1S 0.81997 57 19 H 1S 0.82256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052849 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.261861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.791857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144753 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068298 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858631 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838981 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845154 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.643824 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.797140 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.638725 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083845 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852227 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852258 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.548486 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819974 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.822559 Mulliken charges: 1 1 C -0.052849 2 C -0.261861 3 C 0.208143 4 C -0.144753 5 C -0.068298 6 C -0.222014 7 H 0.141369 8 H 0.161019 9 H 0.143437 10 H 0.154846 11 O -0.643824 12 S 1.202860 13 O -0.638725 14 C -0.083845 15 H 0.147773 16 H 0.147742 17 C -0.548486 18 H 0.180026 19 H 0.177441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088520 2 C -0.100843 3 C 0.208143 4 C -0.144753 5 C 0.075139 6 C -0.067168 11 O -0.643824 12 S 1.202860 13 O -0.638725 14 C 0.211670 17 C -0.191019 APT charges: 1 1 C -0.052849 2 C -0.261861 3 C 0.208143 4 C -0.144753 5 C -0.068298 6 C -0.222014 7 H 0.141369 8 H 0.161019 9 H 0.143437 10 H 0.154846 11 O -0.643824 12 S 1.202860 13 O -0.638725 14 C -0.083845 15 H 0.147773 16 H 0.147742 17 C -0.548486 18 H 0.180026 19 H 0.177441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088520 2 C -0.100843 3 C 0.208143 4 C -0.144753 5 C 0.075139 6 C -0.067168 11 O -0.643824 12 S 1.202860 13 O -0.638725 14 C 0.211670 17 C -0.191019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9744 Y= 0.5244 Z= -0.3147 Tot= 3.0366 N-N= 3.374363616088D+02 E-N=-6.033903513415D+02 KE=-3.430170932850D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167079 -0.904390 2 O -1.102256 -1.086379 3 O -1.078054 -0.885730 4 O -1.018944 -1.012832 5 O -0.993036 -1.003153 6 O -0.906194 -0.908691 7 O -0.849940 -0.859905 8 O -0.776790 -0.777377 9 O -0.747776 -0.664938 10 O -0.716603 -0.675558 11 O -0.637452 -0.621608 12 O -0.614050 -0.578916 13 O -0.594183 -0.609506 14 O -0.561191 -0.456740 15 O -0.544703 -0.429383 16 O -0.539513 -0.422027 17 O -0.532188 -0.525540 18 O -0.518103 -0.424626 19 O -0.513823 -0.530768 20 O -0.496996 -0.466586 21 O -0.481594 -0.445673 22 O -0.458528 -0.443501 23 O -0.442808 -0.332035 24 O -0.437088 -0.439000 25 O -0.426495 -0.274069 26 O -0.401796 -0.381513 27 O -0.380506 -0.365708 28 O -0.343711 -0.292841 29 O -0.312645 -0.331861 30 V -0.040297 -0.288241 31 V -0.012162 -0.183416 32 V 0.023262 -0.181640 33 V 0.030270 -0.225966 34 V 0.040906 -0.186743 35 V 0.088100 -0.208203 36 V 0.100720 -0.067824 37 V 0.138061 -0.214264 38 V 0.139443 -0.209696 39 V 0.155575 -0.225804 40 V 0.164860 -0.196809 41 V 0.178484 -0.216569 42 V 0.184313 -0.207847 43 V 0.188961 -0.213583 44 V 0.202214 -0.218027 45 V 0.204888 -0.239218 46 V 0.209053 -0.246239 47 V 0.209947 -0.254467 48 V 0.211561 -0.238923 49 V 0.218873 -0.221710 50 V 0.220599 -0.212718 51 V 0.222035 -0.225078 52 V 0.233841 -0.256430 53 V 0.278770 -0.064904 54 V 0.288135 -0.119573 55 V 0.294294 -0.095939 56 V 0.299246 -0.102964 57 V 0.330644 -0.035530 Total kinetic energy from orbitals=-3.430170932850D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.821 -14.740 106.691 18.039 -1.885 38.039 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 -0.000001514 -0.000001889 0.000009458 2 6 0.000003827 -0.000008158 -0.000004557 3 6 -0.000007032 0.000002363 -0.000011404 4 6 0.000035610 0.000044334 0.000002853 5 6 -0.000008378 -0.000005094 0.000005258 6 6 -0.000000473 0.000007961 0.000001726 7 1 -0.000000765 -0.000002755 -0.000004026 8 1 0.000002521 0.000006153 0.000000136 9 1 0.000000637 0.000004088 -0.000005798 10 1 -0.000004674 0.000003289 -0.000000807 11 8 -0.001058410 0.000431691 0.001094739 12 16 0.000145373 0.000097449 -0.000195429 13 8 -0.000017737 0.000013962 -0.000001121 14 6 0.001037633 -0.000487573 -0.001107055 15 1 -0.000005145 -0.000006132 0.000017807 16 1 0.000015023 0.000008658 -0.000008252 17 6 -0.000144436 -0.000124302 0.000195389 18 1 0.000003385 0.000007281 0.000009420 19 1 0.000004554 0.000008674 0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107055 RMS 0.000301860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001195340 RMS 0.000189087 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04972 0.00560 0.00710 0.00870 0.01089 Eigenvalues --- 0.01489 0.01724 0.01982 0.02284 0.02302 Eigenvalues --- 0.02603 0.02720 0.02831 0.03042 0.03258 Eigenvalues --- 0.03525 0.06288 0.07744 0.08002 0.08899 Eigenvalues --- 0.10071 0.10412 0.10882 0.10944 0.11155 Eigenvalues --- 0.11301 0.13964 0.14810 0.15006 0.16419 Eigenvalues --- 0.19958 0.22878 0.25743 0.26234 0.26470 Eigenvalues --- 0.26739 0.27208 0.27424 0.27809 0.28040 Eigenvalues --- 0.30979 0.40388 0.41291 0.43461 0.45374 Eigenvalues --- 0.49214 0.62982 0.63923 0.66877 0.70981 Eigenvalues --- 0.98277 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69771 0.30618 -0.28000 0.25270 -0.23983 R15 R13 A21 R7 R9 1 -0.16550 0.16435 -0.14694 0.13101 0.11521 RFO step: Lambda0=1.237529057D-05 Lambda=-4.35253726D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00927879 RMS(Int)= 0.00006494 Iteration 2 RMS(Cart)= 0.00008716 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56023 -0.00001 0.00000 -0.00107 -0.00107 2.55916 R2 2.73506 -0.00002 0.00000 0.00128 0.00128 2.73634 R3 2.06021 0.00000 0.00000 -0.00010 -0.00010 2.06011 R4 2.75908 0.00001 0.00000 0.00203 0.00203 2.76111 R5 2.05846 -0.00001 0.00000 -0.00007 -0.00007 2.05839 R6 2.75503 0.00012 0.00000 0.00281 0.00281 2.75784 R7 2.59707 -0.00002 0.00000 -0.00472 -0.00472 2.59235 R8 2.75561 0.00002 0.00000 0.00097 0.00097 2.75658 R9 2.59199 0.00007 0.00000 -0.00207 -0.00207 2.58992 R10 2.55979 -0.00001 0.00000 -0.00078 -0.00078 2.55900 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05546 0.00001 0.00000 -0.00006 -0.00006 2.05540 R13 2.75190 -0.00005 0.00000 -0.00435 -0.00435 2.74755 R14 3.93687 -0.00120 0.00000 -0.01080 -0.01080 3.92607 R15 4.18000 -0.00024 0.00000 -0.00902 -0.00902 4.17098 R16 2.70110 -0.00002 0.00000 -0.00282 -0.00282 2.69828 R17 2.04809 -0.00001 0.00000 -0.00004 -0.00004 2.04805 R18 2.04822 0.00012 0.00000 0.00008 0.00008 2.04830 R19 2.05194 0.00001 0.00000 -0.00147 -0.00147 2.05048 R20 2.04685 -0.00001 0.00000 -0.00108 -0.00108 2.04577 A1 2.10865 0.00000 0.00000 0.00014 0.00014 2.10879 A2 2.12068 0.00000 0.00000 0.00041 0.00041 2.12109 A3 2.05385 0.00000 0.00000 -0.00055 -0.00055 2.05330 A4 2.12206 0.00003 0.00000 0.00042 0.00042 2.12248 A5 2.11801 -0.00001 0.00000 0.00046 0.00046 2.11847 A6 2.04295 -0.00002 0.00000 -0.00088 -0.00088 2.04207 A7 2.05174 -0.00002 0.00000 -0.00077 -0.00077 2.05097 A8 2.10313 -0.00012 0.00000 -0.00009 -0.00009 2.10304 A9 2.12135 0.00015 0.00000 0.00114 0.00114 2.12248 A10 2.06273 -0.00006 0.00000 -0.00048 -0.00048 2.06225 A11 2.10981 0.00032 0.00000 0.00031 0.00031 2.11012 A12 2.10275 -0.00026 0.00000 0.00025 0.00025 2.10300 A13 2.12338 0.00005 0.00000 0.00048 0.00048 2.12387 A14 2.04264 -0.00002 0.00000 -0.00062 -0.00062 2.04201 A15 2.11711 -0.00003 0.00000 0.00014 0.00014 2.11725 A16 2.09736 0.00000 0.00000 0.00023 0.00023 2.09759 A17 2.05896 0.00000 0.00000 -0.00054 -0.00054 2.05842 A18 2.12686 0.00000 0.00000 0.00031 0.00031 2.12717 A19 2.12251 0.00045 0.00000 0.00564 0.00564 2.12814 A20 1.86845 0.00027 0.00000 0.00772 0.00772 1.87617 A21 2.23850 -0.00002 0.00000 0.00840 0.00840 2.24690 A22 1.66937 0.00032 0.00000 0.00361 0.00361 1.67299 A23 2.13079 -0.00006 0.00000 0.00043 0.00043 2.13121 A24 2.16419 -0.00005 0.00000 0.00020 0.00019 2.16439 A25 1.73209 -0.00044 0.00000 -0.00292 -0.00292 1.72917 A26 1.97904 0.00006 0.00000 -0.00082 -0.00082 1.97822 A27 2.14236 -0.00001 0.00000 0.00439 0.00428 2.14664 A28 2.12304 0.00001 0.00000 0.00345 0.00333 2.12638 A29 1.94593 0.00000 0.00000 0.00216 0.00203 1.94796 D1 0.02055 -0.00003 0.00000 -0.00039 -0.00039 0.02015 D2 -3.14134 -0.00006 0.00000 -0.00052 -0.00052 3.14132 D3 -3.12201 0.00001 0.00000 -0.00030 -0.00030 -3.12231 D4 -0.00071 -0.00002 0.00000 -0.00042 -0.00042 -0.00114 D5 -0.00477 0.00002 0.00000 -0.00005 -0.00005 -0.00482 D6 3.13452 0.00003 0.00000 0.00031 0.00031 3.13483 D7 3.13775 -0.00001 0.00000 -0.00014 -0.00014 3.13761 D8 -0.00615 0.00000 0.00000 0.00022 0.00022 -0.00593 D9 -0.01051 -0.00002 0.00000 0.00037 0.00037 -0.01014 D10 -3.02752 -0.00012 0.00000 -0.00219 -0.00219 -3.02971 D11 -3.13264 0.00001 0.00000 0.00047 0.00047 -3.13217 D12 0.13354 -0.00009 0.00000 -0.00209 -0.00209 0.13145 D13 -0.01403 0.00007 0.00000 0.00008 0.00008 -0.01396 D14 -3.02161 0.00002 0.00000 -0.00063 -0.00063 -3.02224 D15 3.00159 0.00015 0.00000 0.00257 0.00257 3.00416 D16 -0.00598 0.00010 0.00000 0.00186 0.00186 -0.00412 D17 -2.75034 0.00005 0.00000 -0.02173 -0.02175 -2.77209 D18 -0.04097 0.00005 0.00000 0.00746 0.00748 -0.03349 D19 0.52088 -0.00004 0.00000 -0.02425 -0.02427 0.49661 D20 -3.05293 -0.00004 0.00000 0.00493 0.00495 -3.04798 D21 0.02997 -0.00007 0.00000 -0.00050 -0.00050 0.02947 D22 -3.12294 -0.00005 0.00000 -0.00034 -0.00034 -3.12328 D23 3.03811 0.00002 0.00000 0.00021 0.00021 3.03832 D24 -0.11480 0.00005 0.00000 0.00036 0.00036 -0.11444 D25 1.07133 0.00055 0.00000 0.00724 0.00724 1.07857 D26 2.89737 0.00023 0.00000 0.00625 0.00625 2.90363 D27 -0.39902 -0.00014 0.00000 0.00457 0.00457 -0.39444 D28 -1.93317 0.00048 0.00000 0.00657 0.00657 -1.92660 D29 -0.10714 0.00016 0.00000 0.00559 0.00559 -0.10155 D30 2.87966 -0.00021 0.00000 0.00390 0.00390 2.88357 D31 -0.02092 0.00003 0.00000 0.00048 0.00048 -0.02043 D32 3.12307 0.00002 0.00000 0.00011 0.00011 3.12318 D33 3.13247 0.00000 0.00000 0.00033 0.00033 3.13280 D34 -0.00672 0.00000 0.00000 -0.00005 -0.00005 -0.00677 D35 -1.81326 -0.00004 0.00000 -0.00748 -0.00749 -1.82075 D36 -1.32912 0.00005 0.00000 -0.00308 -0.00307 -1.33219 D37 -0.99727 -0.00011 0.00000 0.00884 0.00884 -0.98843 D38 3.12449 -0.00003 0.00000 0.00812 0.00812 3.13261 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.051022 0.001800 NO RMS Displacement 0.009293 0.001200 NO Predicted change in Energy=-1.561320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716806 -1.146225 -0.443620 2 6 0 -1.560790 -1.557302 0.129644 3 6 0 -0.581250 -0.604424 0.646744 4 6 0 -0.886683 0.816285 0.512187 5 6 0 -2.134764 1.193117 -0.142142 6 6 0 -3.013359 0.263788 -0.587324 7 1 0 -3.454787 -1.858549 -0.812992 8 1 0 -1.328640 -2.615526 0.242535 