Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039979/Gau-100971.inp" -scrdir="/home/scan-user-1/run/10039979/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 100975. 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 2-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.416242.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 -1.66134 0.71885 0. C -0.8523 0.78726 -1.11042 C -1.72947 3.14412 0.05622 C -2.11264 1.93699 0.58905 H -2.07488 -0.22451 0.34345 H -2.8548 1.88816 1.38839 H -2.14857 4.07606 0.43938 H -0.64146 -0.09633 -1.71541 C -0.51628 3.26066 -0.77694 C -0.00941 1.98672 -1.35501 C 0.0795 4.44666 -0.97518 C 1.14074 1.88323 -2.03576 H 0.97222 4.576 -1.56806 H -0.27866 5.37072 -0.54769 H 1.50005 0.95598 -2.45885 H 1.80568 2.71598 -2.21626 S -2.97658 2.7164 -1.94921 O -2.244 1.52409 -2.34341 O -4.32951 2.8759 -1.53284 Add virtual bond connecting atoms O18 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3756 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4264 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4863 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.374 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4763 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.342 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3405 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4538 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4884 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5037 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3973 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.3871 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.4322 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 96.1262 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 116.909 calculate D2E/DX2 analytically ! ! A8 A(8,2,18) 95.2189 calculate D2E/DX2 analytically ! ! A9 A(10,2,18) 89.7622 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.4639 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 121.1555 calculate D2E/DX2 analytically ! ! A12 A(7,3,9) 116.5075 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 120.1266 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.6333 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.8477 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.5691 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 121.1956 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.2325 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.7109 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 120.5207 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.7565 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.6556 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.4233 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.9175 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.3887 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.585 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0261 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.5153 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.0528 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -167.6769 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 25.6019 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -67.7352 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 3.3085 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -163.4126 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 103.2503 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.6104 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 172.2611 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -171.7902 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 1.0814 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -27.172 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,12) 151.6169 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) 165.5304 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,12) -15.6807 calculate D2E/DX2 analytically ! ! D15 D(18,2,10,9) 69.797 calculate D2E/DX2 analytically ! ! D16 D(18,2,10,12) -111.414 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 52.7364 calculate D2E/DX2 analytically ! ! D18 D(8,2,18,17) 175.1341 calculate D2E/DX2 analytically ! ! D19 D(10,2,18,17) -67.8599 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) 173.9268 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 1.2152 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -22.1958 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 165.0926 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,10) 19.0183 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,11) -160.3905 calculate D2E/DX2 analytically ! ! D26 D(7,3,9,10) -176.4958 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,11) 4.0954 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) 4.8483 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) -173.8969 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) -175.7564 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) 5.4985 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) 179.379 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) 0.1252 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 0.0167 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) -179.2371 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) 1.7359 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) -178.0918 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) -179.5766 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) 0.5957 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -108.0988 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661342 0.718850 0.000000 2 6 0 -0.852301 0.787256 -1.110423 3 6 0 -1.729472 3.144125 0.056223 4 6 0 -2.112645 1.936995 0.589051 5 1 0 -2.074883 -0.224505 0.343448 6 1 0 -2.854805 1.888157 1.388391 7 1 0 -2.148574 4.076062 0.439379 8 1 0 -0.641456 -0.096329 -1.715405 9 6 0 -0.516280 3.260660 -0.776935 10 6 0 -0.009411 1.986722 -1.355014 11 6 0 0.079503 4.446665 -0.975180 12 6 0 1.140744 1.883232 -2.035756 13 1 0 0.972221 4.575998 -1.568059 14 1 0 -0.278657 5.370722 -0.547692 15 1 0 1.500052 0.955977 -2.458847 16 1 0 1.805683 2.715981 -2.216256 17 16 0 -2.976578 2.716400 -1.949214 18 8 0 -2.243996 1.524089 -2.343412 19 8 0 -4.329508 2.875900 -1.532838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375597 0.000000 3 C 2.426883 2.772242 0.000000 4 C 1.426370 2.408024 1.374005 0.000000 5 H 1.085768 2.152233 3.398452 2.175736 0.000000 6 H 2.172386 3.386160 2.149070 1.091848 2.482645 7 H 3.420719 3.859852 1.091312 2.144598 4.302268 8 H 2.155759 1.091413 3.850063 3.407245 2.511975 9 C 2.894062 2.518303 1.476336 2.483221 3.978803 10 C 2.484439 1.486273 2.507944 2.864516 3.469938 11 C 4.228253 3.778601 2.456174 3.681138 5.310366 12 C 3.654008 2.455531 3.768868 4.180555 4.521440 13 H 4.926668 4.229997 3.462325 4.597158 5.998627 14 H 4.883820 4.653374 2.725309 4.055389 5.943662 15 H 4.012053 2.716667 4.641486 4.827386 4.693246 16 H 4.573903 3.465217 4.224309 4.881584 5.500667 17 S 3.085367 2.989602 2.400000 2.792247 3.836440 18 O 2.545481 2.000000 2.940663 2.964302 3.210202 19 O 3.757867 4.078215 3.058962 3.209118 4.268055 6 7 8 9 10 6 H 0.000000 7 H 2.487230 0.000000 8 H 4.297749 4.931870 0.000000 9 C 3.470029 2.192871 3.487946 0.000000 10 C 3.953764 3.487292 2.206460 1.487955 0.000000 11 C 4.554404 2.665080 4.659025 1.341964 2.490682 12 C 5.262055 4.664162 2.682820 2.495529 1.340513 13 H 5.532740 3.744209 4.945332 2.138136 2.777290 14 H 4.744809 2.479323 5.602127 2.135738 3.489372 15 H 5.885149 5.607773 2.499222 3.493707 2.135266 16 H 5.949699 4.953622 3.761440 2.785648 2.137317 17 S 3.440991 2.870479 3.663182 2.779123 3.112810 18 O 3.798945 3.776983 2.363955 2.907668 2.486831 19 O 3.418181 3.175925 4.740169 3.906423 4.414238 11 12 13 14 15 11 C 0.000000 12 C 2.970226 0.000000 13 H 1.079434 2.738271 0.000000 14 H 1.079308 4.048657 1.799286 0.000000 15 H 4.050201 1.080699 3.765191 5.128966 0.000000 16 H 2.741393 1.080831 2.138804 3.765133 1.802741 17 S 3.644474 4.201666 4.381369 4.035897 4.837254 18 O 3.976450 3.417616 4.501041 4.678007 3.788664 19 O 4.713562 5.582291 5.567756 4.858399 6.207042 16 17 18 19 16 H 0.000000 17 S 4.789711 0.000000 18 O 4.223349 1.453848 0.000000 19 O 6.175209 1.424510 2.614151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094286 -1.632416 1.161144 2 6 0 0.714755 -1.564010 0.050721 3 6 0 -0.162416 0.792859 1.217367 4 6 0 -0.545589 -0.414271 1.750195 5 1 0 -0.507826 -2.575771 1.504592 6 1 0 -1.287749 -0.463109 2.549535 7 1 0 -0.581518 1.724796 1.600523 8 1 0 0.925600 -2.447595 -0.554261 9 6 0 1.050776 0.909394 0.384209 10 6 0 1.557645 -0.364544 -0.193870 11 6 0 1.646558 2.095399 0.185964 12 6 0 2.707800 -0.468033 -0.874612 13 1 0 2.539276 2.224733 -0.406915 14 1 0 1.288398 3.019456 0.613452 15 1 0 3.067108 -1.395288 -1.297703 16 1 0 3.372739 0.364716 -1.055112 17 16 0 -1.409522 0.365134 -0.788070 18 8 0 -0.676940 -0.827177 -1.182268 19 8 0 -2.762452 0.524633 -0.371694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5275850 0.9361428 0.8594931 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.178174127327 -3.084819150846 2.194244096421 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 1.350691763690 -2.955550198961 0.095848734764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.306922206087 1.498286366948 2.300490168790 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 -1.031013721296 -0.782858903731 3.307389164723 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.959652958560 -4.867501923812 2.843266757308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.433492847189 -0.875149666042 4.817922851784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.098910606435 3.259391890795 3.024550074962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.749131448101 -4.625283773905 -1.047401560562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.985678370677 1.718506120744 0.726049723367 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.943522510809 -0.688887592736 -0.366361269805 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.111544568034 3.959731017803 0.351420966153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 5.117000515442 -0.884454858290 -1.652777216958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 4.798537046613 4.204135349576 -0.768957973786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.434719861046 5.705945525788 1.159256211248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.795994629398 -2.636712709957 -2.452303336247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 6.373552764338 0.689212973549 -1.993872783944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.663610821821 0.690002723354 -1.489236537966 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.279230961970 -1.563138218537 -2.234162800097 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.220278067007 0.991413462881 -0.702399929659 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0063921665 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) = 0.560721012152E-02 A.U. after 20 cycles NFock= 19 Conv=0.87D-08 -V/T= 1.0002 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=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.84D-06 Max=8.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.98D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.05D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.32D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=4.23D-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 -- -1.17484 -1.10995 -1.07832 -1.01733 -0.99411 Alpha occ. eigenvalues -- -0.90301 -0.84708 -0.77305 -0.74602 -0.71983 Alpha occ. eigenvalues -- -0.63452 -0.61016 -0.60112 -0.58305 -0.54689 Alpha occ. eigenvalues -- -0.54324 -0.52805 -0.52365 -0.51337 -0.49290 Alpha occ. eigenvalues -- -0.47591 -0.45552 -0.44319 -0.43648 -0.42838 Alpha occ. eigenvalues -- -0.40419 -0.37721 -0.34930 -0.31586 Alpha virt. eigenvalues -- -0.03159 -0.01532 0.01485 0.02681 0.04641 Alpha virt. eigenvalues -- 0.08240 0.10014 0.13377 0.13575 0.14964 Alpha virt. eigenvalues -- 0.16391 0.17486 0.18792 0.19490 0.20420 Alpha virt. eigenvalues -- 0.20973 0.21133 0.21308 0.21736 0.22112 Alpha virt. eigenvalues -- 0.22266 0.22739 0.23436 0.27830 0.28821 Alpha virt. eigenvalues -- 0.29322 0.29955 0.33029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17484 -1.10995 -1.07832 -1.01733 -0.99411 1 1 C 1S 0.08168 -0.25491 -0.18186 0.34948 0.17027 2 1PX -0.00223 -0.03407 -0.02676 -0.02319 0.07813 3 1PY 0.03960 -0.08763 -0.06068 0.08438 -0.04647 4 1PZ -0.01905 0.05318 0.01642 0.00769 -0.10116 5 2 C 1S 0.07065 -0.28758 -0.18372 0.11260 0.37583 6 1PX -0.02387 0.01924 -0.02042 -0.12435 0.04702 7 1PY 0.03228 -0.08558 -0.04174 -0.04451 0.01358 8 1PZ 0.01401 -0.04215 -0.05200 0.11691 -0.00354 9 3 C 1S 0.11586 -0.25342 -0.21650 0.14490 -0.35212 10 1PX -0.01333 -0.05281 -0.03432 -0.09519 -0.04927 11 1PY -0.03827 0.08127 0.05088 -0.14039 -0.03212 12 1PZ -0.03102 0.02934 0.00741 0.08299 0.01551 13 4 C 1S 0.10614 -0.25033 -0.20668 0.38489 -0.13887 14 1PX 0.00823 -0.06171 -0.04358 0.02447 -0.00302 15 1PY 0.01350 -0.00584 -0.01593 -0.03645 -0.13487 16 1PZ -0.04681 0.07953 0.04899 -0.05425 0.00297 17 5 H 1S 0.02130 -0.07090 -0.05307 0.12971 0.06783 18 6 H 1S 0.03140 -0.06931 -0.06486 0.14756 -0.05816 19 7 H 1S 0.03767 -0.07145 -0.07504 0.03730 -0.16395 20 8 H 1S 0.01662 -0.08974 -0.05722 0.02317 0.17277 21 9 C 1S 0.07795 -0.29409 -0.24202 -0.29704 -0.32585 22 1PX -0.03022 0.02331 0.00125 -0.13835 0.06163 23 1PY -0.02206 0.06218 0.02780 -0.06988 -0.17765 24 1PZ 0.00253 -0.00026 -0.01119 0.09087 -0.07275 25 10 C 1S 0.06141 -0.30664 -0.23537 -0.31608 0.29527 26 1PX -0.03086 0.05751 0.00768 -0.13403 0.06955 27 1PY 0.00402 -0.00415 -0.01138 -0.09570 -0.18729 28 1PZ 0.01223 -0.03249 -0.02846 0.06943 -0.07598 29 11 C 1S 0.02162 -0.12754 -0.12962 -0.32135 -0.32973 30 1PX -0.01132 0.03300 0.02686 0.01991 0.08161 31 1PY -0.01505 0.07152 0.06222 0.10557 0.07161 32 1PZ 0.00245 -0.00851 -0.01093 0.00690 -0.04239 33 12 C 1S 0.01354 -0.13620 -0.13029 -0.34448 0.30718 34 1PX -0.01204 0.07096 0.05466 0.08672 -0.08977 35 1PY 0.00153 -0.00739 -0.00870 -0.04180 -0.04649 36 1PZ 0.00610 -0.04178 -0.03793 -0.05578 0.04262 37 13 H 1S 0.00564 -0.04490 -0.04732 -0.14337 -0.10121 38 14 H 1S 0.00773 -0.04069 -0.04410 -0.10790 -0.14600 39 15 H 1S 0.00380 -0.04513 -0.04356 -0.11820 0.14031 40 16 H 1S 0.00412 -0.04679 -0.04831 -0.15088 0.09032 41 17 S 1S 0.61792 0.07285 0.08749 -0.03558 -0.01809 42 1PX -0.12870 -0.29220 0.24554 0.00355 -0.04490 43 1PY -0.16867 0.11852 -0.22890 0.00910 -0.01630 44 1PZ 0.04391 0.04582 -0.14839 0.04020 -0.02169 45 1D 0 -0.04773 -0.00968 -0.01070 0.00664 -0.00581 46 1D+1 -0.04583 -0.02292 0.00035 0.00647 -0.00531 47 1D-1 0.02625 -0.00415 0.02342 -0.00589 -0.00369 48 1D+2 0.03575 0.04705 -0.05322 -0.00177 0.00637 49 1D-2 -0.05844 0.00930 -0.03749 0.00595 -0.00305 50 18 O 1S 0.40041 -0.29597 0.56306 -0.05610 0.02850 51 1PX -0.13088 -0.01774 -0.10500 0.01562 0.03527 52 1PY 0.17408 -0.06249 0.15878 -0.03098 -0.03000 53 1PZ 0.08530 -0.06033 0.02453 0.02331 0.02112 54 19 O 1S 0.46276 0.43308 -0.36310 -0.02591 0.06576 55 1PX 0.24816 0.14177 -0.09502 -0.00848 0.00691 56 1PY -0.05797 -0.00852 -0.01478 0.00152 -0.00630 57 1PZ -0.07337 -0.05283 0.01583 0.01355 -0.01194 6 7 8 9 10 O O O O O Eigenvalues -- -0.90301 -0.84708 -0.77305 -0.74602 -0.71983 1 1 C 1S -0.26886 0.30848 -0.10380 0.11206 -0.23562 2 1PX -0.09938 -0.13890 0.09661 0.03206 0.01168 3 1PY 0.11489 0.01452 -0.09821 -0.08493 0.14920 4 1PZ 0.15031 