Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 1.69329 2.08018 0.11567 C 1.0672 0.91618 0.34707 C 1.55034 -0.38761 -0.18336 C 2.72603 -0.55826 -0.80182 H 2.59444 2.16894 -0.47113 C -0.16238 0.84833 1.15917 C 0.6348 -1.54269 0.04356 H 3.43728 0.24022 -0.96194 C -0.13979 -1.57338 1.20186 C -0.5499 -0.34333 1.7546 H -0.53868 -2.5069 1.58378 H -1.26687 -0.33972 2.57836 H 1.35274 3.02567 0.50893 H 3.06381 -1.50943 -1.18814 O -2.75938 0.49823 -0.36594 S -1.40578 0.36462 -0.79975 O -0.65744 -0.85973 -1.14257 H 0.82797 -2.45263 -0.52902 H -0.56118 1.79549 1.52268 Add virtual bond connecting atoms O17 and C7 Dist= 3.56D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3418 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.079 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0792 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4751 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3393 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4913 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3874 calculate D2E/DX2 analytically ! ! R11 R(6,19) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3938 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.8823 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4095 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0921 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4277 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4753 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.6991 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 123.3634 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 112.9335 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1651 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.5859 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 115.2489 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1389 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 115.153 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.696 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.4852 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.4728 calculate D2E/DX2 analytically ! ! A12 A(8,4,14) 113.0414 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 120.5714 calculate D2E/DX2 analytically ! ! A14 A(2,6,19) 116.6518 calculate D2E/DX2 analytically ! ! A15 A(10,6,19) 120.0674 calculate D2E/DX2 analytically ! ! A16 A(3,7,9) 118.9931 calculate D2E/DX2 analytically ! ! A17 A(3,7,17) 92.5538 calculate D2E/DX2 analytically ! ! A18 A(3,7,18) 117.1873 calculate D2E/DX2 analytically ! ! A19 A(9,7,17) 98.6349 calculate D2E/DX2 analytically ! ! A20 A(9,7,18) 121.0356 calculate D2E/DX2 analytically ! ! A21 A(17,7,18) 95.3557 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 117.9292 calculate D2E/DX2 analytically ! ! A23 A(7,9,11) 121.0622 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 120.3982 calculate D2E/DX2 analytically ! ! A25 A(6,10,9) 120.0005 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 120.2834 calculate D2E/DX2 analytically ! ! A27 A(9,10,12) 119.3206 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 128.9902 calculate D2E/DX2 analytically ! ! A29 A(7,17,16) 120.192 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0111 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 179.8899 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.2056 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,6) 0.6732 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 8.2389 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -173.0204 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -171.647 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 7.0937 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,10) -158.6419 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,19) 2.7215 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,10) 21.2459 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,19) -177.3907 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,8) 0.6752 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -179.6313 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,8) -177.9992 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,14) 1.6943 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,9) -33.0845 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,17) 68.2499 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,18) 165.6008 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,9) 145.7034 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,17) -112.9622 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,18) -15.6113 calculate D2E/DX2 analytically ! ! D23 D(2,6,10,9) -25.5745 calculate D2E/DX2 analytically ! ! D24 D(2,6,10,12) 161.693 calculate D2E/DX2 analytically ! ! D25 D(19,6,10,9) 173.6955 calculate D2E/DX2 analytically ! ! D26 D(19,6,10,12) 0.963 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,10) 30.675 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,11) -158.2488 calculate D2E/DX2 analytically ! ! D29 D(17,7,9,10) -67.1228 calculate D2E/DX2 analytically ! ! D30 D(17,7,9,11) 103.9534 calculate D2E/DX2 analytically ! ! D31 D(18,7,9,10) -168.7508 calculate D2E/DX2 analytically ! ! D32 D(18,7,9,11) 2.3255 calculate D2E/DX2 analytically ! ! D33 D(3,7,17,16) -68.3595 calculate D2E/DX2 analytically ! ! D34 D(9,7,17,16) 51.4767 calculate D2E/DX2 analytically ! ! D35 D(18,7,17,16) 174.0246 calculate D2E/DX2 analytically ! ! D36 D(7,9,10,6) -1.0921 calculate D2E/DX2 analytically ! ! D37 D(7,9,10,12) 171.7104 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,6) -172.2302 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,12) 0.5723 calculate D2E/DX2 analytically ! ! D40 D(15,16,17,7) -105.2716 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.693290 2.080180 0.115668 2 6 0 1.067197 0.916175 0.347071 3 6 0 1.550344 -0.387607 -0.183357 4 6 0 2.726028 -0.558258 -0.801817 5 1 0 2.594435 2.168936 -0.471127 6 6 0 -0.162378 0.848330 1.159173 7 6 0 0.634803 -1.542691 0.043562 8 1 0 3.437283 0.240220 -0.961944 9 6 0 -0.139788 -1.573382 1.201860 10 6 0 -0.549895 -0.343327 1.754600 11 1 0 -0.538676 -2.506898 1.583779 12 1 0 -1.266874 -0.339723 2.578360 13 1 0 1.352741 3.025667 0.508930 14 1 0 3.063814 -1.509431 -1.188137 15 8 0 -2.759384 0.498226 -0.365942 16 16 0 -1.405782 0.364619 -0.799749 17 8 0 -0.657443 -0.859734 -1.142570 18 1 0 0.827973 -2.452625 -0.529017 19 1 0 -0.561179 1.795486 1.522675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341808 0.000000 3 C 2.489944 1.488164 0.000000 4 C 2.978201 2.499123 1.339346 0.000000 5 H 1.079013 2.138063 2.776482 2.750320 0.000000 6 C 2.459646 1.475116 2.502667 3.763889 3.464375 7 C 3.775022 2.514976 1.491284 2.461097 4.228621 8 H 2.754671 2.790653 2.135627 1.081245 2.161305 9 C 4.229480 2.895751 2.486249 3.641167 4.927454 10 C 3.686647 2.486457 2.858084 4.160906 4.599145 11 H 5.308324 3.978153 3.460949 4.488492 5.991865 12 H 4.547895 3.464653 3.945389 5.236088 5.522902 13 H 1.079154 2.134875 3.488373 4.055674 1.798973 14 H 4.057530 3.496700 2.135103 1.080774 3.776878 15 O 4.749824 3.914817 4.403611 5.603204 5.609431 16 S 3.658604 2.781193 3.111987 4.233623 4.400601 17 O 3.968904 2.889164 2.453022 3.413924 4.494262 18 H 4.659476 3.489065 2.214859 2.695489 4.947986 19 H 2.672705 2.192451 3.483528 4.663593 3.751348 6 7 8 9 10 6 C 0.000000 7 C 2.756278 0.000000 8 H 4.222143 3.470405 0.000000 9 C 2.422194 1.393767 4.557043 0.000000 10 C 1.387353 2.402006 4.859807 1.409519 0.000000 11 H 3.402858 2.163103 5.462199 1.084632 2.170333 12 H 2.155336 3.389500 5.916010 2.164946 1.092086 13 H 2.731153 4.647784 3.777235 4.884572 4.064706 14 H 4.634352 2.723653 1.803308 3.997404 4.803998 15 O 3.031994 3.981651 6.230607 3.689424 3.175965 16 S 2.370107 2.917703 4.847377 3.060233 2.785396 17 O 2.908710 1.882349 4.243737 2.504718 2.944798 18 H 3.837588 1.092310 3.774565 2.169231 3.400377 19 H 1.090083 3.842079 4.957810 3.410244 2.151380 11 12 13 14 15 11 H 0.000000 12 H 2.493213 0.000000 13 H 5.944917 4.740335 0.000000 14 H 4.653643 5.857438 5.135652 0.000000 15 O 4.214704 3.405680 4.905398 6.214204 0.000000 16 S 3.831278 3.453551 4.050095 4.862119 1.427683 17 O 3.187512 3.806197 4.675963 3.777822 2.620184 18 H 2.516860 4.302154 5.600393 2.514565 4.647929 19 H 4.302877 2.484269 2.490806 5.604601 3.175195 16 17 18 19 16 S 0.000000 17 O 1.475323 0.000000 18 H 3.605526 2.262788 0.000000 19 H 2.855589 3.763375 4.917889 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 1.693290 2.080180 0.115668 2 6 0 1.067197 0.916175 0.347071 3 6 0 1.550344 -0.387607 -0.183357 4 6 0 2.726028 -0.558258 -0.801817 5 1 0 2.594435 2.168936 -0.471127 6 6 0 -0.162378 0.848330 1.159173 7 6 0 0.634803 -1.542691 0.043562 8 1 0 3.437283 0.240220 -0.961944 9 6 0 -0.139788 -1.573382 1.201860 10 6 0 -0.549895 -0.343327 1.754600 11 1 0 -0.538676 -2.506898 1.583779 12 1 0 -1.266874 -0.339723 2.578360 13 1 0 1.352742 3.025667 0.508930 14 1 0 3.063814 -1.509431 -1.188137 15 8 0 -2.759384 0.498227 -0.365942 16 16 0 -1.405782 0.364619 -0.799749 17 8 0 -0.657443 -0.859734 -1.142570 18 1 0 0.827973 -2.452625 -0.529017 19 1 0 -0.561179 1.795486 1.522675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5524961 0.9397445 0.8594052 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.199855091707 3.930970173576 0.218580863813 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.199855091707 3.930970173576 0.218580863813 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.199855091707 3.930970173576 0.218580863813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.199855091707 3.930970173576 0.218580863813 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.016710440619 1.731319693109 0.655869160141 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.016710440619 1.731319693109 0.655869160141 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.016710440619 1.731319693109 0.655869160141 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.016710440619 1.731319693109 0.655869160141 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.929725563461 -0.732471368061 -0.346494493073 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.929725563461 -0.732471368061 -0.346494493073 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.929725563461 -0.732471368061 -0.346494493073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.929725563461 -0.732471368061 -0.346494493073 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.151446291349 -1.054955373220 -1.515214517218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.151446291349 -1.054955373220 -1.515214517218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.151446291349 -1.054955373220 -1.515214517218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.151446291349 -1.054955373220 -1.515214517218 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.902772374213 4.098694437300 -0.890300982334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.902772374213 4.098694437300 -0.890300982334 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 4.902772374213 4.098694437300 -0.890300982334 0.1100000000D+01 0.1000000000D+01 Atom C6 Shell 20 S 6 bf 66 - 66 -0.306849589470 1.603111590562 2.190519532110 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 21 SP 3 bf 67 - 70 -0.306849589470 1.603111590562 2.190519532110 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 22 SP 1 bf 71 - 74 -0.306849589470 1.603111590562 2.190519532110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 23 D 1 bf 75 - 80 -0.306849589470 1.603111590562 2.190519532110 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 24 S 6 bf 81 - 81 1.199603465324 -2.915263515317 0.082320271275 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 25 SP 3 bf 82 - 85 1.199603465324 -2.915263515317 0.082320271275 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 26 SP 1 bf 86 - 89 1.199603465324 -2.915263515317 0.082320271275 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 27 D 1 bf 90 - 95 1.199603465324 -2.915263515317 0.082320271275 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 6.495523690282 0.453949157656 -1.817810693698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 6.495523690282 0.453949157656 -1.817810693698 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 6.495523690282 0.453949157656 -1.817810693698 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 31 S 6 bf 101 - 101 -0.264161398833 -2.973260868902 2.271186271544 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 32 SP 3 bf 102 - 105 -0.264161398833 -2.973260868902 2.271186271544 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 33 SP 1 bf 106 - 109 -0.264161398833 -2.973260868902 2.271186271544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 34 D 1 bf 110 - 115 -0.264161398833 -2.973260868902 2.271186271544 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 35 S 6 bf 116 - 116 -1.039150946930 -0.648793668128 3.315713494235 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 36 SP 3 bf 117 - 120 -1.039150946930 -0.648793668128 3.315713494235 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 37 SP 1 bf 121 - 124 -1.039150946930 -0.648793668128 3.315713494235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 38 D 1 bf 125 - 130 -1.039150946930 -0.648793668128 3.315713494235 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 131 - 131 -1.017950755114 -4.737350330530 2.992908586490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 132 - 132 -1.017950755114 -4.737350330530 2.992908586490 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 41 P 1 bf 133 - 135 -1.017950755114 -4.737350330530 2.992908586490 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 136 - 136 -2.394044898885 -0.641982881179 4.872394293461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 43 S 1 bf 137 - 137 -2.394044898885 -0.641982881179 4.872394293461 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 44 P 1 bf 138 - 140 -2.394044898885 -0.641982881179 4.872394293461 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 45 S 3 bf 141 - 141 2.556311029038 5.717681767408 0.961738342284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 46 S 1 bf 142 - 142 2.556311029038 5.717681767408 0.961738342284 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 47 P 1 bf 143 - 145 2.556311029038 5.717681767408 0.961738342284 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 48 S 3 bf 146 - 146 5.789769039016 -2.852411949020 -2.245253516874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 49 S 1 bf 147 - 147 5.789769039016 -2.852411949020 -2.245253516874 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 50 P 1 bf 148 - 150 5.789769039016 -2.852411949020 -2.245253516874 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 51 S 6 bf 151 - 151 -5.214479799411 0.941511687551 -0.691530139046 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 52 SP 3 bf 152 - 155 -5.214479799411 0.941511687551 -0.691530139046 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 53 SP 1 bf 156 - 159 -5.214479799411 0.941511687551 -0.691530139046 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 54 D 1 bf 160 - 165 -5.214479799411 0.941511687551 -0.691530139046 0.8000000000D+00 0.1000000000D+01 Atom S16 Shell 55 S 6 bf 166 - 166 -2.656542766357 0.689030644163 -1.511306563575 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S16 Shell 56 SP 6 bf 167 - 170 -2.656542766357 0.689030644163 -1.511306563575 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S16 Shell 57 SP 3 bf 171 - 174 -2.656542766357 0.689030644163 -1.511306563575 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S16 Shell 58 SP 1 bf 175 - 178 -2.656542766357 0.689030644163 -1.511306563575 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S16 Shell 59 D 1 bf 179 - 184 -2.656542766357 0.689030644163 -1.511306563575 0.6500000000D+00 0.1000000000D+01 Atom O17 Shell 60 S 6 bf 185 - 185 -1.242387367180 -1.624661439138 -2.159144366177 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 61 SP 3 bf 186 - 189 -1.242387367180 -1.624661439138 -2.159144366177 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 62 SP 1 bf 190 - 193 -1.242387367180 -1.624661439138 -2.159144366177 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 63 D 1 bf 194 - 199 -1.242387367180 -1.624661439138 -2.159144366177 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 64 S 3 bf 200 - 200 1.564641590865 -4.634789631965 -0.999697228167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 65 S 1 bf 201 - 201 1.564641590865 -4.634789631965 -0.999697228167 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 66 P 1 bf 202 - 204 1.564641590865 -4.634789631965 -0.999697228167 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 67 S 3 bf 205 - 205 -1.060473978334 3.392977154695 2.877438760866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 68 S 1 bf 206 - 206 -1.060473978334 3.392977154695 2.877438760866 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 69 P 1 bf 207 - 209 -1.060473978334 3.392977154695 2.877438760866 0.1100000000D+01 0.1000000000D+01 There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 724.2766849027 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 6.10D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.150459443 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 209 NOA= 44 NOB= 44 NVA= 165 NVB= 165 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. Keep R1 ints in memory in canonical form, NReq=245440640. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.21D-14 1.67D-09 XBig12= 1.43D-01 1.43D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.21D-14 1.67D-09 XBig12= 4.21D-02 6.76D-02. 54 vectors produced by pass 2 Test12= 1.21D-14 1.67D-09 XBig12= 4.20D-04 4.45D-03. 54 vectors produced by pass 3 Test12= 1.21D-14 1.67D-09 XBig12= 1.40D-06 1.41D-04. 54 vectors produced by pass 4 Test12= 1.21D-14 1.67D-09 XBig12= 2.19D-09 4.85D-06. 51 vectors produced by pass 5 Test12= 1.21D-14 1.67D-09 XBig12= 2.65D-12 1.87D-07. 13 vectors produced by pass 6 Test12= 1.21D-14 1.67D-09 XBig12= 2.78D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 334 with 60 vectors. 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) (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) (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) (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) (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) (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) (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 -- -89.01942 -19.17929 -19.14497 -10.24797 -10.21968 Alpha occ. eigenvalues -- -10.21952 -10.21708 -10.21541 -10.20015 -10.19769 Alpha occ. eigenvalues -- -10.19140 -8.06056 -6.02537 -6.02248 -6.01891 Alpha occ. eigenvalues -- -1.10372 -1.02344 -0.87668 -0.79907 -0.78965 Alpha occ. eigenvalues -- -0.71491 -0.66942 -0.61818 -0.60162 -0.57248 Alpha occ. eigenvalues -- -0.52220 -0.49705 -0.49129 -0.48190 -0.45632 Alpha occ. eigenvalues -- -0.45461 -0.43862 -0.43432 -0.41452 -0.40069 Alpha occ. eigenvalues -- -0.37152 -0.36861 -0.35501 -0.34303 -0.33074 Alpha occ. eigenvalues -- -0.29916 -0.26994 -0.25512 -0.20598 Alpha virt. eigenvalues -- -0.06976 -0.05037 -0.00257 0.03190 0.08367 Alpha virt. eigenvalues -- 0.08616 0.10650 0.10797 0.12713 0.14310 Alpha virt. eigenvalues -- 0.15918 0.16381 0.16542 0.18619 0.20475 Alpha virt. eigenvalues -- 0.23676 0.26329 0.27866 0.29947 0.32623 Alpha virt. eigenvalues -- 0.33075 0.35922 0.38760 0.40873 0.44297 Alpha virt. eigenvalues -- 0.45979 0.46488 0.47557 0.49409 0.50893 Alpha virt. eigenvalues -- 0.53306 0.55634 0.55888 0.56742 0.59473 Alpha virt. eigenvalues -- 0.60487 0.62926 0.63513 0.65023 0.66534 Alpha virt. eigenvalues -- 0.67498 0.68040 0.71003 0.74722 0.77210 Alpha virt. eigenvalues -- 0.78395 0.79153 0.79421 0.80537 0.81854 Alpha virt. eigenvalues -- 0.83154 0.83627 0.87037 0.87985 0.88545 Alpha virt. eigenvalues -- 0.90217 0.92944 0.93736 0.94523 0.96992 Alpha virt. eigenvalues -- 0.98884 1.00682 1.04111 1.07322 1.09211 Alpha virt. eigenvalues -- 1.09878 1.12045 1.13826 1.15982 1.16686 Alpha virt. eigenvalues -- 1.18223 1.19678 1.25355 1.27037 1.29104 Alpha virt. eigenvalues -- 1.31623 1.33940 1.38223 1.39917 1.42683 Alpha virt. eigenvalues -- 1.44090 1.46912 1.49435 1.52946 1.56362 Alpha virt. eigenvalues -- 1.58600 1.63031 1.69510 1.72928 1.75515 Alpha virt. eigenvalues -- 1.78094 1.79220 1.80452 1.81612 1.83739 Alpha virt. eigenvalues -- 1.86302 1.89080 1.91131 1.91539 1.95459 Alpha 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-0.040137 0.000003 0.378180 -0.037714 0.597000 -0.005892 12 H 0.004250 0.000000 -0.037109 0.376603 -0.005892 0.586030 13 H -0.000184 -0.000118 0.000007 0.000225 0.000000 -0.000010 14 H -0.009119 -0.045271 0.000246 0.000018 -0.000016 0.000000 15 O 0.000059 0.000000 0.000235 0.002060 -0.000026 0.000361 16 S -0.000278 -0.000107 -0.022605 -0.026934 0.000149 0.000178 17 O -0.001013 -0.000041 -0.038110 -0.014169 0.000857 0.000026 18 H 0.379682 0.000019 -0.038002 0.005132 -0.005765 -0.000155 19 H 0.000136 -0.000008 0.005120 -0.036524 -0.000155 -0.006071 13 14 15 16 17 18 1 C 0.366368 0.000192 0.000081 -0.002146 -0.000101 -0.000118 2 C -0.016534 0.004654 0.001409 -0.034170 0.004067 0.004049 3 C 0.004965 -0.016492 0.000111 -0.013260 -0.038328 -0.039261 4 C 0.000185 0.365745 0.000000 -0.000292 -0.001417 -0.006664 5 H -0.046199 -0.000107 0.000000 -0.000218 -0.000003 -0.000008 6 C -0.009591 -0.000202 -0.022793 0.057584 -0.001870 0.000412 7 C -0.000184 -0.009119 0.000059 -0.000278 -0.001013 0.379682 8 H -0.000118 -0.045271 0.000000 -0.000107 -0.000041 0.000019 9 C 0.000007 0.000246 0.000235 -0.022605 -0.038110 -0.038002 10 C 0.000225 0.000018 0.002060 -0.026934 -0.014169 0.005132 11 H 0.000000 -0.000016 -0.000026 0.000149 0.000857 -0.005765 12 H -0.000010 0.000000 0.000361 0.000178 0.000026 -0.000155 13 H 0.589628 0.000001 -0.000001 0.000320 -0.000004 0.000002 14 H 0.000001 0.587517 0.000000 0.000012 0.000096 0.005162 15 O -0.000001 0.000000 8.266529 0.238000 -0.013690 -0.000007 16 S 0.000320 0.000012 0.238000 14.984091 0.060693 -0.000241 17 O -0.000004 0.000096 -0.013690 0.060693 8.531741 -0.008754 18 H 0.000002 0.005162 -0.000007 -0.000241 -0.008754 0.580883 19 H 0.005512 0.000002 0.000006 -0.007097 0.000407 0.000012 19 1 C -0.008313 2 C -0.035992 3 C 0.004593 4 C -0.000106 5 H 0.000020 6 C 0.380115 7 C 0.000136 8 H -0.000008 9 C 0.005120 10 C -0.036524 11 H -0.000155 12 H -0.006071 13 H 0.005512 14 H 0.000002 15 O 0.000006 16 S -0.007097 17 O 0.000407 18 H 0.000012 19 H 0.584431 Mulliken charges: 1 1 C -0.306553 2 C 0.176080 3 C 0.214589 4 C -0.303648 5 H 0.104083 6 C -0.296633 7 C -0.091805 8 H 0.108488 9 C -0.051656 10 C -0.038747 11 H 0.105458 12 H 0.116226 13 H 0.105427 14 H 0.107563 15 O -0.472336 16 S 0.766319 17 O -0.480388 18 H 0.123621 19 H 0.113911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.097043 2 C 0.176080 3 C 0.214589 4 C -0.087597 6 C -0.182722 7 C 0.031816 9 C 0.053802 10 C 0.077479 15 O -0.472336 16 S 0.766319 17 O -0.480388 APT charges: 1 1 C -0.429229 2 C -0.656816 3 C -0.660477 4 C -0.398054 5 H 0.549783 6 C -0.607041 7 C -0.536178 8 H 0.552331 9 C -0.483582 10 C -0.492059 11 H 0.596948 12 H 0.588617 13 H 0.528696 14 H 0.580575 15 O 0.025891 16 S 0.079215 17 O -0.276211 18 H 0.537090 19 H 0.500501 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.649251 2 C -0.656816 3 C -0.660477 4 C 0.734852 6 C -0.106540 7 C 0.000912 9 C 0.113366 10 C 0.096558 15 O 0.025891 16 S 0.079215 17 O -0.276211 Electronic spatial extent (au): = 1591.6897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9673 Y= -0.4390 Z= 1.2168 Tot= 3.2370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4328 YY= -63.4768 ZZ= -69.2218 XY= 0.9654 XZ= -5.3768 YZ= 0.2446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0557 YY= 5.9003 ZZ= 0.1554 XY= 0.9654 XZ= -5.3768 YZ= 0.2446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4471 YYY= -3.8068 ZZZ= -3.7488 XYY= -0.1216 XXY= -3.5826 XXZ= -9.6146 XZZ= -14.6248 YZZ= -0.1757 YYZ= 0.5521 XYZ= 2.4298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1119.8339 YYYY= -538.2828 ZZZZ= -423.5823 XXXY= 16.5535 XXXZ= -28.1600 YYYX= -3.1152 YYYZ= 10.7557 ZZZX= -3.4387 ZZZY= -0.7262 XXYY= -266.0284 XXZZ= -239.6969 YYZZ= -166.8990 XXYZ= 2.0892 YYXZ= -11.0310 ZZXY= -3.2702 N-N= 7.242766849027D+02 E-N=-3.465453644493D+03 KE= 8.529816847796D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.019416 120.980357 2 O -19.179285 29.025308 3 O -19.144968 29.027150 4 O -10.247966 15.890150 5 O -10.219684 15.881228 6 O -10.219518 15.884096 7 O -10.217081 15.882850 8 O -10.215411 15.882488 9 O -10.200145 15.880738 10 O -10.197688 15.879308 11 O -10.191404 15.879215 12 O -8.060565 18.513436 13 O -6.025368 17.490129 14 O -6.022483 17.519800 15 O -6.018910 17.524221 16 O -1.103723 2.745419 17 O -1.023444 2.910168 18 O -0.876676 1.519126 19 O -0.799069 1.580755 20 O -0.789651 1.600651 21 O -0.714913 1.649827 22 O -0.669415 1.476021 23 O -0.618182 1.998686 24 O -0.601619 2.035037 25 O -0.572479 1.655380 26 O -0.522202 1.102316 27 O -0.497053 1.417124 28 O -0.491288 1.443083 29 O -0.481901 1.493738 30 O -0.456318 2.066151 31 O -0.454613 2.034832 32 O -0.438623 1.276681 33 O -0.434319 1.639511 34 O -0.414523 1.183422 35 O -0.400690 1.336567 36 O -0.371521 1.754962 37 O -0.368615 1.473363 38 O -0.355008 1.532364 39 O -0.343025 1.625032 40 O -0.330736 2.014426 41 O -0.299156 1.526709 42 O -0.269941 1.579248 43 O -0.255123 2.166180 44 O -0.205979 1.513590 45 V -0.069757 1.478580 46 V -0.050375 2.438684 47 V -0.002569 1.531159 48 V 0.031898 1.805993 49 V 0.083671 2.169387 50 V 0.086159 1.242504 51 V 0.106496 1.051131 52 V 0.107971 1.132228 53 V 0.127135 1.524861 54 V 0.143095 1.320989 55 V 0.159178 1.504948 56 V 0.163805 1.150870 57 V 0.165418 1.249067 58 V 0.186188 1.373486 59 V 0.204746 1.267607 60 V 0.236763 1.852794 61 V 0.263294 1.638346 62 V 0.278659 1.435355 63 V 0.299472 2.084943 64 V 0.326228 1.539570 65 V 0.330753 1.550101 66 V 0.359219 2.279214 67 V 0.387601 1.850473 68 V 0.408732 1.757569 69 V 0.442966 2.334111 70 V 0.459792 2.531416 71 V 0.464884 2.270180 72 V 0.475570 1.953319 73 V 0.494090 1.898442 74 V 0.508930 2.035773 75 V 0.533064 1.996926 76 V 0.556339 2.166338 77 V 0.558880 2.230792 78 V 0.567420 2.218573 79 V 0.594730 2.210967 80 V 0.604869 2.224119 81 V 0.629257 2.393778 82 V 0.635135 2.432250 83 V 0.650233 2.196842 84 V 0.665336 2.383674 85 V 0.674981 2.228272 86 V 0.680397 2.477210 87 V 0.710029 2.525763 88 V 0.747223 2.577104 89 V 0.772098 2.478886 90 V 0.783951 2.540783 91 V 0.791529 2.510968 92 V 0.794206 2.557158 93 V 0.805375 2.612035 94 V 0.818541 2.596571 95 V 0.831543 2.547773 96 V 0.836275 2.449384 97 V 0.870372 2.370592 98 V 0.879849 2.715088 99 V 0.885449 2.535411 100 V 0.902169 2.487151 101 V 0.929445 2.573275 102 V 0.937359 2.417962 103 V 0.945230 2.565122 104 V 0.969920 2.565808 105 V 0.988843 2.843845 106 V 1.006816 2.671497 107 V 1.041105 2.913489 108 V 1.073221 3.167322 109 V 1.092111 2.901278 110 V 1.098782 2.915373 111 V 1.120450 2.935078 112 V 1.138262 2.636724 113 V 1.159817 2.699865 114 V 1.166857 2.847855 115 V 1.182234 2.905315 116 V 1.196784 2.591088 117 V 1.253553 2.734612 118 V 1.270369 2.694846 119 V 1.291039 2.540374 120 V 1.316229 2.492651 121 V 1.339396 2.563751 122 V 1.382230 2.645073 123 V 1.399173 2.745066 124 V 1.426830 2.643747 125 V 1.440900 2.526436 126 V 1.469117 2.556146 127 V 1.494351 2.742711 128 V 1.529463 2.775076 129 V 1.563619 3.007339 130 V 1.586003 2.843048 131 V 1.630314 2.826526 132 V 1.695103 3.046607 133 V 1.729276 3.028170 134 V 1.755153 2.984219 135 V 1.780937 2.954998 136 V 1.792198 2.918028 137 V 1.804524 2.941133 138 V 1.816119 2.980360 139 V 1.837387 3.112641 140 V 1.863024 3.164861 141 V 1.890801 3.205839 142 V 1.911309 3.238868 143 V 1.915391 3.201040 144 V 1.954588 3.267355 145 V 1.961230 3.271500 146 V 1.980847 3.210025 147 V 1.983871 3.231882 148 V 1.987083 3.284115 149 V 2.029216 3.194835 150 V 2.064489 3.331723 151 V 2.092528 3.205203 152 V 2.114574 3.269920 153 V 2.126472 3.353202 154 V 2.151131 3.388318 155 V 2.161122 3.546897 156 V 2.201683 3.580114 157 V 2.224740 3.357348 158 V 2.240200 3.560057 159 V 2.261915 3.375295 160 V 2.267254 3.479808 161 V 2.287492 3.567770 162 V 2.309035 3.665849 163 V 2.341516 3.533423 164 V 2.394189 3.574826 165 V 2.396097 3.399664 166 V 2.418960 3.797202 167 V 2.444205 3.553075 168 V 2.467779 3.706870 169 V 2.495210 3.630645 170 V 2.520371 3.721160 171 V 2.538807 3.579797 172 V 2.555262 3.762334 173 V 2.558099 3.904122 174 V 2.583188 3.843471 175 V 2.603411 3.865685 176 V 2.618620 4.092546 177 V 2.642826 3.889681 178 V 2.664039 4.001560 179 V 2.703558 4.099026 180 V 2.724620 4.147275 181 V 2.755556 4.276660 182 V 2.797752 4.041361 183 V 2.810432 4.727118 184 V 2.830256 5.011869 185 V 2.943700 4.383825 186 V 2.970312 4.577476 187 V 2.993945 4.410642 188 V 3.017646 4.701696 189 V 3.080029 4.758044 190 V 3.220338 4.838293 191 V 3.238220 4.941130 192 V 3.273120 5.025515 193 V 3.301994 5.076821 194 V 3.373525 5.181876 195 V 3.431736 5.252514 196 V 3.563399 5.332538 197 V 3.703919 5.456687 198 V 3.762626 6.108058 199 V 3.797155 10.051520 200 V 3.903832 10.465346 201 V 3.989055 12.410338 202 V 4.185181 10.204229 203 V 4.250010 10.068110 204 V 4.284482 10.274155 205 V 4.349004 10.008897 206 V 4.474806 10.058573 207 V 4.530661 10.199984 208 V 4.636128 10.463062 209 V 4.863214 10.767320 Total kinetic energy from orbitals= 8.529816847796D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 218.090 -25.495 222.174 -13.968 4.910 168.688 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 0.002359175 0.006809696 -0.000701936 2 6 0.005266489 -0.002669137 0.006954990 3 6 0.000920199 -0.005697466 0.003886856 4 6 0.006284191 -0.002831388 -0.004047011 5 1 0.002432993 -0.003832848 -0.003864562 