9 1 0 -2.335732 2.259813 -0.248278 10 1 0 -3.952563 0.541373 -1.060471 11 8 0 1.453951 1.191562 -0.563099 12 16 0 1.982123 -0.162192 -0.611267 13 8 0 3.255848 -0.640288 -0.177836 14 6 0 0.039759 1.769953 0.844695 15 1 0 -0.073622 2.808504 0.556365 16 1 0 0.866653 1.600832 1.524782 17 6 0 0.637626 -1.037713 1.103331 18 1 0 1.253376 -0.458997 1.783997 19 1 0 0.899034 -2.088046 1.124292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458259 1.461119 0.000000 4 C 2.848572 2.496933 1.459386 0.000000 5 C 2.429441 2.822786 2.503378 1.458718 0.000000 6 C 1.448010 2.437288 2.862144 2.457016 1.354167 7 H 1.090163 2.136945 3.458449 3.937765 3.391926 8 H 2.134633 1.089254 2.183233 3.470643 3.911978 9 H 3.432852 3.913277 3.476079 2.182161 1.090639 10 H 2.180731 3.397262 3.948820 3.456653 2.138338 11 O 4.782753 4.138213 2.971755 2.603005 3.613320 12 S 4.803786 3.879113 2.889471 3.232586 4.359553 13 O 5.999934 4.912785 3.924862 4.445030 5.693975 14 C 4.214558 3.760809 2.462215 1.370525 2.456652 15 H 4.860687 4.631849 3.451657 2.152199 2.710295 16 H 4.925658 4.220510 2.780383 2.171417 3.457365 17 C 3.695544 2.459893 1.371813 2.471897 3.770140 18 H 4.604010 3.444226 2.163411 2.797087 4.233082 19 H 4.052119 2.705872 2.149518 3.463898 4.644762 6 7 8 9 10 6 C 0.000000 7 H 2.179472 0.000000 8 H 3.437644 2.491516 0.000000 9 H 2.135005 4.304891 5.002406 0.000000 10 H 1.087669 2.463463 4.306832 2.495363 0.000000 11 O 4.562698 5.784576 4.783907 3.949933 5.468136 12 S 5.013669 5.698974 4.208203 4.964046 5.993103 13 O 6.347282 6.849832 5.009571 6.299311 7.357754 14 C 3.693338 5.303376 4.633307 2.660360 4.591045 15 H 4.052859 5.923580 5.576169 2.462855 4.774958 16 H 4.615536 6.008939 4.923529 3.719310 5.570532 17 C 4.228701 4.592811 2.663957 4.641270 5.314639 18 H 4.934634 5.556068 3.700477 4.940017 6.016106 19 H 4.875199 4.770900 2.453214 5.590307 5.935067 11 12 13 14 15 11 O 0.000000 12 S 1.453938 0.000000 13 O 2.598256 1.427870 0.000000 14 C 2.077585 3.102546 4.147054 0.000000 15 H 2.490217 3.796642 4.849597 1.083780 0.000000 16 H 2.207186 2.985840 3.691853 1.083916 1.811193 17 C 2.900524 2.348203 2.941839 2.882243 3.949485 18 H 2.876358 2.521202 2.809190 2.706173 3.734242 19 H 3.729752 2.809655 3.057141 3.962408 5.024420 16 17 18 19 16 H 0.000000 17 C 2.681789 0.000000 18 H 2.111786 1.085065 0.000000 19 H 3.710695 1.082577 1.792922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718389 -1.139974 -0.450887 2 6 0 -1.565133 -1.555336 0.124841 3 6 0 -0.584395 -0.606153 0.646448 4 6 0 -0.885491 0.815648 0.513679 5 6 0 -2.130681 1.197173 -0.143434 6 6 0 -3.010611 0.271125 -0.592797 7 1 0 -3.457314 -1.849551 -0.823644 8 1 0 -1.336248 -2.614410 0.236413 9 1 0 -2.328380 2.264620 -0.248148 10 1 0 -3.947709 0.552205 -1.068051 11 8 0 1.459180 1.186383 -0.554360 12 16 0 1.983713 -0.168748 -0.603568 13 8 0 3.254882 -0.651198 -0.167467 14 6 0 0.042668 1.766110 0.850548 15 1 0 -0.067012 2.805506 0.563834 16 1 0 0.867179 1.593424 1.532629 17 6 0 0.631986 -1.043687 1.105635 18 1 0 1.247437 -0.467952 1.789094 19 1 0 0.890408 -2.094782 1.125373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115045 0.6909314 0.5919847 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 337.3228291112 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= 0.999997 -0.001984 0.000453 0.000943 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372773864916E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 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 -0.000015390 0.000015505 -0.000007191 2 6 0.000020447 0.000007545 0.000020517 3 6 -0.000096669 0.000033609 -0.000039647 4 6 -0.000028029 -0.000036293 -0.000011197 5 6 0.000014241 0.000004878 0.000010370 6 6 -0.000003929 -0.000018779 -0.000001422 7 1 0.000000349 -0.000000075 -0.000000792 8 1 -0.000000081 -0.000000538 -0.000000764 9 1 -0.000000063 0.000000138 -0.000000242 10 1 -0.000000302 0.000000106 -0.000000518 11 8 -0.000032249 0.000043720 0.000017010 12 16 0.000012696 -0.000010115 -0.000041806 13 8 0.000020514 -0.000008370 0.000011524 14 6 0.000040374 0.000014251 -0.000010065 15 1 0.000000406 0.000001193 -0.000000812 16 1 -0.000000846 0.000002066 0.000004884 17 6 0.000077718 -0.000029674 0.000001619 18 1 -0.000002096 0.000005004 0.000027700 19 1 -0.000007091 -0.000024171 0.000020833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096669 RMS 0.000024074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000093010 RMS 0.000024426 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04949 0.00561 0.00714 0.00871 0.01090 Eigenvalues --- 0.01490 0.01723 0.01981 0.02284 0.02302 Eigenvalues --- 0.02602 0.02694 0.02832 0.03043 0.03266 Eigenvalues --- 0.03524 0.06289 0.07744 0.08002 0.08899 Eigenvalues --- 0.10070 0.10413 0.10882 0.10944 0.11155 Eigenvalues --- 0.11301 0.13962 0.14810 0.15006 0.16418 Eigenvalues --- 0.19954 0.22877 0.25741 0.26234 0.26469 Eigenvalues --- 0.26739 0.27208 0.27424 0.27809 0.28040 Eigenvalues --- 0.30980 0.40388 0.41291 0.43460 0.45374 Eigenvalues --- 0.49213 0.62980 0.63923 0.66876 0.70981 Eigenvalues --- 0.98250 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69960 0.30510 -0.28037 0.25107 -0.23963 R15 R13 A21 R7 R9 1 -0.16719 0.16407 -0.14650 0.13008 0.11496 RFO step: Lambda0=4.112704073D-09 Lambda=-8.11657150D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026014 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00001 0.00000 0.00001 0.00001 2.55917 R2 2.73634 -0.00002 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 -0.00001 0.00000 -0.00002 -0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.59235 0.00009 0.00000 0.00005 0.00005 2.59240 R8 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R9 2.58992 0.00005 0.00000 0.00001 0.00001 2.58993 R10 2.55900 0.00001 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74755 0.00003 0.00000 -0.00002 -0.00002 2.74753 R14 3.92607 0.00000 0.00000 -0.00001 -0.00001 3.92606 R15 4.17098 0.00000 0.00000 0.00010 0.00010 4.17108 R16 2.69828 0.00002 0.00000 -0.00001 -0.00001 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04830 0.00001 0.00000 0.00000 0.00000 2.04830 R19 2.05048 0.00002 0.00000 0.00001 0.00001 2.05049 R20 2.04577 0.00002 0.00000 0.00003 0.00003 2.04580 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12248 0.00001 0.00000 0.00000 0.00000 2.12249 A5 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10304 -0.00003 0.00000 -0.00002 -0.00002 2.10303 A9 2.12248 0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06225 -0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11012 0.00006 0.00000 0.00004 0.00004 2.11016 A12 2.10300 -0.00005 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12814 0.00006 0.00000 0.00009 0.00009 2.12823 A20 1.87617 0.00004 0.00000 0.00010 0.00010 1.87627 A21 2.24690 0.00000 0.00000 0.00007 0.00007 2.24697 A22 1.67299 0.00009 0.00000 0.00006 0.00006 1.67305 A23 2.13121 -0.00001 0.00000 0.00000 0.00000 2.13121 A24 2.16439 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72917 -0.00007 0.00000 -0.00012 -0.00012 1.72905 A26 1.97822 0.00001 0.00000 0.00000 0.00000 1.97823 A27 2.14664 -0.00001 0.00000 0.00001 0.00001 2.14665 A28 2.12638 -0.00001 0.00000 0.00001 0.00001 2.12639 A29 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 D1 0.02015 -0.00001 0.00000 -0.00003 -0.00003 0.02013 D2 3.14132 -0.00001 0.00000 0.00001 0.00001 3.14134 D3 -3.12231 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D4 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D5 -0.00482 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D6 3.13483 0.00000 0.00000 -0.00002 -0.00002 3.13481 D7 3.13761 0.00000 0.00000 -0.00002 -0.00002 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00594 D9 -0.01014 0.00000 0.00000 0.00010 0.00010 -0.01005 D10 -3.02971 -0.00002 0.00000 -0.00011 -0.00011 -3.02982 D11 -3.13217 0.00000 0.00000 0.00006 0.00006 -3.13211 D12 0.13145 -0.00002 0.00000 -0.00015 -0.00015 0.13130 D13 -0.01396 0.00001 0.00000 -0.00011 -0.00011 -0.01407 D14 -3.02224 0.00000 0.00000 -0.00024 -0.00024 -3.02248 D15 3.00416 0.00002 0.00000 0.00010 0.00010 3.00426 D16 -0.00412 0.00002 0.00000 -0.00004 -0.00004 -0.00415 D17 -2.77209 0.00003 0.00000 -0.00018 -0.00018 -2.77227 D18 -0.03349 -0.00001 0.00000 -0.00009 -0.00009 -0.03358 D19 0.49661 0.00001 0.00000 -0.00039 -0.00039 0.49622 D20 -3.04798 -0.00003 0.00000 -0.00030 -0.00030 -3.04828 D21 0.02947 -0.00001 0.00000 0.00006 0.00006 0.02953 D22 -3.12328 -0.00001 0.00000 0.00006 0.00006 -3.12322 D23 3.03832 0.00001 0.00000 0.00019 0.00019 3.03851 D24 -0.11444 0.00001 0.00000 0.00020 0.00020 -0.11424 D25 1.07857 0.00006 0.00000 0.00028 0.00028 1.07885 D26 2.90363 0.00003 0.00000 0.00017 0.00017 2.90380 D27 -0.39444 0.00000 0.00000 0.00017 0.00017 -0.39427 D28 -1.92660 0.00005 0.00000 0.00015 0.00015 -1.92646 D29 -0.10155 0.00002 0.00000 0.00004 0.00004 -0.10151 D30 2.88357 -0.00001 0.00000 0.00004 0.00004 2.88361 D31 -0.02043 0.00001 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82075 0.00000 0.00000 0.00023 0.00023 -1.82053 D36 -1.33219 0.00001 0.00000 0.00025 0.00025 -1.33194 D37 -0.98843 -0.00001 0.00000 0.00005 0.00005 -0.98838 D38 3.13261 -0.00001 0.00000 0.00006 0.00006 3.13267 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-3.852651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0776 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2072 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3793 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4956 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6093 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.901 -DE/DX = 0.0001 ! ! A12 A(5,4,14) 120.4932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8779 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9336 -DE/DX = 0.0001 ! ! A20 A(12,11,16) 107.4965 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7378 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8551 -DE/DX = 0.0001 ! ! A23 A(4,14,15) 122.1095 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0102 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0744 -DE/DX = -0.0001 ! ! A26 A(15,14,16) 113.3439 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9934 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8324 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1548 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9846 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.895 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0651 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2759 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6126 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.772 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3395 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5811 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5895 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4599 