0.15895 -0.15630 -0.04323 0.01494 5 2 C 1S -0.32693 -0.19077 0.26198 0.01064 0.13028 6 1PX 0.10641 -0.09849 0.01576 -0.02810 0.18672 7 1PY 0.08014 -0.09017 -0.17909 -0.07769 0.11981 8 1PZ -0.09604 0.09289 -0.09877 0.11029 -0.14532 9 3 C 1S 0.27602 -0.23711 0.27701 0.03906 -0.13514 10 1PX -0.11153 -0.08935 -0.11251 -0.00126 -0.18693 11 1PY -0.10297 -0.06884 0.14499 0.07911 -0.15037 12 1PZ 0.10516 0.09279 0.10565 -0.10757 0.12871 13 4 C 1S 0.28697 0.28091 -0.06489 -0.14341 0.20287 14 1PX -0.03578 -0.06158 -0.02298 0.02100 -0.10603 15 1PY 0.18825 -0.22147 0.22835 -0.03120 0.08953 16 1PZ 0.02834 0.06197 0.00822 -0.07448 0.08853 17 5 H 1S -0.12881 0.19021 -0.04761 0.07861 -0.18588 18 6 H 1S 0.14726 0.18177 -0.02253 -0.10602 0.17317 19 7 H 1S 0.11803 -0.09983 0.24677 0.03691 -0.06811 20 8 H 1S -0.14104 -0.08127 0.24189 -0.00054 0.06929 21 9 C 1S -0.13775 -0.14294 -0.22212 -0.00842 -0.20278 22 1PX -0.08094 0.17970 -0.12585 -0.08573 0.14626 23 1PY -0.14948 0.19206 0.24867 0.04139 -0.01142 24 1PZ 0.03874 -0.07093 0.13108 0.02247 -0.11551 25 10 C 1S 0.12264 -0.15682 -0.22827 -0.09564 0.19028 26 1PX 0.18336 0.21473 0.07125 0.04946 -0.08800 27 1PY 0.01494 0.05406 -0.27540 -0.00465 -0.16617 28 1PZ -0.10474 -0.10244 -0.11465 -0.01548 -0.00391 29 11 C 1S -0.32279 0.31930 0.18377 -0.03704 0.24046 30 1PX 0.02451 0.07440 -0.01514 -0.03450 0.13608 31 1PY 0.02474 0.05245 0.17910 0.00813 0.16855 32 1PZ -0.00925 -0.03614 0.04278 0.00981 -0.06949 33 12 C 1S 0.36582 0.26801 0.17130 0.10944 -0.22625 34 1PX -0.02246 0.08325 0.10534 0.07723 -0.19459 35 1PY -0.00040 0.04152 -0.12235 -0.01182 -0.04198 36 1PZ 0.01284 -0.03588 -0.09229 -0.04138 0.09403 37 13 H 1S -0.12737 0.20367 0.08501 -0.03265 0.20705 38 14 H 1S -0.14332 0.15129 0.18920 -0.00506 0.16031 39 15 H 1S 0.16103 0.12724 0.18369 0.08276 -0.14972 40 16 H 1S 0.15402 0.18145 0.07930 0.07702 -0.19786 41 17 S 1S 0.02836 -0.02485 -0.05806 0.48537 0.17681 42 1PX 0.02769 -0.03326 -0.00461 0.06509 0.00548 43 1PY 0.00368 -0.04270 0.01258 0.04674 0.00950 44 1PZ 0.01935 -0.04212 0.03838 0.00683 -0.00194 45 1D 0 0.00678 -0.00170 0.00290 0.00791 0.00260 46 1D+1 0.00239 -0.00535 0.00218 0.00829 -0.00127 47 1D-1 0.00387 0.00395 -0.00162 -0.00025 -0.00417 48 1D+2 -0.00551 -0.00843 -0.00015 -0.01044 0.00204 49 1D-2 0.00081 -0.00311 0.00296 0.00514 -0.00082 50 18 O 1S -0.03009 0.03758 0.10535 -0.47385 -0.16650 51 1PX -0.03212 -0.06737 0.05487 -0.15176 -0.00805 52 1PY 0.04036 0.00398 -0.08437 0.23940 0.08858 53 1PZ -0.02829 -0.03145 0.01127 0.07217 0.03386 54 19 O 1S -0.06125 -0.00032 0.04393 -0.47116 -0.18011 55 1PX 0.00381 -0.00994 -0.01669 0.23688 0.10633 56 1PY 0.00187 -0.01147 0.00840 -0.01622 -0.01363 57 1PZ 0.01037 -0.00960 0.02143 -0.06247 -0.02956 11 12 13 14 15 O O O O O Eigenvalues -- -0.63452 -0.61016 -0.60112 -0.58305 -0.54689 1 1 C 1S -0.04865 -0.05089 0.18347 0.03524 0.02449 2 1PX 0.13128 0.07778 0.04504 -0.25908 -0.01990 3 1PY 0.30168 -0.16974 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0.96795 29 11 C 1S 1.12133 30 1PX 1.11051 31 1PY 1.06322 32 1PZ 1.10134 33 12 C 1S 1.12357 34 1PX 1.03932 35 1PY 1.14805 36 1PZ 1.02335 37 13 H 1S 0.83833 38 14 H 1S 0.83940 39 15 H 1S 0.84164 40 16 H 1S 0.84060 41 17 S 1S 1.88338 42 1PX 0.79140 43 1PY 0.86465 44 1PZ 0.80181 45 1D 0 0.06099 46 1D+1 0.09437 47 1D-1 0.04279 48 1D+2 0.10817 49 1D-2 0.17321 50 18 O 1S 1.88527 51 1PX 1.56034 52 1PY 1.58045 53 1PZ 1.58839 54 19 O 1S 1.87441 55 1PX 1.46068 56 1PY 1.65889 57 1PZ 1.62125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.328119 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.919665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.318299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.831057 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831457 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853472 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.909078 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.995063 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396407 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.334287 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838331 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839396 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841644 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840602 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820747 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.614447 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615243 Mulliken charges: 1 1 C -0.328119 2 C 0.080335 3 C -0.318299 4 C -0.019562 5 H 0.168943 6 H 0.146877 7 H 0.168543 8 H 0.146528 9 C 0.090922 10 C 0.004937 11 C -0.396407 12 C -0.334287 13 H 0.161669 14 H 0.160604 15 H 0.158356 16 H 0.159398 17 S 1.179253 18 O -0.614447 19 O -0.615243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159176 2 C 0.226862 3 C -0.149756 4 C 0.127315 9 C 0.090922 10 C 0.004937 11 C -0.074134 12 C -0.016533 17 S 1.179253 18 O -0.614447 19 O -0.615243 APT charges: 1 1 C -0.328119 2 C 0.080335 3 C -0.318299 4 C -0.019562 5 H 0.168943 6 H 0.146877 7 H 0.168543 8 H 0.146528 9 C 0.090922 10 C 0.004937 11 C -0.396407 12 C -0.334287 13 H 0.161669 14 H 0.160604 15 H 0.158356 16 H 0.159398 17 S 1.179253 18 O -0.614447 19 O -0.615243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.159176 2 C 0.226862 3 C -0.149756 4 C 0.127315 9 C 0.090922 10 C 0.004937 11 C -0.074134 12 C -0.016533 17 S 1.179253 18 O -0.614447 19 O -0.615243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1489 Y= 0.4097 Z= 0.0041 Tot= 2.1877 N-N= 3.470063921665D+02 E-N=-6.222503337335D+02 KE=-3.449818089941D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174843 -0.920659 2 O -1.109954 -1.022563 3 O -1.078321 -0.941319 4 O -1.017333 -1.023996 5 O -0.994106 -1.004811 6 O -0.903015 -0.911254 7 O -0.847076 -0.861214 8 O -0.773052 -0.775158 9 O -0.746015 -0.632898 10 O -0.719834 -0.715933 11 O -0.634519 -0.628238 12 O -0.610158 -0.580428 13 O -0.601124 -0.608849 14 O -0.583046 -0.486208 15 O -0.546893 -0.392441 16 O -0.543244 -0.452294 17 O -0.528045 -0.522278 18 O -0.523649 -0.446084 19 O -0.513366 -0.526422 20 O -0.492900 -0.480394 21 O -0.475905 -0.393437 22 O -0.455519 -0.440302 23 O -0.443186 -0.364889 24 O -0.436483 -0.381996 25 O -0.428380 -0.358311 26 O -0.404194 -0.395822 27 O -0.377209 -0.365000 28 O -0.349296 -0.269654 29 O -0.315861 -0.346240 30 V -0.031593 -0.303194 31 V -0.015317 -0.149869 32 V 0.014849 -0.143959 33 V 0.026809 -0.276089 34 V 0.046407 -0.214243 35 V 0.082400 -0.214179 36 V 0.100141 -0.064363 37 V 0.133768 -0.220673 38 V 0.135750 -0.222894 39 V 0.149641 -0.240148 40 V 0.163906 -0.188699 41 V 0.174861 -0.211007 42 V 0.187919 -0.234925 43 V 0.194904 -0.213346 44 V 0.204201 -0.189181 45 V 0.209727 -0.236304 46 V 0.211333 -0.246097 47 V 0.213083 -0.230027 48 V 0.217360 -0.233221 49 V 0.221123 -0.237048 50 V 0.222656 -0.238557 51 V 0.227393 -0.245211 52 V 0.234360 -0.247016 53 V 0.278301 -0.066808 54 V 0.288208 -0.126338 55 V 0.293224 -0.102968 56 V 0.299551 -0.108634 57 V 0.330290 -0.043987 Total kinetic energy from orbitals=-3.449818089941D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.726 -13.416 97.533 -26.801 3.582 63.679 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 0.000043416 -0.000055598 -0.000035362 2 6 0.006087072 -0.003271371 0.005495592 3 6 0.001524969 0.000561777 0.002442776 4 6 -0.000037538 -0.000003026 0.000027003 5 1 -0.000002543 0.000014335 0.000004739 6 1 0.000005485 -0.000012521 0.000002066 7 1 -0.000001366 0.000008504 -0.000009801 8 1 0.000008180 0.000008430 -0.000014385 9 6 0.000010722 0.000004297 -0.000013052 10 6 -0.000005694 -0.000007360 -0.000010867 11 6 -0.000002227 0.000010910 0.000000586 12 6 0.000012824 0.000012389 -0.000005402 13 1 0.000001691 -0.000000555 0.000000540 14 1 0.000000437 0.000001714 0.000003378 15 1 0.000002019 -0.000006999 0.000002743 16 1 -0.000006127 -0.000002134 -0.000004241 17 16 -0.001523763 -0.000474384 -0.002425752 18 8 -0.006126872 0.003227139 -0.005454325 19 8 0.000009313 -0.000015551 -0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006126872 RMS 0.001740683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011187497 RMS 0.001678249 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02898 0.00193 0.00820 0.01062 0.01163 Eigenvalues --- 0.01707 0.01835 0.01940 0.01973 0.02078 Eigenvalues --- 0.02389 0.02867 0.03953 0.04412 0.04527 Eigenvalues --- 0.04775 0.06842 0.07818 0.08526 0.08543 Eigenvalues --- 0.08651 0.10178 0.10497 0.10685 0.10799 Eigenvalues --- 0.10956 0.13848 0.14156 0.14839 0.15616 Eigenvalues --- 0.17897 0.19284 0.25990 0.26306 0.26849 Eigenvalues --- 0.26935 0.27230 0.27920 0.27944 0.28096 Eigenvalues --- 0.29484 0.36928 0.37847 0.39029 0.45764 Eigenvalues --- 0.49708 0.56841 0.60219 0.72418 0.75604 Eigenvalues --- 0.77077 Eigenvectors required to have negative eigenvalues: R6 D22 D24 D2 D11 1 0.76979 0.21324 -0.20907 -0.19012 0.17878 D23 D25 R18 D5 D12 1 0.17527 -0.16874 -0.15320 -0.15289 0.14136 RFO step: Lambda0=2.911521278D-03 Lambda=-8.28906726D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04582889 RMS(Int)= 0.00122822 Iteration 2 RMS(Cart)= 0.00164109 RMS(Int)= 0.00052076 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00052075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59950 0.00039 0.00000 0.02796 0.02793 2.62743 R2 2.69545 0.00051 0.00000 -0.03109 -0.03105 2.66440 R3 2.05180 -0.00001 0.00000 -0.00102 -0.00102 2.05078 R4 2.06247 0.00000 0.00000 0.00025 0.00025 2.06272 R5 2.80865 0.00035 0.00000 0.00646 0.00633 2.81498 R6 3.77945 0.01119 0.00000 -0.16199 -0.16199 3.61746 R7 2.59649 0.00011 0.00000 0.02832 0.02840 2.62489 R8 2.06228 0.00000 0.00000 0.00040 0.00040 2.06268 R9 2.78987 0.00017 0.00000 0.00253 0.00262 2.79249 R10 2.06329 0.00000 0.00000 0.00057 0.00057 2.06386 R11 2.81183 0.00047 0.00000 0.00002 -0.00002 2.81181 R12 2.53594 0.00001 0.00000 -0.00125 -0.00125 2.53470 R13 2.53320 0.00001 0.00000 -0.00164 -0.00164 2.53157 R14 2.03983 0.00000 0.00000 -0.00039 -0.00039 2.03945 R15 2.03960 0.00000 0.00000 -0.00013 -0.00013 2.03947 R16 2.04222 0.00001 0.00000 0.00025 0.00025 2.04247 R17 2.04247 0.00000 0.00000 0.00078 0.00078 2.04326 R18 2.74737 -0.00030 0.00000 0.03702 0.03702 2.78440 R19 2.69193 -0.00001 0.00000 0.01082 0.01082 2.70275 A1 2.06801 0.00062 0.00000 -0.00973 -0.01094 2.05708 A2 2.12064 -0.00040 0.00000 -0.00736 -0.00678 2.11386 A3 2.08388 -0.00011 0.00000 0.01559 0.01615 2.10002 A4 2.11860 0.00048 0.00000 -0.00263 -0.00298 2.11562 A5 2.10194 -0.00109 0.00000 -0.01895 -0.02088 2.08106 A6 1.67772 0.00200 0.00000 0.03323 0.03361 1.71133 A7 2.04045 0.00039 0.00000 0.00653 0.00616 2.04661 A8 1.66188 -0.00284 0.00000 0.00617 0.00599 1.66787 A9 1.56665 0.00178 0.00000 0.02699 0.02744 1.59409 A10 2.10249 0.00025 0.00000 -0.00941 -0.01067 2.09183 A11 2.11456 -0.00039 0.00000 -0.01719 -0.01974 2.09482 A12 2.03344 0.00020 0.00000 0.00074 -0.00077 2.03267 A13 2.09661 0.00019 0.00000 -0.00614 -0.00724 2.08936 A14 2.07054 -0.00010 0.00000 0.01344 0.01391 2.08446 A15 2.10919 -0.00002 0.00000 -0.00906 -0.00856 2.10063 A16 2.01706 0.00016 0.00000 -0.00816 -0.00917 2.00789 A17 2.11526 -0.00009 0.00000 0.00607 0.00657 2.12183 A18 2.15081 -0.00007 0.00000 0.00214 0.00264 2.15345 A19 2.01954 0.00058 0.00000 -0.00881 -0.00998 2.00956 A20 2.10348 -0.00027 0.00000 0.00255 0.00313 2.10661 A21 2.15996 -0.00033 0.00000 0.00633 0.00691 2.16687 A22 2.15820 0.00000 0.00000 0.00033 0.00033 2.15853 A23 2.15414 0.00000 0.00000 -0.00030 -0.00030 2.15384 A24 1.97078 0.00000 0.00000 -0.00004 -0.00004 1.97074 A25 2.15354 0.00000 0.00000 0.00133 0.00133 2.15486 A26 2.15697 0.00000 0.00000 -0.00155 -0.00155 2.15541 A27 1.97268 0.00000 0.00000 0.00022 0.00022 1.97290 A28 2.27792 -0.00004 0.00000 -0.03775 -0.03775 2.24017 A29 2.07786 0.00793 0.00000 0.01077 0.01077 2.08863 D1 -2.92651 -0.00104 0.00000 0.01543 0.01554 -2.91097 D2 0.44684 0.00006 0.00000 0.09203 0.09166 0.53850 D3 -1.18220 -0.00305 0.00000 0.04342 0.04358 -1.13863 D4 0.05774 -0.00025 0.00000 0.00583 0.00598 0.06372 D5 -2.85209 0.00085 0.00000 0.08242 0.08210 -2.76999 D6 1.80206 -0.00226 0.00000 0.03381 0.03401 1.83607 D7 -0.01065 -0.00042 0.00000 0.00290 0.00293 -0.00772 D8 3.00652 0.00019 0.00000 -0.01365 -0.01381 2.99271 D9 -2.99830 -0.00117 0.00000 0.01436 0.01451 -2.98380 D10 0.01887 -0.00056 0.00000 -0.00219 -0.00223 0.01664 D11 -0.47424 -0.00012 0.00000 -0.08735 -0.08699 -0.56123 D12 2.64621 -0.00065 0.00000 -0.08329 -0.08309 2.56312 D13 2.88905 0.00091 0.00000 -0.01308 -0.01284 2.87621 D14 -0.27368 0.00038 0.00000 -0.00903 -0.00894 -0.28262 D15 1.21819 0.00318 0.00000 -0.03407 -0.03414 1.18405 D16 -1.94454 0.00265 0.00000 -0.03001 -0.03024 -1.97478 D17 0.92042 -0.00058 0.00000 -0.03398 -0.03420 0.88622 D18 3.05667 -0.00026 0.00000 -0.02966 -0.02959 3.02708 D19 -1.18438 0.00019 0.00000 -0.02013 -0.01998 -1.20436 D20 3.03559 0.00026 0.00000 0.00675 0.00635 3.04194 D21 0.02121 -0.00035 0.00000 0.02205 0.02163 0.04283 D22 -0.38739 0.00059 0.00000 -0.10202 -0.10172 -0.48911 D23 2.88141 -0.00002 0.00000 -0.08673 -0.08645 2.79496 D24 0.33193 -0.00065 0.00000 0.09948 0.09907 0.43100 D25 -2.79934 -0.00014 0.00000 0.09374 0.09343 -2.70591 D26 -3.08043 -0.00032 0.00000 -0.00661 -0.00685 -3.08729 D27 0.07148 0.00019 0.00000 -0.01235 -0.01250 0.05898 D28 0.08462 0.00055 0.00000 -0.00715 -0.00730 0.07732 D29 -3.03507 0.00110 0.00000 -0.01130 -0.01129 -3.04636 D30 -3.06753 0.00003 0.00000 -0.00126 -0.00152 -3.06905 D31 0.09597 0.00058 0.00000 -0.00540 -0.00551 0.09046 D32 3.13075 -0.00028 0.00000 0.00501 0.00497 3.13572 D33 0.00219 -0.00027 0.00000 0.00582 0.00578 0.00796 D34 0.00029 0.00027 0.00000 -0.00113 -0.00109 -0.00080 D35 -3.12828 0.00028 0.00000 -0.00032 -0.00028 -3.12856 D36 0.03030 0.00028 0.00000 -0.00308 -0.00300 0.02730 D37 -3.10829 0.00028 0.00000 -0.00224 -0.00217 -3.11045 D38 -3.13420 -0.00029 0.00000 0.00112 0.00105 -3.13316 D39 0.01040 -0.00029 0.00000 0.00196 0.00188 0.01228 D40 -1.88668 0.00000 0.00000 0.03949 0.03949 -1.84719 Item Value Threshold Converged? Maximum Force 0.011187 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.149029 0.001800 NO RMS Displacement 0.046153 0.001200 NO Predicted change in Energy= 1.165172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657751 0.731227 -0.002298 2 6 0 -0.890856 0.808360 -1.159478 3 6 0 -1.770779 3.149001 -0.019218 4 6 0 -2.107836 1.937893 0.571560 5 1 0 -2.031687 -0.220856 0.360236 6 1 0 -2.824579 1.905993 1.395000 7 1 0 -2.193552 4.078239 0.367056 8 1 0 -0.693023 -0.076605 -1.767073 9 6 0 -0.522305 3.268362 -0.800707 10 6 0 -0.013001 1.992756 -1.372909 11 6 0 0.093241 4.448708 -0.964977 12 6 0 1.153438 1.871715 -2.020537 13 1 0 1.008006 4.573896 -1.523784 14 1 0 -0.269546 5.372217 -0.540387 15 1 0 1.509241 0.940650 -2.438527 16 1 0 1.837723 2.694290 -2.176150 17 16 0 -2.986882 2.727342 -1.902462 18 8 0 -2.228794 1.534840 -2.319911 19 8 0 -4.342761 2.804925 -1.453975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390375 0.000000 3 C 2.420475 2.748283 0.000000 4 C 1.409941 2.398620 1.389032 0.000000 5 H 1.085228 2.161090 3.401176 2.170403 0.000000 6 H 2.166565 3.386656 2.157678 1.092149 2.494574 7 H 3.409692 3.836591 1.091525 2.151802 4.302147 8 H 2.167423 1.091546 3.823754 3.395453 2.517593 9 C 2.892015 2.513196 1.477722 2.483380 3.975005 10 C 2.485002 1.489623 2.501833 2.858725 3.461063 11 C 4.220473 3.776031 2.461355 3.675579 5.298710 12 C 3.643733 2.459936 3.766668 4.166445 4.493546 13 H 4.918057 4.232925 3.466366 4.587751 5.981547 14 H 4.873955 4.647374 2.732765 4.050965 5.932851 15 H 4.001113 2.722854 4.635559 