6 6 0.006312739 0.006234308 -0.005980326 7 6 0.013674547 -0.002919896 0.009618693 8 1 -0.000622368 0.004319340 0.002210301 9 6 0.004536107 0.001703887 0.015298571 10 6 0.005683673 -0.017317437 0.009027101 11 1 -0.001785462 0.000312231 -0.002138912 12 1 0.000511696 0.000817769 -0.005414199 13 1 -0.005760033 0.001375350 0.004662649 14 1 -0.003937813 -0.005566131 0.000209782 15 8 -0.070105699 -0.024490877 0.020458949 16 16 0.040698935 0.092144841 -0.030388896 17 8 -0.009781063 -0.048391199 -0.025820247 18 1 0.002874872 0.002970411 0.007030366 19 1 0.000436824 -0.002971455 -0.001002169 ------------------------------------------------------------------- Cartesian Forces: Max 0.092144841 RMS 0.019514708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084350698 RMS 0.017918618 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 --- -0.02926 0.00064 0.00329 0.01242 0.01491 Eigenvalues --- 0.01718 0.01921 0.02127 0.02485 0.02641 Eigenvalues --- 0.02736 0.02924 0.03389 0.03473 0.05933 Eigenvalues --- 0.07853 0.10634 0.10816 0.11044 0.11262 Eigenvalues --- 0.11384 0.11601 0.12094 0.12555 0.14545 Eigenvalues --- 0.17149 0.18118 0.18844 0.19531 0.20517 Eigenvalues --- 0.25884 0.27817 0.30139 0.32017 0.34791 Eigenvalues --- 0.34859 0.35252 0.35597 0.36314 0.37127 Eigenvalues --- 0.37442 0.37716 0.38394 0.40916 0.46731 Eigenvalues --- 0.47871 0.54453 0.60445 0.61683 0.76989 Eigenvalues --- 0.94619 Eigenvectors required to have negative eigenvalues: R13 D23 D11 D17 D27 1 -0.64256 -0.26315 0.24555 -0.23749 0.23687 D24 D28 D9 D20 R19 1 -0.19580 0.19428 0.18976 -0.18738 0.13262 RFO step: Lambda0=4.536696851D-03 Lambda=-4.67654721D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.08799174 RMS(Int)= 0.00973658 Iteration 2 RMS(Cart)= 0.01338443 RMS(Int)= 0.00089292 Iteration 3 RMS(Cart)= 0.00035994 RMS(Int)= 0.00085660 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00085660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53565 0.00331 0.00000 0.00572 0.00572 2.54137 R2 2.03904 0.00382 0.00000 0.00803 0.00803 2.04707 R3 2.03931 0.00472 0.00000 0.00889 0.00889 2.04819 R4 2.81222 -0.00119 0.00000 -0.00795 -0.00807 2.80415 R5 2.78757 -0.00275 0.00000 0.00120 0.00117 2.78873 R6 2.53100 0.00278 0.00000 0.00429 0.00429 2.53529 R7 2.81812 -0.00396 0.00000 -0.01136 -0.01148 2.80664 R8 2.04326 0.00245 0.00000 0.00527 0.00527 2.04852 R9 2.04237 0.00359 0.00000 0.00647 0.00647 2.04883 R10 2.62172 0.00841 0.00000 0.04748 0.04741 2.66912 R11 2.05996 -0.00308 0.00000 -0.00642 -0.00642 2.05354 R12 2.63384 0.00263 0.00000 0.04039 0.04060 2.67444 R13 3.55712 0.05642 0.00000 -0.04567 -0.04567 3.51146 R14 2.06417 -0.00565 0.00000 -0.01201 -0.01201 2.05216 R15 2.66361 -0.01285 0.00000 -0.05516 -0.05502 2.60859 R16 2.04966 -0.00037 0.00000 -0.00119 -0.00119 2.04847 R17 2.06374 -0.00442 0.00000 -0.01011 -0.01011 2.05363 R18 2.69793 0.07039 0.00000 0.07208 0.07208 2.77001 R19 2.78796 0.06875 0.00000 0.10924 0.10924 2.89720 A1 2.15896 -0.00196 0.00000 -0.01538 -0.01538 2.14358 A2 2.15310 -0.00499 0.00000 -0.02549 -0.02549 2.12760 A3 1.97106 0.00696 0.00000 0.04092 0.04092 2.01198 A4 2.14964 0.00770 0.00000 0.01924 0.01988 2.16951 A5 2.12208 -0.00244 0.00000 -0.00291 -0.00229 2.11978 A6 2.01147 -0.00526 0.00000 -0.01627 -0.01796 1.99352 A7 2.16663 0.00564 0.00000 0.02853 0.02925 2.19588 A8 2.00980 0.00146 0.00000 -0.01837 -0.01998 1.98981 A9 2.10654 -0.00713 0.00000 -0.00977 -0.00905 2.09749 A10 2.15522 -0.00173 0.00000 -0.01354 -0.01354 2.14168 A11 2.15501 -0.00504 0.00000 -0.02617 -0.02617 2.12884 A12 1.97294 0.00677 0.00000 0.03969 0.03969 2.01263 A13 2.10437 0.00218 0.00000 -0.01688 -0.02021 2.08416 A14 2.03596 -0.00068 0.00000 -0.00004 -0.00193 2.03403 A15 2.09557 -0.00193 0.00000 -0.01772 -0.01908 2.07649 A16 2.07682 0.00029 0.00000 -0.01390 -0.01797 2.05885 A17 1.61537 0.01443 0.00000 0.03842 0.03890 1.65427 A18 2.04530 -0.00365 0.00000 -0.01369 -0.01598 2.02933 A19 1.72150 0.01146 0.00000 0.05257 0.05307 1.77457 A20 2.11247 -0.00055 0.00000 -0.01354 -0.01619 2.09628 A21 1.66427 -0.01407 0.00000 0.03272 0.03303 1.69730 A22 2.05825 -0.00215 0.00000 -0.02356 -0.02482 2.03343 A23 2.11293 -0.00040 0.00000 -0.00323 -0.00284 2.11009 A24 2.10134 0.00264 0.00000 0.02227 0.02263 2.12398 A25 2.09440 -0.00046 0.00000 -0.01389 -0.01564 2.07876 A26 2.09934 -0.00033 0.00000 -0.00688 -0.00652 2.09282 A27 2.08254 0.00078 0.00000 0.01533 0.01560 2.09814 A28 2.25130 -0.08435 0.00000 -0.21568 -0.21568 2.03562 A29 2.09775 0.07391 0.00000 0.01787 0.01787 2.11562 D1 0.00019 0.00105 0.00000 -0.00297 -0.00311 -0.00291 D2 3.13967 0.00116 0.00000 0.02995 0.03008 -3.11343 D3 -3.12773 0.00032 0.00000 -0.00810 -0.00824 -3.13597 D4 0.01175 0.00043 0.00000 0.02481 0.02495 0.03670 D5 0.14380 0.00348 0.00000 0.01687 0.01649 0.16028 D6 -3.01978 0.00157 0.00000 0.03731 0.03689 -2.98288 D7 -2.99581 0.00337 0.00000 -0.01415 -0.01457 -3.01038 D8 0.12381 0.00146 0.00000 0.00630 0.00583 0.12964 D9 -2.76882 0.00201 0.00000 0.07928 0.07891 -2.68992 D10 0.04750 0.00020 0.00000 -0.03930 -0.03946 0.00804 D11 0.37081 0.00213 0.00000 0.10979 0.10901 0.47982 D12 -3.09605 0.00033 0.00000 -0.00880 -0.00936 -3.10541 D13 0.01178 -0.00028 0.00000 0.01798 0.01799 0.02977 D14 -3.13516 -0.00063 0.00000 0.01376 0.01377 -3.12139 D15 -3.10667 0.00162 0.00000 -0.00348 -0.00349 -3.11016 D16 0.02957 0.00127 0.00000 -0.00769 -0.00770 0.02187 D17 -0.57743 -0.00692 0.00000 -0.12172 -0.12106 -0.69849 D18 1.19119 0.01464 0.00000 -0.04118 -0.04099 1.15020 D19 2.89028 0.00589 0.00000 0.01438 0.01424 2.90452 D20 2.54300 -0.00858 0.00000 -0.10151 -0.10138 2.44162 D21 -1.97156 0.01297 0.00000 -0.02097 -0.02131 -1.99287 D22 -0.27247 0.00422 0.00000 0.03459 0.03392 -0.23855 D23 -0.44636 -0.00194 0.00000 -0.12232 -0.12157 -0.56793 D24 2.82208 -0.00190 0.00000 -0.07370 -0.07325 2.74883 D25 3.03156 -0.00034 0.00000 -0.00297 -0.00349 3.02807 D26 0.01681 -0.00030 0.00000 0.04566 0.04484 0.06165 D27 0.53538 0.00709 0.00000 0.11637 0.11557 0.65095 D28 -2.76196 0.00802 0.00000 0.08552 0.08505 -2.67691 D29 -1.17151 -0.01645 0.00000 0.04426 0.04409 -1.12743 D30 1.81433 -0.01552 0.00000 0.01341 0.01356 1.82789 D31 -2.94526 -0.00681 0.00000 -0.02516 -0.02506 -2.97032 D32 0.04059 -0.00588 0.00000 -0.05601 -0.05559 -0.01500 D33 -1.19310 -0.00885 0.00000 -0.08902 -0.08891 -1.28201 D34 0.89844 -0.00407 0.00000 -0.08822 -0.08862 0.80981 D35 3.03730 -0.00563 0.00000 -0.08341 -0.08312 2.95418 D36 -0.01906 -0.00352 0.00000 0.00730 0.00732 -0.01174 D37 2.99691 -0.00364 0.00000 -0.04245 -0.04277 2.95414 D38 -3.00598 -0.00417 0.00000 0.04027 0.04052 -2.96546 D39 0.00999 -0.00429 0.00000 -0.00948 -0.00957 0.00042 D40 -1.83734 0.00160 0.00000 0.09322 0.09322 -1.74412 Item Value Threshold Converged? Maximum Force 0.084351 0.000450 NO RMS Force 0.017919 0.000300 NO Maximum Displacement 0.587793 0.001800 NO RMS Displacement 0.093391 0.001200 NO Predicted change in Energy=-2.338488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731739 2.102006 0.133497 2 6 0 1.099368 0.932493 0.335787 3 6 0 1.569014 -0.373812 -0.188555 4 6 0 2.753171 -0.604243 -0.775586 5 1 0 2.650072 2.182147 -0.435449 6 6 0 -0.169323 0.862807 1.086361 7 6 0 0.594261 -1.480726 -0.014061 8 1 0 3.505924 0.166103 -0.898292 9 6 0 -0.130017 -1.541916 1.200277 10 6 0 -0.519735 -0.335626 1.746630 11 1 0 -0.507457 -2.485928 1.576360 12 1 0 -1.221850 -0.312172 2.575772 13 1 0 1.356112 3.034032 0.539676 14 1 0 3.025688 -1.583143 -1.153699 15 8 0 -2.875406 0.187179 -0.302100 16 16 0 -1.511446 0.457551 -0.765946 17 8 0 -0.669075 -0.758229 -1.169408 18 1 0 0.791598 -2.388192 -0.576967 19 1 0 -0.566128 1.803831 1.457720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344833 0.000000 3 C 2.501974 1.483892 0.000000 4 C 3.032085 2.516302 1.341616 0.000000 5 H 1.083262 2.135679 2.786139 2.808966 0.000000 6 C 2.461219 1.475734 2.485247 3.762985 3.464902 7 C 3.761862 2.490212 1.485211 2.451334 4.221442 8 H 2.821355 2.811017 2.132336 1.084032 2.238558 9 C 4.228749 2.895069 2.485966 3.618845 4.926777 10 C 3.689632 2.494012 2.847678 4.140730 4.598730 11 H 5.305186 3.975740 3.447853 4.438929 5.984003 12 H 4.529531 3.457567 3.928641 5.207466 5.502804 13 H 1.083858 2.126959 3.491282 4.113239 1.830548 14 H 4.112360 3.501100 2.125061 1.084196 3.851543 15 O 5.008203 4.094047 4.481124 5.703633 5.876103 16 S 3.745862 2.873279 3.242495 4.394822 4.516823 17 O 3.955049 2.872550 2.473639 3.448271 4.494579 18 H 4.642252 3.457570 2.193847 2.658890 4.935783 19 H 2.668832 2.189027 3.465715 4.669499 3.751153 6 7 8 9 10 6 C 0.000000 7 C 2.699285 0.000000 8 H 4.234582 3.460013 0.000000 9 C 2.407741 1.415252 4.532260 0.000000 10 C 1.412440 2.377452 4.842858 1.380405 0.000000 11 H 3.401244 2.180287 5.409658 1.084001 2.157068 12 H 2.169501 3.372093 5.886400 2.143911 1.086734 13 H 2.709250 4.611951 3.861925 4.856364 4.041056 14 H 4.605283 2.687211 1.831862 3.937179 4.747445 15 O 3.115636 3.860500 6.409155 3.575481 3.165409 16 S 2.323052 2.959096 5.027570 3.126059 2.815255 17 O 2.822412 1.858183 4.284683 2.553460 2.950284 18 H 3.776112 1.085955 3.741021 2.173511 3.366263 19 H 1.086687 3.781661 4.981421 3.383858 2.159375 11 12 13 14 15 11 H 0.000000 12 H 2.496877 0.000000 13 H 5.917564 4.689207 0.000000 14 H 4.555366 5.793608 5.193583 0.000000 15 O 4.035009 3.356449 5.169033 6.219500 0.000000 16 S 3.893386 3.441426 4.070110 4.990027 1.465824 17 O 3.248124 3.811942 4.626402 3.785763 2.552238 18 H 2.516726 4.278269 5.564717 2.443744 4.489433 19 H 4.291801 2.481427 2.459920 5.585002 3.323146 16 17 18 19 16 S 0.000000 17 O 1.533131 0.000000 18 H 3.665784 2.267450 0.000000 19 H 2.766006 3.671043 4.853496 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 1.817562 2.043266 0.084726 2 6 0 1.151072 0.897325 0.310972 3 6 0 1.577484 -0.431629 -0.193000 4 6 0 2.750480 -0.708317 -0.782454 5 1 0 2.734440 2.085402 -0.490615 6 6 0 -0.114572 0.879503 1.069668 7 6 0 0.570517 -1.505019 0.006255 8 1 0 3.525608 0.036400 -0.922804 9 6 0 -0.147903 -1.522960 1.225472 10 6 0 -0.497341 -0.296022 1.752761 11 1 0 -0.551656 -2.448323 1.620120 12 1 0 -1.193367 -0.236729 2.585241 13 1 0 1.472996 2.993248 0.476589 14 1 0 2.990728 -1.701504 -1.144864 15 8 0 -2.848376 0.262986 -0.291733 16 16 0 -1.479649 0.483427 -0.767793 17 8 0 -0.677198 -0.764362 -1.154555 18 1 0 0.736676 -2.427721 -0.541751 19 1 0 -0.480244 1.838522 1.426677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5992634 0.9066434 0.8319183 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 718.9954506856 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 6.91D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.004838 -0.008639 0.009596 Ang= 1.58 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.173950450 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0065 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 0.000909941 0.003057495 -0.000655187 2 6 0.001021017 -0.000440670 0.002125162 3 6 0.001776713 -0.003502304 -0.000632631 4 6 0.002800024 -0.000710053 -0.001165719 5 1 0.000358353 -0.001529338 -0.001083346 6 6 -0.002273657 0.003389667 -0.002759959 7 6 0.002246387 0.001590358 0.003453872 8 1 -0.000328947 0.001196038 0.001264853 9 6 0.003277823 -0.003048906 0.002579493 10 6 0.001906994 -0.001533873 0.005251399 11 1 -0.001099316 0.000111304 -0.000848623 12 1 -0.000498596 0.000509746 -0.001469389 13 1 -0.001916697 -0.000261388 0.001400905 14 1 -0.001863990 -0.001323976 0.000046969 15 8 -0.015787746 -0.009603049 0.005990325 16 16 0.006778574 0.026818505 -0.003946891 17 8 0.000335294 -0.013834284 -0.014010954 18 1 0.000956401 -0.000329797 0.002794412 19 1 0.001401429 -0.000555475 0.001665308 ------------------------------------------------------------------- Cartesian Forces: Max 0.026818505 RMS 0.005506054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019141075 RMS 0.004120438 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 --- -0.02698 0.00146 0.00577 0.01243 0.01498 Eigenvalues --- 0.01739 0.01927 0.02129 0.02500 0.02634 Eigenvalues --- 0.02742 0.02922 0.03388 0.03475 0.06289 Eigenvalues --- 0.07803 0.10583 0.10756 0.10881 0.11302 Eigenvalues --- 0.11377 0.11539 0.12067 0.12540 0.14536 Eigenvalues --- 0.17140 0.18065 0.18829 0.19498 0.20498 Eigenvalues --- 0.25976 0.27970 0.30135 0.32067 0.34792 Eigenvalues --- 0.34858 0.35252 0.35597 0.36315 0.37127 Eigenvalues --- 0.37443 0.37716 0.38364 0.40870 0.46633 Eigenvalues --- 0.47863 0.54142 0.60411 0.61683 0.76729 Eigenvalues --- 0.93960 Eigenvectors required to have negative eigenvalues: R13 D23 D27 D11 D17 1 0.68618 0.24236 -0.23367 -0.23242 0.22721 D28 D24 D9 D20 R19 1 -0.20325 0.19701 -0.18834 0.18676 -0.15870 RFO step: Lambda0=5.106980847D-04 Lambda=-5.35592694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07577399 RMS(Int)= 0.00441579 Iteration 2 RMS(Cart)= 0.00671398 RMS(Int)= 0.00042935 Iteration 3 RMS(Cart)= 0.00005260 RMS(Int)= 0.00042870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54137 0.00085 0.00000 0.00244 0.00244 2.54381 R2 2.04707 0.00076 0.00000 0.00168 0.00168 2.04875 R3 2.04819 0.00096 0.00000 0.00213 0.00213 2.05032 R4 2.80415 0.00250 0.00000 0.00353 0.00331 2.80746 R5 2.78873 0.00082 0.00000 0.00582 0.00585 2.79458 R6 2.53529 0.00062 0.00000 0.00009 0.00009 2.53538 R7 2.80664 -0.00075 0.00000 -0.00094 -0.00113 2.80551 R8 2.04852 0.00048 0.00000 0.00101 0.00101 2.04953 R9 2.04883 0.00071 0.00000 0.00143 0.00143 2.05027 R10 2.66912 0.00231 0.00000 0.02088 0.02111 2.69023 R11 2.05354 -0.00042 0.00000 -0.00068 -0.00068 2.05286 R12 2.67444 0.00166 0.00000 0.01578 0.01575 2.69019 R13 3.51146 0.01465 0.00000 -0.01965 -0.01965 3.49181 R14 2.05216 -0.00100 0.00000 -0.00202 -0.00202 2.05014 R15 2.60859 0.00124 0.00000 -0.00784 -0.00763 2.60096 R16 2.04847 -0.00001 0.00000 -0.00006 -0.00006 2.04841 R17 2.05363 -0.00079 0.00000 -0.00241 -0.00241 2.05122 R18 2.77001 0.01836 0.00000 0.02858 0.02858 2.79859 R19 2.89720 0.01914 0.00000 0.05240 0.05240 2.94959 A1 2.14358 -0.00080 0.00000 -0.00983 -0.00985 2.13373 A2 2.12760 -0.00183 0.00000 -0.01384 -0.01385 2.11375 A3 2.01198 0.00263 0.00000 0.02374 0.02373 2.03570 A4 2.16951 0.00147 0.00000 0.00410 0.00433 2.17384 A5 2.11978 -0.00179 0.00000 -0.00380 -0.00357 2.11621 A6 1.99352 0.00033 0.00000 -0.00074 -0.00133 1.99218 A7 2.19588 0.00140 0.00000 0.00698 0.00730 2.20318 A8 1.98981 0.00003 0.00000 -0.01422 -0.01490 1.97491 A9 2.09749 -0.00143 0.00000 0.00722 0.00755 2.10504 A10 2.14168 -0.00066 0.00000 -0.00953 -0.00955 2.13213 A11 2.12884 -0.00186 0.00000 -0.01397 -0.01399 2.11485 A12 2.01263 0.00252 0.00000 0.02342 0.02341 2.03604 A13 2.08416 -0.00104 0.00000 -0.01247 -0.01350 2.07065 A14 2.03403 0.00054 0.00000 -0.00583 -0.00682 2.02721 A15 2.07649 -0.00014 0.00000 -0.01218 -0.01296 2.06353 A16 2.05885 -0.00103 0.00000 -0.01882 -0.02064 2.03821 A17 1.65427 0.00322 0.00000 0.00771 0.00821 1.66247 A18 2.02933 0.00002 0.00000 -0.00018 -0.00167 2.02765 A19 1.77457 0.00401 0.00000 0.05556 0.05589 1.83046 A20 2.09628 -0.00074 0.00000 -0.02379 -0.02534 2.07094 A21 1.69730 -0.00346 0.00000 0.02791 0.02814 1.72545 A22 2.03343 0.00054 0.00000 -0.00404 -0.00435 2.02907 A23 2.11009 -0.00060 0.00000 -0.00084 -0.00069 2.10940 A24 2.12398 0.00011 0.00000 0.00382 0.00395 2.12793 A25 2.07876 -0.00034 0.00000 -0.00909 -0.00933 2.06943 A26 2.09282 -0.00042 0.00000 -0.00386 -0.00399 2.08883 A27 2.09814 0.00071 0.00000 0.00754 0.00734 2.10548 A28 2.03562 -0.01733 0.00000 -0.05975 -0.05975 1.97588 A29 2.11562 0.00716 0.00000 -0.03846 -0.03846 2.07715 D1 -0.00291 0.00059 0.00000 0.01463 0.01467 0.01176 D2 -3.11343 0.00025 0.00000 0.03324 0.03320 -3.08023 D3 -3.13597 0.00033 0.00000 0.00438 0.00443 -3.13154 D4 0.03670 -0.00001 0.00000 0.02300 0.02295 0.05965 D5 0.16028 0.00143 0.00000 0.09120 0.09123 0.25152 D6 -2.98288 0.00068 0.00000 0.08162 0.08158 -2.90130 D7 -3.01038 0.00172 0.00000 0.07373 0.07384 -2.93654 D8 0.12964 0.00097 0.00000 0.06415 0.06418 0.19383 D9 -2.68992 0.00067 0.00000 -0.01682 -0.01694 -2.70686 D10 0.00804 -0.00089 0.00000 -0.09178 -0.09178 -0.08374 D11 0.47982 0.00034 0.00000 -0.00005 -0.00033 0.47949 D12 -3.10541 -0.00122 0.00000 -0.07501 -0.07516 3.10261 D13 0.02977 0.00022 0.00000 0.02706 0.02696 0.05673 D14 -3.12139 -0.00007 0.00000 0.01666 0.01656 -3.10482 D15 -3.11016 0.00101 0.00000 0.03719 0.03729 -3.07287 D16 0.02187 0.00072 0.00000 0.02680 0.02690 0.04876 D17 -0.69849 -0.00185 0.00000 -0.08923 -0.08894 -0.78744 D18 1.15020 0.00440 0.00000 -0.02500 -0.02500 1.12520 D19 2.90452 0.00217 0.00000 0.01048 0.01078 2.91530 D20 2.44162 -0.00255 0.00000 -0.09821 -0.09799 2.34363 D21 -1.99287 0.00370 0.00000 -0.03398 -0.03405 -2.02692 D22 -0.23855 0.00147 0.00000 0.00150 0.00173 -0.23682 D23 -0.56793 -0.00055 0.00000 -0.05033 -0.05024 -0.61818 D24 2.74883 -0.00029 0.00000 -0.01626 -0.01622 2.73261 D25 3.02807 0.00088 0.00000 0.02486 0.02460 3.05267 D26 0.06165 0.00115 0.00000 0.05892 0.05863 0.12027 D27 0.65095 0.00168 0.00000 0.04213 0.04157 0.69252 D28 -2.67691 0.00200 0.00000 0.03630 0.03566 -2.64126 D29 -1.12743 -0.00413 0.00000 0.00656 0.00659 -1.12083 D30 1.82789 -0.00381 0.00000 0.00074 0.00068 1.82857 D31 -2.97032 -0.00230 0.00000 -0.05507 -0.05423 -3.02455 D32 -0.01500 -0.00197 0.00000 -0.06089 -0.06014 -0.07514 D33 -1.28201 -0.00185 0.00000 -0.13438 -0.13452 -1.41653 D34 0.80981 -0.00114 0.00000 -0.13986 -0.14048 0.66934 D35 2.95418 -0.00192 0.00000 -0.14009 -0.13934 2.81485 D36 -0.01174 -0.00024 0.00000 0.02873 0.02876 0.01702 D37 2.95414 -0.00063 0.00000 -0.00662 -0.00679 2.94735 D38 -2.96546 -0.00049 0.00000 0.03515 0.03529 -2.93017 D39 0.00042 -0.00087 0.00000 -0.00020 -0.00026 0.00016 D40 -1.74412 0.00272 0.00000 0.14249 0.14249 -1.60163 Item Value Threshold Converged? Maximum Force 0.019141 0.000450 NO RMS Force 0.004120 0.000300 NO Maximum Displacement 0.374869 0.001800 NO RMS Displacement 0.076406 0.001200 NO Predicted change in Energy=-2.843721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726255 2.116867 0.092805 2 6 0 1.107084 0.943609 0.321153 3 6 0 1.573146 -0.369431 -0.194447 4 6 0 2.781674 -0.633826 -0.713694 5 1 0 2.626048 2.188969 -0.507661 6 6 0 -0.161137 0.880209 1.079133 7 6 0 0.550998 -1.439519 -0.075315 8 1 0 3.567918 0.112078 -0.755302 9 6 0 -0.146229 -1.525600 1.162855 10 6 0 -0.495780 -0.330445 1.749205 11 1 0 -0.535344 -2.473268 1.517125 12 1 0 -1.178901 -0.306946 2.592425 13 1 0 1.341197 3.043544 0.505349 14 1 0 3.024427 -1.618906 -1.098158 15 8 0 -2.881866 -0.011193 -0.217880 16 16 0 -1.579258 0.482373 -0.720692 17 8 0 -0.649360 -0.657554 -1.242356 18 1 0 0.748305 -2.353248 -0.625905 19 1 0 -0.512667 1.816450 1.503379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346124 0.000000 3 C 2.507515 1.485642 0.000000 4 C 3.054614 2.522591 1.341664 0.000000 5 H 1.084151 2.131925 2.784262 2.834580 0.000000 6 C 2.462603 1.478830 2.488241 3.763863 3.463981 7 C 3.749317 2.479057 1.484611 2.456132 4.202224 8 H 2.851349 2.811744 2.127328 1.084566 2.293888 9 C 4.233057 2.894175 2.476943 3.590169 4.926882 10 C 3.697356 2.496341 2.838971 4.110914 4.602901 11 H 5.311578 3.975295 3.435308 4.400308 5.985867 12 H 4.534634 3.456630 3.917183 5.169471 5.506156 13 H 1.084985 2.120958 3.491692 4.133291 1.845895 14 H 4.130333 3.501019 2.117570 1.084954 3.873927 15 O 5.085267 4.136898 4.469453 5.719194 5.938164 16 S 3.776211 2.917981 3.307591 4.501520 4.543397 17 O 3.888909 2.844887 2.473998 3.471605 4.401223 18 H 4.631939 3.448900 2.191358 2.664340 4.916466 19 H 2.663220 2.187031 3.465733 4.666042 3.746276 6 7 8 9 10 6 C 0.000000 7 C 2.687197 0.000000 8 H 4.226231 3.460007 0.000000 9 C 2.407312 1.423586 4.489566 0.000000 10 C 1.423610 2.377953 4.793957 1.376368 0.000000 11 H 3.402599 2.187382 5.355810 1.083971 2.155718 12 H 2.176059 3.375220 5.823672 2.143642 1.085461 13 H 2.695599 4.589057 3.891147 4.849931 4.038003 14 H 4.597172 2.682581 1.846412 3.895375 4.707385 15 O 3.143120 3.720886 6.473309 3.418123 3.108818 16 S 2.325664 2.940778 5.160595 3.103752 2.816911 17 O 2.827082 1.847787 4.314510 2.606086 3.013308 18 H 3.766893 1.084887 3.747638 2.164453 3.358665 19 H 1.086327 3.771604 4.965652 3.379281 2.160990 11 12 13 14 15 11 H 0.000000 12 H 2.502676 0.000000 13 H 5.914416 4.683222 0.000000 14 H 4.499068 5.745399 5.209889 0.000000 15 O 3.818144 3.299299 5.262009 6.184168 0.000000 16 S 3.851415 3.429294 4.073308 5.074621 1.480950 17 O 3.305232 3.887015 4.551365 3.800225 2.539963 18 H 2.500948 4.273070 5.545865 2.437830 4.339337 19 H 4.289801 2.477641 2.436932 5.575008 3.451973 16 17 18 19 16 S 0.000000 17 O 1.560858 0.000000 18 H 3.669780 2.282293 0.000000 19 H 2.804260 3.698438 4.848741 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 1.866402 2.016548 0.019963 2 6 0 1.186307 0.885940 0.286883 3 6 0 1.583480 -0.466785 -0.181647 4 6 0 2.777080 -0.811935 -0.687860 5 1 0 2.769428 2.020580 -0.579963 6 6 0 -0.084365 0.915343 1.042836 7 6 0 0.506497 -1.477114 -0.028639 8 1 0 3.601398 -0.110111 -0.752888 9 6 0 -0.195709 -1.483597 1.209692 10 6 0 -0.482794 -0.252172 1.753350 11 1 0 -0.634382 -2.396741 1.595344 12 1 0 -1.164713 -0.163722 2.593224 13 1 0 1.529984 2.975858 0.399093 14 1 0 2.968295 -1.821109 -1.037330 15 8 0 -2.846593 0.123189 -0.230663 16 16 0 -1.519322 0.530148 -0.746365 17 8 0 -0.649868 -0.674300 -1.225563 18 1 0 0.656260 -2.418457 -0.546736 19 1 0 -0.386814 1.882849 1.433429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6254253 0.8978356 0.8249425 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.2035118136 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.75D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005138 -0.000841 0.006388 Ang= 0.94 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.176435937 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0066 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 -0.000171763 0.000456026 -0.000479633 2 6 -0.001014343 -0.000343630 0.000196027 3 6 0.000286468 -0.000205695 -0.001027491 4 6 0.000474555 -0.000125124 0.000392595 5 1 0.000104601 -0.000210111 0.000083888 6 6 -0.000728916 -0.000963728 0.001026480 7 6 0.001552540 0.000661890 0.001012900 8 1 -0.000074379 0.000146436 0.000105864 9 6 0.000089205 -0.000389322 -0.000091949 10 6 0.000050168 0.000888836 0.000172429 11 1 -0.000267634 0.000052286 -0.000235362 12 1 -0.000164262 0.000049466 -0.000042113 13 1 -0.000184910 -0.000022140 0.000037147 14 1 -0.000164951 -0.000081148 -0.000033358 15 8 -0.000968793 -0.001029390 0.001499484 16 16 0.001782359 0.004830530 0.000099179 17 8 -0.000417311 -0.003589217 -0.002725764 18 1 -0.000088665 -0.000128163 -0.000008224 19 1 -0.000093968 0.000002197 0.000017902 ------------------------------------------------------------------- Cartesian Forces: Max 0.004830530 RMS 0.001044837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005563190 RMS 0.001024636 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02727 0.00161 0.01110 0.01355 0.01502 Eigenvalues --- 0.01719 0.01946 0.02132 0.02515 0.02630 Eigenvalues --- 0.02756 0.02945 0.03389 0.03479 0.06260 Eigenvalues --- 0.07711 0.10474 0.10719 0.10863 0.11296 Eigenvalues --- 0.11373 0.11490 0.12037 0.12535 0.14558 Eigenvalues --- 0.17135 0.17992 0.18833 0.19480 0.20457 Eigenvalues --- 0.25955 0.27896 0.30122 0.32055 0.34793 Eigenvalues --- 0.34857 0.35251 0.35607 0.36313 0.37129 Eigenvalues --- 0.37443 0.37718 0.38363 0.40850 0.46589 Eigenvalues --- 0.47852 0.54140 0.60408 0.61682 0.76715 Eigenvalues --- 0.94180 Eigenvectors required to have negative eigenvalues: R13 D23 D11 D27 D17 1 0.68190 0.24471 -0.23294 -0.23241 0.22715 D28 D24 D20 D9 R19 1 -0.20010 0.19605 0.18975 -0.18635 -0.16286 RFO step: Lambda0=2.438980384D-07 Lambda=-6.61430627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08273011 RMS(Int)= 0.00181718 Iteration 2 RMS(Cart)= 0.00293954 RMS(Int)= 0.00018007 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00018005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54381 0.00014 0.00000 0.00111 0.00111 2.54491 R2 2.04875 0.00003 0.00000 -0.00012 -0.00012 2.04863 R3 2.05032 0.00006 0.00000 0.00025 0.00025 2.05057 R4 2.80746 0.00095 0.00000 -0.00188 -0.00199 2.80547 R5 2.79458 0.00047 0.00000 -0.00194 -0.00199 2.79259 R6 2.53538 0.00004 0.00000 0.00047 0.00047 2.53585 R7 2.80551 -0.00050 0.00000 -0.00262 -0.00268 2.80283 R8 2.04953 0.00004 0.00000 0.00022 0.00022 2.04975 R9 2.05027 0.00005 0.00000 0.00034 0.00034 2.05060 R10 2.69023 -0.00142 0.00000 -0.00326 -0.00323 2.68700 R11 2.05286 0.00004 0.00000 0.00020 0.00020 2.05306 R12 2.69019 0.00050 0.00000 0.00166 0.00174 2.69193 R13 3.49181 0.00054 0.00000 -0.00078 -0.00078 3.49103 R14 2.05014 0.00010 0.00000 0.00027 0.00027 2.05041 R15 2.60096 -0.00006 0.00000 0.00374 0.00386 2.60482 R16 2.04841 -0.00003 0.00000 -0.00016 -0.00016 2.04824 R17 2.05122 0.00007 0.00000 0.00018 0.00018 2.05140 R18 2.79859 0.00170 0.00000 0.00277 0.00277 2.80136 R19 2.94959 0.00283 0.00000 0.00696 0.00696 2.95656 A1 2.13373 -0.00015 0.00000 -0.00473 -0.00473 2.12899 A2 2.11375 -0.00009 0.00000 -0.00077 -0.00078 2.11298 A3 2.03570 0.00025 0.00000 0.00549 0.00548 2.04118 A4 2.17384 -0.00036 0.00000 -0.00622 -0.00610 2.16775 A5 2.11621 -0.00052 0.00000 0.00906 0.00915 2.12536 A6 1.99218 0.00088 0.00000 -0.00438 -0.00522 1.98697 A7 2.20318 0.00064 0.00000 -0.00266 -0.00264 2.20054 A8 1.97491 -0.00151 0.00000 -0.00165 -0.00265 1.97226 A9 2.10504 0.00087 0.00000 0.00385 0.00385 2.10889 A10 2.13213 -0.00014 0.00000 -0.00625 -0.00626 2.12587 A11 2.11485 -0.00010 0.00000 0.00007 0.00006 2.11492 A12 2.03604 0.00024 0.00000 0.00607 0.00606 2.04210 A13 2.07065 0.00023 0.00000 0.00947 0.00899 2.07964 A14 2.02721 0.00002 0.00000 0.00274 0.00279 2.03000 A15 2.06353 -0.00012 0.00000 0.00225 0.00223 2.06576 A16 2.03821 0.00054 0.00000 -0.01476 -0.01515 2.02306 A17 1.66247 -0.00148 0.00000 0.04148 0.04149 1.70396 A18 2.02765 0.00082 0.00000 0.00262 0.00261 2.03027 A19 1.83046 0.00017 0.00000 -0.00975 -0.00950 1.82096 A20 2.07094 -0.00106 0.00000 -0.00218 -0.00221 2.06874 A21 1.72545 0.00082 0.00000 -0.00447 -0.00465 1.72079 A22 2.02907 0.00068 0.00000 -0.00146 -0.00158 2.02749 A23 2.10940 -0.00026 0.00000 -0.00139 -0.00136 2.10804 A24 2.12793 -0.00048 0.00000 0.00092 0.00097 2.12890 A25 2.06943 -0.00072 0.00000 0.00074 0.00057 2.07000 A26 2.08883 0.00016 0.00000 -0.00156 -0.00150 2.08732 A27 2.10548 0.00044 0.00000 -0.00115 -0.00106 2.10442 A28 1.97588 -0.00105 0.00000 -0.01193 -0.01193 1.96395 A29 2.07715 -0.00556 0.00000 -0.01078 -0.01078 2.06638 D1 0.01176 -0.00010 0.00000 0.00983 0.00974 0.02150 D2 -3.08023 -0.00017 0.00000 0.04997 0.05007 -3.03017 D3 -3.13154 -0.00003 0.00000 0.00343 0.00334 -3.12820 D4 0.05965 -0.00010 0.00000 0.04357 0.04366 0.10331 D5 0.25152 0.00042 0.00000 0.16652 0.16627 0.41779 D6 -2.90130 0.00039 0.00000 0.11884 0.11869 -2.78261 D7 -2.93654 0.00045 0.00000 0.12927 0.12917 -2.80737 D8 0.19383 0.00042 0.00000 0.08158 0.08159 0.27542 D9 -2.70686 -0.00018 0.00000 -0.09980 -0.09997 -2.80683 D10 -0.08374 0.00005 0.00000 -0.07090 -0.07095 -0.15469 D11 0.47949 -0.00021 0.00000 -0.06348 -0.06344 0.41606 D12 3.10261 0.00001 0.00000 -0.03458 -0.03442 3.06819 D13 0.05673 0.00000 0.00000 0.01258 0.01255 0.06928 D14 -3.10482 0.00003 0.00000 0.00542 0.00538 -3.09944 D15 -3.07287 0.00005 0.00000 0.06356 0.06360 -3.00927 D16 0.04876 0.00008 0.00000 0.05639 0.05643 0.10519 D17 -0.78744 0.00021 0.00000 -0.05902 -0.05897 -0.84640 D18 1.12520 -0.00028 0.00000 -0.05079 -0.05093 1.07427 D19 2.91530 0.00004 0.00000 -0.03358 -0.03353 2.88177 D20 2.34363 0.00018 0.00000 -0.10375 -0.10379 2.23985 D21 -2.02692 -0.00031 0.00000 -0.09552 -0.09575 -2.12267 D22 -0.23682 0.00001 0.00000 -0.07831 -0.07835 -0.31517 D23 -0.61818 -0.00006 0.00000 0.01761 0.01784 -0.60034 D24 2.73261 0.00055 0.00000 0.02815 0.02829 2.76090 D25 3.05267 -0.00034 0.00000 -0.01210 -0.01199 3.04068 D26 0.12027 0.00027 0.00000 -0.00155 -0.00154 0.11873 D27 0.69252 -0.00006 0.00000 0.01090 0.01068 0.70320 D28 -2.64126 -0.00044 0.00000 0.00010 0.00000 -2.64125 D29 -1.12083 0.00138 0.00000 -0.02682 -0.02691 -1.14775 D30 1.82857 0.00101 0.00000 -0.03762 -0.03759 1.79099 D31 -3.02455 0.00075 0.00000 -0.01375 -0.01388 -3.03843 D32 -0.07514 0.00037 0.00000 -0.02455 -0.02456 -0.09970 D33 -1.41653 0.00268 0.00000 0.07843 0.07864 -1.33789 D34 0.66934 0.00277 0.00000 0.07502 0.07485 0.74419 D35 2.81485 0.00201 0.00000 0.06727 0.06722 2.88207 D36 0.01702 0.00072 0.00000 0.00533 0.00535 0.02237 D37 2.94735 0.00007 0.00000 -0.00537 -0.00525 2.94210 D38 -2.93017 0.00107 0.00000 0.01653 0.01645 -2.91372 D39 0.00016 0.00042 0.00000 0.00584 0.00585 0.00601 D40 -1.60163 0.00282 0.00000 -0.04055 -0.04055 -1.64218 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.352321 0.001800 NO RMS Displacement 0.082454 0.001200 NO Predicted change in Energy=-3.820792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671267 2.124006 0.004834 2 6 0 1.102565 0.942833 0.313113 3 6 0 1.576556 -0.369320 -0.194427 4 6 0 2.817267 -0.650022 -0.621718 5 1 0 2.520495 2.194904 -0.665269 6 6 0 -0.136686 0.861309 1.114009 7 6 0 0.540333 -1.427930 -0.120631 8 1 0 3.618674 0.079011 -0.568862 9 6 0 -0.140713 -1.546648 1.124882 10 6 0 -0.468911 -0.364543 1.753314 11 1 0 -0.542882 -2.499697 1.448551 12 1 0 -1.143781 -0.360065 2.603587 13 1 0 1.289733 3.053225 0.415272 14 1 0 3.067946 -1.630195 -1.014059 15 8 0 -2.863029 0.093700 -0.154549 16 16 0 -1.556438 0.543801 -0.691004 17 8 0 -0.695950 -0.639800 -1.244574 18 1 0 0.730732 -2.328520 -0.695063 19 1 0 -0.480668 1.788113 1.564612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.503069 1.484591 0.000000 4 C 3.066124 2.520178 1.341915 0.000000 5 H 1.084091 2.129657 2.772717 2.860695 0.000000 6 C 2.468475 1.477777 2.482268 3.744691 3.464811 7 C 3.729746 2.474824 1.483192 2.457776 4.164445 8 H 2.881584 2.802654 2.124017 1.084682 2.385853 9 C 4.243993 2.898659 2.464891 3.550239 4.928070 10 C 3.718927 2.500589 2.824474 4.064633 4.619183 11 H 5.325918 3.980920 3.424894 4.358660 