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5317 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7998 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1616 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.126 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2359 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8291 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9188 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4536 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6361 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6884 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.951 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0826 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5568 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.7976 -DE/DX = 0.0001 ! ! D26 D(3,4,14,15) 166.3655 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.6 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3862 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8183 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2161 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1708 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9451 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.388 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3215 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3286 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6331 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 179.4854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716806 -1.146225 -0.443620 2 6 0 -1.560790 -1.557302 0.129644 3 6 0 -0.581250 -0.604424 0.646744 4 6 0 -0.886683 0.816285 0.512187 5 6 0 -2.134764 1.193117 -0.142142 6 6 0 -3.013359 0.263788 -0.587324 7 1 0 -3.454787 -1.858549 -0.812992 8 1 0 -1.328640 -2.615526 0.242535 9 1 0 -2.335732 2.259813 -0.248278 10 1 0 -3.952563 0.541373 -1.060471 11 8 0 1.453951 1.191562 -0.563099 12 16 0 1.982123 -0.162192 -0.611267 13 8 0 3.255848 -0.640288 -0.177836 14 6 0 0.039759 1.769953 0.844695 15 1 0 -0.073622 2.808504 0.556365 16 1 0 0.866653 1.600832 1.524782 17 6 0 0.637626 -1.037713 1.103331 18 1 0 1.253376 -0.458997 1.783997 19 1 0 0.899034 -2.088046 1.124292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458259 1.461119 0.000000 4 C 2.848572 2.496933 1.459386 0.000000 5 C 2.429441 2.822786 2.503378 1.458718 0.000000 6 C 1.448010 2.437288 2.862144 2.457016 1.354167 7 H 1.090163 2.136945 3.458449 3.937765 3.391926 8 H 2.134633 1.089254 2.183233 3.470643 3.911978 9 H 3.432852 3.913277 3.476079 2.182161 1.090639 10 H 2.180731 3.397262 3.948820 3.456653 2.138338 11 O 4.782753 4.138213 2.971755 2.603005 3.613320 12 S 4.803786 3.879113 2.889471 3.232586 4.359553 13 O 5.999934 4.912785 3.924862 4.445030 5.693975 14 C 4.214558 3.760809 2.462215 1.370525 2.456652 15 H 4.860687 4.631849 3.451657 2.152199 2.710295 16 H 4.925658 4.220510 2.780383 2.171417 3.457365 17 C 3.695544 2.459893 1.371813 2.471897 3.770140 18 H 4.604010 3.444226 2.163411 2.797087 4.233082 19 H 4.052119 2.705872 2.149518 3.463898 4.644762 6 7 8 9 10 6 C 0.000000 7 H 2.179472 0.000000 8 H 3.437644 2.491516 0.000000 9 H 2.135005 4.304891 5.002406 0.000000 10 H 1.087669 2.463463 4.306832 2.495363 0.000000 11 O 4.562698 5.784576 4.783907 3.949933 5.468136 12 S 5.013669 5.698974 4.208203 4.964046 5.993103 13 O 6.347282 6.849832 5.009571 6.299311 7.357754 14 C 3.693338 5.303376 4.633307 2.660360 4.591045 15 H 4.052859 5.923580 5.576169 2.462855 4.774958 16 H 4.615536 6.008939 4.923529 3.719310 5.570532 17 C 4.228701 4.592811 2.663957 4.641270 5.314639 18 H 4.934634 5.556068 3.700477 4.940017 6.016106 19 H 4.875199 4.770900 2.453214 5.590307 5.935067 11 12 13 14 15 11 O 0.000000 12 S 1.453938 0.000000 13 O 2.598256 1.427870 0.000000 14 C 2.077585 3.102546 4.147054 0.000000 15 H 2.490217 3.796642 4.849597 1.083780 0.000000 16 H 2.207186 2.985840 3.691853 1.083916 1.811193 17 C 2.900524 2.348203 2.941839 2.882243 3.949485 18 H 2.876358 2.521202 2.809190 2.706173 3.734242 19 H 3.729752 2.809655 3.057141 3.962408 5.024420 16 17 18 19 16 H 0.000000 17 C 2.681789 0.000000 18 H 2.111786 1.085065 0.000000 19 H 3.710695 1.082577 1.792922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718389 -1.139974 -0.450887 2 6 0 -1.565133 -1.555336 0.124841 3 6 0 -0.584395 -0.606153 0.646448 4 6 0 -0.885491 0.815648 0.513679 5 6 0 -2.130681 1.197173 -0.143434 6 6 0 -3.010611 0.271125 -0.592797 7 1 0 -3.457314 -1.849551 -0.823644 8 1 0 -1.336248 -2.614410 0.236413 9 1 0 -2.328380 2.264620 -0.248148 10 1 0 -3.947709 0.552205 -1.068051 11 8 0 1.459180 1.186383 -0.554360 12 16 0 1.983713 -0.168748 -0.603568 13 8 0 3.254882 -0.651198 -0.167467 14 6 0 0.042668 1.766110 0.850548 15 1 0 -0.067012 2.805506 0.563834 16 1 0 0.867179 1.593424 1.532629 17 6 0 0.631986 -1.043687 1.105635 18 1 0 1.247437 -0.467952 1.789094 19 1 0 0.890408 -2.094782 1.125373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115045 0.6909314 0.5919847 ********************************************************************** 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 -- -1.16873 -1.10170 -1.08054 -1.01848 -0.99246 Alpha occ. eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63688 -0.61355 -0.59378 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53154 -0.51862 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45783 -0.44366 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40144 -0.38040 -0.34386 -0.31284 Alpha virt. eigenvalues -- -0.03885 -0.01309 0.02283 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10093 0.13862 0.14009 0.15605 Alpha virt. eigenvalues -- 0.16547 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21086 0.21234 0.21968 Alpha virt. eigenvalues -- 0.22121 0.22267 0.23443 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10170 -1.08054 -1.01848 -0.99246 1 1 C 1S 0.00818 0.29045 -0.16780 0.37548 -0.14900 2 1PX 0.00533 0.08267 -0.03728 0.01592 -0.09563 3 1PY 0.00230 0.06407 -0.03369 0.06209 0.10127 4 1PZ 0.00230 0.04143 -0.01937 0.00850 -0.04709 5 2 C 1S 0.02049 0.31360 -0.15215 0.15295 -0.36894 6 1PX 0.01012 -0.00937 0.02584 -0.16208 -0.04611 7 1PY 0.00880 0.11236 -0.04604 0.01496 -0.01342 8 1PZ 0.00328 -0.00477 0.01083 -0.07968 -0.02222 9 3 C 1S 0.06763 0.38704 -0.10574 -0.27097 -0.31968 10 1PX 0.02940 -0.04239 0.05036 -0.15114 -0.04398 11 1PY 0.00788 0.04433 0.00594 -0.07187 0.19088 12 1PZ -0.00165 -0.03437 0.01764 -0.06423 -0.00616 13 4 C 1S 0.04712 0.38671 -0.09353 -0.29603 0.27760 14 1PX 0.02078 -0.01401 0.05372 -0.17130 -0.05056 15 1PY -0.01163 -0.05886 0.02782 -0.02849 0.20611 16 1PZ 0.00198 -0.02346 0.01597 -0.07349 -0.03552 17 5 C 1S 0.01238 0.31337 -0.14622 0.12590 0.39188 18 1PX 0.00716 0.03508 0.00822 -0.14042 0.02515 19 1PY -0.00488 -0.10197 0.05331 -0.09076 0.00511 20 1PZ 0.00259 0.01689 0.00184 -0.06987 0.01302 21 6 C 1S 0.00694 0.28452 -0.16329 0.35603 0.19439 22 1PX 0.00477 0.10055 -0.04684 0.03782 0.05229 23 1PY -0.00079 -0.01980 0.01451 -0.06045 0.13278 24 1PZ 0.00206 0.05062 -0.02431 0.01933 0.02716 25 7 H 1S 0.00148 0.08377 -0.05251 0.14488 -0.06089 26 8 H 1S 0.00779 0.09562 -0.04685 0.04015 -0.16972 27 9 H 1S 0.00349 0.09745 -0.04397 0.02721 0.18066 28 10 H 1S 0.00116 0.08087 -0.05035 0.13530 0.07821 29 11 O 1S 0.40301 0.17181 0.59214 0.15158 0.03341 30 1PX 0.10519 -0.01923 0.04830 0.06496 -0.01664 31 1PY -0.21447 -0.04561 -0.17581 -0.05223 0.01446 32 1PZ 0.01644 0.01607 -0.00713 -0.04662 0.01550 33 12 S 1S 0.62414 -0.03498 0.04116 0.03674 -0.00784 34 1PX 0.15319 -0.15549 -0.28724 0.00748 0.03915 35 1PY 0.12473 0.09514 0.32014 0.08986 0.01917 36 1PZ 0.11723 -0.01002 -0.05779 -0.04711 -0.01501 37 1D 0 -0.05505 0.00336 -0.01127 -0.01133 -0.00328 38 1D+1 0.02966 -0.01632 -0.02715 0.00321 0.00485 39 1D-1 -0.01117 0.00662 0.01357 0.00005 0.00207 40 1D+2 0.00546 -0.02475 -0.07265 -0.01776 0.00298 41 1D-2 -0.07477 0.00618 -0.00818 -0.01076 -0.00622 42 13 O 1S 0.47644 -0.24388 -0.49712 -0.03439 0.04961 43 1PX -0.23623 0.07412 0.13663 0.01029 -0.00388 44 1PY 0.11704 -0.02569 -0.02513 0.01214 0.00987 45 1PZ -0.06828 0.03241 0.05103 -0.00949 -0.00915 46 14 C 1S 0.03909 0.20253 0.00439 -0.35180 0.29799 47 1PX 0.00704 -0.05693 0.03665 0.04901 -0.08989 48 1PY -0.02379 -0.08030 0.00036 0.08842 -0.01658 49 1PZ -0.00396 -0.02784 -0.00592 0.00468 -0.03657 50 15 H 1S 0.00920 0.06776 0.00097 -0.12338 0.14055 51 16 H 1S 0.03054 0.07831 0.01726 -0.15470 0.09029 52 17 C 1S 0.09266 0.17718 -0.02922 -0.29964 -0.30788 53 1PX 0.01509 -0.09351 0.01906 0.07323 0.10418 54 1PY 0.02794 0.04496 0.00936 -0.06391 0.01436 55 1PZ -0.02727 -0.03525 0.00455 0.01837 0.03987 56 18 H 1S 0.05529 0.06384 -0.00555 -0.13610 -0.09485 57 19 H 1S 0.03381 0.05445 -0.01879 -0.10075 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 1 1 C 1S 0.30810 0.26583 0.10556 0.14557 -0.19163 2 1PX 0.08566 -0.18384 -0.14768 -0.00136 0.05207 3 1PY -0.16064 0.08731 0.17028 -0.11664 0.12757 4 1PZ 0.04257 -0.09416 -0.07209 -0.00370 0.02520 5 2 C 1S 0.26841 -0.20906 -0.29716 -0.04884 0.12723 6 1PX -0.17800 -0.11903 -0.02563 -0.16438 0.19325 7 1PY -0.03355 -0.05234 0.20079 -0.04613 0.03846 8 1PZ -0.08742 -0.06518 -0.00812 -0.09069 0.09380 9 3 C 1S -0.15294 -0.16670 0.20034 -0.16267 0.13002 10 1PX -0.14894 0.23830 -0.02322 0.05165 -0.10679 11 1PY 0.04234 -0.03084 0.31801 0.09765 -0.10786 12 1PZ -0.06094 0.10567 0.00150 0.00064 -0.07647 13 4 C 1S 0.10523 -0.20154 0.22704 0.14015 -0.15569 14 1PX 0.14441 0.18319 0.10350 -0.08953 0.12485 15 1PY 0.13545 0.11263 -0.28261 0.08282 -0.05994 16 1PZ 0.06289 0.08337 0.06125 -0.03762 0.06830 17 5 C 1S -0.29643 -0.17197 -0.28259 0.08107 -0.10912 18 1PX 0.14324 -0.15731 0.06826 0.15557 -0.19414 19 1PY 0.05008 -0.02315 -0.18795 0.05886 -0.06541 20 1PZ 0.07047 -0.08483 0.03764 0.08290 -0.10084 21 6 C 1S -0.25347 0.30962 0.09801 -0.16794 0.18860 22 1PX -0.03502 -0.12675 -0.06210 0.05796 -0.07494 23 1PY -0.20857 -0.13704 -0.22854 -0.06920 0.10485 24 1PZ -0.01924 -0.06661 -0.03095 0.02957 -0.03902 25 7 H 1S 0.15548 0.17759 0.05643 0.11278 -0.16622 26 8 H 1S 0.11192 -0.08049 -0.25494 -0.02162 0.06548 27 9 H 1S -0.12274 -0.06707 -0.24896 0.04948 -0.06183 28 10 H 1S -0.12194 0.19835 0.04974 -0.12442 0.15267 29 11 O 1S 0.05054 -0.04628 -0.03648 -0.41119 -0.30380 30 1PX -0.03121 -0.04680 0.00918 0.08616 0.05607 31 1PY 0.03600 0.02007 -0.03577 -0.24646 -0.16233 32 1PZ 0.03218 0.06666 -0.02036 -0.03949 0.01664 33 12 S 1S -0.03713 0.01425 0.00771 0.41364 0.31730 34 1PX 0.04404 -0.04531 0.00505 -0.07484 -0.00707 35 1PY 0.01870 -0.04694 0.01641 -0.03756 -0.00534 36 1PZ -0.01795 0.06685 -0.02192 0.00028 -0.04352 37 1D 0 -0.00344 0.01120 -0.00361 0.00862 -0.00014 38 1D+1 0.00513 -0.00718 0.00104 -0.00661 -0.00163 39 1D-1 0.00401 0.00232 0.00042 -0.00336 0.00608 40 1D+2 0.00529 0.00477 0.00185 -0.00834 0.00241 41 1D-2 -0.00602 0.00888 -0.00421 0.00765 0.00220 42 13 O 1S 0.06769 -0.04555 0.01006 -0.41189 -0.29672 43 1PX 0.00663 -0.01565 