4.810236 4.660508 16 H 4.560437 3.469220 4.228523 4.867184 5.468423 17 S 3.059688 2.937319 2.281076 2.741667 3.837195 18 O 2.518574 1.914277 2.847539 2.921932 3.210063 19 O 3.690105 3.998581 2.965132 3.138380 4.217556 6 7 8 9 10 6 H 0.000000 7 H 2.484657 0.000000 8 H 4.298015 4.905999 0.000000 9 C 3.460874 2.193773 3.485945 0.000000 10 C 3.946368 3.483033 2.213605 1.487943 0.000000 11 C 4.533052 2.672261 4.662620 1.341304 2.491866 12 C 5.243252 4.666014 2.696222 2.499344 1.339647 13 H 5.506879 3.751123 4.957806 2.137548 2.779838 14 H 4.721083 2.489905 5.601227 2.134914 3.489937 15 H 5.865988 5.605929 2.517066 3.496838 2.135343 16 H 5.925502 4.963304 3.774900 2.791260 2.136006 17 S 3.402089 2.757717 3.625222 2.753309 3.108699 18 O 3.780645 3.699988 2.293682 2.867958 2.452802 19 O 3.351062 3.091373 4.660669 3.903514 4.406020 11 12 13 14 15 11 C 0.000000 12 C 2.979785 0.000000 13 H 1.079228 2.751307 0.000000 14 H 1.079240 4.058231 1.799035 0.000000 15 H 4.059911 1.080830 3.780009 5.138658 0.000000 16 H 2.754658 1.081244 2.155674 3.779893 1.803329 17 S 3.650909 4.229455 4.417272 4.029208 4.867726 18 O 3.964633 3.412126 4.510715 4.661632 3.786825 19 O 4.755971 5.603577 5.636031 4.900685 6.220193 16 17 18 19 16 H 0.000000 17 S 4.832474 0.000000 18 O 4.231022 1.473439 0.000000 19 O 6.223516 1.430233 2.613774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126877 -1.587612 1.191896 2 6 0 0.663977 -1.549050 0.049001 3 6 0 -0.213111 0.829916 1.109330 4 6 0 -0.575220 -0.361595 1.724627 5 1 0 -0.518425 -2.525847 1.571533 6 1 0 -1.308716 -0.364279 2.533803 7 1 0 -0.633401 1.773378 1.462407 8 1 0 0.864330 -2.451765 -0.531030 9 6 0 1.052087 0.915607 0.350653 10 6 0 1.558846 -0.379894 -0.177407 11 6 0 1.683681 2.084739 0.168125 12 6 0 2.736706 -0.530119 -0.797675 13 1 0 2.610834 2.185606 -0.374963 14 1 0 1.322526 3.022863 0.560872 15 1 0 3.090663 -1.475550 -1.183770 16 1 0 3.432936 0.280900 -0.960772 17 16 0 -1.395554 0.371320 -0.786673 18 8 0 -0.642286 -0.839609 -1.157159 19 8 0 -2.759266 0.474813 -0.368169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5706339 0.9450314 0.8595034 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 348.1476765510 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= 0.999903 0.012071 0.005941 0.003683 Ang= 1.60 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) = 0.634076004326E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0002 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 -0.002738752 0.001210987 0.002992296 2 6 -0.000338211 0.001217529 -0.004056683 3 6 -0.000909353 0.002709444 -0.002636667 4 6 -0.000441963 -0.004515248 0.000994364 5 1 0.000201350 -0.000031252 0.000242507 6 1 0.000240584 -0.000018314 0.000168971 7 1 0.000197208 0.000291917 0.000535271 8 1 0.000184573 -0.000231323 0.000001199 9 6 0.000849071 0.000228458 0.000002469 10 6 0.000832898 0.000160410 -0.000102123 11 6 -0.000051368 -0.000173023 0.000004748 12 6 -0.000084776 0.000076926 0.000081234 13 1 -0.000012206 0.000005819 -0.000053187 14 1 -0.000004792 0.000008668 0.000011781 15 1 0.000001622 0.000000075 0.000015859 16 1 -0.000020191 0.000005555 -0.000038827 17 16 -0.000610048 0.002997044 0.001272602 18 8 0.003209360 -0.003990320 0.000191850 19 8 -0.000505008 0.000046648 0.000372337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004515248 RMS 0.001405137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003524218 RMS 0.000839198 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04877 0.00194 0.00851 0.01074 0.01268 Eigenvalues --- 0.01712 0.01833 0.01939 0.01977 0.02071 Eigenvalues --- 0.02385 0.02865 0.04130 0.04413 0.04547 Eigenvalues --- 0.04781 0.06852 0.07796 0.08526 0.08543 Eigenvalues --- 0.08652 0.10160 0.10477 0.10684 0.10798 Eigenvalues --- 0.10929 0.13825 0.14149 0.14838 0.15603 Eigenvalues --- 0.17892 0.19271 0.25989 0.26299 0.26849 Eigenvalues --- 0.26934 0.27224 0.27904 0.27944 0.28096 Eigenvalues --- 0.29214 0.36907 0.37820 0.39027 0.45761 Eigenvalues --- 0.49706 0.56804 0.60182 0.72332 0.75604 Eigenvalues --- 0.77070 Eigenvectors required to have negative eigenvalues: R6 D22 D24 R18 D23 1 0.76748 0.20623 -0.20003 -0.18111 0.17495 D2 D11 D25 D5 R2 1 -0.17206 0.16252 -0.16144 -0.14671 0.13907 RFO step: Lambda0=4.309985382D-04 Lambda=-1.80875493D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01393242 RMS(Int)= 0.00010002 Iteration 2 RMS(Cart)= 0.00014267 RMS(Int)= 0.00003961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62743 0.00327 0.00000 -0.00448 -0.00448 2.62294 R2 2.66440 -0.00180 0.00000 0.00520 0.00520 2.66960 R3 2.05078 0.00004 0.00000 0.00044 0.00044 2.05122 R4 2.06272 0.00022 0.00000 0.00003 0.00003 2.06275 R5 2.81498 0.00052 0.00000 -0.00223 -0.00225 2.81273 R6 3.61746 -0.00294 0.00000 0.06619 0.06619 3.68365 R7 2.62489 0.00352 0.00000 -0.00318 -0.00317 2.62173 R8 2.06268 0.00036 0.00000 0.00032 0.00032 2.06300 R9 2.79249 0.00094 0.00000 0.00013 0.00013 2.79262 R10 2.06386 -0.00003 0.00000 -0.00040 -0.00040 2.06346 R11 2.81181 0.00020 0.00000 0.00011 0.00011 2.81191 R12 2.53470 -0.00017 0.00000 0.00023 0.00023 2.53493 R13 2.53157 -0.00013 0.00000 0.00045 0.00045 2.53201 R14 2.03945 0.00002 0.00000 0.00016 0.00016 2.03960 R15 2.03947 0.00001 0.00000 0.00010 0.00010 2.03957 R16 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R17 2.04326 0.00000 0.00000 -0.00017 -0.00017 2.04308 R18 2.78440 0.00350 0.00000 -0.00514 -0.00514 2.77925 R19 2.70275 0.00060 0.00000 -0.00153 -0.00153 2.70122 A1 2.05708 -0.00005 0.00000 0.00430 0.00417 2.06125 A2 2.11386 0.00016 0.00000 0.00084 0.00088 2.11474 A3 2.10002 -0.00010 0.00000 -0.00349 -0.00346 2.09657 A4 2.11562 -0.00021 0.00000 0.00009 0.00005 2.11567 A5 2.08106 0.00025 0.00000 0.00738 0.00720 2.08826 A6 1.71133 -0.00044 0.00000 -0.01268 -0.01264 1.69869 A7 2.04661 -0.00002 0.00000 -0.00108 -0.00112 2.04549 A8 1.66787 0.00074 0.00000 -0.00106 -0.00108 1.66679 A9 1.59409 -0.00037 0.00000 -0.00736 -0.00730 1.58678 A10 2.09183 -0.00002 0.00000 0.00138 0.00137 2.09320 A11 2.09482 -0.00017 0.00000 0.00440 0.00427 2.09909 A12 2.03267 0.00002 0.00000 0.00049 0.00047 2.03313 A13 2.08936 -0.00020 0.00000 0.00226 0.00216 2.09152 A14 2.08446 0.00008 0.00000 -0.00221 -0.00218 2.08228 A15 2.10063 0.00011 0.00000 0.00097 0.00101 2.10164 A16 2.00789 0.00024 0.00000 0.00362 0.00352 2.01142 A17 2.12183 -0.00006 0.00000 -0.00239 -0.00235 2.11949 A18 2.15345 -0.00017 0.00000 -0.00123 -0.00118 2.15227 A19 2.00956 -0.00020 0.00000 0.00334 0.00323 2.01279 A20 2.10661 0.00018 0.00000 -0.00100 -0.00094 2.10568 A21 2.16687 0.00002 0.00000 -0.00236 -0.00230 2.16457 A22 2.15853 0.00000 0.00000 -0.00001 -0.00001 2.15852 A23 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A24 1.97074 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15486 -0.00001 0.00000 -0.00042 -0.00042 2.15445 A26 2.15541 0.00001 0.00000 0.00046 0.00046 2.15587 A27 1.97290 0.00000 0.00000 -0.00004 -0.00004 1.97287 A28 2.24017 0.00011 0.00000 0.00604 0.00604 2.24622 A29 2.08863 -0.00289 0.00000 -0.00958 -0.00958 2.07905 D1 -2.91097 0.00011 0.00000 -0.00686 -0.00686 -2.91784 D2 0.53850 0.00003 0.00000 -0.03071 -0.03075 0.50775 D3 -1.13863 0.00066 0.00000 -0.01631 -0.01629 -1.15492 D4 0.06372 0.00015 0.00000 0.00402 0.00403 0.06775 D5 -2.76999 0.00007 0.00000 -0.01983 -0.01986 -2.78985 D6 1.83607 0.00070 0.00000 -0.00543 -0.00540 1.83067 D7 -0.00772 0.00025 0.00000 0.00403 0.00402 -0.00370 D8 2.99271 0.00026 0.00000 0.01234 0.01233 3.00504 D9 -2.98380 0.00019 0.00000 -0.00718 -0.00717 -2.99097 D10 0.01664 0.00020 0.00000 0.00113 0.00113 0.01777 D11 -0.56123 -0.00005 0.00000 0.02949 0.02953 -0.53170 D12 2.56312 0.00007 0.00000 0.02864 0.02867 2.59180 D13 2.87621 -0.00010 0.00000 0.00645 0.00646 2.88267 D14 -0.28262 0.00002 0.00000 0.00560 0.00560 -0.27702 D15 1.18405 -0.00074 0.00000 0.01158 0.01157 1.19562 D16 -1.97478 -0.00062 0.00000 0.01073 0.01071 -1.96407 D17 0.88622 0.00042 0.00000 0.01552 0.01550 0.90172 D18 3.02708 0.00028 0.00000 0.01275 0.01277 3.03984 D19 -1.20436 0.00028 0.00000 0.01068 0.01069 -1.19367 D20 3.04194 0.00023 0.00000 0.00604 0.00604 3.04798 D21 0.04283 0.00023 0.00000 -0.00208 -0.00210 0.04074 D22 -0.48911 -0.00028 0.00000 0.02447 0.02448 -0.46463 D23 2.79496 -0.00028 0.00000 0.01634 0.01634 2.81131 D24 0.43100 0.00030 0.00000 -0.02371 -0.02373 0.40727 D25 -2.70591 0.00017 0.00000 -0.02275 -0.02277 -2.72868 D26 -3.08729 -0.00019 0.00000 -0.00573 -0.00574 -3.09303 D27 0.05898 -0.00033 0.00000 -0.00478 -0.00478 0.05420 D28 0.07732 -0.00016 0.00000 -0.00247 -0.00247 0.07485 D29 -3.04636 -0.00028 0.00000 -0.00161 -0.00160 -3.04796 D30 -3.06905 -0.00002 0.00000 -0.00345 -0.00346 -3.07250 D31 0.09046 -0.00015 0.00000 -0.00258 -0.00259 0.08787 D32 3.13572 0.00012 0.00000 -0.00041 -0.00042 3.13531 D33 0.00796 0.00008 0.00000 -0.00109 -0.00109 0.00687 D34 -0.00080 -0.00003 0.00000 0.00061 0.00062 -0.00018 D35 -3.12856 -0.00007 0.00000 -0.00006 -0.00006 -3.12862 D36 0.02730 -0.00008 0.00000 0.00035 0.00035 0.02765 D37 -3.11045 -0.00010 0.00000 -0.00047 -0.00046 -3.11092 D38 -3.13316 0.00005 0.00000 -0.00052 -0.00053 -3.13368 D39 0.01228 0.00003 0.00000 -0.00133 -0.00134 0.01094 D40 -1.84719 0.00041 0.00000 -0.00930 -0.00930 -1.85648 Item Value Threshold Converged? Maximum Force 0.003524 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.042219 0.001800 NO RMS Displacement 0.013953 0.001200 NO Predicted change in Energy= 1.266905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661504 0.727738 -0.001279 2 6 0 -0.877264 0.800996 -1.144149 3 6 0 -1.762529 3.148565 -0.001745 4 6 0 -2.112000 1.936223 0.575193 5 1 0 -2.042775 -0.222787 0.358390 6 1 0 -2.832693 1.901396 1.394777 7 1 0 -2.180292 4.078349 0.389119 8 1 0 -0.673617 -0.085018 -1.748315 9 6 0 -0.520957 3.265780 -0.794608 10 6 0 -0.011286 1.990730 -1.367869 11 6 0 0.090352 4.447351 -0.966709 12 6 0 1.150223 1.876018 -2.025915 13 1 0 1.000361 4.573436 -1.533191 14 1 0 -0.271620 5.371179 -0.541987 15 1 0 1.508165 0.946173 -2.444788 16 1 0 1.827368 2.702618 -2.190531 17 16 0 -2.984486 2.727531 -1.919523 18 8 0 -2.238886 1.529408 -2.333761 19 8 0 -4.338264 2.827266 -1.471646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388002 0.000000 3 C 2.422934 2.756785 0.000000 4 C 1.412693 2.401968 1.387357 0.000000 5 H 1.085461 2.159668 3.402095 2.170972 0.000000 6 H 2.167516 3.388322 2.156608 1.091938 2.492031 7 H 3.412937 3.845755 1.091695 2.151276 4.303443 8 H 2.165324 1.091563 3.833053 3.398978 2.516302 9 C 2.893419 2.514815 1.477793 2.485054 3.976862 10 C 2.487154 1.488434 2.504741 2.862073 3.465050 11 C 4.223337 3.776727 2.459912 3.678801 5.302481 12 C 3.650138 2.458432 3.768390 4.172707 4.503901 13 H 4.921552 4.231801 3.465421 4.592055 5.986861 14 H 4.877057 4.649299 2.730327 4.053888 5.936339 15 H 4.008148 2.720847 4.638580 4.817268 4.672627 16 H 4.567845 3.467869 4.228122 4.873932 5.480237 17 S 3.070686 2.958568 2.312644 2.758805 3.844487 18 O 2.533085 1.949302 2.878695 2.940002 3.218124 19 O 3.706082 4.023872 2.982994 3.152738 4.233335 6 7 8 9 10 6 H 0.000000 7 H 2.485176 0.000000 8 H 4.299590 4.916535 0.000000 9 C 3.463968 2.194281 3.487221 0.000000 10 C 3.949751 3.485648 2.211820 1.488001 0.000000 11 C 4.539019 2.670254 4.662287 1.341427 2.491234 12 C 5.250276 4.666367 2.692418 2.498079 1.339883 13 H 5.514082 3.749258 4.954763 2.137727 2.778693 14 H 4.727531 2.486241 5.602402 2.135109 3.489598 15 H 5.873479 5.607697 2.511693 3.495855 2.135318 16 H 5.934017 4.960702 3.771126 2.789334 2.136400 17 S 3.419083 2.793074 3.644154 2.761181 3.112413 18 O 3.793808 3.730229 2.323615 2.887086 2.471430 19 O 3.367545 3.111993 4.689092 3.901604 4.408322 11 12 13 14 15 11 C 0.000000 12 C 2.976071 0.000000 13 H 1.079312 2.746143 0.000000 14 H 1.079292 4.054606 1.799115 0.000000 15 H 4.056249 1.080827 3.774376 5.135072 0.000000 16 H 2.749374 1.081153 2.148487 3.774211 1.803229 17 S 3.649693 4.222820 4.408585 4.030648 4.861383 18 O 3.976000 3.420668 4.516608 4.673307 3.793795 19 O 4.742602 5.597819 5.617278 4.886036 6.218218 16 17 18 19 16 H 0.000000 17 S 4.819544 0.000000 18 O 4.234544 1.470718 0.000000 19 O 6.208651 1.429425 2.614396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118913 -1.600927 1.184643 2 6 0 0.682467 -1.554613 0.052302 3 6 0 -0.202483 0.820105 1.137402 4 6 0 -0.569077 -0.378721 1.731696 5 1 0 -0.512240 -2.541855 1.556362 6 1 0 -1.301913 -0.393134 2.541062 7 1 0 -0.619211 1.759947 1.504597 8 1 0 0.888543 -2.453223 -0.532113 9 6 0 1.051366 0.913783 0.360897 10 6 0 1.560171 -0.375324 -0.180829 11 6 0 1.673621 2.087645 0.175765 12 6 0 2.730325 -0.510436 -0.819398 13 1 0 2.592702 2.196747 -0.379484 14 1 0 1.312137 3.021784 0.577743 15 1 0 3.087649 -1.450452 -1.215476 16 1 0 3.415740 0.308212 -0.989436 17 16 0 -1.399258 0.371546 -0.789991 18 8 0 -0.656328 -0.839292 -1.170695 19 8 0 -2.758689 0.489062 -0.364088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5559854 0.9415779 0.8588666 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 347.6739509801 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= 0.999992 -0.003614 -0.001535 -0.001141 Ang= -0.47 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) = 0.643612259324E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0002 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 0.000472647 -0.000264643 -0.000566467 2 6 0.000333117 -0.000300653 0.000921183 3 6 0.000317759 -0.000353925 0.000403314 4 6 -0.000009136 0.000703673 -0.000105651 5 1 -0.000063162 0.000003662 -0.000060812 6 1 -0.000064551 -0.000009585 -0.000038090 7 1 -0.000071561 -0.000046206 -0.000123374 8 1 -0.000074511 0.000074193 -0.000027472 9 6 -0.000129474 -0.000032581 -0.000021498 10 6 -0.000272196 -0.000026594 -0.000016614 11 6 0.000010493 0.000031084 -0.000016756 12 6 0.000008927 -0.000020955 -0.000034454 13 1 -0.000001222 0.000001373 0.000007657 14 1 0.000000944 -0.000001932 -0.000003188 15 1 0.000000513 -0.000001748 -0.000007292 16 1 0.000006771 0.000001664 0.000010480 17 16 0.000077711 -0.000499237 -0.000076656 18 8 -0.000560694 0.000734335 -0.000129871 19 8 0.000017625 0.000008076 -0.000114438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921183 RMS 0.000259861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611807 RMS 0.000147145 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06044 0.00199 0.00864 0.01076 0.01320 Eigenvalues --- 0.01709 0.01839 0.01939 0.01976 0.02088 Eigenvalues --- 0.02425 0.02867 0.04176 0.04414 0.04568 Eigenvalues --- 0.04788 0.06856 0.07823 0.08526 0.08548 Eigenvalues --- 0.08656 0.10170 0.10484 0.10685 0.10799 Eigenvalues --- 0.10936 0.13838 0.14152 0.14839 0.15611 Eigenvalues --- 0.17894 0.19275 0.25989 0.26306 0.26849 Eigenvalues --- 0.26935 0.27228 0.27915 0.27944 0.28096 Eigenvalues --- 0.29391 0.36916 0.37830 0.39028 0.45762 Eigenvalues --- 0.49708 0.56822 0.60180 0.72345 0.75604 Eigenvalues --- 0.77071 Eigenvectors required to have negative eigenvalues: R6 D22 D24 R18 D2 1 0.76905 0.20055 -0.19300 -0.18895 -0.17227 D23 D11 D25 D5 R2 1 0.17089 0.16390 -0.15842 -0.14714 0.14549 RFO step: Lambda0=1.401120700D-05 Lambda=-5.46095390D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277843 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62294 -0.00060 0.00000 0.00098 0.00098 2.62392 R2 2.66960 0.00036 0.00000 -0.00114 -0.00114 2.66846 R3 2.05122 0.00000 0.00000 -0.00005 -0.00005 2.05118 R4 2.06275 -0.00006 0.00000 -0.00003 -0.00003 2.06273 R5 2.81273 -0.00014 0.00000 0.00020 0.00020 2.81293 R6 3.68365 0.00061 0.00000 -0.01039 -0.01039 3.67325 R7 2.62173 -0.00043 0.00000 0.00119 0.00119 2.62292 R8 2.06300 -0.00006 0.00000 0.00003 0.00003 2.06303 R9 2.79262 -0.00020 