5.990976 12 H 4.566028 3.462641 3.902461 5.116304 5.535359 13 H 1.085115 2.121137 3.488240 4.137964 1.849070 14 H 4.133144 3.499225 2.117981 1.085132 3.879786 15 O 4.970653 4.082361 4.463843 5.747794 5.801571 16 S 3.660508 2.870152 3.300914 4.534238 4.398657 17 O 3.847513 2.857581 2.517985 3.568018 4.326275 18 H 4.604286 3.443316 2.191921 2.678874 4.864720 19 H 2.678909 2.188007 3.461345 4.647678 3.760960 6 7 8 9 10 6 C 0.000000 7 C 2.687621 0.000000 8 H 4.188887 3.456583 0.000000 9 C 2.407985 1.424507 4.432215 0.000000 10 C 1.421899 2.379293 4.722032 1.378409 0.000000 11 H 3.401952 2.187320 5.295114 1.083884 2.158063 12 H 2.173669 3.376083 5.739180 2.144922 1.085557 13 H 2.706917 4.574881 3.903644 4.869142 4.069928 14 H 4.583223 2.688486 1.850105 3.857142 4.665789 15 O 3.103451 3.728187 6.494948 3.426177 3.095437 16 S 2.318313 2.934195 5.197377 3.109935 2.825331 17 O 2.851143 1.847375 4.425975 2.597111 3.019048 18 H 3.768311 1.085029 3.761960 2.164011 3.360193 19 H 1.086431 3.771660 4.927204 3.380763 2.160943 11 12 13 14 15 11 H 0.000000 12 H 2.504638 0.000000 13 H 5.938104 4.728769 0.000000 14 H 4.456294 5.695545 5.209554 0.000000 15 O 3.831282 3.281620 5.131171 6.235947 0.000000 16 S 3.855888 3.441161 3.952435 5.120113 1.482415 17 O 3.276519 3.884218 4.509596 3.898837 2.534248 18 H 2.499295 4.274308 5.523450 2.460079 4.367427 19 H 4.289832 2.476662 2.460855 5.561208 3.391489 16 17 18 19 16 S 0.000000 17 O 1.564542 0.000000 18 H 3.671701 2.277972 0.000000 19 H 2.791666 3.719225 4.849772 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 1.733212 2.072175 0.076647 2 6 0 1.143865 0.890208 0.339807 3 6 0 1.600396 -0.410808 -0.210599 4 6 0 2.839319 -0.696246 -0.639937 5 1 0 2.587882 2.152855 -0.585382 6 6 0 -0.101806 0.800588 1.129805 7 6 0 0.547089 -1.454593 -0.180310 8 1 0 3.651789 0.017540 -0.556651 9 6 0 -0.143996 -1.605899 1.056107 10 6 0 -0.457614 -0.441406 1.723648 11 1 0 -0.563328 -2.563121 1.343668 12 1 0 -1.137954 -0.455871 2.569439 13 1 0 1.363711 2.992456 0.517131 14 1 0 3.077058 -1.665979 -1.064918 15 8 0 -2.831476 0.121691 -0.181458 16 16 0 -1.514399 0.569278 -0.693833 17 8 0 -0.669089 -0.607870 -1.283380 18 1 0 0.727024 -2.337460 -0.784839 19 1 0 -0.434065 1.716448 1.610571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6264197 0.9097375 0.8259417 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.9831182396 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.96D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999178 -0.038277 -0.000452 -0.013332 Ang= -4.65 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.176335768 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0066 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 0.000273448 -0.000406987 0.000181330 2 6 0.000230036 -0.000735861 0.000380933 3 6 0.000060996 0.001221228 -0.000894460 4 6 -0.000377939 0.000383398 -0.000306269 5 1 0.000374755 -0.000185549 0.000382062 6 6 0.000771988 0.001016477 -0.001230513 7 6 0.000209493 -0.001348332 0.000366598 8 1 -0.000211809 0.000333168 -0.000572537 9 6 -0.001476348 0.001571280 0.000472907 10 6 -0.000246977 -0.001653292 -0.000265943 11 1 -0.000003452 0.000038491 0.000201534 12 1 0.000106162 -0.000038634 0.000003446 13 1 -0.000115750 0.000126360 -0.000164386 14 1 0.000162133 -0.000122798 0.000258958 15 8 -0.001094927 0.000161051 -0.000575320 16 16 -0.001840213 0.000971953 0.002975559 17 8 0.003427014 -0.001266037 -0.001009765 18 1 -0.000100149 -0.000099112 -0.000068060 19 1 -0.000148460 0.000033197 -0.000136072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427014 RMS 0.000905796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003318478 RMS 0.000792728 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02737 0.00431 0.01192 0.01448 0.01501 Eigenvalues --- 0.01724 0.01947 0.02153 0.02527 0.02629 Eigenvalues --- 0.02762 0.02944 0.03389 0.03480 0.06291 Eigenvalues --- 0.07675 0.10514 0.10751 0.10880 0.11298 Eigenvalues --- 0.11374 0.11508 0.12038 0.12547 0.14676 Eigenvalues --- 0.17107 0.17973 0.18816 0.19445 0.20440 Eigenvalues --- 0.25970 0.27891 0.30169 0.32149 0.34794 Eigenvalues --- 0.34856 0.35249 0.35591 0.36315 0.37128 Eigenvalues --- 0.37443 0.37716 0.38361 0.40911 0.46582 Eigenvalues --- 0.47913 0.54189 0.60409 0.61679 0.76715 Eigenvalues --- 0.94161 Eigenvectors required to have negative eigenvalues: R13 D23 D17 D27 D11 1 -0.68170 -0.24037 -0.23768 0.23121 0.21801 D20 D28 D24 D9 R19 1 -0.20884 0.19741 -0.19098 0.16408 0.16313 RFO step: Lambda0=3.056648332D-05 Lambda=-6.34916607D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05068348 RMS(Int)= 0.00075816 Iteration 2 RMS(Cart)= 0.00117646 RMS(Int)= 0.00010306 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00010306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54491 -0.00027 0.00000 -0.00077 -0.00077 2.54415 R2 2.04863 0.00005 0.00000 0.00009 0.00009 2.04872 R3 2.05057 0.00009 0.00000 -0.00001 -0.00001 2.05056 R4 2.80547 -0.00148 0.00000 0.00115 0.00108 2.80655 R5 2.79259 -0.00054 0.00000 0.00153 0.00150 2.79410 R6 2.53585 -0.00032 0.00000 -0.00040 -0.00040 2.53545 R7 2.80283 0.00077 0.00000 0.00100 0.00097 2.80379 R8 2.04975 0.00004 0.00000 -0.00015 -0.00015 2.04961 R9 2.05060 0.00005 0.00000 -0.00015 -0.00015 2.05045 R10 2.68700 0.00137 0.00000 0.00254 0.00257 2.68957 R11 2.05306 0.00002 0.00000 -0.00002 -0.00002 2.05304 R12 2.69193 0.00035 0.00000 -0.00082 -0.00078 2.69114 R13 3.49103 -0.00123 0.00000 0.01328 0.01328 3.50431 R14 2.05041 0.00010 0.00000 0.00017 0.00017 2.05058 R15 2.60482 -0.00088 0.00000 -0.00398 -0.00391 2.60091 R16 2.04824 0.00003 0.00000 0.00009 0.00009 2.04833 R17 2.05140 -0.00006 0.00000 -0.00020 -0.00020 2.05120 R18 2.80136 0.00071 0.00000 0.00006 0.00006 2.80142 R19 2.95656 0.00332 0.00000 0.00067 0.00067 2.95723 A1 2.12899 -0.00023 0.00000 0.00155 0.00154 2.13053 A2 2.11298 0.00018 0.00000 0.00045 0.00044 2.11342 A3 2.04118 0.00005 0.00000 -0.00194 -0.00195 2.03924 A4 2.16775 -0.00071 0.00000 0.00209 0.00224 2.16999 A5 2.12536 0.00064 0.00000 -0.00612 -0.00597 2.11939 A6 1.98697 0.00005 0.00000 0.00525 0.00483 1.99180 A7 2.20054 -0.00076 0.00000 0.00147 0.00160 2.20214 A8 1.97226 0.00023 0.00000 0.00058 0.00008 1.97234 A9 2.10889 0.00053 0.00000 -0.00086 -0.00073 2.10816 A10 2.12587 -0.00022 0.00000 0.00259 0.00258 2.12845 A11 2.11492 0.00019 0.00000 -0.00032 -0.00033 2.11458 A12 2.04210 0.00003 0.00000 -0.00205 -0.00206 2.04003 A13 2.07964 0.00014 0.00000 -0.00491 -0.00522 2.07442 A14 2.03000 0.00000 0.00000 -0.00283 -0.00278 2.02722 A15 2.06576 -0.00010 0.00000 -0.00302 -0.00305 2.06270 A16 2.02306 0.00066 0.00000 0.01525 0.01497 2.03803 A17 1.70396 0.00000 0.00000 -0.02741 -0.02739 1.67658 A18 2.03027 -0.00078 0.00000 -0.00022 -0.00028 2.02998 A19 1.82096 -0.00158 0.00000 -0.00145 -0.00126 1.81970 A20 2.06874 0.00064 0.00000 0.00049 0.00042 2.06916 A21 1.72079 0.00067 0.00000 0.00158 0.00153 1.72232 A22 2.02749 -0.00067 0.00000 0.00185 0.00179 2.02929 A23 2.10804 0.00049 0.00000 -0.00018 -0.00016 2.10788 A24 2.12890 0.00018 0.00000 -0.00084 -0.00079 2.12811 A25 2.07000 0.00028 0.00000 -0.00232 -0.00236 2.06764 A26 2.08732 -0.00007 0.00000 0.00080 0.00082 2.08815 A27 2.10442 -0.00016 0.00000 0.00124 0.00128 2.10570 A28 1.96395 0.00075 0.00000 0.00581 0.00581 1.96976 A29 2.06638 -0.00098 0.00000 0.00068 0.00068 2.06706 D1 0.02150 -0.00059 0.00000 -0.01721 -0.01726 0.00424 D2 -3.03017 -0.00036 0.00000 -0.03505 -0.03500 -3.06517 D3 -3.12820 -0.00030 0.00000 -0.00790 -0.00795 -3.13615 D4 0.10331 -0.00007 0.00000 -0.02574 -0.02569 0.07762 D5 0.41779 -0.00099 0.00000 -0.09874 -0.09879 0.31900 D6 -2.78261 -0.00086 0.00000 -0.07548 -0.07549 -2.85810 D7 -2.80737 -0.00117 0.00000 -0.08268 -0.08270 -2.89007 D8 0.27542 -0.00104 0.00000 -0.05942 -0.05940 0.21601 D9 -2.80683 0.00003 0.00000 0.06193 0.06194 -2.74488 D10 -0.15469 0.00008 0.00000 0.03843 0.03847 -0.11622 D11 0.41606 0.00028 0.00000 0.04588 0.04595 0.46201 D12 3.06819 0.00033 0.00000 0.02239 0.02248 3.09067 D13 0.06928 -0.00053 0.00000 -0.01829 -0.01828 0.05099 D14 -3.09944 -0.00022 0.00000 -0.00826 -0.00826 -3.10770 D15 -3.00927 -0.00066 0.00000 -0.04328 -0.04328 -3.05255 D16 0.10519 -0.00034 0.00000 -0.03325 -0.03325 0.07194 D17 -0.84640 0.00076 0.00000 0.04604 0.04609 -0.80031 D18 1.07427 -0.00087 0.00000 0.03372 0.03361 1.10788 D19 2.88177 -0.00030 0.00000 0.02064 0.02061 2.90237 D20 2.23985 0.00083 0.00000 0.06801 0.06807 2.30792 D21 -2.12267 -0.00080 0.00000 0.05570 0.05559 -2.06708 D22 -0.31517 -0.00023 0.00000 0.04262 0.04258 -0.27258 D23 -0.60034 0.00019 0.00000 -0.01652 -0.01637 -0.61670 D24 2.76090 -0.00003 0.00000 -0.01529 -0.01523 2.74567 D25 3.04068 0.00011 0.00000 0.00742 0.00753 3.04821 D26 0.11873 -0.00011 0.00000 0.00865 0.00867 0.12739 D27 0.70320 -0.00052 0.00000 -0.01408 -0.01426 0.68894 D28 -2.64125 -0.00048 0.00000 -0.00970 -0.00981 -2.65106 D29 -1.14775 0.00013 0.00000 0.01301 0.01296 -1.13479 D30 1.79099 0.00018 0.00000 0.01739 0.01741 1.80839 D31 -3.03843 0.00007 0.00000 0.01181 0.01173 -3.02670 D32 -0.09970 0.00011 0.00000 0.01619 0.01618 -0.08352 D33 -1.33789 -0.00224 0.00000 -0.04054 -0.04048 -1.37837 D34 0.74419 -0.00200 0.00000 -0.03468 -0.03469 0.70950 D35 2.88207 -0.00158 0.00000 -0.03401 -0.03406 2.84802 D36 0.02237 -0.00019 0.00000 0.00356 0.00353 0.02591 D37 2.94210 0.00006 0.00000 0.00225 0.00232 2.94442 D38 -2.91372 -0.00027 0.00000 -0.00096 -0.00106 -2.91478 D39 0.00601 -0.00003 0.00000 -0.00227 -0.00228 0.00373 D40 -1.64218 -0.00257 0.00000 0.01946 0.01946 -1.62272 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.230986 0.001800 NO RMS Displacement 0.050718 0.001200 NO Predicted change in Energy=-3.208387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702988 2.118155 0.057147 2 6 0 1.105039 0.940495 0.318124 3 6 0 1.576701 -0.370504 -0.196200 4 6 0 2.799367 -0.638111 -0.679568 5 1 0 2.588384 2.188914 -0.564482 6 6 0 -0.155254 0.869548 1.088062 7 6 0 0.552004 -1.438154 -0.088992 8 1 0 3.587685 0.106730 -0.691095 9 6 0 -0.146000 -1.535374 1.148496 10 6 0 -0.488366 -0.345650 1.749873 11 1 0 -0.545301 -2.484557 1.486900 12 1 0 -1.173431 -0.328175 2.591646 13 1 0 1.315535 3.045910 0.465330 14 1 0 3.048002 -1.621699 -1.064368 15 8 0 -2.868226 0.042865 -0.178539 16 16 0 -1.562758 0.512317 -0.701051 17 8 0 -0.669859 -0.653345 -1.242219 18 1 0 0.744661 -2.347628 -0.648658 19 1 0 -0.504664 1.802427 1.521612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346305 0.000000 3 C 2.504707 1.485165 0.000000 4 C 3.056436 2.521534 1.341704 0.000000 5 H 1.084138 2.130225 2.776644 2.837222 0.000000 6 C 2.464725 1.478572 2.487314 3.758635 3.463983 7 C 3.740783 2.475796 1.483703 2.457537 4.186712 8 H 2.856183 2.806639 2.125260 1.084605 2.313033 9 C 4.237697 2.895607 2.476455 3.580794 4.927623 10 C 3.706439 2.498602 2.837661 4.098402 4.609408 11 H 5.318267 3.977517 3.435831 4.392010 5.989113 12 H 4.547748 3.459747 3.916262 5.155582 5.517983 13 H 1.085109 2.121025 3.489658 4.133347 1.847999 14 H 4.129572 3.500176 2.117529 1.085051 3.870646 15 O 5.025771 4.103565 4.464142 5.730302 5.876144 16 S 3.717348 2.887766 3.300068 4.511328 4.479019 17 O 3.872979 2.850483 2.494230 3.514588 4.376518 18 H 4.621663 3.446199 2.192265 2.673054 4.897613 19 H 2.667971 2.186882 3.464764 4.660261 3.750747 6 7 8 9 10 6 C 0.000000 7 C 2.685361 0.000000 8 H 4.213892 3.458982 0.000000 9 C 2.405700 1.424091 4.474484 0.000000 10 C 1.423258 2.378520 4.772542 1.376340 0.000000 11 H 3.400181 2.186886 5.342285 1.083931 2.155764 12 H 2.175314 3.375648 5.799462 2.143741 1.085451 13 H 2.699549 4.582257 3.890856 4.857053 4.050529 14 H 4.593487 2.686085 1.848799 3.886626 4.696184 15 O 3.106106 3.728191 6.476541 3.415022 3.087629 16 S 2.304258 2.941288 5.166398 3.101784 2.810240 17 O 2.830942 1.854402 4.359832 2.601523 3.013342 18 H 3.765138 1.085119 3.756123 2.163976 3.358752 19 H 1.086423 3.769875 4.951644 3.377687 2.160232 11 12 13 14 15 11 H 0.000000 12 H 2.502997 0.000000 13 H 5.923882 4.701130 0.000000 14 H 4.490581 5.732377 5.208454 0.000000 15 O 3.815433 3.268627 5.190058 6.209446 0.000000 16 S 3.847545 3.420505 4.008006 5.093636 1.482447 17 O 3.288912 3.880444 4.532328 3.846014 2.539477 18 H 2.498671 4.272802 5.536886 2.450544 4.357570 19 H 4.287317 2.476225 2.444403 5.570760 3.401911 16 17 18 19 16 S 0.000000 17 O 1.564896 0.000000 18 H 3.675080 2.285558 0.000000 19 H 2.779240 3.700928 4.847044 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 1.804215 2.041896 0.058471 2 6 0 1.163222 0.886376 0.316226 3 6 0 1.593169 -0.441327 -0.191774 4 6 0 2.809850 -0.752465 -0.664053 5 1 0 2.696870 2.080430 -0.555563 6 6 0 -0.105372 0.861053 1.075308 7 6 0 0.530878 -1.472293 -0.091672 8 1 0 3.623803 -0.035657 -0.669986 9 6 0 -0.180742 -1.542598 1.139868 10 6 0 -0.486467 -0.340443 1.736245 11 1 0 -0.615893 -2.476571 1.476389 12 1 0 -1.177734 -0.297362 2.572006 13 1 0 1.445937 2.983435 0.461711 14 1 0 3.027247 -1.744905 -1.045023 15 8 0 -2.834572 0.127187 -0.213416 16 16 0 -1.509030 0.549684 -0.725359 17 8 0 -0.652806 -0.647548 -1.256788 18 1 0 0.696431 -2.389055 -0.648112 19 1 0 -0.425671 1.806434 1.504235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6279907 0.9050862 0.8264492 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.9305375563 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.75D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.020200 0.002238 0.007167 Ang= 2.47 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.176641189 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0066 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 0.000013010 -0.000060129 0.000178982 2 6 -0.000081134 0.000133173 -0.000356845 3 6 -0.000037684 0.000039900 0.000342275 4 6 -0.000130465 -0.000005094 -0.000213420 5 1 -0.000004800 0.000037601 -0.000016312 6 6 -0.000152960 0.000279620 -0.000015922 7 6 0.000070955 -0.000278572 -0.000058009 8 1 0.000028472 -0.000017857 0.000004023 9 6 -0.000006282 0.000130304 0.000082194 10 6 -0.000190665 -0.000277709 0.000183756 11 1 0.000040983 -0.000006749 0.000046255 12 1 0.000039808 -0.000018448 0.000032983 13 1 0.000019228 0.000006466 -0.000018642 14 1 0.000025466 0.000008744 0.000008042 15 8 -0.000428445 -0.000143570 0.000181139 16 16 -0.000162561 0.001495494 0.000695042 17 8 0.000917899 -0.001391159 -0.001114839 18 1 0.000009333 0.000008314 0.000016453 19 1 0.000029844 0.000059671 0.000022844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495494 RMS 0.000368722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644328 RMS 0.000253511 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02670 0.00437 0.01195 0.01462 0.01511 Eigenvalues --- 0.01748 0.01952 0.02191 0.02528 0.02631 Eigenvalues --- 0.02757 0.02946 0.03389 0.03479 0.06281 Eigenvalues --- 0.07712 0.10485 0.10739 0.10872 0.11305 Eigenvalues --- 0.11375 0.11496 0.12034 0.12545 0.14686 Eigenvalues --- 0.17127 0.18012 0.18844 0.19472 0.20453 Eigenvalues --- 0.25967 0.27890 0.30168 0.32103 0.34785 Eigenvalues --- 