0.00530 -0.19154 -0.15663 44 1PY 0.00848 -0.01255 0.00731 0.05149 0.06853 45 1PZ -0.00959 0.02531 -0.01154 -0.04624 -0.07755 46 14 C 1S 0.37820 0.26305 -0.15394 -0.11669 0.20949 47 1PX -0.01656 0.09875 -0.03084 -0.14324 0.11418 48 1PY 0.00054 0.04049 -0.18315 -0.06434 0.09305 49 1PZ -0.00078 0.05374 0.00334 -0.01978 0.09779 50 15 H 1S 0.17364 0.12870 -0.17565 -0.08361 0.13058 51 16 H 1S 0.16102 0.18875 -0.07480 -0.11684 0.17095 52 17 C 1S -0.32728 0.32709 -0.16770 0.10093 -0.24088 53 1PX 0.03943 0.09174 -0.07847 0.16449 -0.11428 54 1PY 0.00044 0.01059 0.15466 0.00915 0.03070 55 1PZ 0.01142 0.05287 -0.03179 0.01542 -0.11705 56 18 H 1S -0.12882 0.21031 -0.07594 0.10794 -0.17711 57 19 H 1S -0.14470 0.15784 -0.17707 0.06744 -0.15037 11 12 13 14 15 O O O O O Eigenvalues -- -0.63688 -0.61355 -0.59378 -0.56141 -0.54489 1 1 C 1S -0.03274 -0.03113 -0.18268 -0.00432 -0.02848 2 1PX 0.27510 0.12703 0.10987 0.00950 -0.16982 3 1PY 0.18990 -0.27656 0.12773 -0.00329 -0.10035 4 1PZ 0.14153 0.06507 0.05639 0.09736 -0.02923 5 2 C 1S -0.00748 0.07972 0.17719 0.00431 0.00153 6 1PX -0.12531 -0.20471 0.06607 -0.09691 0.06639 7 1PY 0.25005 -0.18308 -0.20865 -0.02389 -0.07539 8 1PZ -0.05740 -0.09872 0.03374 0.08275 0.11082 9 3 C 1S -0.10299 -0.02734 -0.21069 -0.00374 0.03530 10 1PX -0.15033 0.07579 -0.14927 -0.06077 -0.17325 11 1PY 0.07301 0.27016 0.03597 0.01848 0.08677 12 1PZ -0.06409 0.05656 -0.06079 0.23585 0.05422 13 4 C 1S -0.09589 -0.01552 0.21246 0.01728 0.06755 14 1PX -0.11844 0.18835 0.11583 -0.07699 -0.14101 15 1PY -0.14146 -0.20243 0.13188 0.00411 -0.14890 16 1PZ -0.05571 0.10841 0.04893 0.23944 0.02292 17 5 C 1S -0.00209 0.07564 -0.17456 -0.00563 0.01413 18 1PX -0.00472 -0.25136 0.03370 -0.08433 0.05796 19 1PY -0.27971 0.06204 -0.22367 -0.04694 0.00880 20 1PZ -0.00069 -0.12399 0.01627 0.08643 0.08648 21 6 C 1S -0.04180 -0.02305 0.19246 0.01166 -0.01738 22 1PX 0.32490 0.00214 -0.13989 0.00290 -0.14108 23 1PY -0.04220 0.31660 0.03660 0.02897 0.02738 24 1PZ 0.16625 0.00448 -0.07117 0.09384 -0.02242 25 7 H 1S -0.25365 0.03097 -0.21554 -0.02961 0.12468 26 8 H 1S -0.17872 0.11333 0.24420 0.01035 0.07243 27 9 H 1S -0.17841 0.10810 -0.25040 -0.03114 0.00038 28 10 H 1S -0.25651 0.03841 0.20751 -0.01923 0.09077 29 11 O 1S 0.01709 -0.02843 0.01995 -0.12503 0.22084 30 1PX -0.02632 -0.04989 -0.03862 0.42060 0.07988 31 1PY 0.04997 -0.03377 -0.02339 -0.08974 0.46958 32 1PZ 0.11509 0.14718 -0.01692 -0.27890 0.06544 33 12 S 1S -0.00366 -0.03349 -0.02013 -0.07739 -0.01245 34 1PX -0.01564 -0.05008 -0.02917 0.20625 0.31358 35 1PY -0.03576 0.00336 -0.01841 0.30791 -0.12345 36 1PZ 0.10660 0.12513 0.02472 -0.27357 0.02597 37 1D 0 0.01297 0.00983 0.00223 -0.01953 0.00908 38 1D+1 -0.00110 -0.00386 0.00300 -0.01028 0.02041 39 1D-1 0.00620 0.01344 -0.00595 -0.00228 -0.00227 40 1D+2 0.00129 0.00340 -0.00630 -0.03313 0.04804 41 1D-2 0.00734 -0.00049 -0.00742 0.03786 0.02847 42 13 O 1S -0.03597 0.03203 0.02081 0.06336 -0.31520 43 1PX -0.04655 0.01056 0.00243 0.27810 -0.38437 44 1PY -0.00608 -0.00696 -0.03697 0.20132 0.17808 45 1PZ 0.05940 0.09068 0.04097 -0.17379 -0.18869 46 14 C 1S 0.05903 -0.05714 -0.02333 0.05247 -0.03561 47 1PX 0.23428 0.18038 -0.20854 -0.08220 0.13057 48 1PY 0.11902 -0.26769 -0.27727 0.01649 0.03468 49 1PZ 0.09844 0.13163 -0.07996 0.24765 0.06129 50 15 H 1S 0.06888 -0.22917 -0.17242 -0.00516 -0.01015 51 16 H 1S 0.18784 0.15700 -0.12326 0.08721 0.08538 52 17 C 1S 0.07084 -0.06154 0.02573 0.06338 -0.01172 53 1PX 0.25886 0.06929 0.28172 -0.06730 0.09083 54 1PY -0.00755 0.30601 -0.17530 0.00301 -0.04049 55 1PZ 0.12395 0.06832 0.11822 0.26292 0.15597 56 18 H 1S 0.18724 0.13682 0.10469 0.11362 0.08624 57 19 H 1S 0.07756 -0.20239 0.17714 0.01971 0.04170 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53154 -0.51862 -0.51314 -0.49682 1 1 C 1S -0.02324 0.02698 0.03758 -0.05883 0.00800 2 1PX -0.20240 0.22873 0.12227 0.10154 -0.11275 3 1PY 0.01548 0.07481 0.17698 -0.02858 0.30332 4 1PZ -0.07553 0.13373 0.05214 0.03691 0.10488 5 2 C 1S 0.02214 0.06660 0.00125 0.05272 0.06197 6 1PX 0.19053 -0.11532 -0.05708 -0.08149 0.08336 7 1PY -0.00693 0.43537 -0.00587 -0.11336 -0.10030 8 1PZ 0.12480 -0.02591 -0.03847 -0.04605 0.20991 9 3 C 1S 0.02184 0.05036 -0.03268 0.02937 -0.03622 10 1PX -0.19909 -0.19932 0.21613 0.09582 -0.00935 11 1PY -0.03191 -0.01139 -0.16549 0.11232 -0.15902 12 1PZ -0.06499 -0.05135 0.09519 0.05426 0.16788 13 4 C 1S 0.02482 -0.03893 -0.03187 -0.00671 -0.05853 14 1PX -0.20630 0.13910 0.14142 -0.08177 -0.13445 15 1PY -0.06114 0.03771 0.26102 -0.05195 0.17096 16 1PZ -0.04440 0.09128 0.04430 -0.11540 0.11239 17 5 C 1S 0.02194 -0.06571 -0.00336 -0.07175 0.04172 18 1PX 0.15967 -0.06006 -0.04429 0.07661 0.06108 19 1PY 0.09097 0.44759 -0.00641 -0.10640 0.13176 20 1PZ 0.11854 -0.02140 -0.03975 -0.00673 0.19104 21 6 C 1S -0.02292 -0.03168 0.03748 0.05230 0.02148 22 1PX -0.17110 -0.28845 0.16317 -0.09464 -0.01666 23 1PY -0.10736 -0.03480 -0.10627 0.05677 -0.30629 24 1PZ -0.05842 -0.13627 0.06918 -0.07948 0.14943 25 7 H 1S 0.10193 -0.16882 -0.14372 -0.08168 -0.11740 26 8 H 1S 0.05546 -0.28773 -0.01022 0.08341 0.13064 27 9 H 1S 0.04886 0.29747 -0.00165 -0.11611 0.09898 28 10 H 1S 0.09376 0.19802 -0.12672 0.12684 -0.08604 29 11 O 1S -0.16530 0.02519 0.01466 -0.00373 0.05781 30 1PX 0.19784 0.01097 0.20879 0.02399 -0.17680 31 1PY -0.20340 0.03696 0.17336 0.03481 -0.02637 32 1PZ 0.33136 -0.03104 0.28051 -0.05425 -0.05901 33 12 S 1S -0.08450 -0.01274 -0.09967 -0.00933 0.04076 34 1PX -0.06278 0.02729 0.21439 0.00931 -0.10222 35 1PY 0.22113 -0.00740 0.14119 0.03313 -0.15847 36 1PZ 0.34443 0.01205 0.26347 0.04881 -0.04018 37 1D 0 0.02511 0.00338 0.01993 0.01324 -0.00745 38 1D+1 0.00732 0.00589 0.02286 0.00836 -0.00146 39 1D-1 0.03558 -0.00644 0.02984 -0.00829 -0.01527 40 1D+2 -0.04139 0.00035 0.02529 0.00634 -0.00601 41 1D-2 0.03906 0.00123 0.06340 0.01583 -0.05739 42 13 O 1S 0.09009 -0.02427 -0.14042 -0.00534 0.01106 43 1PX 0.13520 -0.03738 -0.13310 -0.00422 -0.10322 44 1PY 0.13517 0.01131 0.36546 0.06486 -0.26222 45 1PZ 0.40577 0.00874 0.15480 0.07289 -0.04558 46 14 C 1S -0.02888 -0.02074 -0.01283 -0.02967 -0.03302 47 1PX 0.12058 -0.11895 -0.15997 -0.17490 0.02626 48 1PY 0.07121 -0.04022 -0.19313 0.42924 -0.11918 49 1PZ 0.10483 -0.05705 -0.09977 -0.26538 0.13856 50 15 H 1S 0.00438 -0.01015 -0.11646 0.35524 -0.13454 51 16 H 1S 0.10981 -0.09518 -0.11406 -0.27051 0.09144 52 17 C 1S -0.04929 0.01755 0.00549 0.03640 -0.03574 53 1PX 0.14346 0.15038 -0.23120 0.02177 -0.04179 54 1PY 0.00314 0.00562 0.08279 0.42864 0.35498 55 1PZ 0.06569 0.12156 -0.08398 0.12048 0.14590 56 18 H 1S 0.08123 0.12160 -0.09400 0.22147 0.17234 57 19 H 1S -0.00261 0.02401 -0.09974 -0.26703 -0.26888 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45783 -0.44366 -0.43623 -0.42760 1 1 C 1S 0.00769 0.02966 0.00486 0.01693 -0.00619 2 1PX -0.10789 -0.27342 0.09001 -0.02554 0.01665 3 1PY -0.15865 -0.04017 0.02195 0.30218 -0.04322 4 1PZ 0.29514 -0.12313 -0.25721 0.06162 0.02582 5 2 C 1S -0.04250 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823281 Mulliken charges: 1 1 C -0.055066 2 C -0.259826 3 C 0.204576 4 C -0.142572 5 C -0.069760 6 C -0.221146 7 H 0.141276 8 H 0.160594 9 H 0.143325 10 H 0.154492 11 O -0.638893 12 S 1.198224 13 O -0.633290 14 C -0.089100 15 H 0.147764 16 H 0.147602 17 C -0.543537 18 H 0.178618 19 H 0.176719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086210 2 C -0.099232 3 C 0.204576 4 C -0.142572 5 C 0.073565 6 C -0.066653 11 O -0.638893 12 S 1.198224 13 O -0.633290 14 C 0.206265 17 C -0.188200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8233 Y= 0.5578 Z= -0.3783 Tot= 2.9026 N-N= 3.373228291112D+02 E-N=-6.031617674598D+02 KE=-3.430492099809D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168726 -0.903679 2 O -1.101695 -1.079921 3 O -1.080538 -0.892998 4 O -1.018477 -1.014037 5 O -0.992458 -1.003338 6 O -0.905710 -0.908861 7 O -0.848934 -0.859795 8 O -0.775914 -0.777241 9 O -0.747682 -0.660573 10 O -0.716768 -0.679259 11 O -0.636879 -0.621371 12 O -0.613554 -0.579014 13 O -0.593777 -0.609625 14 O -0.561414 -0.453778 15 O -0.544893 -0.421086 16 O -0.540170 -0.425505 17 O -0.531535 -0.525535 18 O -0.518623 -0.427063 19 O -0.513139 -0.530827 20 O -0.496820 -0.469454 21 O -0.481657 -0.445747 22 O -0.457825 -0.442660 23 O -0.443657 -0.332508 24 O -0.436229 -0.436659 25 O -0.427599 -0.277498 26 O -0.401436 -0.383977 27 O -0.380396 -0.366191 28 O -0.343865 -0.288806 29 O -0.312840 -0.335454 30 V -0.038847 -0.289012 31 V -0.013090 -0.178123 32 V 0.022828 -0.163900 33 V 0.030632 -0.238725 34 V 0.040743 -0.195488 35 V 0.088654 -0.205996 36 V 0.100929 -0.068759 37 V 0.138624 -0.214489 38 V 0.140094 -0.210257 39 V 0.156046 -0.225796 40 V 0.165472 -0.197082 41 V 0.179567 -0.216202 42 V 0.185487 -0.207827 43 V 0.189848 -0.214358 44 V 0.203132 -0.217400 45 V 0.205674 -0.239002 46 V 0.209827 -0.244585 47 V 0.210861 -0.255884 48 V 0.212341 -0.238438 49 V 0.219677 -0.221960 50 V 0.221213 -0.212597 51 V 0.222671 -0.224501 52 V 0.234434 -0.256047 53 V 0.279244 -0.063831 54 V 0.288641 -0.119641 55 V 0.294541 -0.095716 56 V 0.299881 -0.102755 57 V 0.331088 -0.035814 Total kinetic energy from orbitals=-3.430492099809D+01 1\1\GINC-CX1-102-15-3\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Oct-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint\\Title Card Required\\0,1\C,-2.7168055708,-1. 1462253323,-0.4436201914\C,-1.5607897328,-1.5573024214,0.1296440062\C, -0.5812502994,-0.6044237497,0.6467437845\C,-0.8866825386,0.81628462,0. 