0.00000 0.00006 0.00006 2.79268 R10 2.06346 0.00001 0.00000 0.00005 0.00005 2.06352 R11 2.81191 -0.00009 0.00000 -0.00006 -0.00006 2.81185 R12 2.53493 0.00003 0.00000 -0.00006 -0.00006 2.53487 R13 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R14 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R15 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R17 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R18 2.77925 -0.00050 0.00000 0.00142 0.00142 2.78067 R19 2.70122 -0.00005 0.00000 0.00047 0.00047 2.70169 A1 2.06125 -0.00005 0.00000 -0.00074 -0.00074 2.06051 A2 2.11474 0.00000 0.00000 -0.00023 -0.00023 2.11451 A3 2.09657 0.00005 0.00000 0.00069 0.00069 2.09726 A4 2.11567 0.00004 0.00000 -0.00013 -0.00013 2.11554 A5 2.08826 0.00004 0.00000 -0.00053 -0.00053 2.08772 A6 1.69869 -0.00001 0.00000 0.00154 0.00154 1.70024 A7 2.04549 -0.00006 0.00000 0.00019 0.00019 2.04568 A8 1.66679 -0.00009 0.00000 0.00030 0.00030 1.66710 A9 1.58678 0.00002 0.00000 -0.00018 -0.00018 1.58660 A10 2.09320 -0.00001 0.00000 -0.00049 -0.00049 2.09271 A11 2.09909 0.00007 0.00000 -0.00070 -0.00070 2.09839 A12 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A13 2.09152 0.00001 0.00000 -0.00052 -0.00052 2.09100 A14 2.08228 -0.00001 0.00000 0.00052 0.00052 2.08280 A15 2.10164 0.00000 0.00000 -0.00020 -0.00020 2.10144 A16 2.01142 -0.00009 0.00000 -0.00068 -0.00068 2.01074 A17 2.11949 0.00005 0.00000 0.00041 0.00041 2.11989 A18 2.15227 0.00005 0.00000 0.00027 0.00027 2.15254 A19 2.01279 0.00009 0.00000 -0.00045 -0.00046 2.01233 A20 2.10568 -0.00007 0.00000 0.00011 0.00011 2.10578 A21 2.16457 -0.00002 0.00000 0.00036 0.00036 2.16493 A22 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15445 0.00000 0.00000 0.00009 0.00009 2.15453 A26 2.15587 0.00000 0.00000 -0.00009 -0.00009 2.15578 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24622 -0.00001 0.00000 -0.00132 -0.00132 2.24490 A29 2.07905 0.00052 0.00000 0.00172 0.00172 2.08077 D1 -2.91784 0.00001 0.00000 0.00226 0.00226 -2.91558 D2 0.50775 -0.00006 0.00000 0.00417 0.00417 0.51192 D3 -1.15492 -0.00009 0.00000 0.00358 0.00358 -1.15134 D4 0.06775 -0.00001 0.00000 0.00030 0.00030 0.06805 D5 -2.78985 -0.00008 0.00000 0.00221 0.00221 -2.78763 D6 1.83067 -0.00011 0.00000 0.00162 0.00162 1.83229 D7 -0.00370 -0.00005 0.00000 -0.00038 -0.00038 -0.00408 D8 3.00504 -0.00006 0.00000 -0.00206 -0.00206 3.00298 D9 -2.99097 -0.00002 0.00000 0.00164 0.00164 -2.98933 D10 0.01777 -0.00003 0.00000 -0.00004 -0.00004 0.01773 D11 -0.53170 0.00005 0.00000 -0.00296 -0.00296 -0.53465 D12 2.59180 0.00004 0.00000 -0.00218 -0.00218 2.58961 D13 2.88267 -0.00004 0.00000 -0.00107 -0.00107 2.88160 D14 -0.27702 -0.00005 0.00000 -0.00030 -0.00030 -0.27732 D15 1.19562 0.00005 0.00000 -0.00134 -0.00134 1.19428 D16 -1.96407 0.00005 0.00000 -0.00056 -0.00056 -1.96463 D17 0.90172 -0.00012 0.00000 -0.00420 -0.00420 0.89753 D18 3.03984 -0.00011 0.00000 -0.00396 -0.00396 3.03588 D19 -1.19367 -0.00017 0.00000 -0.00377 -0.00377 -1.19745 D20 3.04798 -0.00007 0.00000 -0.00086 -0.00086 3.04712 D21 0.04074 -0.00005 0.00000 0.00078 0.00078 0.04152 D22 -0.46463 0.00009 0.00000 -0.00465 -0.00465 -0.46928 D23 2.81131 0.00010 0.00000 -0.00300 -0.00300 2.80831 D24 0.40727 -0.00007 0.00000 0.00558 0.00558 0.41285 D25 -2.72868 -0.00008 0.00000 0.00495 0.00495 -2.72373 D26 -3.09303 0.00007 0.00000 0.00183 0.00183 -3.09120 D27 0.05420 0.00007 0.00000 0.00121 0.00121 0.05541 D28 0.07485 -0.00001 0.00000 -0.00185 -0.00185 0.07299 D29 -3.04796 0.00000 0.00000 -0.00265 -0.00265 -3.05061 D30 -3.07250 0.00000 0.00000 -0.00121 -0.00121 -3.07372 D31 0.08787 0.00000 0.00000 -0.00201 -0.00201 0.08586 D32 3.13531 0.00000 0.00000 0.00036 0.00036 3.13567 D33 0.00687 0.00000 0.00000 0.00049 0.00049 0.00736 D34 -0.00018 -0.00001 0.00000 -0.00032 -0.00032 -0.00050 D35 -3.12862 0.00000 0.00000 -0.00019 -0.00019 -3.12881 D36 0.02765 0.00001 0.00000 -0.00050 -0.00050 0.02715 D37 -3.11092 0.00001 0.00000 -0.00043 -0.00043 -3.11135 D38 -3.13368 0.00000 0.00000 0.00034 0.00034 -3.13335 D39 0.01094 0.00001 0.00000 0.00040 0.00040 0.01134 D40 -1.85648 -0.00022 0.00000 0.00040 0.00040 -1.85609 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010222 0.001800 NO RMS Displacement 0.002777 0.001200 NO Predicted change in Energy= 4.276764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661006 0.728380 -0.000768 2 6 0 -0.878535 0.801967 -1.145455 3 6 0 -1.764343 3.148760 -0.005694 4 6 0 -2.112056 1.936635 0.574273 5 1 0 -2.041310 -0.222362 0.359271 6 1 0 -2.832835 1.902737 1.393856 7 1 0 -2.183389 4.078556 0.383802 8 1 0 -0.676088 -0.083947 -1.750144 9 6 0 -0.520703 3.266143 -0.795344 10 6 0 -0.011256 1.991007 -1.368530 11 6 0 0.091808 4.447362 -0.965320 12 6 0 1.150199 1.875573 -2.026512 13 1 0 1.003113 4.573185 -1.529752 14 1 0 -0.270346 5.371137 -0.540655 15 1 0 1.507604 0.945571 -2.445504 16 1 0 1.827901 2.701791 -2.190897 17 16 0 -2.984755 2.727509 -1.915000 18 8 0 -2.235740 1.531091 -2.330672 19 8 0 -4.339964 2.821857 -1.469493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388519 0.000000 3 C 2.422590 2.755204 0.000000 4 C 1.412090 2.401356 1.387989 0.000000 5 H 1.085435 2.159976 3.402113 2.170828 0.000000 6 H 2.167320 3.388081 2.157079 1.091966 2.492574 7 H 3.412397 3.844126 1.091708 2.151556 4.303334 8 H 2.165699 1.091548 3.831161 3.398186 2.516470 9 C 2.893420 2.514515 1.477825 2.485125 3.976813 10 C 2.487302 1.488539 2.504202 2.861957 3.464883 11 C 4.222978 3.776628 2.460193 3.678466 5.301986 12 C 3.650009 2.458588 3.768192 4.172544 4.503224 13 H 4.921163 4.232064 3.465624 4.591579 5.986166 14 H 4.876536 4.648977 2.730782 4.053488 5.935774 15 H 4.007991 2.721103 4.638141 4.816969 4.671790 16 H 4.567656 3.468007 4.228370 4.873899 5.479491 17 S 3.068080 2.955685 2.304844 2.753827 3.842412 18 O 2.530438 1.943802 2.871339 2.935723 3.216860 19 O 3.703595 4.020752 2.980502 3.150265 4.230302 6 7 8 9 10 6 H 0.000000 7 H 2.485192 0.000000 8 H 4.299210 4.914479 0.000000 9 C 3.463730 2.194293 3.486960 0.000000 10 C 3.949668 3.485210 2.212027 1.487969 0.000000 11 C 4.538102 2.670706 4.662443 1.341395 2.491362 12 C 5.250164 4.666429 2.692847 2.498275 1.339868 13 H 5.513010 3.749685 4.955519 2.137693 2.778954 14 H 4.726361 2.486990 5.602270 2.135075 3.489668 15 H 5.873352 5.607494 2.512358 3.496014 2.135356 16 H 5.933920 4.961351 3.771546 2.789625 2.136352 17 S 3.413482 2.784242 3.641621 2.759585 3.111713 18 O 3.790350 3.722994 2.319024 2.882531 2.466894 19 O 3.363776 3.108828 4.684703 3.903667 4.408879 11 12 13 14 15 11 C 0.000000 12 C 2.976646 0.000000 13 H 1.079301 2.746910 0.000000 14 H 1.079285 4.055205 1.799093 0.000000 15 H 4.056841 1.080831 3.775275 5.135678 0.000000 16 H 2.750105 1.081174 2.149304 3.775096 1.803253 17 S 3.650346 4.223278 4.411125 4.030584 4.861895 18 O 3.973198 3.416982 4.515083 4.670427 3.790599 19 O 4.747321 5.598894 5.623100 4.891151 6.218287 16 17 18 19 16 H 0.000000 17 S 4.820626 0.000000 18 O 4.231223 1.471470 0.000000 19 O 6.211070 1.429674 2.614472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121459 -1.598490 1.186223 2 6 0 0.679746 -1.554059 0.053049 3 6 0 -0.205019 0.822034 1.131251 4 6 0 -0.571785 -0.375425 1.729654 5 1 0 -0.515178 -2.538797 1.559020 6 1 0 -1.305798 -0.387198 2.538032 7 1 0 -0.622650 1.762723 1.495281 8 1 0 0.884601 -2.453513 -0.530469 9 6 0 1.051973 0.913791 0.359553 10 6 0 1.560112 -0.376558 -0.179746 11 6 0 1.676703 2.086532 0.175890 12 6 0 2.730940 -0.514273 -0.816491 13 1 0 2.597889 2.193853 -0.376188 14 1 0 1.315345 3.021463 0.576114 15 1 0 3.087408 -1.455279 -1.210995 16 1 0 3.417874 0.303152 -0.986418 17 16 0 -1.398203 0.372004 -0.788668 18 8 0 -0.652406 -0.838348 -1.168219 19 8 0 -2.759534 0.485876 -0.367030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590509 0.9421332 0.8589189 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 347.7618646160 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 0.000617 0.000444 0.000291 Ang= 0.09 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) = 0.644065663073E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0002 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 0.000005150 0.000009423 0.000003668 2 6 0.000015447 -0.000001891 -0.000001521 3 6 -0.000018102 0.000035653 -0.000004336 4 6 -0.000003502 -0.000048783 0.000025392 5 1 -0.000004152 -0.000000641 -0.000002319 6 1 -0.000001222 -0.000001554 0.000000292 7 1 0.000005384 0.000007555 0.000011083 8 1 -0.000005218 0.000007849 -0.000002211 9 6 0.000013068 0.000002390 -0.000012149 10 6 -0.000013186 -0.000005550 0.000012231 11 6 -0.000001531 -0.000001953 -0.000000753 12 6 -0.000000480 0.000000854 -0.000002712 13 1 0.000000249 0.000000108 -0.000000374 14 1 -0.000000133 0.000000457 0.000000004 15 1 0.000000050 -0.000000033 -0.000000177 16 1 0.000000017 -0.000000069 -0.000000255 17 16 0.000001340 0.000016909 -0.000051820 18 8 0.000000799 -0.000021151 0.000004936 19 8 0.000006020 0.000000427 0.000021022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051820 RMS 0.000013229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045558 RMS 0.000012536 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06030 0.00195 0.00874 0.01077 0.01312 Eigenvalues --- 0.01700 0.01840 0.01937 0.01967 0.02092 Eigenvalues --- 0.02435 0.02866 0.04163 0.04415 0.04578 Eigenvalues --- 0.04912 0.06894 0.07844 0.08526 0.08553 Eigenvalues --- 0.08665 0.10175 0.10484 0.10685 0.10800 Eigenvalues --- 0.10935 0.13855 0.14174 0.14839 0.15626 Eigenvalues --- 0.17911 0.19337 0.25989 0.26314 0.26849 Eigenvalues --- 0.26935 0.27230 0.27922 0.27944 0.28098 Eigenvalues --- 0.29642 0.36920 0.37844 0.39031 0.45766 Eigenvalues --- 0.49711 0.56821 0.60187 0.72423 0.75604 Eigenvalues --- 0.77079 Eigenvectors required to have negative eigenvalues: R6 D22 D24 R18 D2 1 0.77527 0.19686 -0.18878 -0.18665 -0.17478 D11 D23 D25 R2 D5 1 0.16696 0.16483 -0.15557 0.14429 -0.14422 RFO step: Lambda0=5.440769953D-10 Lambda=-1.08929586D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029208 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00001 0.00000 -0.00001 -0.00001 2.62391 R2 2.66846 -0.00001 0.00000 0.00000 0.00000 2.66846 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R4 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R5 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R6 3.67325 0.00001 0.00000 -0.00020 -0.00020 3.67305 R7 2.62292 0.00004 0.00000 0.00004 0.00004 2.62296 R8 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R9 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78067 0.00000 0.00000 0.00001 0.00001 2.78068 R19 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 A1 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A2 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A3 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A4 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A5 2.08772 -0.00001 0.00000 -0.00006 -0.00006 2.08766 A6 1.70024 0.00004 0.00000 0.00007 0.00007 1.70031 A7 2.04568 0.00001 0.00000 0.00003 0.00003 2.04571 A8 1.66710 -0.00002 0.00000 -0.00029 -0.00029 1.66681 A9 1.58660 -0.00001 0.00000 0.00016 0.00016 1.58676 A10 2.09271 0.00001 0.00000 0.00000 0.00000 2.09271 A11 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09837 A12 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A13 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A14 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08280 A15 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10142 A16 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01073 A17 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A18 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A19 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A20 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A21 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 0.00001 0.00001 2.24491 A29 2.08077 0.00002 0.00000 0.00004 0.00004 2.08081 D1 -2.91558 0.00000 0.00000 0.00011 0.00011 -2.91547 D2 0.51192 0.00000 0.00000 0.00004 0.00004 0.51197 D3 -1.15134 -0.00001 0.00000 -0.00018 -0.00018 -1.15151 D4 0.06805 0.00000 0.00000 -0.00003 -0.00003 0.06802 D5 -2.78763 0.00000 0.00000 -0.00010 -0.00010 -2.78773 D6 1.83229 0.00000 0.00000 -0.00032 -0.00032 1.83197 D7 -0.00408 0.00001 0.00000 -0.00001 -0.00001 -0.00409 D8 3.00298 0.00001 0.00000 -0.00007 -0.00007 3.00291 D9 -2.98933 0.00000 0.00000 0.00013 0.00013 -2.98920 D10 0.01773 0.00000 0.00000 0.00007 0.00007 0.01780 D11 -0.53465 0.00000 0.00000 -0.00014 -0.00014 -0.53480 D12 2.58961 0.00000 0.00000 -0.00011 -0.00011 2.58950 D13 2.88160 0.00000 0.00000 -0.00021 -0.00021 2.88139 D14 -0.27732 0.00000 0.00000 -0.00018 -0.00018 -0.27750 D15 1.19428 0.00003 0.00000 0.00003 0.00003 1.19431 D16 -1.96463 0.00003 0.00000 0.00006 0.00006 -1.96457 D17 0.89753 0.00003 0.00000 0.00072 0.00072 0.89824 D18 3.03588 0.00002 0.00000 0.00071 0.00071 3.03659 D19 -1.19745 0.00004 0.00000 0.00075 0.00075 -1.19670 D20 3.04712 0.00001 0.00000 0.00009 0.00009 3.04721 D21 0.04152 0.00001 0.00000 0.00014 0.00014 0.04167 D22 -0.46928 0.00000 0.00000 0.00006 0.00006 -0.46922 D23 2.80831 0.00000 0.00000 0.00012 0.00012 2.80843 D24 0.41285 -0.00001 0.00000 -0.00016 -0.00016 0.41269 D25 -2.72373 0.00000 0.00000 -0.00015 -0.00015 -2.72388 D26 -3.09120 -0.00001 0.00000 -0.00018 -0.00018 -3.09138 D27 0.05541 0.00000 0.00000 -0.00017 -0.00017 0.05523 D28 0.07299 0.00001 0.00000 0.00019 0.00019 0.07319 D29 -3.05061 0.00001 0.00000 0.00016 0.00016 -3.05046 D30 -3.07372 0.00000 0.00000 0.00018 0.00018 -3.07353 D31 0.08586 0.00000 0.00000 0.00015 0.00015 0.08601 D32 3.13567 0.00000 0.00000 0.00001 0.00001 3.13568 D33 0.00736 0.00000 0.00000 0.00001 0.00001 0.00737 D34 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D35 -3.12881 0.00000 0.00000 0.00002 0.00002 -3.12879 D36 0.02715 0.00000 0.00000 -0.00002 -0.00002 0.02713 D37 -3.11135 0.00000 0.00000 0.00001 0.00001 -3.11134 D38 -3.13335 0.00000 0.00000 0.00002 0.00002 -3.13333 D39 0.01134 0.00000 0.00000 0.00004 0.00004 0.01139 D40 -1.85609 0.00005 0.00000 0.00042 0.00042 -1.85567 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-5.419276D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4885 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.388 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,6) 1.092 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3399 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0584 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1524 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1641 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.2113 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6178 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4163 -DE/DX = 0.0 ! ! A7 A(8,2,10) 117.2087 -DE/DX = 0.0 ! ! A8 A(8,2,18) 95.5177 -DE/DX = 0.0 ! ! A9 A(10,2,18) 90.9055 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9034 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.2286 -DE/DX = 0.0 ! ! A12 A(7,3,9) 116.4877 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.8055 -DE/DX = 0.0 ! ! A14 A(1,4,6) 119.3358 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.4035 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.2068 -DE/DX = 0.0 ! ! A17 A(3,9,11) 121.4609 -DE/DX = 0.0 ! ! A18 A(10,9,11) 123.3316 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2982 -DE/DX = 0.0 ! ! A20 A(2,10,12) 120.6526 -DE/DX = 0.0 ! ! A21 A(9,10,12) 124.0412 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.6744 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.4103 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.9115 