0.34856 0.35249 0.35583 0.36315 0.37127 Eigenvalues --- 0.37443 0.37715 0.38330 0.40929 0.46553 Eigenvalues --- 0.47925 0.53983 0.60406 0.61682 0.76695 Eigenvalues --- 0.94176 Eigenvectors required to have negative eigenvalues: R13 D23 D27 D17 D11 1 -0.67954 -0.24667 0.23225 -0.23186 0.23033 D20 D28 D24 D9 R19 1 -0.20172 0.19717 -0.19385 0.17678 0.16002 RFO step: Lambda0=2.753080056D-06 Lambda=-1.99102197D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00793722 RMS(Int)= 0.00001777 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54415 -0.00003 0.00000 -0.00014 -0.00014 2.54400 R2 2.04872 0.00001 0.00000 0.00005 0.00005 2.04878 R3 2.05056 -0.00001 0.00000 -0.00005 -0.00005 2.05051 R4 2.80655 0.00020 0.00000 0.00065 0.00065 2.80720 R5 2.79410 0.00017 0.00000 0.00070 0.00070 2.79480 R6 2.53545 0.00001 0.00000 0.00019 0.00019 2.53565 R7 2.80379 -0.00003 0.00000 -0.00048 -0.00048 2.80331 R8 2.04961 0.00001 0.00000 0.00003 0.00003 2.04964 R9 2.05045 -0.00001 0.00000 -0.00005 -0.00005 2.05040 R10 2.68957 0.00030 0.00000 0.00004 0.00004 2.68961 R11 2.05304 0.00005 0.00000 0.00014 0.00014 2.05318 R12 2.69114 0.00022 0.00000 -0.00079 -0.00079 2.69035 R13 3.50431 -0.00009 0.00000 0.00828 0.00828 3.51260 R14 2.05058 -0.00001 0.00000 -0.00015 -0.00015 2.05043 R15 2.60091 0.00004 0.00000 0.00058 0.00058 2.60148 R16 2.04833 0.00000 0.00000 0.00007 0.00007 2.04840 R17 2.05120 0.00000 0.00000 -0.00002 -0.00002 2.05118 R18 2.80142 0.00049 0.00000 0.00041 0.00041 2.80183 R19 2.95723 0.00164 0.00000 0.00163 0.00163 2.95885 A1 2.13053 0.00003 0.00000 0.00063 0.00063 2.13117 A2 2.11342 0.00001 0.00000 -0.00016 -0.00016 2.11326 A3 2.03924 -0.00004 0.00000 -0.00048 -0.00048 2.03876 A4 2.16999 0.00004 0.00000 0.00105 0.00105 2.17104 A5 2.11939 -0.00010 0.00000 -0.00119 -0.00120 2.11819 A6 1.99180 0.00006 0.00000 0.00040 0.00039 1.99219 A7 2.20214 0.00007 0.00000 0.00032 0.00032 2.20246 A8 1.97234 0.00003 0.00000 0.00123 0.00121 1.97356 A9 2.10816 -0.00010 0.00000 -0.00135 -0.00135 2.10680 A10 2.12845 0.00002 0.00000 0.00072 0.00072 2.12917 A11 2.11458 0.00002 0.00000 -0.00029 -0.00029 2.11430 A12 2.04003 -0.00004 0.00000 -0.00045 -0.00045 2.03958 A13 2.07442 -0.00009 0.00000 -0.00086 -0.00086 2.07356 A14 2.02722 0.00001 0.00000 -0.00079 -0.00079 2.02642 A15 2.06270 0.00007 0.00000 0.00002 0.00001 2.06272 A16 2.03803 -0.00007 0.00000 0.00110 0.00109 2.03913 A17 1.67658 -0.00048 0.00000 -0.00343 -0.00343 1.67315 A18 2.02998 0.00015 0.00000 0.00047 0.00048 2.03046 A19 1.81970 0.00029 0.00000 0.00091 0.00091 1.82061 A20 2.06916 -0.00004 0.00000 -0.00037 -0.00037 2.06878 A21 1.72232 0.00010 0.00000 0.00030 0.00030 1.72262 A22 2.02929 0.00016 0.00000 0.00127 0.00127 2.03056 A23 2.10788 -0.00003 0.00000 -0.00018 -0.00018 2.10770 A24 2.12811 -0.00012 0.00000 -0.00076 -0.00076 2.12734 A25 2.06764 -0.00006 0.00000 -0.00023 -0.00023 2.06741 A26 2.08815 0.00003 0.00000 0.00038 0.00038 2.08852 A27 2.10570 0.00002 0.00000 0.00009 0.00009 2.10580 A28 1.96976 0.00003 0.00000 0.00034 0.00034 1.97010 A29 2.06706 -0.00124 0.00000 -0.00343 -0.00343 2.06362 D1 0.00424 0.00007 0.00000 0.00193 0.00193 0.00617 D2 -3.06517 -0.00003 0.00000 -0.00260 -0.00260 -3.06777 D3 -3.13615 0.00004 0.00000 0.00051 0.00051 -3.13565 D4 0.07762 -0.00005 0.00000 -0.00403 -0.00403 0.07359 D5 0.31900 -0.00007 0.00000 -0.01815 -0.01816 0.30083 D6 -2.85810 -0.00001 0.00000 -0.01182 -0.01182 -2.86993 D7 -2.89007 0.00001 0.00000 -0.01398 -0.01398 -2.90406 D8 0.21601 0.00007 0.00000 -0.00764 -0.00764 0.20837 D9 -2.74488 0.00003 0.00000 0.00912 0.00912 -2.73577 D10 -0.11622 0.00003 0.00000 0.00588 0.00588 -0.11035 D11 0.46201 -0.00005 0.00000 0.00498 0.00498 0.46699 D12 3.09067 -0.00005 0.00000 0.00174 0.00174 3.09241 D13 0.05099 0.00005 0.00000 0.00299 0.00298 0.05398 D14 -3.10770 0.00002 0.00000 0.00138 0.00138 -3.10632 D15 -3.05255 -0.00002 0.00000 -0.00385 -0.00385 -3.05640 D16 0.07194 -0.00005 0.00000 -0.00545 -0.00545 0.06649 D17 -0.80031 0.00004 0.00000 0.00719 0.00718 -0.79312 D18 1.10788 0.00008 0.00000 0.00660 0.00660 1.11448 D19 2.90237 -0.00002 0.00000 0.00523 0.00523 2.90760 D20 2.30792 0.00010 0.00000 0.01317 0.01317 2.32109 D21 -2.06708 0.00014 0.00000 0.01258 0.01258 -2.05449 D22 -0.27258 0.00004 0.00000 0.01121 0.01121 -0.26137 D23 -0.61670 0.00000 0.00000 -0.00061 -0.00061 -0.61731 D24 2.74567 0.00002 0.00000 -0.00182 -0.00182 2.74385 D25 3.04821 0.00002 0.00000 0.00294 0.00294 3.05115 D26 0.12739 0.00004 0.00000 0.00173 0.00173 0.12913 D27 0.68894 -0.00009 0.00000 -0.00277 -0.00277 0.68617 D28 -2.65106 -0.00009 0.00000 -0.00105 -0.00105 -2.65212 D29 -1.13479 0.00034 0.00000 0.00033 0.00033 -1.13446 D30 1.80839 0.00033 0.00000 0.00204 0.00204 1.81044 D31 -3.02670 0.00003 0.00000 -0.00047 -0.00047 -3.02718 D32 -0.08352 0.00003 0.00000 0.00124 0.00124 -0.08228 D33 -1.37837 0.00030 0.00000 0.00111 0.00111 -1.37727 D34 0.70950 0.00013 0.00000 0.00131 0.00131 0.71081 D35 2.84802 0.00022 0.00000 0.00134 0.00134 2.84935 D36 0.02591 0.00010 0.00000 -0.00020 -0.00020 0.02571 D37 2.94442 0.00008 0.00000 0.00106 0.00106 2.94547 D38 -2.91478 0.00009 0.00000 -0.00201 -0.00201 -2.91679 D39 0.00373 0.00007 0.00000 -0.00076 -0.00076 0.00297 D40 -1.62272 0.00002 0.00000 -0.00164 -0.00164 -1.62436 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.033890 0.001800 NO RMS Displacement 0.007941 0.001200 NO Predicted change in Energy=-8.593771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706199 2.117558 0.065742 2 6 0 1.104426 0.940294 0.319219 3 6 0 1.576019 -0.371047 -0.195287 4 6 0 2.794963 -0.636330 -0.689500 5 1 0 2.594834 2.189431 -0.551168 6 6 0 -0.158407 0.870647 1.085817 7 6 0 0.554585 -1.440982 -0.083338 8 1 0 3.581973 0.109749 -0.709029 9 6 0 -0.145621 -1.534200 1.152730 10 6 0 -0.491227 -0.343167 1.750352 11 1 0 -0.543218 -2.482923 1.494526 12 1 0 -1.177245 -0.324551 2.591309 13 1 0 1.317894 3.044639 0.474575 14 1 0 3.042475 -1.620150 -1.074354 15 8 0 -2.866442 0.043452 -0.185407 16 16 0 -1.559147 0.509289 -0.707197 17 8 0 -0.667270 -0.659477 -1.245838 18 1 0 0.749486 -2.352569 -0.638619 19 1 0 -0.507768 1.804501 1.517486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346229 0.000000 3 C 2.505641 1.485507 0.000000 4 C 3.056092 2.522137 1.341806 0.000000 5 H 1.084166 2.130547 2.778611 2.836214 0.000000 6 C 2.464162 1.478942 2.488225 3.761000 3.463993 7 C 3.743213 2.476864 1.483449 2.456459 4.190630 8 H 2.854837 2.808084 2.125781 1.084620 2.307474 9 C 4.236286 2.894906 2.476716 3.584273 4.927351 10 C 3.704290 2.498304 2.838978 4.103397 4.608125 11 H 5.316552 3.976744 3.436081 4.395830 5.988583 12 H 4.544957 3.459515 3.917619 5.161331 5.515781 13 H 1.085083 2.120842 3.490309 4.133563 1.847730 14 H 4.129881 3.500565 2.117430 1.085024 3.871306 15 O 5.027329 4.102044 4.461768 5.724309 5.879162 16 S 3.721082 2.886852 3.296409 4.502336 4.483613 17 O 3.881433 2.854397 2.493832 3.506723 4.386362 18 H 4.625306 3.447664 2.192289 2.670588 4.903337 19 H 2.665936 2.186748 3.465367 4.662239 3.748818 6 7 8 9 10 6 C 0.000000 7 C 2.686803 0.000000 8 H 4.217923 3.458516 0.000000 9 C 2.405812 1.423672 4.479249 0.000000 10 C 1.423278 2.379357 4.779607 1.376646 0.000000 11 H 3.400228 2.186428 5.347411 1.083966 2.155621 12 H 2.175554 3.376298 5.807839 2.144063 1.085438 13 H 2.698022 4.584180 3.891086 4.854641 4.046944 14 H 4.595221 2.683992 1.848533 3.889891 4.700713 15 O 3.103823 3.730601 6.469979 3.417961 3.088411 16 S 2.303812 2.942893 5.156622 3.103744 2.811882 17 O 2.834932 1.858786 4.351545 2.605837 3.017979 18 H 3.766572 1.085041 3.753792 2.163302 3.359203 19 H 1.086497 3.771524 4.955354 3.378036 2.160320 11 12 13 14 15 11 H 0.000000 12 H 2.502697 0.000000 13 H 5.920978 4.696565 0.000000 14 H 4.494521 5.737743 5.208995 0.000000 15 O 3.821271 3.270927 5.191471 6.202669 0.000000 16 S 3.851367 3.423635 4.012724 5.083723 1.482663 17 O 3.293925 3.885350 4.541055 3.835950 2.540666 18 H 2.497675 4.272889 5.540049 2.446243 4.361336 19 H 4.287632 2.476723 2.441034 5.572262 3.400659 16 17 18 19 16 S 0.000000 17 O 1.565756 0.000000 18 H 3.677597 2.289645 0.000000 19 H 2.780681 3.705751 4.848784 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 1.809252 2.040160 0.056340 2 6 0 1.163307 0.887271 0.313114 3 6 0 1.591133 -0.443935 -0.188471 4 6 0 2.803497 -0.756652 -0.670993 5 1 0 2.704693 2.075420 -0.553870 6 6 0 -0.107163 0.868837 1.069973 7 6 0 0.530803 -1.475426 -0.077345 8 1 0 3.617121 -0.039659 -0.689349 9 6 0 -0.181943 -1.534356 1.153656 10 6 0 -0.488870 -0.327329 1.740203 11 1 0 -0.616269 -2.465599 1.498805 12 1 0 -1.180307 -0.277865 2.575453 13 1 0 1.451574 2.983595 0.455594 14 1 0 3.018238 -1.751526 -1.047010 15 8 0 -2.833359 0.130882 -0.217271 16 16 0 -1.506029 0.545396 -0.731724 17 8 0 -0.652858 -0.658692 -1.255045 18 1 0 0.696913 -2.397445 -0.624704 19 1 0 -0.425857 1.817798 1.492328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6240426 0.9049876 0.8273416 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.7698867232 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.74D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002937 0.000156 0.000534 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.176649895 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0066 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 -0.000020307 -0.000030479 -0.000030220 2 6 0.000016549 -0.000019718 -0.000027119 3 6 -0.000064547 0.000120304 -0.000064918 4 6 -0.000005145 -0.000005859 0.000036760 5 1 -0.000000934 0.000017207 0.000017472 6 6 0.000201365 0.000015166 -0.000023129 7 6 0.000189810 -0.000169754 0.000277904 8 1 0.000000102 -0.000014671 -0.000016225 9 6 -0.000114910 0.000088764 0.000068941 10 6 -0.000086507 -0.000158623 -0.000115103 11 1 0.000003238 -0.000003316 -0.000008854 12 1 0.000013818 -0.000017009 0.000016203 13 1 0.000015498 0.000005977 -0.000003423 14 1 0.000015116 0.000007898 -0.000007733 15 8 -0.000240065 -0.000079083 0.000049179 16 16 -0.000228064 0.000754280 0.000364928 17 8 0.000388157 -0.000558231 -0.000363088 18 1 -0.000001529 0.000040086 -0.000094458 19 1 -0.000081642 0.000007061 -0.000077119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754280 RMS 0.000173879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910166 RMS 0.000122264 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02503 0.00420 0.01200 0.01460 0.01535 Eigenvalues --- 0.01772 0.01967 0.02231 0.02523 0.02669 Eigenvalues --- 0.02755 0.02977 0.03389 0.03481 0.06280 Eigenvalues --- 0.07723 0.10485 0.10758 0.10890 0.11313 Eigenvalues --- 0.11374 0.11489 0.12035 0.12546 0.14698 Eigenvalues --- 0.17135 0.18047 0.18873 0.19479 0.20431 Eigenvalues --- 0.25850 0.27853 0.30160 0.31881 0.34725 Eigenvalues --- 0.34856 0.35243 0.35489 0.36315 0.37117 Eigenvalues --- 0.37442 0.37697 0.38160 0.40874 0.46244 Eigenvalues --- 0.47887 0.52987 0.60387 0.61682 0.76621 Eigenvalues --- 0.94149 Eigenvectors required to have negative eigenvalues: R13 D23 D11 D27 D17 1 -0.67232 -0.25972 0.25116 0.22927 -0.22010 D24 D9 D28 D20 R19 1 -0.19931 0.19836 0.19280 -0.18495 0.14948 RFO step: Lambda0=2.141067194D-07 Lambda=-5.62783408D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309378 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54400 -0.00001 0.00000 -0.00015 -0.00015 2.54385 R2 2.04878 -0.00001 0.00000 -0.00001 -0.00001 2.04877 R3 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R4 2.80720 -0.00012 0.00000 -0.00036 -0.00036 2.80685 R5 2.79480 -0.00006 0.00000 0.00027 0.00027 2.79507 R6 2.53565 0.00001 0.00000 0.00008 0.00008 2.53572 R7 2.80331 0.00002 0.00000 -0.00023 -0.00023 2.80309 R8 2.04964 -0.00001 0.00000 -0.00003 -0.00003 2.04961 R9 2.05040 0.00000 0.00000 -0.00002 -0.00002 2.05038 R10 2.68961 0.00010 0.00000 0.00080 0.00080 2.69040 R11 2.05318 0.00000 0.00000 0.00002 0.00002 2.05320 R12 2.69035 -0.00002 0.00000 -0.00008 -0.00008 2.69027 R13 3.51260 0.00007 0.00000 0.00472 0.00472 3.51732 R14 2.05043 0.00001 0.00000 0.00004 0.00004 2.05047 R15 2.60148 -0.00015 0.00000 -0.00079 -0.00079 2.60070 R16 2.04840 0.00000 0.00000 -0.00001 -0.00001 2.04839 R17 2.05118 0.00000 0.00000 -0.00001 -0.00001 2.05117 R18 2.80183 0.00025 0.00000 0.00047 0.00047 2.80230 R19 2.95885 0.00091 0.00000 0.00190 0.00190 2.96075 A1 2.13117 0.00001 0.00000 0.00027 0.00027 2.13144 A2 2.11326 0.00001 0.00000 0.00010 0.00010 2.11336 A3 2.03876 -0.00002 0.00000 -0.00038 -0.00038 2.03838 A4 2.17104 0.00002 0.00000 0.00052 0.00052 2.17156 A5 2.11819 0.00003 0.00000 -0.00018 -0.00018 2.11802 A6 1.99219 -0.00006 0.00000 -0.00037 -0.00037 1.99182 A7 2.20246 0.00002 0.00000 0.00033 0.00033 2.20279 A8 1.97356 -0.00002 0.00000 0.00016 0.00016 1.97371 A9 2.10680 0.00000 0.00000 -0.00045 -0.00045 2.10635 A10 2.12917 0.00001 0.00000 0.00031 0.00031 2.12948 A11 2.11430 0.00001 0.00000 0.00007 0.00007 2.11437 A12 2.03958 -0.00002 0.00000 -0.00037 -0.00037 2.03921 A13 2.07356 0.00010 0.00000 -0.00008 -0.00009 2.07347 A14 2.02642 -0.00003 0.00000 -0.00015 -0.00014 2.02628 A15 2.06272 -0.00003 0.00000 -0.00035 -0.00035 2.06237 A16 2.03913 0.00015 0.00000 0.00180 0.00180 2.04093 A17 1.67315 -0.00009 0.00000 -0.00212 -0.00212 1.67103 A18 2.03046 -0.00010 0.00000 -0.00037 -0.00038 2.03009 A19 1.82061 -0.00017 0.00000 -0.00174 -0.00174 1.81887 A20 2.06878 0.00002 0.00000 0.00119 0.00118 2.06997 A21 1.72262 0.00013 0.00000 -0.00091 -0.00091 1.72172 A22 2.03056 -0.00010 0.00000 -0.00028 -0.00028 2.03027 A23 2.10770 0.00004 0.00000 -0.00001 -0.00001 2.10769 A24 2.12734 0.00005 0.00000 0.00038 0.00038 2.12772 A25 2.06741 -0.00001 0.00000 -0.00045 -0.00045 2.06696 A26 2.08852 0.00002 0.00000 0.00016 0.00016 2.08868 A27 2.10580 -0.00001 0.00000 0.00011 0.00011 2.10591 A28 1.97010 -0.00002 0.00000 0.00042 0.00042 1.97052 A29 2.06362 -0.00028 0.00000 -0.00068 -0.00068 2.06294 D1 0.00617 -0.00004 0.00000 -0.00101 -0.00101 0.00516 D2 -3.06777 0.00002 0.00000 -0.00060 -0.00060 -3.06837 D3 -3.13565 -0.00003 0.00000 -0.00057 -0.00057 -3.13622 D4 0.07359 0.00003 0.00000 -0.00015 -0.00015 0.07344 D5 0.30083 -0.00004 0.00000 -0.00590 -0.00590 0.29493 D6 -2.86993 -0.00001 0.00000 -0.00446 -0.00446 -2.87439 D7 -2.90406 -0.00009 0.00000 -0.00629 -0.00629 -2.91034 D8 0.20837 -0.00006 0.00000 -0.00485 -0.00485 0.20352 D9 -2.73577 -0.00006 0.00000 0.00386 0.00386 -2.73191 D10 -0.11035 0.00003 0.00000 0.00262 0.00262 -0.10772 D11 0.46699 -0.00001 0.00000 0.00420 0.00420 0.47120 D12 3.09241 0.00008 0.00000 0.00297 0.00297 3.09538 D13 0.05398 0.00000 0.00000 -0.00026 -0.00026 0.05372 D14 -3.10632 0.00002 0.00000 0.00017 0.00017 -3.10615 D15 -3.05640 -0.00002 0.00000 -0.00181 -0.00181 -3.05822 D16 0.06649 -0.00001 0.00000 -0.00139 -0.00139 0.06510 D17 -0.79312 0.00002 0.00000 0.00357 0.00357 -0.78956 D18 1.11448 -0.00018 0.00000 0.00085 0.00085 1.11533 D19 2.90760 -0.00010 0.00000 -0.00139 -0.00138 2.90621 D20 2.32109 0.00005 0.00000 0.00493 0.00493 2.32602 D21 -2.05449 -0.00016 0.00000 0.00222 0.00222 -2.05228 D22 -0.26137 -0.00008 0.00000 -0.00002 -0.00002 -0.26139 D23 -0.61731 0.00002 0.00000 -0.00248 -0.00248 -0.61979 D24 2.74385 0.00003 0.00000 -0.00160 -0.00160 2.74225 D25 3.05115 -0.00007 0.00000 -0.00128 -0.00128 3.04987 D26 0.12913 -0.00006 0.00000 -0.00040 -0.00040 0.12873 D27 0.68617 -0.00003 0.00000 -0.00184 -0.00184 0.68433 D28 -2.65212 -0.00006 0.00000 -0.00134 -0.00135 -2.65346 D29 -1.13446 0.00012 0.00000 0.00100 0.00100 -1.13346 D30 1.81044 0.00008 0.00000 0.00149 0.00149 1.81193 D31 -3.02718 0.00006 0.00000 0.00272 0.00273 -3.02445 D32 -0.08228 0.00003 0.00000 0.00322 0.00322 -0.07906 D33 -1.37727 -0.00008 0.00000 -0.00050 -0.00051 -1.37777 D34 0.71081 0.00000 0.00000 0.00021 0.00021 0.71102 D35 2.84935 0.00001 0.00000 0.00054 0.00054 2.84989 D36 0.02571 -0.00001 0.00000 0.00143 0.00143 0.02714 D37 2.94547 -0.00001 0.00000 0.00055 0.00055 2.94603 D38 -2.91679 0.00003 0.00000 0.00099 0.00099 -2.91581 D39 0.00297 0.00002 0.00000 0.00010 0.00010 0.00308 D40 -1.62436 -0.00011 0.00000 -0.00088 -0.00088 -1.62524 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.012907 0.001800 NO RMS Displacement 0.003094 0.001200 NO Predicted change in Energy=-2.706368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707378 2.117117 0.068251 2 6 0 1.104880 0.939794 0.319293 3 6 0 1.576778 -0.371349 -0.194893 4 6 0 2.794533 -0.635916 -0.692514 5 1 0 2.597950 2.189580 -0.545779 6 6 0 -0.160094 0.869960 1.082616 7 6 0 0.556796 -1.442235 -0.080408 8 1 0 3.580741 0.110881 -0.715859 9 6 0 -0.145686 -1.534427 1.154398 10 6 0 -0.492630 -0.343068 1.749629 11 1 0 -0.543144 -2.483036 1.496654 12 1 0 -1.179831 -0.323466 2.589588 13 1 0 1.318082 3.044007 0.476554 14 1 0 3.042017 -1.619905 -1.076928 15 8 0 -2.866454 0.045057 -0.183949 16 16 0 -1.558298 0.509989 -0.705099 17 8 0 -0.666405 -0.659642 -1.244758 18 1 0 0.751460 -2.353381 -0.636534 19 1 0 -0.511563 1.804203 1.511755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346149 0.000000 3 C 2.505747 1.485319 0.000000 4 C 3.056118 2.522210 1.341846 0.000000 5 H 1.084160 2.130628 2.779258 2.836124 0.000000 6 C 2.464100 1.479087 2.487891 3.761459 3.464084 7 C 3.743652 2.476735 1.483329 2.456073 4.192012 8 H 2.854697 2.808652 2.125987 1.084607 2.305600 9 C 4.236430 2.895356 2.477947 3.586544 4.928121 10 C 3.703996 2.498727 2.839792 4.105517 4.608134 11 H 5.316634 3.977175 3.437240 4.398227 5.989269 12 H 4.544179 3.459764 3.918484 5.163854 5.515211 13 H 1.085075 2.120825 3.490332 4.133819 1.847505 14 H 4.130136 3.500570 2.117499 1.085014 3.871884 15 O 5.027622 4.101865 4.462714 5.724434 5.881293 16 S 3.720964 2.885589 3.296326 4.501155 4.485622 17 O 3.881911 2.853402 2.493431 3.504801 4.388924 18 H 4.625566 3.447247 2.191950 2.669639 4.904718 19 H 2.665581 2.186791 3.465089 4.662966 3.748471 6 7 8 9 10 6 C 0.000000 7 C 2.685666 0.000000 8 H 4.219544 3.458353 0.000000 9 C 2.405501 1.423631 4.482316 0.000000 10 C 1.423701 2.378760 4.782996 1.376229 0.000000 11 H 3.400108 2.186380 5.350705 1.083960 2.155460 12 H 2.176027 3.375854 5.811856 2.143746 1.085430 13 H 2.697924 4.584335 3.891619 4.854291 4.046193 14 H 4.595276 2.683457 1.848300 3.891988 4.702495 15 O 3.099845 3.733818 6.469434 3.418848 3.086164 16 S 2.297930 2.945342 5.154524 3.103681 2.808745 17 O 2.830672 1.861286 4.348757 2.606213 3.016085 18 H 3.765147 1.085061 3.752827 2.164023 3.359002 19 H 1.086509 3.770376 4.957474 3.377576 2.160490 11 12 13 14 15 11 H 0.000000 12 H 2.502721 0.000000 13 H 5.920554 4.695141 0.000000 14 H 4.496854 5.740042 5.209350 0.000000 15 O 3.822755 3.266958 5.190404 6.203187 0.000000 16 S 3.851812 3.419480 4.011372 5.083069 1.482913 17 O 3.294738 3.883146 4.540717 3.834405 2.542072 18 H 2.498660 4.272973 5.540020 2.445114 4.364246 19 H 4.287382 2.476950 2.440565 5.572586 3.393452 16 17 18 19 16 S 0.000000 17 O 1.566761 0.000000 18 H 3.679479 2.291076 0.000000 19 H 2.772199 3.700388 4.847255 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 1.808972 2.040584 0.060721 2 6 0 1.162677 0.887222 0.314051 3 6 0 1.592039 -0.443416 -0.187167 4 6 0 2.803933 -0.754606 -0.671963 5 1 0 2.706950 2.077045 -0.545669 6 6 0 -0.110675 0.867751 1.066311 7 6 0 0.533545 -1.476492 -0.074875 8 1 0 3.616448 -0.036452 -0.693101 9 6 0 -0.182657 -1.535071 1.154088 10 6 0 -0.492137 -0.328026 1.738270 11 1 0 -0.616698 -2.466537 1.498977 12 1 0 -1.185593 -0.278159 2.571812 13 1 0 1.449386 2.983549 0.459348 14 1 0 3.019553 -1.749418 -1.047612 15 8 0 -2.833439 0.130978 -0.219286 16 16 0 -1.504983 0.545425 -0.731603 17 8 0 -0.650638 -0.658923 -1.255416 18 1 0 0.700496 -2.397817 -0.623187 19 1 0 -0.432380 1.816861 1.486067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6247067 0.9052229 0.8272778 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.8249296801 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.71D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000431 -0.000194 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=245585715. 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(RB3LYP) = -858.176651252 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0066 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 -0.000012999 0.000012875 -0.000013401 2 6 -0.000031817 0.000012626 -0.000040081 3 6 0.000004945 -0.000018545 -0.000021264 4 6 0.000022818 -0.000012013 0.000050991 5 1 0.000004342 -0.000003295 0.000007216 6 6 -0.000078872 0.000143645 0.000106049 7 6 -0.000079586 -0.000016227 -0.000083357 8 1 -0.000002529 0.000000585 -0.000002927 9 6 0.000114256 -0.000081013 -0.000025207 10 6 -0.000061837 0.000023252 0.000046609 11 1 0.000011550 -0.000004585 0.000004002 12 1 0.000007897 0.000004990 0.000004072 13 1 -0.000002751 -0.000001502 0.000002709 14 1 -0.000002906 -0.000001994 -0.000000095 15 8 0.000013461 -0.000004354 0.000018586 16 16 0.000000242 0.000136409 -0.000009063 17 8 0.000038428 -0.000190458 -0.000135542 18 1 -0.000001631 -0.000002345 0.000017924 19 1 0.000056989 0.000001952 0.000072780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190458 RMS 0.000054684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187597 RMS 0.000055629 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02551 0.00017 0.01219 0.01437 0.01544 Eigenvalues --- 0.01883 0.02023 0.02342 0.02586 0.02724 Eigenvalues --- 0.02790 0.03122 0.03411 0.03500 0.06292 Eigenvalues --- 0.07745 0.10491 0.10805 0.11109 0.11345 Eigenvalues --- 0.11391 0.11485 0.12063 0.12570 0.14723 Eigenvalues --- 0.17151 0.18203 0.19004 0.19487 0.20599 Eigenvalues --- 0.25662 0.27757 0.30213 0.31601 0.34625 Eigenvalues --- 0.34856 0.35227 0.35391 0.36316 0.37104 Eigenvalues --- 0.37441 0.37669 0.38039 0.40902 0.45944 Eigenvalues --- 0.47831 0.51885 0.60369 0.61682 0.76555 Eigenvalues --- 0.94126 Eigenvectors required to have negative eigenvalues: R13 D23 D11 D17 D27 1 -0.66283 -0.26512 0.23688 -0.23301 0.22158 D20 D24 D28 D9 R19 1 -0.21233 -0.18283 0.17644 0.15943 0.14399 RFO step: Lambda0=5.885718842D-08 Lambda=-2.95367999D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943249 RMS(Int)= 0.00010352 Iteration 2 RMS(Cart)= 0.00016939 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54385 0.00000 0.00000 0.00025 0.00025 2.54410 R2 2.04877 0.00000 0.00000 -0.00001 -0.00001 2.04876 R3 2.05049 0.00000 0.00000 0.00008 0.00008 2.05057 R4 2.80685 0.00013 0.00000 -0.00129 -0.00130 2.80555 R5 2.79507 0.00007 0.00000 -0.00112 -0.00113 2.79394 R6 2.53572 0.00000 0.00000 -0.00013 -0.00013 2.53560 R7 2.80309 0.00002 0.00000 -0.00028 -0.00028 2.80281 R8 2.04961 0.00000 0.00000 0.00009 0.00009 2.04970 R9 2.05038 0.00000 0.00000 0.00007 0.00007 2.05045 R10 2.69040 0.00004 0.00000 -0.00085 -0.00085 2.68955 R11 2.05320 0.00001 0.00000 -0.00004 -0.00004 2.05316 R12 2.69027 0.00003 0.00000 -0.00029 -0.00028 2.69000 R13 3.51732 0.00002 0.00000 0.00089 0.00089 3.51821 R14 2.05047 -0.00001 0.00000 0.00016 0.00016 2.05063 R15 2.60070 0.00014 0.00000 0.00021 0.00022 2.60092 R16 2.04839 0.00000 0.00000 -0.00002 -0.00002 2.04837 R17 2.05117 0.00000 0.00000 0.00000 0.00000 2.05116 R18 2.80230 0.00000 0.00000 -0.00018 -0.00018 2.80212 R19 2.96075 0.00009 0.00000 -0.00201 -0.00201 2.95874 A1 2.13144 0.00000 0.00000 -0.00128 -0.00128 2.13016 A2 2.11336 0.00000 0.00000 0.00041 0.00041 2.11377 A3 2.03838 0.00000 0.00000 0.00087 0.00087 2.03926 A4 2.17156 -0.00002 0.00000 -0.00195 -0.00193 2.16962 A5 2.11802 -0.00004 0.00000 0.00179 0.00180 2.11981 A6 1.99182 0.00006 0.00000 -0.00041 -0.00048 1.99134 A7 2.20279 -0.00002 0.00000 -0.00111 -0.00110 2.20169 A8 1.97371 0.00004 0.00000 -0.00082 -0.00088 1.97284 A9 2.10635 -0.00002 0.00000 0.00170 0.00171 2.10806 A10 2.12948 0.00000 0.00000 -0.00155 -0.00155 2.12792 A11 2.11437 0.00000 0.00000 0.00057 0.00057 2.11494 A12 2.03921 0.00000 0.00000 0.00097 0.00097 2.04018 A13 2.07347 -0.00010 0.00000 0.00366 0.00361 2.07708 A14 2.02628 0.00004 0.00000 0.00082 0.00081 2.02709 A15 2.06237 0.00004 0.00000 0.00071 0.00071 2.06308 A16 2.04093 -0.00012 0.00000 -0.00097 -0.00099 2.03994 A17 1.67103 -0.00004 0.00000 0.00258 0.00258 1.67362 A18 2.03009 0.00009 0.00000 0.00014 0.00015 2.03024 A19 1.81887 0.00019 0.00000 -0.00213 -0.00212 1.81675 A20 2.06997 -0.00001 0.00000 0.00008 0.00009 2.07006 A21 1.72172 -0.00008 0.00000 0.00100 0.00100 1.72272 A22 2.03027 0.00009 0.00000 -0.00022 -0.00023 2.03005 A23 2.10769 -0.00005 0.00000 0.00032 0.00033 2.10802 A24 2.12772 -0.00004 0.00000 -0.00041 -0.00041 2.12731 A25 2.06696 0.00002 0.00000 0.00052 0.00050 2.06746 A26 2.08868 -0.00002 0.00000 -0.00063 -0.00062 2.08806 A27 2.10591 0.00001 0.00000 -0.00067 -0.00067 2.10524 A28 1.97052 -0.00001 0.00000 -0.00047 -0.00047 1.97005 A29 2.06294 -0.00003 0.00000 0.00043 0.00043 2.06337 D1 0.00516 0.00003 0.00000 0.00036 0.00035 0.00551 D2 -3.06837 -0.00004 0.00000 0.01123 0.01123 -3.05714 D3 -3.13622 0.00003 0.00000 -0.00023 -0.00024 -3.13645 D4 0.07344 -0.00003 0.00000 0.01064 0.01064 0.08408 D5 0.29493 0.00005 0.00000 0.04073 0.04071 0.33564 D6 -2.87439 0.00002 0.00000 0.03113 0.03112 -2.84326 D7 -2.91034 0.00011 0.00000 0.03064 0.03063 -2.87971 D8 0.20352 0.00007 0.00000 0.02105 0.02105 0.22457 D9 -2.73191 0.00000 0.00000 -0.02985 -0.02987 -2.76178 D10 -0.10772 -0.00003 0.00000 -0.01948 -0.01948 -0.12721 D11 0.47120 -0.00006 0.00000 -0.01996 -0.01997 0.45123 D12 3.09538 -0.00008 0.00000 -0.00958 -0.00958 3.08581 D13 0.05372 -0.00002 0.00000 0.00134 0.00134 0.05505 D14 -3.10615 -0.00002 0.00000 0.00060 0.00060 -3.10555 D15 -3.05822 0.00001 0.00000 0.01164 0.01165 -3.04657 D16 0.06510 0.00002 0.00000 0.01091 0.01091 0.07601 D17 -0.78956 -0.00001 0.00000 -0.01103 -0.01103 -0.80059 D18 1.11533 0.00015 0.00000 -0.01229 -0.01229 1.10304 D19 2.90621 0.00005 0.00000 -0.00975 -0.00975 2.89647 D20 2.32602 -0.00004 0.00000 -0.02008 -0.02009 2.30593 D21 -2.05228 0.00012 0.00000 -0.02134 -0.02135 -2.07362 D22 -0.26139 0.00002 0.00000 -0.01880 -0.01881 -0.28020 D23 -0.61979 0.00003 0.00000 0.00667 0.00668 -0.61311 D24 2.74225 0.00000 0.00000 0.01065 0.01066 2.75292 D25 3.04987 0.00006 0.00000 -0.00398 -0.00398 3.04589 D26 0.12873 0.00003 0.00000 0.00000 0.00000 0.12873 D27 0.68433 -0.00001 0.00000 -0.00296 -0.00297 0.68137 D28 -2.65346 0.00002 0.00000 -0.00470 -0.00470 -2.65816 D29 -1.13346 -0.00002 0.00000 -0.00440 -0.00440 -1.13786 D30 1.81193 0.00001 0.00000 -0.00614 -0.00614 1.80579 D31 -3.02445 -0.00004 0.00000 -0.00426 -0.00427 -3.02872 D32 -0.07906 -0.00001 0.00000 -0.00600 -0.00601 -0.08507 D33 -1.37777 0.00014 0.00000 -0.00542 -0.00540 -1.38317 D34 0.71102 0.00005 0.00000 -0.00610 -0.00611 0.70491 D35 2.84989 0.00007 0.00000 -0.00634 -0.00634 2.84355 D36 0.02714 0.00000 0.00000 0.00422 0.00422 0.03136 D37 2.94603 0.00003 0.00000 0.00020 0.00021 2.94624 D38 -2.91581 -0.00002 0.00000 0.00589 0.00589 -2.90992 D39 0.00308 0.00001 0.00000 0.00187 0.00188 0.00495 D40 -1.62524 0.00006 0.00000 0.00455 0.00455 -1.62069 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.077872 0.001800 NO RMS Displacement 0.019423 0.001200 NO Predicted change in Energy=-1.460158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696839 2.118462 0.046088 2 6 0 1.106560 0.939665 0.319004 3 6 0 1.578889 -0.371239 -0.193412 4 6 0 2.803746 -0.639589 -0.670996 5 1 0 2.575009 2.189491 -0.585709 6 6 0 -0.150119 0.867323 1.094542 7 6 0 0.554046 -1.438360 -0.089582 8 1 0 3.593469 0.103913 -0.674650 9 6 0 -0.148895 -1.537735 1.144235 10 6 0 -0.486735 -0.349620 1.751338 11 1 0 -0.554914 -2.486256 1.476504 12 1 0 -1.173584 -0.333846 2.591662 13 1 0 1.309635 3.046884 0.453005 14 1 0 3.053230 -1.622487 -1.057008 15 8 0 -2.867482 0.045862 -0.173196 16 16 0 -1.561894 0.519625 -0.692551 17 8 0 -0.669059 -0.641747 -1.245242 18 1 0 0.745407 -2.345787 -0.653054 19 1 0 -0.497640 1.799605 1.531039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346281 0.000000 3 C 2.503973 1.484633 0.000000 4 C 3.057172 2.520831 1.341780 0.000000 5 H 1.084156 2.130003 2.775516 2.839593 0.000000 6 C 2.464925 1.478491 2.486430 3.756758 3.463769 7 C 3.738364 2.475322 1.483183 2.457077 4.182312 8 H 2.859209 2.805449 2.125062 1.084652 2.322672 9 C 4.240334 2.897358 2.476944 3.580477 4.929967 10 C 3.710431 2.500485 2.837133 4.096224 4.613366 11 H 5.321645 3.979602 3.437300 4.393464 5.992641 12 H 4.553360 3.462061 3.915884 5.153404 5.524026 13 H 1.085116 2.121218 3.489114 4.133501 1.848032 14 H 4.129323 3.499651 2.117805 1.085050 3.870658 15 O 5.017647 4.102945 4.465938 5.734150 5.863959 16 S 3.704215 2.884497 3.302620 4.516974 4.462491 17 O 3.857947 2.846147 2.496556 3.519963 4.356015 18 H 4.617741 3.445217 2.191986 2.673611 4.890881 19 H 2.668799 2.186774 3.463852 4.658087 3.751507 6 7 8 9 10 6 C 0.000000 7 C 2.685922 0.000000 8 H 4.210379 3.458178 0.000000 9 C 2.405572 1.423484 4.473101 0.000000 10 C 1.423251 2.378565 4.768561 1.376346 0.000000 11 H 3.399448 2.186437 5.342800 1.083949 2.155318 12 H 2.175237 3.375460 5.795276 2.143451 1.085429 13 H 2.700543 4.580691 3.892118 4.860436 4.055718 14 H 4.592359 2.686211 1.848922 3.886676 4.694501 15 O 3.109022 3.730518 6.480641 3.410883 3.086778 16 S 2.303846 2.945247 5.172127 3.098884 2.807873 17 O 2.832169 1.861754 4.364714 2.604413 3.016302 18 H 3.765652 1.085146 3.756721 2.164017 3.359160 19 H 1.086485 3.770528 4.947485 3.377733 2.160514 11 12 13 14 15 11 H 0.000000 12 H 2.501839 0.000000 13 H 5.927877 4.708457 0.000000 14 H 4.492602 5.730562 5.208002 0.000000 15 O 3.805404 3.264645 5.181367 6.214446 0.000000 16 S 3.841110 3.415444 3.993120 5.101062 1.482816 17 O 3.289855 3.882162 4.517219 3.853922 2.540700 18 H 2.499116 4.273010 5.533770 2.452017 4.359267 19 H 4.286591 2.476578 2.446243 5.569324 3.405317 16 17 18 19 16 S 0.000000 17 O 1.565696 0.000000 18 H 3.679100 2.292412 0.000000 19 H 2.777650 3.700989 4.847649 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 1.790832 2.045812 0.068207 2 6 0 1.160582 0.884377 0.325747 3 6 0 1.596275 -0.436962 -0.192295 4 6 0 2.816860 -0.740559 -0.659600 5 1 0 2.677310 2.093640 -0.554100 6 6 0 -0.105724 0.846203 1.087947 7 6 0 0.537005 -1.471640 -0.107327 8 