5121867532\C,-2.1347642753,1.1931170145,-0.1421419975\C,-3.0133593457, 0.2637879604,-0.587323645\H,-3.4547867816,-1.8585486643,-0.8129915222\ H,-1.3286396066,-2.6155257613,0.2425347282\H,-2.3357324137,2.259813369 8,-0.2482776237\H,-3.9525627667,0.5413728975,-1.0604705397\O,1.4539505 776,1.1915616566,-0.5630994829\S,1.9821234575,-0.1621924705,-0.6112670 456\O,3.2558478195,-0.6402883745,-0.1778355288\C,0.0397592207,1.769952 7158,0.8446948464\H,-0.0736217812,2.8085043647,0.5563652636\H,0.866652 8893,1.6008322165,1.5247823551\C,0.6376263256,-1.0377128202,1.10333145 59\H,1.2533760622,-0.4589966124,1.7839973604\H,0.8990337601,-2.0880456 093,1.1242920232\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0037277\RMS D=5.032e-09\RMSF=2.407e-05\Dipole=-1.1117916,0.2160716,-0.1461425\PG=C 01 [X(C8H8O2S1)]\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 15:14:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7168055708,-1.1462253323,-0.4436201914 C,0,-1.5607897328,-1.5573024214,0.1296440062 C,0,-0.5812502994,-0.6044237497,0.6467437845 C,0,-0.8866825386,0.81628462,0.5121867532 C,0,-2.1347642753,1.1931170145,-0.1421419975 C,0,-3.0133593457,0.2637879604,-0.587323645 H,0,-3.4547867816,-1.8585486643,-0.8129915222 H,0,-1.3286396066,-2.6155257613,0.2425347282 H,0,-2.3357324137,2.2598133698,-0.2482776237 H,0,-3.9525627667,0.5413728975,-1.0604705397 O,0,1.4539505776,1.1915616566,-0.5630994829 S,0,1.9821234575,-0.1621924705,-0.6112670456 O,0,3.2558478195,-0.6402883745,-0.1778355288 C,0,0.0397592207,1.7699527158,0.8446948464 H,0,-0.0736217812,2.8085043647,0.5563652636 H,0,0.8666528893,1.6008322165,1.5247823551 C,0,0.6376263256,-1.0377128202,1.1033314559 H,0,1.2533760622,-0.4589966124,1.7839973604 H,0,0.8990337601,-2.0880456093,1.1242920232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0776 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2072 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6455 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6092 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3793 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0017 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4956 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6093 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.901 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4932 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3096 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8779 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.9336 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 107.4965 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.7378 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 95.8551 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.1095 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 124.0102 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.0744 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3439 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.9934 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.8324 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6101 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1548 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9846 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.895 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0651 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2759 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6126 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.772 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3395 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5811 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.5895 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4599 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5317 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7998 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1616 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.126 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2359 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.8291 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.9188 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4536 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6361 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6884 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.951 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0826 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.5568 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.7976 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.3655 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.6 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.3862 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8183 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.2161 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1708 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9451 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.496 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.388 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -104.3215 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -76.3286 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -56.6331 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 179.4854 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 -2.716806 -1.146225 -0.443620 2 6 0 -1.560790 -1.557302 0.129644 3 6 0 -0.581250 -0.604424 0.646744 4 6 0 -0.886683 0.816285 0.512187 5 6 0 -2.134764 1.193117 -0.142142 6 6 0 -3.013359 0.263788 -0.587324 7 1 0 -3.454787 -1.858549 -0.812992 8 1 0 -1.328640 -2.615526 0.242535 9 1 0 -2.335732 2.259813 -0.248278 10 1 0 -3.952563 0.541373 -1.060471 11 8 0 1.453951 1.191562 -0.563099 12 16 0 1.982123 -0.162192 -0.611267 13 8 0 3.255848 -0.640288 -0.177836 14 6 0 0.039759 1.769953 0.844695 15 1 0 -0.073622 2.808504 0.556365 16 1 0 0.866653 1.600832 1.524782 17 6 0 0.637626 -1.037713 1.103331 18 1 0 1.253376 -0.458997 1.783997 19 1 0 0.899034 -2.088046 1.124292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458259 1.461119 0.000000 4 C 2.848572 2.496933 1.459386 0.000000 5 C 2.429441 2.822786 2.503378 1.458718 0.000000 6 C 1.448010 2.437288 2.862144 2.457016 1.354167 7 H 1.090163 2.136945 3.458449 3.937765 3.391926 8 H 2.134633 1.089254 2.183233 3.470643 3.911978 9 H 3.432852 3.913277 3.476079 2.182161 1.090639 10 H 2.180731 3.397262 3.948820 3.456653 2.138338 11 O 4.782753 4.138213 2.971755 2.603005 3.613320 12 S 4.803786 3.879113 2.889471 3.232586 4.359553 13 O 5.999934 4.912785 3.924862 4.445030 5.693975 14 C 4.214558 3.760809 2.462215 1.370525 2.456652 15 H 4.860687 4.631849 3.451657 2.152199 2.710295 16 H 4.925658 4.220510 2.780383 2.171417 3.457365 17 C 3.695544 2.459893 1.371813 2.471897 3.770140 18 H 4.604010 3.444226 2.163411 2.797087 4.233082 19 H 4.052119 2.705872 2.149518 3.463898 4.644762 6 7 8 9 10 6 C 0.000000 7 H 2.179472 0.000000 8 H 3.437644 2.491516 0.000000 9 H 2.135005 4.304891 5.002406 0.000000 10 H 1.087669 2.463463 4.306832 2.495363 0.000000 11 O 4.562698 5.784576 4.783907 3.949933 5.468136 12 S 5.013669 5.698974 4.208203 4.964046 5.993103 13 O 6.347282 6.849832 5.009571 6.299311 7.357754 14 C 3.693338 5.303376 4.633307 2.660360 4.591045 15 H 4.052859 5.923580 5.576169 2.462855 4.774958 16 H 4.615536 6.008939 4.923529 3.719310 5.570532 17 C 4.228701 4.592811 2.663957 4.641270 5.314639 18 H 4.934634 5.556068 3.700477 4.940017 6.016106 19 H 4.875199 4.770900 2.453214 5.590307 5.935067 11 12 13 14 15 11 O 0.000000 12 S 1.453938 0.000000 13 O 2.598256 1.427870 0.000000 14 C 2.077585 3.102546 4.147054 0.000000 15 H 2.490217 3.796642 4.849597 1.083780 0.000000 16 H 2.207186 2.985840 3.691853 1.083916 1.811193 17 C 2.900524 2.348203 2.941839 2.882243 3.949485 18 H 2.876358 2.521202 2.809190 2.706173 3.734242 19 H 3.729752 2.809655 3.057141 3.962408 5.024420 16 17 18 19 16 H 0.000000 17 C 2.681789 0.000000 18 H 2.111786 1.085065 0.000000 19 H 3.710695 1.082577 1.792922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718389 -1.139974 -0.450887 2 6 0 -1.565133 -1.555336 0.124841 3 6 0 -0.584395 -0.606153 0.646448 4 6 0 -0.885491 0.815648 0.513679 5 6 0 -2.130681 1.197173 -0.143434 6 6 0 -3.010611 0.271125 -0.592797 7 1 0 -3.457314 -1.849551 -0.823644 8 1 0 -1.336248 -2.614410 0.236413 9 1 0 -2.328380 2.264620 -0.248148 10 1 0 -3.947709 0.552205 -1.068051 11 8 0 1.459180 1.186383 -0.554360 12 16 0 1.983713 -0.168748 -0.603568 13 8 0 3.254882 -0.651198 -0.167467 14 6 0 0.042668 1.766110 0.850548 15 1 0 -0.067012 2.805506 0.563834 16 1 0 0.867179 1.593424 1.532629 17 6 0 0.631986 -1.043687 1.105635 18 1 0 1.247437 -0.467952 1.789094 19 1 0 0.890408 -2.094782 1.125373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115045 0.6909314 0.5919847 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137010910231 -2.154239365252 -0.852053376981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.957672198778 -2.939159429871 0.235915527425 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 -1.104346988724 -1.145464045217 1.221609516809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.673336205569 1.541351941815 0.970713021272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.026404092755 2.262328354092 -0.271051502184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689230274047 0.512351152874 -1.120224681509 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.533376572236 -3.495144170099 -1.556461366468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.525142538885 -4.940519606011 0.446755290446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399999951867 4.279512063638 -0.468931559879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.460088556503 1.043515500364 -2.018324012900 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 O11 Shell 11 SP 6 bf 29 - 32 2.757450995092 2.241938772411 -1.047588512701 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 S12 Shell 12 SPD 6 bf 33 - 41 3.748675205901 -0.318887953389 -1.140577587536 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 O13 Shell 13 SP 6 bf 42 - 45 6.150836394997 -1.230585958689 -0.316466303693 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.080630838220 3.337464921977 1.607303516560 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -0.126634472976 5.301638735133 1.065492536354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.638731726830 3.011135696352 2.896249504705 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.194281077634 -1.972281686204 2.089347021791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.357313796436 -0.884300934879 3.380898049898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.682626679585 -3.958563605341 2.126647230464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3228291112 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372773864962E-02 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10170 -1.08054 -1.01848 -0.99246 Alpha occ. eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63688 -0.61355 -0.59378 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53154 -0.51862 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45783 -0.44366 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40144 -0.38040 -0.34386 -0.31284 Alpha virt. eigenvalues -- -0.03885 -0.01309 0.02283 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10093 0.13862 0.14009 0.15605 Alpha virt. eigenvalues -- 0.16547 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21086 0.21234 0.21968 Alpha virt. eigenvalues -- 0.22121 0.22267 0.23443 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10170 -1.08054 -1.01848 -0.99246 1 1 C 1S 0.00818 0.29045 -0.16780 0.37548 -0.14900 2 1PX 0.00533 0.08267 -0.03728 0.01592 -0.09563 3 1PY 0.00230 0.06407 -0.03369 0.06209 0.10127 4 1PZ 0.00230 0.04143 -0.01937 0.00850 -0.04709 5 2 C 1S 0.02049 0.31360 -0.15215 0.15295 -0.36894 6 1PX 0.01012 -0.00937 0.02584 -0.16208 -0.04611 7 1PY 0.00880 0.11236 -0.04604 0.01496 -0.01342 8 1PZ 0.00328 -0.00477 0.01083 -0.07968 -0.02222 9 3 C 1S 0.06763 0.38704 -0.10574 -0.27097 -0.31968 10 1PX 0.02940 -0.04239 0.05036 -0.15114 -0.04398 11 1PY 0.00788 0.04433 0.00594 -0.07187 0.19088 12 1PZ -0.00165 -0.03437 0.01764 -0.06423 -0.00616 13 4 C 1S 0.04712 0.38671 -0.09353 -0.29603 0.27760 14 1PX 0.02078 -0.01401 0.05372 -0.17130 -0.05056 15 1PY -0.01163 -0.05886 0.02782 -0.02849 0.20611 16 1PZ 0.00198 -0.02346 0.01597 -0.07349 -0.03552 17 5 C 1S 0.01238 0.31337 -0.14622 0.12590 0.39188 18 1PX 0.00716 0.03508 0.00822 -0.14042 0.02515 19 1PY -0.00488 -0.10197 0.05331 -0.09076 0.00511 20 1PZ 0.00259 0.01689 0.00184 -0.06987 0.01302 21 6 C 1S 0.00694 0.28452 -0.16329 0.35603 0.19439 22 1PX 0.00477 0.10055 -0.04684 0.03782 0.05229 23 1PY -0.00079 -0.01980 0.01451 -0.06045 0.13278 24 1PZ 0.00206 0.05062 -0.02431 0.01933 0.02716 25 7 H 1S 0.00148 0.08377 -0.05251 0.14488 -0.06089 26 8 H 1S 0.00779 0.09562 -0.04685 0.04015 -0.16972 27 9 H 1S 0.00349 0.09745 -0.04397 0.02721 0.18066 28 10 H 1S 0.00116 0.08087 -0.05035 0.13530 0.07821 29 11 O 1S 0.40301 0.17181 0.59214 0.15158 0.03341 30 1PX 0.10519 -0.01923 0.04830 0.06496 -0.01664 31 1PY -0.21447 -0.04561 -0.17581 -0.05223 0.01446 32 1PZ 0.01644 0.01607 -0.00713 -0.04662 0.01550 33 12 S 1S 0.62414 -0.03498 0.04116 0.03674 -0.00784 34 1PX 0.15319 -0.15549 -0.28724 0.00748 0.03915 35 1PY 0.12473 0.09514 0.32014 0.08986 0.01917 36 1PZ 0.11723 -0.01002 -0.05779 -0.04711 -0.01501 37 1D 0 -0.05505 0.00336 -0.01127 -0.01133 -0.00328 38 1D+1 0.02966 -0.01632 -0.02715 0.00321 0.00485 39 1D-1 -0.01117 0.00662 0.01357 0.00005 0.00207 40 1D+2 0.00546 -0.02475 -0.07265 -0.01776 0.00298 41 1D-2 -0.07477 0.00618 -0.00818 -0.01076 -0.00622 42 13 O 1S 0.47644 -0.24388 -0.49712 -0.03439 0.04961 43 1PX -0.23623 0.07412 0.13663 0.01029 -0.00388 44 1PY 0.11704 -0.02569 -0.02513 0.01214 0.00987 45 1PZ -0.06828 0.03241 0.05103 -0.00949 -0.00915 46 14 C 1S 0.03909 0.20253 0.00439 -0.35180 0.29799 47 1PX 0.00704 -0.05693 0.03665 0.04901 -0.08989 48 1PY -0.02379 -0.08030 0.00036 0.08842 -0.01658 49 1PZ -0.00396 -0.02784 -0.00592 0.00468 -0.03657 50 15 H 1S 0.00920 0.06776 0.00097 -0.12338 0.14055 51 16 H 1S 0.03054 0.07831 0.01726 -0.15470 0.09029 52 17 C 1S 0.09266 0.17718 -0.02922 -0.29964 -0.30788 53 1PX 0.01509 -0.09351 0.01906 0.07323 0.10418 54 1PY 0.02794 0.04496 0.00936 -0.06391 0.01436 55 1PZ -0.02727 -0.03525 0.00455 0.01837 0.03987 56 18 H 1S 0.05529 0.06384 -0.00555 -0.13610 -0.09485 57 19 H 1S 0.03381 0.05445 -0.01879 -0.10075 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 1 1 C 1S 0.30810 0.26583 0.10556 0.14557 -0.19163 2 1PX 0.08566 -0.18384 -0.14768 -0.00136 0.05207 3 1PY -0.16064 0.08731 0.17028 -0.11664 0.12757 4 1PZ 0.04257 -0.09416 -0.07209 -0.00370 0.02520 5 2 C 1S 0.26841 -0.20906 -0.29716 -0.04884 0.12723 6 1PX -0.17800 -0.11903 -0.02563 -0.16438 0.19325 7 1PY -0.03355 -0.05234 0.20079 -0.04613 0.03846 8 1PZ -0.08742 -0.06518 -0.00812 -0.09069 0.09380 9 3 C 1S -0.15294 -0.16670 0.20034 -0.16267 0.13002 10 1PX -0.14894 0.23830 -0.02322 0.05165 -0.10679 11 1PY 0.04234 -0.03084 0.31801 0.09765 -0.10786 12 1PZ -0.06094 0.10567 0.00150 0.00064 -0.07647 13 4 C 1S 0.10523 -0.20154 0.22704 0.14015 -0.15569 14 1PX 0.14441 0.18319 0.10350 -0.08953 0.12485 15 1PY 0.13545 0.11263 -0.28261 0.08282 -0.05994 16 1PZ 0.06289 0.08337 0.06125 -0.03762 0.06830 17 5 C 1S -0.29643 -0.17197 -0.28259 0.08107 -0.10912 18 1PX 0.14324 -0.15731 0.06826 0.15557 -0.19414 19 1PY 0.05008 -0.02315 -0.18795 0.05886 -0.06541 20 1PZ 0.07047 -0.08483 0.03764 0.08290 -0.10084 21 6 C 1S -0.25347 0.30962 0.09801 -0.16794 0.18860 22 1PX -0.03502 -0.12675 -0.06210 0.05796 -0.07494 23 1PY -0.20857 -0.13704 -0.22854 -0.06920 0.10485 24 1PZ -0.01924 -0.06661 -0.03095 0.02957 -0.03902 25 7 H 1S 0.15548 0.17759 0.05643 0.11278 -0.16622 26 8 H 1S 0.11192 -0.08049 -0.25494 -0.02162 0.06548 27 9 H 1S -0.12274 -0.06707 -0.24896 0.04948 -0.06183 28 10 H 1S -0.12194 0.19835 0.04974 -0.12442 0.15267 29 11 O 1S 0.05054 -0.04628 -0.03648 -0.41119 -0.30380 30 1PX -0.03121 -0.04680 0.00918 0.08616 0.05607 31 1PY 0.03600 0.02007 -0.03577 -0.24646 -0.16233 32 1PZ 0.03218 0.06666 -0.02036 -0.03949 0.01664 33 12 S 1S -0.03713 0.01425 0.00771 0.41364 0.31730 34 1PX 0.04404 -0.04531 0.00505 -0.07484 -0.00707 35 1PY 0.01870 -0.04694 0.01641 -0.03756 -0.00534 36 1PZ -0.01795 0.06685 -0.02192 0.00028 -0.04352 37 1D 0 -0.00344 0.01120 -0.00361 0.00862 -0.00014 38 1D+1 0.00513 -0.00718 0.00104 -0.00661 -0.00163 39 1D-1 0.00401 0.00232 0.00042 -0.00336 0.00608 40 1D+2 0.00529 0.00477 0.00185 -0.00834 0.00241 41 1D-2 -0.00602 0.00888 -0.00421 0.00765 0.00220 42 13 O 1S 0.06769 -0.04555 0.01006 -0.41189 -0.29672 43 1PX 0.00663 -0.01565 0.00530 -0.19154 -0.15663 44 1PY 0.00848 -0.01255 0.00731 0.05149 0.06853 45 1PZ -0.00959 0.02531 -0.01154 -0.04624 -0.07755 46 14 C 1S 0.37820 0.26305 -0.15394 -0.11669 0.20949 47 1PX -0.01656 0.09875 -0.03084 -0.14324 0.11418 48 1PY 0.00054 0.04049 -0.18315 -0.06434 0.09305 49 1PZ -0.00078 0.05374 0.00334 -0.01978 0.09779 50 15 H 1S 0.17364 0.12870 -0.17565 -0.08361 0.13058 51 16 H 1S 0.16102 0.18875 -0.07480 -0.11684 0.17095 52 17 C 1S -0.32728 0.32709 -0.16770 0.10093 -0.24088 53 1PX 0.03943 0.09174 -0.07847 0.16449 -0.11428 54 1PY 0.00044 0.01059 0.15466 0.00915 0.03070 55 1PZ 0.01142 0.05287 -0.03179 0.01542 -0.11705 56 18 H 1S -0.12882 0.21031 -0.07594 0.10794 -0.17711 57 19 H 1S -0.14470 0.15784 -0.17707 0.06744 -0.15037 11 12 13 14 15 O O O O O Eigenvalues -- -0.63688 -0.61355 -0.59378 -0.56141 -0.54489 1 1 C 1S -0.03274 -0.03113 -0.18268 -0.00432 -0.02848 2 1PX 0.27510 0.12703 0.10987 0.00950 -0.16982 3 1PY 0.18990 -0.27656 0.12773 -0.00329 -0.10035 4 1PZ 0.14153 0.06507 0.05639 0.09736 -0.02923 5 2 C 1S -0.00748 0.07972 0.17719 0.00431 0.00153 6 1PX -0.12531 -0.20471 0.06607 -0.09691 0.06639 7 1PY 0.25005 -0.18308 -0.20865 -0.02389 -0.07539 8 1PZ -0.05740 -0.09872 0.03374 0.08275 0.11082 9 3 C 1S -0.10299 -0.02734 -0.21069 -0.00374 0.03530 10 1PX -0.15033 0.07579 -0.14927 -0.06077 -0.17325 11 1PY 0.07301 0.27016 0.03597 0.01848 0.08677 12 1PZ -0.06409 0.05656 -0.06079 0.23585 0.05422 13 4 C 1S -0.09589 -0.01552 0.21246 0.01728 0.06755 14 1PX -0.11844 0.18835 0.11583 -0.07699 -0.14101 15 1PY -0.14146 -0.20243 0.13188 0.00411 -0.14890 16 1PZ -0.05571 0.10841 0.04893 0.23944 0.02292 17 5 C 1S -0.00209 0.07564 -0.17456 -0.00563 0.01413 18 1PX -0.00472 -0.25136 0.03370 -0.08433 0.05796 19 1PY -0.27971 0.06204 -0.22367 -0.04694 0.00880 20 1PZ -0.00069 -0.12399 0.01627 0.08643 0.08648 21 6 C 1S -0.04180 -0.02305 0.19246 0.01166 -0.01738 22 1PX 0.32490 0.00214 -0.13989 0.00290 -0.14108 23 1PY -0.04220 0.31660 0.03660 0.02897 0.02738 24 1PZ 0.16625 0.00448 -0.07117 0.09384 -0.02242 25 7 H 1S -0.25365 0.03097 -0.21554 -0.02961 0.12468 26 8 H 1S -0.17872 0.11333 0.24420 0.01035 0.07243 27 9 H 1S -0.17841 0.10810 -0.25040 -0.03114 0.00038 28 10 H 1S -0.25651 0.03841 0.20751 -0.01923 0.09077 29 11 O 1S 0.01709 -0.02843 0.01995 -0.12503 0.22084 30 1PX -0.02632 -0.04989 -0.03862 0.42060 0.07988 31 1PY 0.04997 -0.03377 -0.02339 -0.08974 0.46958 32 1PZ 0.11509 0.14718 -0.01692 -0.27890 0.06544 33 12 S 1S -0.00366 -0.03349 -0.02013 -0.07739 -0.01245 34 1PX -0.01564 -0.05008 -0.02917 0.20625 0.31358 35 1PY -0.03576 0.00336 -0.01841 0.30791 -0.12345 36 1PZ 0.10660 0.12513 0.02472 -0.27357 0.02597 37 1D 0 0.01297 0.00983 0.00223 -0.01953 0.00908 38 1D+1 -0.00110 -0.00386 0.00300 -0.01028 0.02041 39 1D-1 0.00620 0.01344 -0.00595 -0.00228 -0.00227 40 1D+2 0.00129 0.00340 -0.00630 -0.03313 0.04804 41 1D-2 0.00734 -0.00049 -0.00742 0.03786 0.02847 42 13 O 1S -0.03597 0.03203 0.02081 0.06336 -0.31520 43 1PX -0.04655 0.01056 0.00243 0.27810 -0.38437 44 1PY -0.00608 -0.00696 -0.03697 0.20132 0.17808 45 1PZ 0.05940 0.09068 0.04097 -0.17379 -0.18869 46 14 C 1S 0.05903 -0.05714 -0.02333 0.05247 -0.03561 47 1PX 0.23428 0.18038 -0.20854 -0.08220 0.13057 48 1PY 0.11902 -0.26769 -0.27727 0.01649 0.03468 49 1PZ 0.09844 0.13163 -0.07996 0.24765 0.06129 50 15 H 1S 0.06888 -0.22917 -0.17242 -0.00516 -0.01015 51 16 H 1S 0.18784 0.15700 -0.12326 0.08721 0.08538 52 17 C 1S 0.07084 -0.06154 0.02573 0.06338 -0.01172 53 1PX 0.25886 0.06929 0.28172 -0.06730 0.09083 54 1PY -0.00755 0.30601 -0.17530 0.00301 -0.04049 55 1PZ 0.12395 0.06832 0.11822 0.26292 0.15597 56 18 H 1S 0.18724 0.13682 0.10469 0.11362 0.08624 57 19 H 1S 0.07756 -0.20239 0.17714 0.01971 0.04170 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53154 -0.51862 -0.51314 -0.49682 1 1 C 1S -0.02324 0.02698 0.03758 -0.05883 0.00800 2 1PX -0.20240 0.22873 0.12227 0.10154 -0.11275 3 1PY 0.01548 0.07481 0.17698 -0.02858 0.30332 4 1PZ -0.07553 0.13373 0.05214 0.03691 0.10488 5 2 C 1S 0.02214 0.06660 0.00125 0.05272 0.06197 6 1PX 0.19053 -0.11532 -0.05708 -0.08149 0.08336 7 1PY -0.00693 0.43537 -0.00587 -0.11336 -0.10030 8 1PZ 0.12480 -0.02591 -0.03847 -0.04605 0.20991 9 3 C 1S 0.02184 0.05036 -0.03268 0.02937 -0.03622 10 1PX -0.19909 -0.19932 0.21613 0.09582 -0.00935 11 1PY -0.03191 -0.01139 -0.16549 0.11232 -0.15902 12 1PZ -0.06499 -0.05135 0.09519 0.05426 0.16788 13 4 C 1S 0.02482 -0.03893 -0.03187 -0.00671 -0.05853 14 1PX -0.20630 0.13910 0.14142 -0.08177 -0.13445 15 1PY -0.06114 0.03771 0.26102 -0.05195 0.17096 16 1PZ -0.04440 0.09128 0.04430 -0.11540 0.11239 17 5 C 1S 0.02194 -0.06571 -0.00336 -0.07175 0.04172 18 1PX 0.15967 -0.06006 -0.04429 0.07661 0.06108 19 1PY 0.09097 0.44759 -0.00641 -0.10640 0.13176 20 1PZ 0.11854 -0.02140 -0.03975 -0.00673 0.19104 21 6 C 1S -0.02292 -0.03168 0.03748 0.05230 0.02148 22 1PX -0.17110 -0.28845 0.16317 -0.09464 -0.01666 23 1PY -0.10736 -0.03480 -0.10627 0.05677 -0.30629 24 1PZ -0.05842 -0.13627 0.06918 -0.07948 0.14943 25 7 H 1S 0.10193 -0.16882 -0.14372 -0.08168 -0.11740 26 8 H 1S 0.05546 -0.28773 -0.01022 0.08341 0.13064 27 9 H 1S 0.04886 0.29747 -0.00165 -0.11611 0.09898 28 10 H 1S 0.09376 0.19802 -0.12672 0.12684 -0.08604 29 11 O 1S -0.16530 0.02519 0.01466 -0.00373 0.05781 30 1PX 0.19784 0.01097 0.20879 0.02399 -0.17680 31 1PY -0.20340 0.03696 0.17336 0.03481 -0.02637 32 1PZ 0.33136 -0.03104 0.28051 -0.05425 -0.05901 33 12 S 1S -0.08450 -0.01274 -0.09967 -0.00933 0.04076 34 1PX -0.06278 0.02729 0.21439 0.00931 -0.10222 35 1PY 0.22113 -0.00740 0.14119 0.03313 -0.15847 36 1PZ 0.34443 0.01205 0.26347 0.04881 -0.04018 37 1D 0 0.02511 0.00338 0.01993 0.01324 -0.00745 38 1D+1 0.00732 0.00589 0.02286 0.00836 -0.00146 39 1D-1 0.03558 -0.00644 0.02984 -0.00829 -0.01527 40 1D+2 -0.04139 0.00035 0.02529 0.00634 -0.00601 41 1D-2 0.03906 0.00123 0.06340 0.01583 -0.05739 42 13 O 1S 0.09009 -0.02427 -0.14042 -0.00534 0.01106 43 1PX 0.13520 -0.03738 -0.13310 -0.00422 -0.10322 44 1PY 0.13517 0.01131 0.36546 0.06486 -0.26222 45 1PZ 0.40577 0.00874 0.15480 0.07289 -0.04558 46 14 C 1S -0.02888 -0.02074 -0.01283 -0.02967 -0.03302 47 1PX 0.12058 -0.11895 -0.15997 -0.17490 0.02626 48 1PY 0.07121 -0.04022 -0.19313 0.42924 -0.11918 49 1PZ 0.10483 -0.05705 -0.09977 -0.26538 0.13856 50 15 H 1S 0.00438 -0.01015 -0.11646 0.35524 -0.13454 51 16 H 1S 0.10981 -0.09518 -0.11406 -0.27051 0.09144 52 17 C 1S -0.04929 0.01755 0.00549 0.03640 -0.03574 53 1PX 0.14346 0.15038 -0.23120 0.02177 -0.04179 54 1PY 0.00314 0.00562 0.08279 0.42864 0.35498 55 1PZ 0.06569 0.12156 -0.08398 0.12048 0.14590 56 18 H 1S 0.08123 0.12160 -0.09400 0.22147 0.17234 57 19 H 1S -0.00261 0.02401 -0.09974 -0.26703 -0.26888 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45783 -0.44366 -0.43623 -0.42760 1 1 C 1S 0.00769 0.02966 0.00486 0.01693 -0.00619 2 1PX -0.10789 -0.27342 0.09001 -0.02554 0.01665 3 1PY -0.15865 -0.04017 0.02195 0.30218 -0.04322 4 1PZ 0.29514 -0.12313 -0.25721 0.06162 0.02582 5 2 C 1S -0.04250 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823281 Mulliken charges: 1 1 C -0.055066 2 C -0.259826 3 C 0.204576 4 C -0.142572 5 C -0.069760 6 C -0.221146 7 H 0.141276 8 H 0.160594 9 H 0.143325 10 H 0.154492 11 O -0.638893 12 S 1.198224 13 O -0.633290 14 C -0.089100 15 H 0.147764 16 H 0.147602 17 C -0.543537 18 H 0.178618 19 H 0.176719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086210 2 C -0.099232 3 C 0.204576 4 C -0.142572 5 C 0.073565 6 C -0.066653 11 O -0.638893 12 S 1.198224 13 O -0.633290 14 C 0.206265 17 C -0.188200 APT charges: 1 1 C 0.118685 2 C -0.407903 3 C 0.489096 4 C -0.430095 5 C 0.039153 6 C -0.439002 7 H 0.172902 8 H 0.183926 9 H 0.161265 10 H 0.201011 11 O -0.536240 12 S 1.399987 13 O -0.836090 14 C 0.039389 15 H 0.185723 16 H 0.129421 17 C -0.885864 18 H 0.186877 19 H 0.227741 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291588 2 C -0.223976 3 C 0.489096 4 C -0.430095 5 C 0.200418 6 C -0.237991 11 O -0.536240 12 S 1.399987 13 O -0.836090 14 C 0.354534 17 C -0.471246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8233 Y= 0.5578 Z= -0.3783 Tot= 2.9026 N-N= 3.373228291112D+02 E-N=-6.031617674579D+02 KE=-3.430492099635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168726 -0.903679 2 O -1.101695 -1.079921 3 O -1.080538 -0.892998 4 O -1.018477 -1.014037 5 O -0.992458 -1.003338 6 O -0.905710 -0.908861 7 O -0.848934 -0.859795 8 O -0.775914 -0.777241 9 O -0.747682 -0.660573 10 O -0.716768 -0.679259 11 O -0.636879 -0.621371 12 O -0.613554 -0.579014 13 O -0.593777 -0.609625 14 O -0.561414 -0.453778 15 O -0.544893 -0.421086 16 O -0.540170 -0.425505 17 O -0.531535 -0.525535 18 O -0.518623 -0.427063 19 O -0.513139 -0.530827 20 O -0.496820 -0.469454 21 O -0.481657 -0.445747 22 O -0.457825 -0.442660 23 O -0.443657 -0.332508 24 O -0.436229 -0.436659 25 O -0.427599 -0.277498 26 O -0.401436 -0.383977 27 O -0.380396 -0.366191 28 O -0.343865 -0.288806 29 O -0.312840 -0.335454 30 V -0.038847 -0.289012 31 V -0.013090 -0.178123 32 V 0.022828 -0.163900 33 V 0.030632 -0.238725 34 V 0.040743 -0.195488 35 V 0.088654 -0.205996 36 V 0.100929 -0.068759 37 V 0.138624 -0.214489 38 V 0.140094 -0.210257 39 V 0.156046 -0.225796 40 V 0.165472 -0.197082 41 V 0.179567 -0.216202 42 V 0.185487 -0.207827 43 V 0.189848 -0.214358 44 V 0.203132 -0.217400 45 V 0.205674 -0.239002 46 V 0.209827 -0.244585 47 V 0.210861 -0.255884 48 V 0.212341 -0.238438 49 V 0.219677 -0.221960 50 V 0.221213 -0.212597 51 V 0.222671 -0.224501 52 V 0.234434 -0.256047 53 V 0.279244 -0.063831 54 V 0.288641 -0.119641 55 V 0.294541 -0.095716 56 V 0.299881 -0.102755 57 V 0.331088 -0.035814 Total kinetic energy from orbitals=-3.430492099635D+01 Exact polarizability: 159.991 -11.128 117.248 17.431 0.067 47.189 Approx polarizability: 127.278 -14.934 106.596 18.793 -1.837 37.927 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 --- -351.9123 -2.9924 -2.3603 -1.9839 0.0201 0.1939 Low frequencies --- 0.3211 66.0426 96.0339 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2623953 37.4795650 41.2739781 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 -- -351.9123 66.0426 96.0339 Red. masses -- 7.2526 7.5147 5.8599 Frc consts -- 0.5292 0.0193 0.0318 IR Inten -- 33.3912 3.0443 0.9147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 11 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 14 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 0.04 0.06 -0.07 -0.03 -0.12 -0.08 -0.01 -0.09 -0.17 19 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.19 4 5 6 A A A Frequencies -- 107.8182 158.4089 218.4334 Red. masses -- 4.9872 13.1328 5.5561 Frc consts -- 0.0342 0.1942 0.1562 IR Inten -- 3.9337 6.9648 38.8354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 -0.11 0.09 0.08 -0.01 0.05 -0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 11 8 -0.15 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 12 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 1 0.11 -0.08 0.17 -0.04 0.01 -0.14 0.22 -0.13 -0.33 16 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2689 291.8003 304.1038 Red. masses -- 3.7027 10.5656 10.8314 Frc consts -- 0.1249 0.5300 0.5902 IR Inten -- 8.2904 42.1749 109.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 11 8 0.05 0.03 -0.01 0.27 0.00 0.39 0.46 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.29 -0.25 -0.13 0.21 13 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 16 1 0.06 0.05 -0.15 -0.04 -0.10 0.09 0.14 0.14 -0.24 17 6 0.00 0.00 -0.08 -0.09 0.06 0.18 0.05 -0.12 -0.18 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.00 0.00 -0.16 -0.11 0.07 0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0250 419.6038 436.5622 Red. masses -- 2.7392 2.6534 2.5803 Frc consts -- 0.1955 0.2752 0.2897 IR Inten -- 15.7481 4.4660 8.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 10 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 11 8 -0.05 -0.04 0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.02 -0.03 15 1 -0.28 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 16 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2813 489.4063 558.2130 Red. masses -- 2.8244 4.8033 6.7801 Frc consts -- 0.3344 0.6778 1.2448 IR Inten -- 7.5864 0.5187 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.04 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 10 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5519 712.7106 747.6580 Red. masses -- 1.4209 1.7295 1.1255 Frc consts -- 0.4191 0.5176 0.3707 IR Inten -- 21.3583 0.6999 7.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 8 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 9 1 0.17 0.00 -0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 11 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 -0.31 0.08 0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 -0.02 0.03 -0.01 0.23 0.07 -0.28 0.29 0.19 -0.47 19 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.8051 822.3800 855.4400 Red. masses -- 1.2855 5.2282 2.8844 Frc consts -- 0.5016 2.0833 1.2436 IR Inten -- 51.6693 5.3960 28.7264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3379 897.8451 945.4327 Red. masses -- 4.4571 1.6001 1.5385 Frc consts -- 2.0957 0.7600 0.8102 IR Inten -- 84.4956 16.3039 6.3112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 9 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.03 -0.12 10 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 12 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 14 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.37 0.02 17 6 0.10 -0.08 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6175 962.5852 985.6966 Red. masses -- 1.5444 1.5123 1.6818 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0103 1.4730 3.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.27 10 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5784 1058.0135 1106.3488 Red. masses -- 1.3833 1.2667 1.7930 Frc consts -- 0.8825 0.8354 1.2931 IR Inten -- 122.3804 19.8924 4.0130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 10 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 11 8 -0.03 0.06 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 15 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 16 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9107 1178.5250 1194.4385 Red. masses -- 1.3701 11.5484 1.0588 Frc consts -- 1.0992 9.4504 0.8900 IR Inten -- 11.9828 266.7736 1.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4317 1301.8595 1322.5759 Red. masses -- 1.3234 1.1475 1.2031 Frc consts -- 1.2605 1.1459 1.2399 IR Inten -- 1.0026 27.1550 23.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.02 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6570 1382.1573 1448.0350 Red. masses -- 1.9045 1.9545 6.5192 Frc consts -- 2.0744 2.1999 8.0539 IR Inten -- 7.2180 14.5335 16.7666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 10 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 15 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 17 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7226 1651.1770 1658.8136 Red. masses -- 8.3349 9.6260 9.8547 Frc consts -- 12.1466 15.4626 15.9768 IR Inten -- 140.4468 98.3277 18.2577 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.18 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.09 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.07 0.08 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2985 2707.7540 2709.9944 Red. masses -- 9.6140 1.0962 1.0939 Frc consts -- 17.0374 4.7356 4.7333 IR Inten -- 48.7128 34.8900 63.5852 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 15 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.06 17 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 18 1 -0.02 0.01 0.01 0.06 0.06 0.07 -0.49 -0.40 -0.53 19 1 0.00 0.02 0.00 -0.02 0.07 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8958 2746.8341 2756.4966 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5383 50.2330 72.0455 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2228 2765.5712 2776.0812 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7897 IR Inten -- 224.9900 208.9104 112.4867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 8 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 0.04 -0.16 0.02 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 10 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 0.07 -0.69 0.19 0.02 -0.22 0.06 -0.02 0.17 -0.05 16 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 0.10 -0.02 0.08 17 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 0.03 0.03 0.04 0.09 0.09 0.10 0.29 0.28 0.33 19 1 0.03 -0.11 0.00 0.06 -0.22 0.00 0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.209642612.041123048.62814 X 0.99981 0.00228 0.01922 Y -0.00237 0.99998 0.00494 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03316 0.02841 Rotational constants (GHZ): 2.01150 0.69093 0.59198 1 imaginary frequencies ignored. Zero-point vibrational energy 346303.7 (Joules/Mol) 82.76857 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.02 138.17 155.13 227.91 314.28 (Kelvin) 344.25 419.84 437.54 500.73 603.72 628.11 644.98 704.15 803.14 1018.01 1025.43 1075.71 1170.88 1183.22 1230.79 1285.31 1291.80 1360.27 1374.92 1384.94 1418.20 1497.16 1522.24 1591.79 1678.92 1695.63 1718.53 1829.30 1873.08 1902.89 1956.24 1988.61 2083.40 2262.79 2375.67 2386.66 2495.27 3895.85 