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.4456 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.517 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6232 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -167.0504 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 29.331 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -65.9667 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 3.899 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -159.7196 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 104.9827 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.2336 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 172.0579 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -171.2758 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 1.0157 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -30.6334 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 148.374 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) 165.1035 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) -15.8891 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 68.4274 -DE/DX = 0.0 ! ! D16 D(18,2,10,12) -112.5653 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 51.4244 -DE/DX = 0.0 ! ! D18 D(8,2,18,17) 173.9431 -DE/DX = 0.0 ! ! D19 D(10,2,18,17) -68.6087 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) 174.5871 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 2.3791 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -26.8877 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 160.9042 -DE/DX = 0.0 ! ! D24 D(4,3,9,10) 23.6547 -DE/DX = 0.0 ! ! D25 D(4,3,9,11) -156.0581 -DE/DX = 0.0 ! ! D26 D(7,3,9,10) -177.1126 -DE/DX = 0.0 ! ! D27 D(7,3,9,11) 3.1746 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) 4.1823 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) -174.7872 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) -176.1109 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) 4.9196 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) 179.6604 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) 0.4215 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) -0.0287 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) -179.2675 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) 1.5555 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) -178.2671 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) -179.5276 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) 0.6498 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) -106.346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661006 0.728380 -0.000768 2 6 0 -0.878535 0.801967 -1.145455 3 6 0 -1.764343 3.148760 -0.005694 4 6 0 -2.112056 1.936635 0.574273 5 1 0 -2.041310 -0.222362 0.359271 6 1 0 -2.832835 1.902737 1.393856 7 1 0 -2.183389 4.078556 0.383802 8 1 0 -0.676088 -0.083947 -1.750144 9 6 0 -0.520703 3.266143 -0.795344 10 6 0 -0.011256 1.991007 -1.368530 11 6 0 0.091808 4.447362 -0.965320 12 6 0 1.150199 1.875573 -2.026512 13 1 0 1.003113 4.573185 -1.529752 14 1 0 -0.270346 5.371137 -0.540655 15 1 0 1.507604 0.945571 -2.445504 16 1 0 1.827901 2.701791 -2.190897 17 16 0 -2.984755 2.727509 -1.915000 18 8 0 -2.235740 1.531091 -2.330672 19 8 0 -4.339964 2.821857 -1.469493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388519 0.000000 3 C 2.422590 2.755204 0.000000 4 C 1.412090 2.401356 1.387989 0.000000 5 H 1.085435 2.159976 3.402113 2.170828 0.000000 6 H 2.167320 3.388081 2.157079 1.091966 2.492574 7 H 3.412397 3.844126 1.091708 2.151556 4.303334 8 H 2.165699 1.091548 3.831161 3.398186 2.516470 9 C 2.893420 2.514515 1.477825 2.485125 3.976813 10 C 2.487302 1.488539 2.504202 2.861957 3.464883 11 C 4.222978 3.776628 2.460193 3.678466 5.301986 12 C 3.650009 2.458588 3.768192 4.172544 4.503224 13 H 4.921163 4.232064 3.465624 4.591579 5.986166 14 H 4.876536 4.648977 2.730782 4.053488 5.935774 15 H 4.007991 2.721103 4.638141 4.816969 4.671790 16 H 4.567656 3.468007 4.228370 4.873899 5.479491 17 S 3.068080 2.955685 2.304844 2.753827 3.842412 18 O 2.530438 1.943802 2.871339 2.935723 3.216860 19 O 3.703595 4.020752 2.980502 3.150265 4.230302 6 7 8 9 10 6 H 0.000000 7 H 2.485192 0.000000 8 H 4.299210 4.914479 0.000000 9 C 3.463730 2.194293 3.486960 0.000000 10 C 3.949668 3.485210 2.212027 1.487969 0.000000 11 C 4.538102 2.670706 4.662443 1.341395 2.491362 12 C 5.250164 4.666429 2.692847 2.498275 1.339868 13 H 5.513010 3.749685 4.955519 2.137693 2.778954 14 H 4.726361 2.486990 5.602270 2.135075 3.489668 15 H 5.873352 5.607494 2.512358 3.496014 2.135356 16 H 5.933920 4.961351 3.771546 2.789625 2.136352 17 S 3.413482 2.784242 3.641621 2.759585 3.111713 18 O 3.790350 3.722994 2.319024 2.882531 2.466894 19 O 3.363776 3.108828 4.684703 3.903667 4.408879 11 12 13 14 15 11 C 0.000000 12 C 2.976646 0.000000 13 H 1.079301 2.746910 0.000000 14 H 1.079285 4.055205 1.799093 0.000000 15 H 4.056841 1.080831 3.775275 5.135678 0.000000 16 H 2.750105 1.081174 2.149304 3.775096 1.803253 17 S 3.650346 4.223278 4.411125 4.030584 4.861895 18 O 3.973198 3.416982 4.515083 4.670427 3.790599 19 O 4.747321 5.598894 5.623100 4.891151 6.218287 16 17 18 19 16 H 0.000000 17 S 4.820626 0.000000 18 O 4.231223 1.471470 0.000000 19 O 6.211070 1.429674 2.614472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121459 -1.598490 1.186223 2 6 0 0.679746 -1.554059 0.053049 3 6 0 -0.205019 0.822034 1.131251 4 6 0 -0.571785 -0.375425 1.729654 5 1 0 -0.515178 -2.538797 1.559020 6 1 0 -1.305798 -0.387198 2.538032 7 1 0 -0.622650 1.762723 1.495281 8 1 0 0.884601 -2.453513 -0.530469 9 6 0 1.051973 0.913791 0.359553 10 6 0 1.560112 -0.376558 -0.179746 11 6 0 1.676703 2.086532 0.175890 12 6 0 2.730940 -0.514273 -0.816491 13 1 0 2.597889 2.193853 -0.376188 14 1 0 1.315345 3.021463 0.576114 15 1 0 3.087408 -1.455279 -1.210995 16 1 0 3.417874 0.303152 -0.986418 17 16 0 -1.398203 0.372004 -0.788668 18 8 0 -0.652406 -0.838348 -1.168219 19 8 0 -2.759534 0.485876 -0.367030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590509 0.9421332 0.8589189 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 2 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 3 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00839 0.00738 -0.09754 5 2 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 6 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05109 7 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 8 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 9 3 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 10 1PX -0.01458 -0.06247 -0.03114 -0.09309 -0.05649 11 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 12 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 13 4 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 14 1PX 0.01133 -0.06621 -0.03451 0.02424 -0.00240 15 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 16 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 17 5 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 18 6 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 19 7 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 20 8 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 21 9 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 22 1PX -0.03572 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-0.04456 -0.02021 42 1PX -0.12712 -0.26913 0.26947 0.00180 -0.05261 43 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 44 1PZ 0.06205 0.02615 -0.14682 0.04502 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 46 1D+1 -0.04293 -0.02578 0.00202 0.00744 -0.00661 47 1D-1 0.02213 -0.00054 0.02335 -0.00652 -0.00421 48 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 49 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 50 18 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 51 1PX -0.12135 -0.03937 -0.10600 0.01916 0.03749 52 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 53 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 54 19 O 1S 0.46267 0.40692 -0.38588 -0.02776 0.07626 55 1PX 0.25084 0.14059 -0.09904 -0.01003 0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00250 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 2 1PX -0.10196 -0.13685 0.08783 0.03475 0.00723 3 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 4 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 6 1PX 0.09982 -0.10035 0.00879 -0.02740 0.19027 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 8 1PZ -0.08858 0.09586 -0.09857 0.12718 -0.14078 9 3 C 1S 0.27440 -0.24968 0.27634 0.03109 -0.13714 10 1PX -0.11088 -0.08294 -0.11755 -0.00699 -0.19290 11 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 12 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12192 13 4 C 1S 0.29091 0.27487 -0.05404 -0.15731 0.20189 14 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10865 15 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 16 1PZ 0.02150 0.06793 -0.00060 -0.07959 0.08434 17 5 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 18 6 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 19 7 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 20 8 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 21 9 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 22 1PX -0.08550 0.19025 -0.12505 -0.08283 0.15207 23 1PY -0.14357 0.18820 0.25557 0.04206 -0.01523 24 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 25 10 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 26 1PX 0.19108 0.21739 0.07345 0.05182 -0.08653 27 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 28 1PZ -0.09952 -0.09088 -0.11060 -0.01134 -0.00700 29 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 30 1PX 0.02456 0.07424 -0.01265 -0.03135 0.14370 31 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 32 1PZ -0.00798 -0.03195 0.03869 0.00526 -0.06509 33 12 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 34 1PX -0.01918 0.08248 0.11022 0.07718 -0.20030 35 1PY 0.00186 0.03997 -0.12434 -0.01254 -0.03569 36 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 37 13 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 38 14 H 1S -0.14103 0.15067 0.19038 -0.00366 0.15954 39 15 H 1S 0.16220 0.12233 0.18651 0.08043 -0.14876 40 16 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 41 17 S 1S 0.03621 -0.02965 -0.05023 0.48304 0.18346 42 1PX 0.03573 -0.03715 -0.00149 0.07597 0.00604 43 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 44 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 45 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 46 1D+1 0.00347 -0.00692 0.00345 0.00858 -0.00189 47 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 0.00058 -0.00461 0.00454 0.00296 -0.00176 50 18 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 51 1PX -0.03846 -0.07467 0.06039 -0.15658 -0.00900 52 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 53 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 54 19 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 55 1PX 0.00414 -0.01109 -0.01141 0.22392 0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02899 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05228 -0.06452 0.17653 0.04276 0.02844 2 1PX 0.12412 0.04550 0.05898 -0.27182 0.00265 3 1PY 0.30009 -0.15700 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-0.26137 0.09144 0.29533 0.06952 0.12613 44 1PZ 0.22073 -0.02566 -0.15102 -0.07982 0.05258 45 1D 0 0.00457 -0.00825 0.00584 -0.00753 0.00091 46 1D+1 0.00502 -0.01031 -0.00525 0.00598 -0.02158 47 1D-1 -0.02485 0.00604 0.03024 0.00416 0.00904 48 1D+2 -0.04148 0.01004 0.01767 0.00297 0.00735 49 1D-2 0.03845 -0.02297 -0.06939 -0.02537 -0.04158 50 18 O 1S -0.06353 0.05253 0.02831 -0.03300 0.05503 51 1PX -0.22423 0.07813 0.23833 0.07241 0.09807 52 1PY -0.13574 0.00706 0.23936 0.11097 0.02670 53 1PZ 0.27237 -0.00752 -0.20850 0.00304 -0.00483 54 19 O 1S -0.02675 -0.03037 0.11468 0.05547 -0.00253 55 1PX 0.02017 0.06195 -0.13241 -0.08934 0.07641 56 1PY -0.26612 0.11157 0.40072 0.11182 0.21146 57 1PZ 0.18380 -0.03838 -0.05291 -0.04792 0.08945 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.01659 0.03308 -0.01371 -0.00819 0.02313 2 1PX 0.16425 -0.11137 -0.03267 -0.17038 0.08417 3 1PY 0.01769 -0.17155 -0.15097 0.14018 0.12222 4 1PZ 0.17270 0.23351 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0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628691 Mulliken charges: 1 1 C -0.353732 2 C 0.122810 3 C -0.349593 4 C 0.003034 5 H 0.172578 6 H 0.146571 7 H 0.171399 8 H 0.145131 9 C 0.099427 10 C -0.008030 11 C -0.400742 12 C -0.327614 13 H 0.161899 14 H 0.161322 15 H 0.158195 16 H 0.160330 17 S 1.189856 18 O -0.624152 19 O -0.628691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181154 2 C 0.267941 3 C -0.178194 4 C 0.149605 9 C 0.099427 10 C -0.008030 11 C -0.077520 12 C -0.009088 17 S 1.189856 18 O -0.624152 19 O -0.628691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4727 Y= 0.3404 Z= 0.0833 Tot= 2.4974 N-N= 3.477618646160D+02 E-N=-6.237511681684D+02 KE=-3.449014833419D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928031 2 O -1.109374 -1.039645 3 O -1.070090 -0.910577 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628319 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586166 -0.493919 15 O -0.547634 -0.401843 16 O -0.543868 -0.468383 17 O -0.528232 -0.520682 18 O -0.521182 -0.435111 19 O -0.514938 -0.520541 20 O -0.494123 -0.478171 21 O -0.473592 -0.384971 22 O -0.457192 -0.441308 23 O -0.444287 -0.383685 24 O -0.437599 -0.394236 25 O -0.426621 -0.333422 26 O -0.405897 -0.387241 27 O -0.375554 -0.363656 28 O -0.350530 -0.278926 29 O -0.314147 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161474 32 V 0.014978 -0.156356 33 V 0.024355 -0.268717 34 V 0.047546 -0.207652 35 V 0.079108 -0.202500 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184619 -0.243096 43 V 0.193208 -0.210279 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211130 -0.227796 48 V 0.215964 -0.239376 49 V 0.219396 -0.240670 50 V 0.221910 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014833419D+01 1\1\GINC-CX1-102-17-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\02-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint\\Title Card Required\\0,1\C,-1.6610055438,0.7 283801288,-0.000768025\C,-0.8785345981,0.8019670578,-1.1454552099\C,-1 .7643434393,3.148759917,-0.005694273\C,-2.1120559663,1.9366345857,0.57 42727345\H,-2.0413104889,-0.2223615565,0.3592706173\H,-2.8328352591,1. 9027370826,1.393856478\H,-2.1833889471,4.0785559736,0.3838017592\H,-0. 6760883586,-0.0839467309,-1.7501440795\C,-0.5207034073,3.2661431498,-0 .7953436888\C,-0.0112564593,1.9910066709,-1.3685299414\C,0.0918078363, 4.4473622857,-0.9653201786\C,1.1501993275,1.875573395,-2.0265121796\H, 1.0031128691,4.5731853253,-1.5297516466\H,-0.270345698,5.3711370472,-0 .5406550381\H,1.5076036185,0.9455710919,-2.4455037619\H,1.8279008161,2 .7017908513,-2.1908973241\S,-2.9847550526,2.727509179,-1.9149999177\O, -2.2357396855,1.5310914338,-2.3306719915\O,-4.3399639038,2.821856882,- 1.4694933332\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0064407\RMSD=5.4 20e-09\RMSF=1.323e-05\Dipole=0.9721743,0.1411459,0.0199423\PG=C01 [X(C 8H8O2S1)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 24.3 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 18:31:34 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,-1.6610055438,0.7283801288,-0.000768025 C,0,-0.8785345981,0.8019670578,-1.1454552099 C,0,-1.7643434393,3.148759917,-0.005694273 C,0,-2.1120559663,1.9366345857,0.5742727345 H,0,-2.0413104889,-0.2223615565,0.3592706173 H,0,-2.8328352591,1.9027370826,1.393856478 H,0,-2.1833889471,4.0785559736,0.3838017592 H,0,-0.6760883586,-0.0839467309,-1.7501440795 C,0,-0.5207034073,3.2661431498,-0.7953436888 C,0,-0.0112564593,1.9910066709,-1.3685299414 C,0,0.0918078363,4.4473622857,-0.9653201786 C,0,1.1501993275,1.875573395,-2.0265121796 H,0,1.0031128691,4.5731853253,-1.5297516466 H,0,-0.270345698,5.3711370472,-0.5406550381 H,0,1.5076036185,0.9455710919,-2.4455037619 H,0,1.8279008161,2.7017908513,-2.1908973241 S,0,-2.9847550526,2.727509179,-1.9149999177 O,0,-2.2357396855,1.5310914338,-2.3306719915 O,0,-4.3399639038,2.821856882,-1.4694933332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4885 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.388 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.092 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0584 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1524 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1641 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.2113 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.6178 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 97.4163 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 117.2087 calculate D2E/DX2 analytically ! ! A8 A(8,2,18) 95.5177 calculate D2E/DX2 analytically ! ! A9 A(10,2,18) 90.9055 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9034 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.2286 calculate D2E/DX2 analytically ! ! A12 A(7,3,9) 116.4877 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 119.8055 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.3358 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.4035 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.2068 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 121.4609 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.3316 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2982 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 120.6526 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 124.0412 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.6744 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.4103 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.517 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6232 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.2194 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -167.0504 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 29.331 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -65.9667 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 3.899 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -159.7196 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 104.9827 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.2336 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 172.0579 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -171.2758 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 1.0157 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -30.6334 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,12) 148.374 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) 165.1035 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,12) -15.8891 calculate D2E/DX2 analytically ! ! D15 D(18,2,10,9) 68.4274 calculate D2E/DX2 analytically ! ! D16 D(18,2,10,12) -112.5653 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 51.4244 calculate D2E/DX2 analytically ! ! D18 D(8,2,18,17) 173.9431 calculate D2E/DX2 analytically ! ! D19 D(10,2,18,17) -68.6087 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) 174.5871 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 2.3791 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -26.8877 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 160.9042 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,10) 23.6547 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,11) -156.0581 calculate D2E/DX2 analytically ! ! D26 D(7,3,9,10) -177.1126 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,11) 3.1746 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) 4.1823 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) -174.7872 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) -176.1109 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) 4.9196 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) 179.6604 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) 0.4215 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) -0.0287 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) -179.2675 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) 1.5555 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) -178.2671 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) -179.5276 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) 0.6498 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -106.346 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 -1.661006 0.728380 -0.000768 2 6 0 -0.878535 0.801967 -1.145455 3 6 0 -1.764343 3.148760 -0.005694 4 6 0 -2.112056 1.936635 0.574273 5 1 0 -2.041310 -0.222362 0.359271 6 1 0 -2.832835 1.902737 1.393856 7 1 0 -2.183389 4.078556 0.383802 8 1 0 -0.676088 -0.083947 -1.750144 9 6 0 -0.520703 3.266143 -0.795344 10 6 0 -0.011256 1.991007 -1.368530 11 6 0 0.091808 4.447362 -0.965320 12 6 0 1.150199 1.875573 -2.026512 13 1 0 1.003113 4.573185 -1.529752 14 1 0 -0.270346 5.371137 -0.540655 15 1 0 1.507604 0.945571 -2.445504 16 1 0 1.827901 2.701791 -2.190897 17 16 0 -2.984755 2.727509 -1.915000 18 8 0 -2.235740 1.531091 -2.330672 19 8 0 -4.339964 2.821857 -1.469493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388519 0.000000 3 C 2.422590 2.755204 0.000000 4 C 1.412090 2.401356 1.387989 0.000000 5 H 1.085435 2.159976 3.402113 2.170828 0.000000 6 H 2.167320 3.388081 2.157079 1.091966 2.492574 7 H 3.412397 3.844126 1.091708 2.151556 4.303334 8 H 2.165699 1.091548 3.831161 3.398186 2.516470 9 C 2.893420 2.514515 1.477825 2.485125 3.976813 10 C 2.487302 1.488539 2.504202 2.861957 3.464883 11 C 4.222978 3.776628 2.460193 3.678466 5.301986 12 C 3.650009 2.458588 3.768192 4.172544 4.503224 13 H 4.921163 4.232064 3.465624 4.591579 5.986166 14 H 4.876536 4.648977 2.730782 4.053488 5.935774 15 H 4.007991 2.721103 4.638141 4.816969 4.671790 16 H 4.567656 3.468007 4.228370 4.873899 5.479491 17 S 3.068080 2.955685 2.304844 2.753827 3.842412 18 O 2.530438 1.943802 2.871339 2.935723 3.216860 19 O 3.703595 4.020752 2.980502 3.150265 4.230302 6 7 8 9 10 6 H 0.000000 7 H 2.485192 0.000000 8 H 4.299210 4.914479 0.000000 9 C 3.463730 2.194293 3.486960 0.000000 10 C 3.949668 3.485210 2.212027 1.487969 0.000000 11 C 4.538102 2.670706 4.662443 1.341395 2.491362 12 C 5.250164 4.666429 2.692847 2.498275 1.339868 13 H 5.513010 3.749685 4.955519 2.137693 2.778954 14 H 4.726361 2.486990 5.602270 2.135075 3.489668 15 H 5.873352 5.607494 2.512358 3.496014 2.135356 16 H 5.933920 4.961351 3.771546 2.789625 2.136352 17 S 3.413482 2.784242 3.641621 2.759585 3.111713 18 O 3.790350 3.722994 2.319024 2.882531 2.466894 19 O 3.363776 3.108828 4.684703 3.903667 4.408879 11 12 13 14 15 11 C 0.000000 12 C 2.976646 0.000000 13 H 1.079301 2.746910 0.000000 14 H 1.079285 4.055205 1.799093 0.000000 15 H 4.056841 1.080831 3.775275 5.135678 0.000000 16 H 2.750105 1.081174 2.149304 3.775096 1.803253 17 S 3.650346 4.223278 4.411125 4.030584 4.861895 18 O 3.973198 3.416982 4.515083 4.670427 3.790599 19 O 4.747321 5.598894 5.623100 4.891151 6.218287 16 17 18 19 16 H 0.000000 17 S 4.820626 0.000000 18 O 4.231223 1.471470 0.000000 19 O 6.211070 1.429674 2.614472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121459 -1.598490 1.186223 2 6 0 0.679746 -1.554059 0.053049 3 6 0 -0.205019 0.822034 1.131251 4 6 0 -0.571785 -0.375425 1.729654 5 1 0 -0.515178 -2.538797 1.559020 6 1 0 -1.305798 -0.387198 2.538032 7 1 0 -0.622650 1.762723 1.495281 8 1 0 0.884601 -2.453513 -0.530469 9 6 0 1.051973 0.913791 0.359553 10 6 0 1.560112 -0.376558 -0.179746 11 6 0 1.676703 2.086532 0.175890 12 6 0 2.730940 -0.514273 -0.816491 13 1 0 2.597889 2.193853 -0.376188 14 1 0 1.315345 3.021463 0.576114 15 1 0 3.087408 -1.455279 -1.210995 16 1 0 3.417874 0.303152 -0.986418 17 16 0 -1.398203 0.372004 -0.788668 18 8 0 -0.652406 -0.838348 -1.168219 19 8 0 -2.759534 0.485876 -0.367030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590509 0.9421332 0.8589189 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.229523782414 -3.020707751727 2.241636566397 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 1.284532971488 -2.936746728507 0.100249018669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.387429782733 1.553419956967 2.137754645355 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 -1.080516293006 -0.709451217579 3.268572920980 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.973544568871 -4.797630270714 2.946121391322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.467601081151 -0.731697344315 4.796185626095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.176637255904 3.331062811980 2.825671044837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.671654213600 -4.636467359598 -1.002441437100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.987940763854 1.726815307173 0.679457195335 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.948185327419 -0.711591903337 -0.339671313296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.168509789731 3.942973861336 0.332383286538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 5.160728138624 -0.971835028467 -1.542943600224 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 4.909299270494 4.145781499416 -0.710891849067 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.485642608555 5.709738067563 1.088697440409 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.834355256950 -2.750079057435 -2.288449176374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 6.458845181264 0.572874188583 -1.864059878196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.642220225528 0.702984754666 -1.490366738713 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.232868195403 -1.584248063739 -2.207613999512 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.214763406379 0.918173365578 -0.693585708118 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7618646160 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) = 0.644065662851E-02 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 2 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 3 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00839 0.00738 -0.09754 5 2 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 6 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05109 7 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 8 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 9 3 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 10 1PX -0.01458 -0.06247 -0.03114 -0.09309 -0.05649 11 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 12 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 13 4 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 14 1PX 0.01133 -0.06621 -0.03451 0.02424 -0.00240 15 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 16 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 17 5 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 18 6 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 19 7 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 20 8 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 21 9 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 22 1PX -0.03572 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-0.04456 -0.02021 42 1PX -0.12712 -0.26913 0.26947 0.00180 -0.05261 43 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 44 1PZ 0.06205 0.02615 -0.14682 0.04502 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 46 1D+1 -0.04293 -0.02578 0.00202 0.00744 -0.00661 47 1D-1 0.02213 -0.00054 0.02335 -0.00652 -0.00421 48 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 49 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 50 18 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 51 1PX -0.12135 -0.03937 -0.10600 0.01916 0.03749 52 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 53 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 54 19 O 1S 0.46267 0.40692 -0.38588 -0.02776 0.07626 55 1PX 0.25084 0.14059 -0.09904 -0.01003 0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00250 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 2 1PX -0.10196 -0.13685 0.08783 0.03475 0.00723 3 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 4 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 6 1PX 0.09982 -0.10035 0.00879 -0.02740 0.19027 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 8 1PZ -0.08858 0.09586 -0.09857 0.12718 -0.14078 9 3 C 1S 0.27440 -0.24968 0.27634 0.03109 -0.13714 10 1PX -0.11088 -0.08294 -0.11755 -0.00699 -0.19290 11 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 12 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12192 13 4 C 1S 0.29091 0.27487 -0.05404 -0.15731 0.20189 14 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10865 15 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 16 1PZ 0.02150 0.06793 -0.00060 -0.07959 0.08434 17 5 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 18 6 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 19 7 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 20 8 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 21 9 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 22 1PX -0.08550 0.19025 -0.12505 -0.08283 0.15207 23 1PY -0.14357 0.18820 0.25557 0.04206 -0.01523 24 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 25 10 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 26 1PX 0.19108 0.21739 0.07345 0.05182 -0.08653 27 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 28 1PZ -0.09952 -0.09088 -0.11060 -0.01134 -0.00700 29 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 30 1PX 0.02456 0.07424 -0.01265 -0.03135 0.14370 31 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 32 1PZ -0.00798 -0.03195 0.03869 0.00526 -0.06509 33 12 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 34 1PX -0.01918 0.08248 0.11022 0.07718 -0.20030 35 1PY 0.00186 0.03997 -0.12434 -0.01254 -0.03569 36 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 37 13 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 38 14 H 1S -0.14103 0.15067 0.19038 -0.00366 0.15954 39 15 H 1S 0.16220 0.12233 0.18651 0.08043 -0.14876 40 16 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 41 17 S 1S 0.03621 -0.02965 -0.05023 0.48304 0.18346 42 1PX 0.03573 -0.03715 -0.00149 0.07597 0.00604 43 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 44 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 45 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 46 1D+1 0.00347 -0.00692 0.00345 0.00858 -0.00189 47 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 0.00058 -0.00461 0.00454 0.00296 -0.00176 50 18 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 51 1PX -0.03846 -0.07467 0.06039 -0.15658 -0.00900 52 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 53 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 54 19 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 55 1PX 0.00414 -0.01109 -0.01141 0.22392 0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02899 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05228 -0.06452 0.17653 0.04276 0.02844 2 1PX 0.12412 0.04550 0.05898 -0.27182 0.00265 3 1PY 0.30009 -0.15700 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-0.26137 0.09144 0.29533 0.06952 0.12613 44 1PZ 0.22073 -0.02566 -0.15102 -0.07982 0.05258 45 1D 0 0.00457 -0.00825 