3899.07 3947.85 3952.08 3965.98 3972.78 3979.04 3994.16 Zero-point correction= 0.131900 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095807 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.476 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.408 32.261 27.864 Vibration 1 0.597 1.970 4.268 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.972 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.394 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.855287D-44 -44.067888 -101.470062 Total V=0 0.399780D+17 16.601821 38.227105 Vib (Bot) 0.104415D-57 -57.981238 -133.506734 Vib (Bot) 1 0.312451D+01 0.494781 1.139276 Vib (Bot) 2 0.213864D+01 0.330138 0.760171 Vib (Bot) 3 0.190048D+01 0.278862 0.642104 Vib (Bot) 4 0.127685D+01 0.106139 0.244395 Vib (Bot) 5 0.906149D+00 -0.042800 -0.098551 Vib (Bot) 6 0.819773D+00 -0.086307 -0.198728 Vib (Bot) 7 0.654712D+00 -0.183950 -0.423560 Vib (Bot) 8 0.623916D+00 -0.204874 -0.471739 Vib (Bot) 9 0.530811D+00 -0.275060 -0.633349 Vib (Bot) 10 0.418591D+00 -0.378210 -0.870860 Vib (Bot) 11 0.397064D+00 -0.401139 -0.923658 Vib (Bot) 12 0.383077D+00 -0.416714 -0.959519 Vib (Bot) 13 0.338966D+00 -0.469844 -1.081857 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488057D+03 2.688471 6.190433 Vib (V=0) 1 0.366426D+01 0.563986 1.298626 Vib (V=0) 2 0.269631D+01 0.430770 0.991885 Vib (V=0) 3 0.246515D+01 0.391843 0.902252 Vib (V=0) 4 0.187126D+01 0.272133 0.626609 Vib (V=0) 5 0.153494D+01 0.186092 0.428493 Vib (V=0) 6 0.146022D+01 0.164419 0.378589 Vib (V=0) 7 0.132380D+01 0.121823 0.280507 Vib (V=0) 8 0.129954D+01 0.113791 0.262014 Vib (V=0) 9 0.122922D+01 0.089629 0.206379 Vib (V=0) 10 0.115209D+01 0.061486 0.141576 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112988D+01 0.053032 0.122111 Vib (V=0) 13 0.110407D+01 0.042996 0.099001 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956832D+06 5.980836 13.771383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015390 0.000015503 -0.000007189 2 6 0.000020447 0.000007545 0.000020514 3 6 -0.000096670 0.000033611 -0.000039646 4 6 -0.000028028 -0.000036294 -0.000011196 5 6 0.000014240 0.000004877 0.000010369 6 6 -0.000003929 -0.000018777 -0.000001422 7 1 0.000000349 -0.000000075 -0.000000792 8 1 -0.000000080 -0.000000538 -0.000000764 9 1 -0.000000063 0.000000138 -0.000000241 10 1 -0.000000303 0.000000106 -0.000000518 11 8 -0.000032247 0.000043720 0.000017012 12 16 0.000012693 -0.000010113 -0.000041807 13 8 0.000020514 -0.000008372 0.000011524 14 6 0.000040374 0.000014251 -0.000010066 15 1 0.000000405 0.000001194 -0.000000811 16 1 -0.000000845 0.000002066 0.000004884 17 6 0.000077720 -0.000029674 0.000001618 18 1 -0.000002097 0.000005003 0.000027700 19 1 -0.000007091 -0.000024171 0.000020832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096670 RMS 0.000024074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093011 RMS 0.000024425 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 --- -0.04655 0.00551 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01967 0.02277 0.02299 Eigenvalues --- 0.02523 0.02692 0.02820 0.03043 0.03254 Eigenvalues --- 0.03492 0.06195 0.07607 0.07987 0.08866 Eigenvalues --- 0.09868 0.10365 0.10811 0.10943 0.11154 Eigenvalues --- 0.11250 0.13820 0.14800 0.14982 0.16397 Eigenvalues --- 0.19385 0.22350 0.25551 0.26235 0.26446 Eigenvalues --- 0.26661 0.27211 0.27430 0.27739 0.28039 Eigenvalues --- 0.30897 0.40265 0.41088 0.43451 0.45181 Eigenvalues --- 0.49218 0.62237 0.64064 0.67306 0.70981 Eigenvalues --- 0.92495 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69535 0.31170 -0.28436 0.25493 -0.24073 R15 R13 A21 R7 R9 1 -0.16526 0.16021 -0.14703 0.12454 0.11187 Angle between quadratic step and forces= 68.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028083 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00001 0.00000 0.00001 0.00001 2.55917 R2 2.73634 -0.00002 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 -0.00001 0.00000 -0.00002 -0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.59235 0.00009 0.00000 0.00005 0.00005 2.59240 R8 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R9 2.58992 0.00005 0.00000 0.00001 0.00001 2.58993 R10 2.55900 0.00001 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74755 0.00003 0.00000 -0.00002 -0.00002 2.74753 R14 3.92607 0.00000 0.00000 -0.00004 -0.00004 3.92602 R15 4.17098 0.00000 0.00000 0.00014 0.00014 4.17112 R16 2.69828 0.00002 0.00000 -0.00001 -0.00001 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04830 0.00001 0.00000 0.00000 0.00000 2.04830 R19 2.05048 0.00002 0.00000 0.00001 0.00001 2.05049 R20 2.04577 0.00002 0.00000 0.00003 0.00003 2.04580 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12248 0.00001 0.00000 0.00000 0.00000 2.12249 A5 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10304 -0.00003 0.00000 -0.00002 -0.00002 2.10303 A9 2.12248 0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06225 -0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11012 0.00006 0.00000 0.00004 0.00004 2.11016 A12 2.10300 -0.00005 0.00000 -0.00002 -0.00002 2.10299 A13 2.12387 0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12814 0.00006 0.00000 0.00009 0.00009 2.12823 A20 1.87617 0.00004 0.00000 0.00007 0.00007 1.87624 A21 2.24690 0.00000 0.00000 0.00007 0.00007 2.24697 A22 1.67299 0.00009 0.00000 0.00006 0.00006 1.67305 A23 2.13121 -0.00001 0.00000 0.00000 0.00000 2.13122 A24 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A25 1.72917 -0.00007 0.00000 -0.00015 -0.00015 1.72903 A26 1.97822 0.00001 0.00000 0.00000 0.00000 1.97823 A27 2.14664 -0.00001 0.00000 0.00000 0.00000 2.14664 A28 2.12638 -0.00001 0.00000 0.00001 0.00001 2.12638 A29 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 D1 0.02015 -0.00001 0.00000 -0.00003 -0.00003 0.02013 D2 3.14132 -0.00001 0.00000 0.00001 0.00001 3.14134 D3 -3.12231 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D4 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D5 -0.00482 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D6 3.13483 0.00000 0.00000 -0.00002 -0.00002 3.13481 D7 3.13761 0.00000 0.00000 -0.00002 -0.00002 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.01014 0.00000 0.00000 0.00010 0.00010 -0.01004 D10 -3.02971 -0.00002 0.00000 -0.00012 -0.00012 -3.02983 D11 -3.13217 0.00000 0.00000 0.00006 0.00006 -3.13211 D12 0.13145 -0.00002 0.00000 -0.00016 -0.00016 0.13130 D13 -0.01396 0.00001 0.00000 -0.00011 -0.00011 -0.01407 D14 -3.02224 0.00000 0.00000 -0.00025 -0.00025 -3.02249 D15 3.00416 0.00002 0.00000 0.00010 0.00010 3.00427 D16 -0.00412 0.00002 0.00000 -0.00004 -0.00004 -0.00415 D17 -2.77209 0.00003 0.00000 -0.00016 -0.00016 -2.77225 D18 -0.03349 -0.00001 0.00000 -0.00010 -0.00010 -0.03359 D19 0.49661 0.00001 0.00000 -0.00038 -0.00038 0.49622 D20 -3.04798 -0.00003 0.00000 -0.00032 -0.00032 -3.04830 D21 0.02947 -0.00001 0.00000 0.00006 0.00006 0.02953 D22 -3.12328 -0.00001 0.00000 0.00007 0.00007 -3.12322 D23 3.03832 0.00001 0.00000 0.00020 0.00020 3.03852 D24 -0.11444 0.00001 0.00000 0.00021 0.00021 -0.11423 D25 1.07857 0.00006 0.00000 0.00031 0.00031 1.07889 D26 2.90363 0.00003 0.00000 0.00018 0.00018 2.90380 D27 -0.39444 0.00000 0.00000 0.00016 0.00016 -0.39428 D28 -1.92660 0.00005 0.00000 0.00017 0.00017 -1.92643 D29 -0.10155 0.00002 0.00000 0.00004 0.00004 -0.10151 D30 2.88357 -0.00001 0.00000 0.00002 0.00002 2.88359 D31 -0.02043 0.00001 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82075 0.00000 0.00000 0.00034 0.00034 -1.82042 D36 -1.33219 0.00001 0.00000 0.00033 0.00033 -1.33185 D37 -0.98843 -0.00001 0.00000 -0.00002 -0.00002 -0.98845 D38 3.13261 -0.00001 0.00000 -0.00001 -0.00001 3.13261 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-4.257810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0776 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2072 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3793 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4956 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6093 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.901 -DE/DX = 0.0001 ! ! A12 A(5,4,14) 120.4932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8779 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9336 -DE/DX = 0.0001 ! ! A20 A(12,11,16) 107.4965 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7378 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8551 -DE/DX = 0.0001 ! ! A23 A(4,14,15) 122.1095 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0102 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0744 -DE/DX = -0.0001 ! ! A26 A(15,14,16) 113.3439 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9934 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8324 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1548 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9846 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.895 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0651 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2759 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6126 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.772 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3395 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5811 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5895 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4599 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5317 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7998 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1616 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.126 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2359 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8291 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9188 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4536 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6361 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6884 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.951 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0826 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5568 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.7976 -DE/DX = 0.0001 ! ! D26 D(3,4,14,15) 166.3655 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.6 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3862 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8183 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2161 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1708 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9451 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.388 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3215 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3286 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6331 -DE/DX = 0.0 ! ! 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 15:14:32 2017.