0.00584 -0.00753 0.00091 46 1D+1 0.00502 -0.01031 -0.00525 0.00598 -0.02158 47 1D-1 -0.02485 0.00604 0.03024 0.00416 0.00904 48 1D+2 -0.04148 0.01004 0.01767 0.00297 0.00735 49 1D-2 0.03845 -0.02297 -0.06939 -0.02537 -0.04158 50 18 O 1S -0.06353 0.05253 0.02831 -0.03300 0.05503 51 1PX -0.22423 0.07813 0.23833 0.07241 0.09807 52 1PY -0.13574 0.00706 0.23936 0.11097 0.02670 53 1PZ 0.27237 -0.00752 -0.20850 0.00304 -0.00483 54 19 O 1S -0.02675 -0.03037 0.11468 0.05547 -0.00253 55 1PX 0.02017 0.06195 -0.13241 -0.08934 0.07641 56 1PY -0.26612 0.11157 0.40072 0.11182 0.21146 57 1PZ 0.18380 -0.03838 -0.05291 -0.04792 0.08945 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.01659 0.03308 -0.01371 -0.00819 0.02313 2 1PX 0.16425 -0.11137 -0.03267 -0.17038 0.08417 3 1PY 0.01769 -0.17155 -0.15097 0.14018 0.12222 4 1PZ 0.17270 0.23351 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0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628691 Mulliken charges: 1 1 C -0.353732 2 C 0.122810 3 C -0.349593 4 C 0.003034 5 H 0.172578 6 H 0.146571 7 H 0.171399 8 H 0.145131 9 C 0.099427 10 C -0.008030 11 C -0.400742 12 C -0.327614 13 H 0.161899 14 H 0.161322 15 H 0.158195 16 H 0.160330 17 S 1.189856 18 O -0.624152 19 O -0.628691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181154 2 C 0.267941 3 C -0.178194 4 C 0.149605 9 C 0.099427 10 C -0.008030 11 C -0.077520 12 C -0.009088 17 S 1.189856 18 O -0.624152 19 O -0.628691 APT charges: 1 1 C -0.744369 2 C 0.338935 3 C -0.612141 4 C 0.309272 5 H 0.217035 6 H 0.163268 7 H 0.185956 8 H 0.145206 9 C 0.219073 10 C -0.023462 11 C -0.519244 12 C -0.397984 13 H 0.170387 14 H 0.218233 15 H 0.215840 16 H 0.166718 17 S 1.275771 18 O -0.566447 19 O -0.762073 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527334 2 C 0.484141 3 C -0.426186 4 C 0.472541 9 C 0.219073 10 C -0.023462 11 C -0.130625 12 C -0.015427 17 S 1.275771 18 O -0.566447 19 O -0.762073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4727 Y= 0.3404 Z= 0.0833 Tot= 2.4974 N-N= 3.477618646160D+02 E-N=-6.237511681696D+02 KE=-3.449014833602D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928031 2 O -1.109373 -1.039645 3 O -1.070090 -0.910577 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628319 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586166 -0.493919 15 O -0.547634 -0.401843 16 O -0.543868 -0.468383 17 O -0.528232 -0.520682 18 O -0.521182 -0.435111 19 O -0.514938 -0.520541 20 O -0.494123 -0.478171 21 O -0.473592 -0.384971 22 O -0.457192 -0.441308 23 O -0.444287 -0.383685 24 O -0.437599 -0.394236 25 O -0.426621 -0.333422 26 O -0.405897 -0.387241 27 O -0.375554 -0.363656 28 O -0.350530 -0.278926 29 O -0.314147 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161474 32 V 0.014978 -0.156356 33 V 0.024355 -0.268717 34 V 0.047546 -0.207652 35 V 0.079108 -0.202500 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184619 -0.243096 43 V 0.193208 -0.210279 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211130 -0.227796 48 V 0.215964 -0.239376 49 V 0.219396 -0.240670 50 V 0.221910 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014833602D+01 Exact polarizability: 120.754 -11.410 119.321 -18.428 3.484 76.838 Approx polarizability: 95.264 -15.572 98.081 -20.917 3.371 65.966 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 --- -453.4413 -2.2185 -1.5007 -0.4752 0.2014 0.2641 Low frequencies --- 0.5899 57.3849 91.8829 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2341488 41.3905823 34.4026065 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 -- -453.4413 57.3849 91.8829 Red. masses -- 9.1960 3.7856 7.4141 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5136 0.1065 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 2 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 3 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 4 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 5 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 6 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 7 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 8 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 9 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 10 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 11 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 12 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 13 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 14 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 15 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 16 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 17 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 18 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 19 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.7814 175.7892 223.0534 Red. masses -- 6.3131 10.7337 5.6747 Frc consts -- 0.0790 0.1954 0.1663 IR Inten -- 4.2278 6.3208 16.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 2 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 3 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 4 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 5 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 6 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 7 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 8 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 9 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 10 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 13 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 14 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 15 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 16 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 19 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7616 307.3413 329.2975 Red. masses -- 4.4656 12.7271 2.6943 Frc consts -- 0.1803 0.7083 0.1721 IR Inten -- 0.1906 57.4101 7.4902 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 2 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 3 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 4 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 5 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 6 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 -0.07 0.02 -0.10 7 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 8 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 0.06 0.03 0.01 9 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.07 0.04 -0.01 10 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 0.06 0.03 -0.01 11 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 12 6 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 13 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 14 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.18 15 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.36 0.03 16 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 18 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 19 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1582 402.0476 429.1242 Red. masses -- 11.7710 2.5724 3.0364 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.0570 0.1825 7.8705 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 4 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 5 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 6 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 7 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 8 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 9 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 10 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 13 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 14 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 15 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 16 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 19 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9069 492.4380 550.1906 Red. masses -- 2.7984 3.6328 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3014 3.6332 2.4776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 3 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 4 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 5 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 6 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 7 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 8 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 9 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 10 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 12 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 13 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 14 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 15 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 16 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2492 604.6229 721.5819 Red. masses -- 1.1493 1.4052 3.4746 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5080 4.0103 4.1207 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.05 0.03 -0.03 -0.03 0.04 -0.05 2 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 0.05 -0.05 0.01 3 6 0.04 0.00 0.06 -0.02 0.06 0.00 -0.03 -0.05 -0.06 4 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 0.07 5 1 0.11 -0.02 0.07 0.03 0.05 0.01 -0.06 0.04 -0.08 6 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 0.04 0.00 0.10 7 1 0.12 0.00 0.14 -0.08 0.06 -0.08 -0.23 -0.03 -0.33 8 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 0.25 -0.17 0.26 9 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 0.18 -0.03 0.26 10 6 0.01 -0.01 0.00 0.02 -0.04 0.09 -0.16 0.05 -0.26 11 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.03 12 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 13 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 0.04 0.01 0.02 14 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 -0.21 0.10 -0.39 15 1 0.18 -0.06 0.30 0.22 -0.11 0.47 0.21 -0.08 0.41 16 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 -0.07 0.03 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7432 824.2776 840.9441 Red. masses -- 1.3365 5.2223 3.0409 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6889 0.1226 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 3 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 4 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 5 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 6 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 7 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 8 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 9 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 10 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 13 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 14 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 15 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 16 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 19 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5726 920.2209 945.9335 Red. masses -- 2.6212 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6651 4.4281 7.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 2 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 3 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 4 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 5 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 6 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 7 1 0.05 -0.01 0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 8 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 9 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 10 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 11 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 12 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 13 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 14 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 15 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 16 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 17 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 19 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0947 981.7892 988.0771 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4858 13.3709 44.1595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 -0.01 0.09 -0.01 0.07 2 6 0.01 -0.02 0.02 0.08 0.02 0.05 -0.09 0.00 -0.06 3 6 -0.09 0.07 0.07 0.09 -0.01 0.04 0.05 0.00 0.04 4 6 -0.05 -0.02 -0.01 -0.09 0.01 -0.07 -0.08 -0.01 -0.08 5 1 -0.05 -0.03 -0.03 0.09 -0.03 0.00 -0.36 0.04 -0.25 6 1 0.16 -0.15 0.19 0.39 0.10 0.36 0.35 0.03 0.31 7 1 -0.19 0.03 0.00 -0.20 0.04 -0.41 -0.20 0.01 -0.28 8 1 -0.14 0.03 -0.12 -0.35 0.21 -0.41 0.37 -0.20 0.41 9 6 0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 11 6 0.12 -0.04 -0.08 -0.04 0.01 0.01 -0.02 0.01 0.00 12 6 0.02 0.04 0.00 -0.03 -0.03 0.00 0.02 0.03 0.00 13 1 0.07 0.65 0.07 0.03 -0.20 0.06 0.03 -0.09 0.05 14 1 -0.42 -0.31 0.19 0.12 0.06 -0.01 0.10 0.03 0.04 15 1 -0.12 -0.06 0.07 0.08 0.03 -0.01 -0.12 -0.04 0.01 16 1 0.14 -0.10 -0.06 -0.08 0.06 0.15 0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 18 8 0.01 -0.02 -0.01 0.05 -0.07 -0.01 -0.02 0.03 0.00 19 8 -0.02 0.00 0.01 -0.07 0.01 0.02 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0088 1039.1539 1137.3080 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1192 115.9671 13.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.07 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 -0.10 5 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.07 0.22 0.16 6 1 0.03 0.01 0.03 0.01 0.00 0.01 0.10 -0.14 -0.06 7 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 -0.42 -0.39 0.29 8 1 0.03 0.00 0.01 -0.06 0.01 -0.03 -0.48 -0.25 0.33 9 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.02 10 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 -0.02 0.00 11 6 0.08 -0.02 0.14 0.02 -0.01 0.04 0.01 -0.02 -0.01 12 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 0.01 0.00 13 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 0.01 0.02 0.01 14 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 -0.07 -0.06 0.03 15 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 -0.04 -0.02 0.02 16 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7226 1160.5847 1182.5669 Red. masses -- 1.4846 11.2012 1.0783 Frc consts -- 1.1502 8.8893 0.8885 IR Inten -- 40.8255 201.0493 2.6765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 4 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 5 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 6 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 7 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 8 1 0.30 0.16 -0.28 0.33 0.07 0.00 -0.15 -0.14 0.11 9 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 10 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 13 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 14 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 15 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 16 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 19 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5164 1305.5590 1328.9150 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2999 15.3202 17.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 3 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 4 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 5 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 6 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 7 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 8 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 9 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 10 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 12 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 13 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 14 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 15 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 16 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2639 1371.2658 1435.2541 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4755 2.6710 5.1098 IR Inten -- 5.1359 31.9771 6.5383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 4 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 5 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 6 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 7 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 8 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 9 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 10 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 13 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 14 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 15 1 -0.31 -0.21 0.12 0.37 0.24 -0.13 0.00 0.00 0.00 16 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0085 1604.9774 1763.8562 Red. masses -- 10.2225 8.7254 9.9427 Frc consts -- 13.5517 13.2426 18.2255 IR Inten -- 258.5485 48.7740 7.7335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 4 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 5 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 6 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 7 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 8 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 9 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 10 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.26 -0.10 -0.16 11 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 13 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 14 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 15 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.07 0.09 0.05 16 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 17 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2109 2723.4210 2729.5737 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9920 37.0953 41.5819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 6 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 7 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 8 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 9 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 12 6 -0.44 0.05 0.24 0.02 0.08 0.01 0.00 0.01 0.00 13 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 14 1 -0.08 0.09 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 15 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 16 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1272 2739.2899 2750.1065 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5638 34.8891 135.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 4 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 5 1 -0.06 -0.14 0.06 0.04 0.08 -0.04 0.07 0.18 -0.07 6 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 7 1 -0.06 0.12 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 8 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 14 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2563 2780.3014 2790.1358 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4832 217.5331 151.8195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 6 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 7 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 8 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 12 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 13 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 14 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 15 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 16 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.589641915.590282101.17769 X 0.99861 0.02359 -0.04717 Y -0.02257 0.99950 0.02197 Z 0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55905 0.94213 0.85892 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.2 (Joules/Mol) 82.43289 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.92 (Kelvin) 376.62 442.20 473.79 489.41 578.46 617.41 654.51 708.51 791.60 862.18 869.92 1038.19 1127.63 1185.95 1209.93 1242.49 1323.99 1360.99 1366.97 1412.57 1421.62 1476.20 1495.11 1636.33 1649.88 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.01 2158.18 2309.20 2537.79 2544.06 3918.39 3927.24 3936.67 3941.22 3956.78 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103182D-43 -43.986398 -101.282425 Total V=0 0.273691D+17 16.437261 37.848191 Vib (Bot) 0.155984D-57 -57.806919 -133.105349 Vib (Bot) 1 0.359963D+01 0.556258 1.280831 Vib (Bot) 2 0.223695D+01 0.349655 0.805111 Vib (Bot) 3 0.139258D+01 0.143821 0.331160 Vib (Bot) 4 0.114421D+01 0.058505 0.134713 Vib (Bot) 5 0.885658D+00 -0.052734 -0.121424 Vib (Bot) 6 0.741373D+00 -0.129963 -0.299251 Vib (Bot) 7 0.616200D+00 -0.210278 -0.484184 Vib (Bot) 8 0.567654D+00 -0.245917 -0.566244 Vib (Bot) 9 0.545824D+00 -0.262947 -0.605459 Vib (Bot) 10 0.442656D+00 -0.353933 -0.814962 Vib (Bot) 11 0.406311D+00 -0.391142 -0.900637 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.335987D+00 -0.473677 -1.090682 Vib (Bot) 14 0.285181D+00 -0.544880 -1.254632 Vib (Bot) 15 0.249370D+00 -0.603155 -1.388816 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403284 Vib (V=0) 0.413752D+03 2.616740 6.025267 Vib (V=0) 1 0.413419D+01 0.616390 1.419291 Vib (V=0) 2 0.279214D+01 0.445938 1.026810 Vib (V=0) 3 0.197962D+01 0.296583 0.682907 Vib (V=0) 4 0.174868D+01 0.242711 0.558864 Vib (V=0) 5 0.151705D+01 0.181000 0.416768 Vib (V=0) 6 0.139422D+01 0.144332 0.332337 Vib (V=0) 7 0.129354D+01 0.111779 0.257381 Vib (V=0) 8 0.125646D+01 0.099148 0.228298 Vib (V=0) 9 0.124022D+01 0.093498 0.215288 Vib (V=0) 10 0.116779D+01 0.067365 0.155114 Vib (V=0) 11 0.114427D+01 0.058530 0.134770 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772692D+06 5.888006 13.557636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005149 0.000009423 0.000003666 2 6 0.000015449 -0.000001891 -0.000001519 3 6 -0.000018100 0.000035653 -0.000004334 4 6 -0.000003504 -0.000048783 0.000025391 5 1 -0.000004151 -0.000000641 -0.000002319 6 1 -0.000001222 -0.000001553 0.000000292 7 1 0.000005385 0.000007555 0.000011083 8 1 -0.000005218 0.000007849 -0.000002211 9 6 0.000013068 0.000002389 -0.000012148 10 6 -0.000013186 -0.000005550 0.000012233 11 6 -0.000001531 -0.000001952 -0.000000755 12 6 -0.000000480 0.000000855 -0.000002713 13 1 0.000000249 0.000000108 -0.000000375 14 1 -0.000000133 0.000000457 0.000000004 15 1 0.000000050 -0.000000033 -0.000000178 16 1 0.000000017 -0.000000069 -0.000000255 17 16 0.000001336 0.000016911 -0.000051820 18 8 0.000000801 -0.000021150 0.000004936 19 8 0.000006021 0.000000424 0.000021021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051820 RMS 0.000013229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045558 RMS 0.000012535 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 --- -0.06417 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06070 0.07778 0.07986 0.08517 0.08589 Eigenvalues --- 0.09254 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18473 0.22916 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28708 0.36839 0.37732 0.39065 0.45015 Eigenvalues --- 0.49936 0.53992 0.61816 0.75673 0.76880 Eigenvalues --- 0.83765 Eigenvectors required to have negative eigenvalues: R6 R18 D22 D24 D23 1 0.77747 -0.21970 0.18902 -0.18255 0.16067 R2 R7 D2 R1 D11 1 0.15874 -0.15184 -0.14974 -0.14616 0.14250 Angle between quadratic step and forces= 57.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022901 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R2 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R5 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R6 3.67325 0.00001 0.00000 -0.00020 -0.00020 3.67305 R7 2.62292 0.00004 0.00000 0.00008 0.00008 2.62300 R8 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R9 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78067 0.00000 0.00000 0.00006 0.00006 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.06051 0.00002 0.00000 0.00002 0.00002 2.06052 A2 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A3 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A4 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A5 2.08772 -0.00001 0.00000 -0.00002 -0.00002 2.08770 A6 1.70024 0.00004 0.00000 0.00001 0.00001 1.70025 A7 2.04568 0.00001 0.00000 0.00001 0.00001 2.04569 A8 1.66710 -0.00002 0.00000 -0.00019 -0.00019 1.66690 A9 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A10 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A11 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09838 A12 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A13 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A14 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A15 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A16 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A17 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A18 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A19 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A20 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A21 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 -0.00004 -0.00004 2.24486 A29 2.08077 0.00002 0.00000 0.00000 0.00000 2.08077 D1 -2.91558 0.00000 0.00000 0.00005 0.00005 -2.91553 D2 0.51192 0.00000 0.00000 -0.00003 -0.00003 0.51189 D3 -1.15134 -0.00001 0.00000 -0.00017 -0.00017 -1.15151 D4 0.06805 0.00000 0.00000 -0.00007 -0.00007 0.06798 D5 -2.78763 0.00000 0.00000 -0.00014 -0.00014 -2.78777 D6 1.83229 0.00000 0.00000 -0.00029 -0.00029 1.83201 D7 -0.00408 0.00001 0.00000 0.00002 0.00002 -0.00406 D8 3.00298 0.00001 0.00000 -0.00002 -0.00002 3.00296 D9 -2.98933 0.00000 0.00000 0.00013 0.00013 -2.98920 D10 0.01773 0.00000 0.00000 0.00009 0.00009 0.01782 D11 -0.53465 0.00000 0.00000 -0.00004 -0.00004 -0.53469 D12 2.58961 0.00000 0.00000 0.00005 0.00005 2.58967 D13 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D14 -0.27732 0.00000 0.00000 -0.00002 -0.00002 -0.27734 D15 1.19428 0.00003 0.00000 0.00004 0.00004 1.19433 D16 -1.96463 0.00003 0.00000 0.00013 0.00013 -1.96450 D17 0.89753 0.00003 0.00000 0.00061 0.00061 0.89814 D18 3.03588 0.00002 0.00000 0.00060 0.00060 3.03648 D19 -1.19745 0.00004 0.00000 0.00061 0.00061 -1.19683 D20 3.04712 0.00001 0.00000 0.00014 0.00014 3.04726 D21 0.04152 0.00001 0.00000 0.00018 0.00018 0.04170 D22 -0.46928 0.00000 0.00000 0.00004 0.00004 -0.46924 D23 2.80831 0.00000 0.00000 0.00008 0.00008 2.80839 D24 0.41285 -0.00001 0.00000 -0.00010 -0.00010 0.41275 D25 -2.72373 0.00000 0.00000 -0.00016 -0.00016 -2.72388 D26 -3.09120 -0.00001 0.00000 -0.00020 -0.00020 -3.09140 D27 0.05541 0.00000 0.00000 -0.00026 -0.00026 0.05515 D28 0.07299 0.00001 0.00000 0.00009 0.00009 0.07309 D29 -3.05061 0.00001 0.00000 0.00000 0.00000 -3.05061 D30 -3.07372 0.00000 0.00000 0.00015 0.00015 -3.07357 D31 0.08586 0.00000 0.00000 0.00005 0.00005 0.08592 D32 3.13567 0.00000 0.00000 0.00004 0.00004 3.13571 D33 0.00736 0.00000 0.00000 0.00005 0.00005 0.00740 D34 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D35 -3.12881 0.00000 0.00000 -0.00001 -0.00001 -3.12882 D36 0.02715 0.00000 0.00000 -0.00006 -0.00006 0.02709 D37 -3.11135 0.00000 0.00000 -0.00004 -0.00004 -3.11138 D38 -3.13335 0.00000 0.00000 0.00004 0.00004 -3.13331 D39 0.01134 0.00000 0.00000 0.00006 0.00006 0.01140 D40 -1.85609 0.00005 0.00000 0.00022 0.00022 -1.85587 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.188432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4885 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.388 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,6) 1.092 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3399 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0584 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1524 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1641 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.2113 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6178 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4163 -DE/DX = 0.0 ! ! A7 A(8,2,10) 117.2087 -DE/DX = 0.0 ! ! A8 A(8,2,18) 95.5177 -DE/DX = 0.0 ! ! A9 A(10,2,18) 90.9055 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9034 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.2286 -DE/DX = 0.0 ! ! A12 A(7,3,9) 116.4877 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.8055 -DE/DX = 0.0 ! ! A14 A(1,4,6) 119.3358 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.4035 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.2068 -DE/DX = 0.0 ! ! A17 A(3,9,11) 121.4609 -DE/DX = 0.0 ! ! A18 A(10,9,11) 123.3316 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2982 -DE/DX = 0.0 ! ! A20 A(2,10,12) 120.6526 -DE/DX = 0.0 ! ! A21 A(9,10,12) 124.0412 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.6744 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.4103 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.9115 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.4456 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.517 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6232 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -167.0504 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 29.331 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -65.9667 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 3.899 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -159.7196 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 104.9827 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.2336 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 172.0579 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -171.2758 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 1.0157 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -30.6334 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 148.374 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) 165.1035 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) -15.8891 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 68.4274 -DE/DX = 0.0 ! ! D16 D(18,2,10,12) -112.5653 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 51.4244 -DE/DX = 0.0 ! ! D18 D(8,2,18,17) 173.9431 -DE/DX = 0.0 ! ! D19 D(10,2,18,17) -68.6087 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) 174.5871 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 2.3791 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -26.8877 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 160.9042 -DE/DX = 0.0 ! ! D24 D(4,3,9,10) 23.6547 -DE/DX = 0.0 ! ! D25 D(4,3,9,11) -156.0581 -DE/DX = 0.0 ! ! D26 D(7,3,9,10) -177.1126 -DE/DX = 0.0 ! ! D27 D(7,3,9,11) 3.1746 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) 4.1823 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) -174.7872 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) -176.1109 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) 4.9196 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) 179.6604 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) 0.4215 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) -0.0287 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) -179.2675 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) 1.5555 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) -178.2671 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) -179.5276 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) 0.6498 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 10.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 18:31:37 2017.