1 0 3.629817 -0.022598 -0.649353 9 6 0 -0.181476 -1.557982 1.118494 10 6 0 -0.487639 -0.364375 1.731596 11 1 0 -0.620863 -2.495591 1.439078 12 1 0 -1.182303 -0.333137 2.565036 13 1 0 1.429148 2.982968 0.478571 14 1 0 3.038952 -1.727931 -1.050887 15 8 0 -2.834559 0.121474 -0.213685 16 16 0 -1.509262 0.557338 -0.716032 17 8 0 -0.648127 -0.627644 -1.268906 18 1 0 0.705242 -2.380374 -0.676046 19 1 0 -0.427930 1.785726 1.528322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6289665 0.9057455 0.8262726 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.9176564368 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.73D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008229 -0.000089 -0.001568 Ang= -0.96 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.176633351 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0066 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 0.000159861 0.000025040 0.000213617 2 6 -0.000389075 0.000023313 -0.000293443 3 6 0.000019987 -0.000092777 0.000309856 4 6 -0.000046638 0.000061841 -0.000166473 5 1 0.000049450 -0.000005619 0.000075500 6 6 -0.000129272 0.000262328 0.000490516 7 6 -0.000014785 -0.000513693 0.000094355 8 1 -0.000027711 0.000019521 -0.000092681 9 6 0.000425133 -0.000209535 -0.000164830 10 6 -0.000181963 0.000319526 0.000087627 11 1 0.000128554 -0.000035725 0.000039309 12 1 0.000047932 0.000030326 0.000044772 13 1 -0.000022373 0.000005073 -0.000024275 14 1 0.000020725 -0.000018551 0.000046815 15 8 0.000033200 -0.000013800 0.000148881 16 16 0.000012170 0.000406971 -0.000327730 17 8 -0.000055681 -0.000292115 -0.000555778 18 1 -0.000069726 0.000013260 0.000019788 19 1 0.000040210 0.000014618 0.000054176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555778 RMS 0.000196153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805724 RMS 0.000222678 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03054 0.00490 0.01195 0.01344 0.01564 Eigenvalues --- 0.01891 0.02011 0.02342 0.02630 0.02735 Eigenvalues --- 0.02827 0.03091 0.03410 0.03497 0.06327 Eigenvalues --- 0.07746 0.10494 0.10799 0.11058 0.11353 Eigenvalues --- 0.11381 0.11487 0.12057 0.12562 0.14766 Eigenvalues --- 0.17147 0.18192 0.19025 0.19479 0.20662 Eigenvalues --- 0.25836 0.27746 0.30232 0.31730 0.34607 Eigenvalues --- 0.34855 0.35220 0.35383 0.36317 0.37101 Eigenvalues --- 0.37441 0.37659 0.37998 0.40868 0.45799 Eigenvalues --- 0.47891 0.51893 0.60364 0.61681 0.76553 Eigenvalues --- 0.94112 Eigenvectors required to have negative eigenvalues: R13 D11 D23 D27 D17 1 -0.69052 0.24772 -0.24563 0.22171 -0.20285 D9 D24 D28 D20 R19 1 0.20217 -0.19567 0.18980 -0.17586 0.15615 RFO step: Lambda0=6.779237872D-06 Lambda=-4.76260467D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01703476 RMS(Int)= 0.00008074 Iteration 2 RMS(Cart)= 0.00013138 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54410 0.00005 0.00000 -0.00019 -0.00019 2.54391 R2 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R3 2.05057 0.00000 0.00000 -0.00006 -0.00006 2.05051 R4 2.80555 0.00043 0.00000 0.00141 0.00140 2.80695 R5 2.79394 0.00014 0.00000 0.00109 0.00109 2.79503 R6 2.53560 0.00001 0.00000 0.00009 0.00009 2.53568 R7 2.80281 0.00004 0.00000 0.00049 0.00049 2.80330 R8 2.04970 -0.00001 0.00000 -0.00008 -0.00008 2.04961 R9 2.05045 0.00000 0.00000 -0.00005 -0.00005 2.05040 R10 2.68955 -0.00008 0.00000 0.00083 0.00083 2.69039 R11 2.05316 0.00002 0.00000 0.00006 0.00006 2.05322 R12 2.69000 0.00000 0.00000 0.00041 0.00042 2.69041 R13 3.51821 0.00050 0.00000 -0.00275 -0.00275 3.51546 R14 2.05063 -0.00003 0.00000 -0.00019 -0.00019 2.05044 R15 2.60092 0.00052 0.00000 0.00006 0.00007 2.60098 R16 2.04837 -0.00001 0.00000 0.00003 0.00003 2.04840 R17 2.05116 0.00000 0.00000 0.00001 0.00001 2.05117 R18 2.80212 0.00003 0.00000 0.00019 0.00019 2.80231 R19 2.95874 0.00020 0.00000 0.00234 0.00234 2.96108 A1 2.13016 0.00001 0.00000 0.00111 0.00111 2.13127 A2 2.11377 -0.00001 0.00000 -0.00045 -0.00045 2.11332 A3 2.03926 0.00000 0.00000 -0.00067 -0.00067 2.03859 A4 2.16962 -0.00007 0.00000 0.00158 0.00159 2.17121 A5 2.11981 -0.00012 0.00000 -0.00161 -0.00160 2.11821 A6 1.99134 0.00021 0.00000 0.00065 0.00060 1.99194 A7 2.20169 -0.00010 0.00000 0.00082 0.00083 2.20251 A8 1.97284 0.00014 0.00000 0.00096 0.00092 1.97375 A9 2.10806 -0.00004 0.00000 -0.00153 -0.00152 2.10654 A10 2.12792 0.00001 0.00000 0.00135 0.00135 2.12927 A11 2.11494 0.00000 0.00000 -0.00056 -0.00056 2.11437 A12 2.04018 -0.00001 0.00000 -0.00077 -0.00077 2.03941 A13 2.07708 -0.00036 0.00000 -0.00363 -0.00367 2.07342 A14 2.02709 0.00017 0.00000 -0.00078 -0.00080 2.02629 A15 2.06308 0.00014 0.00000 -0.00073 -0.00074 2.06234 A16 2.03994 -0.00046 0.00000 -0.00009 -0.00011 2.03983 A17 1.67362 -0.00029 0.00000 -0.00141 -0.00140 1.67221 A18 2.03024 0.00038 0.00000 0.00005 0.00006 2.03030 A19 1.81675 0.00081 0.00000 0.00293 0.00294 1.81969 A20 2.07006 -0.00001 0.00000 -0.00040 -0.00039 2.06967 A21 1.72272 -0.00036 0.00000 -0.00083 -0.00083 1.72189 A22 2.03005 0.00032 0.00000 0.00038 0.00037 2.03042 A23 2.10802 -0.00019 0.00000 -0.00038 -0.00038 2.10764 A24 2.12731 -0.00012 0.00000 0.00028 0.00028 2.12759 A25 2.06746 0.00008 0.00000 -0.00018 -0.00019 2.06727 A26 2.08806 -0.00006 0.00000 0.00047 0.00047 2.08853 A27 2.10524 0.00001 0.00000 0.00062 0.00063 2.10587 A28 1.97005 0.00003 0.00000 0.00006 0.00006 1.97012 A29 2.06337 0.00035 0.00000 -0.00065 -0.00065 2.06272 D1 0.00551 0.00007 0.00000 -0.00051 -0.00051 0.00500 D2 -3.05714 -0.00022 0.00000 -0.01068 -0.01067 -3.06781 D3 -3.13645 0.00011 0.00000 0.00030 0.00030 -3.13615 D4 0.08408 -0.00017 0.00000 -0.00987 -0.00986 0.07422 D5 0.33564 -0.00006 0.00000 -0.03487 -0.03488 0.30076 D6 -2.84326 -0.00010 0.00000 -0.02725 -0.02726 -2.87053 D7 -2.87971 0.00020 0.00000 -0.02546 -0.02547 -2.90518 D8 0.22457 0.00016 0.00000 -0.01784 -0.01785 0.20672 D9 -2.76178 0.00017 0.00000 0.02658 0.02656 -2.73522 D10 -0.12721 0.00010 0.00000 0.01602 0.01601 -0.11119 D11 0.45123 -0.00008 0.00000 0.01733 0.01732 0.46855 D12 3.08581 -0.00015 0.00000 0.00676 0.00677 3.09258 D13 0.05505 -0.00010 0.00000 -0.00211 -0.00211 0.05294 D14 -3.10555 -0.00007 0.00000 -0.00106 -0.00106 -3.10661 D15 -3.04657 -0.00007 0.00000 -0.01032 -0.01032 -3.05688 D16 0.07601 -0.00003 0.00000 -0.00927 -0.00926 0.06675 D17 -0.80059 0.00002 0.00000 0.00871 0.00871 -0.79188 D18 1.10304 0.00065 0.00000 0.01127 0.01127 1.11432 D19 2.89647 0.00018 0.00000 0.00960 0.00960 2.90607 D20 2.30593 -0.00002 0.00000 0.01592 0.01591 2.32184 D21 -2.07362 0.00062 0.00000 0.01848 0.01848 -2.05514 D22 -0.28020 0.00014 0.00000 0.01681 0.01680 -0.26339 D23 -0.61311 0.00006 0.00000 -0.00555 -0.00554 -0.61864 D24 2.75292 -0.00004 0.00000 -0.01013 -0.01012 2.74280 D25 3.04589 0.00013 0.00000 0.00527 0.00527 3.05116 D26 0.12873 0.00002 0.00000 0.00069 0.00068 0.12942 D27 0.68137 0.00000 0.00000 0.00376 0.00376 0.68512 D28 -2.65816 0.00007 0.00000 0.00531 0.00531 -2.65285 D29 -1.13786 0.00005 0.00000 0.00374 0.00374 -1.13413 D30 1.80579 0.00011 0.00000 0.00529 0.00529 1.81108 D31 -3.02872 -0.00004 0.00000 0.00300 0.00299 -3.02573 D32 -0.08507 0.00003 0.00000 0.00455 0.00455 -0.08052 D33 -1.38317 0.00058 0.00000 0.00675 0.00676 -1.37641 D34 0.70491 0.00020 0.00000 0.00694 0.00693 0.71184 D35 2.84355 0.00032 0.00000 0.00718 0.00718 2.85073 D36 0.03136 -0.00002 0.00000 -0.00458 -0.00458 0.02679 D37 2.94624 0.00008 0.00000 0.00002 0.00003 2.94627 D38 -2.90992 -0.00008 0.00000 -0.00607 -0.00607 -2.91599 D39 0.00495 0.00002 0.00000 -0.00146 -0.00146 0.00349 D40 -1.62069 0.00039 0.00000 -0.00523 -0.00523 -1.62592 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.066993 0.001800 NO RMS Displacement 0.017048 0.001200 NO Predicted change in Energy=-2.057023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705787 2.117412 0.065470 2 6 0 1.104464 0.939987 0.319010 3 6 0 1.576326 -0.371222 -0.195209 4 6 0 2.795310 -0.636365 -0.689447 5 1 0 2.595026 2.189554 -0.550521 6 6 0 -0.159220 0.870017 1.084417 7 6 0 0.555608 -1.441745 -0.082459 8 1 0 3.581939 0.110069 -0.710102 9 6 0 -0.145600 -1.534808 1.153091 10 6 0 -0.491589 -0.343834 1.749994 11 1 0 -0.543156 -2.483579 1.494796 12 1 0 -1.177700 -0.324964 2.590861 13 1 0 1.316905 3.044472 0.473805 14 1 0 3.043163 -1.620267 -1.073871 15 8 0 -2.866442 0.046485 -0.184016 16 16 0 -1.558200 0.511092 -0.705255 17 8 0 -0.667302 -0.659221 -1.245586 18 1 0 0.750242 -2.352753 -0.638794 19 1 0 -0.509053 1.803836 1.515833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346180 0.000000 3 C 2.505596 1.485376 0.000000 4 C 3.056181 2.522069 1.341826 0.000000 5 H 1.084156 2.130558 2.778772 2.836412 0.000000 6 C 2.464244 1.479067 2.488018 3.760988 3.464112 7 C 3.743313 2.476907 1.483441 2.456285 4.191019 8 H 2.854975 2.808152 2.125851 1.084608 2.307320 9 C 4.236657 2.895335 2.477271 3.584843 4.927900 10 C 3.704566 2.498659 2.839161 4.103676 4.608429 11 H 5.316938 3.977176 3.436622 4.396416 5.989130 12 H 4.545030 3.459723 3.917777 5.161609 5.515845 13 H 1.085084 2.120837 3.490249 4.133690 1.847625 14 H 4.130002 3.500511 2.117493 1.085024 3.871623 15 O 5.025561 4.101156 4.462375 5.725136 5.878325 16 S 3.718587 2.884935 3.296039 4.502217 4.482239 17 O 3.880735 2.853872 2.494013 3.507064 4.386504 18 H 4.625087 3.447463 2.192179 2.670367 4.903425 19 H 2.665971 2.186792 3.465162 4.662259 3.748854 6 7 8 9 10 6 C 0.000000 7 C 2.686414 0.000000 8 H 4.218304 3.458431 0.000000 9 C 2.405844 1.423705 4.480141 0.000000 10 C 1.423691 2.379057 4.780349 1.376380 0.000000 11 H 3.400356 2.186420 5.348364 1.083964 2.155527 12 H 2.175926 3.376121 5.808595 2.143860 1.085432 13 H 2.698156 4.584228 3.891367 4.854911 4.047212 14 H 4.595104 2.683785 1.848424 3.890357 4.700848 15 O 3.100997 3.733038 6.470119 3.419258 3.087503 16 S 2.299761 2.944424 5.155761 3.103964 2.810125 17 O 2.832955 1.860301 4.351391 2.606238 3.017258 18 H 3.766009 1.085047 3.753544 2.163889 3.359198 19 H 1.086518 3.771185 4.955790 3.377903 2.160468 11 12 13 14 15 11 H 0.000000 12 H 2.502723 0.000000 13 H 5.921283 4.696603 0.000000 14 H 4.495002 5.737923 5.209132 0.000000 15 O 3.823257 3.269522 5.188550 6.204300 0.000000 16 S 3.852090 3.421718 4.009292 5.084399 1.482919 17 O 3.294449 3.884658 4.539904 3.836750 2.541883 18 H 2.498439 4.273121 5.539767 2.446082 4.363894 19 H 4.287602 2.476805 2.441132 5.572189 3.396329 16 17 18 19 16 S 0.000000 17 O 1.566936 0.000000 18 H 3.678985 2.290345 0.000000 19 H 2.775811 3.703664 4.848244 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 1.806407 2.041516 0.060204 2 6 0 1.161987 0.887331 0.314724 3 6 0 1.591861 -0.442461 -0.188470 4 6 0 2.804930 -0.752933 -0.670724 5 1 0 2.702820 2.079001 -0.548429 6 6 0 -0.109816 0.865979 1.069510 7 6 0 0.533267 -1.475890 -0.078931 8 1 0 3.617429 -0.034667 -0.688493 9 6 0 -0.181223 -1.537425 1.150969 10 6 0 -0.490229 -0.331745 1.738568 11 1 0 -0.614728 -2.469755 1.494210 12 1 0 -1.182356 -0.284146 2.573347 13 1 0 1.446869 2.983902 0.460264 14 1 0 3.021333 -1.747047 -1.047796 15 8 0 -2.833437 0.130829 -0.217978 16 16 0 -1.505318 0.546367 -0.730302 17 8 0 -0.651513 -0.657457 -1.256719 18 1 0 0.700502 -2.396247 -0.628751 19 1 0 -0.430290 1.813879 1.492952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6242996 0.9053385 0.8272916 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.7904821255 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.73D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007502 -0.000092 0.001363 Ang= 0.87 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585715. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.176652365 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0066 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 0.000003585 -0.000013353 0.000021333 2 6 -0.000021072 -0.000001362 -0.000059006 3 6 0.000015426 0.000002610 0.000023732 4 6 -0.000014745 0.000002957 -0.000010204 5 1 -0.000004230 0.000006527 -0.000004090 6 6 0.000078256 -0.000009165 0.000033785 7 6 -0.000028006 0.000021566 -0.000018922 8 1 0.000005677 -0.000006017 0.000003400 9 6 -0.000023689 0.000013047 0.000005885 10 6 -0.000048384 -0.000036002 -0.000032791 11 1 0.000013681 -0.000003012 0.000009953 12 1 0.000004286 -0.000006000 0.000005381 13 1 0.000007116 0.000001383 0.000000260 14 1 0.000004956 0.000003364 -0.000001712 15 8 0.000011826 0.000001522 -0.000004508 16 16 -0.000095686 0.000137890 0.000076449 17 8 0.000118327 -0.000124304 -0.000003636 18 1 0.000004674 0.000005785 -0.000012833 19 1 -0.000031995 0.000002562 -0.000032475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137890 RMS 0.000039006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173531 RMS 0.000026104 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03279 0.00485 0.01179 0.01521 0.01573 Eigenvalues --- 0.01928 0.02128 0.02499 0.02661 0.02750 Eigenvalues --- 0.03133 0.03216 0.03425 0.03511 0.06516 Eigenvalues --- 0.07739 0.10512 0.10810 0.11192 0.11366 Eigenvalues --- 0.11427 0.11490 0.12085 0.12580 0.14796 Eigenvalues --- 0.17164 0.18267 0.19110 0.19486 0.20875 Eigenvalues --- 0.25626 0.27622 0.30277 0.31400 0.34407 Eigenvalues --- 0.34856 0.35168 0.35315 0.36317 0.37072 Eigenvalues --- 0.37432 0.37573 0.37884 0.40810 0.45223 Eigenvalues --- 0.47844 0.51250 0.60350 0.61681 0.76556 Eigenvalues --- 0.94110 Eigenvectors required to have negative eigenvalues: R13 D11 D23 D27 D9 1 -0.67010 0.26105 -0.25498 0.21495 0.20872 D24 D17 D28 D20 R19 1 -0.20002 -0.19242 0.18245 -0.17069 0.16019 RFO step: Lambda0=1.649235640D-07 Lambda=-2.29949654D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033432 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54391 0.00000 0.00000 0.00000 0.00000 2.54392 R2 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R3 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R4 2.80695 -0.00003 0.00000 -0.00007 -0.00007 2.80689 R5 2.79503 -0.00001 0.00000 -0.00007 -0.00007 2.79497 R6 2.53568 0.00000 0.00000 0.00001 0.00001 2.53570 R7 2.80330 -0.00001 0.00000 -0.00008 -0.00008 2.80321 R8 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R9 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R10 2.69039 0.00002 0.00000 -0.00012 -0.00012 2.69027 R11 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R12 2.69041 0.00000 0.00000 -0.00019 -0.00019 2.69023 R13 3.51546 -0.00006 0.00000 0.00119 0.00119 3.51665 R14 2.05044 0.00000 0.00000 0.00001 0.00001 2.05045 R15 2.60098 -0.00004 0.00000 0.00009 0.00009 2.60107 R16 2.04840 0.00000 0.00000 0.00000 0.00000 2.04840 R17 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R18 2.80231 -0.00001 0.00000 -0.00007 -0.00007 2.80224 R19 2.96108 0.00017 0.00000 -0.00002 -0.00002 2.96106 A1 2.13127 0.00000 0.00000 0.00001 0.00001 2.13128 A2 2.11332 0.00000 0.00000 0.00004 0.00004 2.11336 A3 2.03859 -0.00001 0.00000 -0.00005 -0.00005 2.03854 A4 2.17121 0.00001 0.00000 0.00000 0.00000 2.17122 A5 2.11821 0.00000 0.00000 -0.00002 -0.00002 2.11819 A6 1.99194 -0.00001 0.00000 0.00002 0.00002 1.99196 A7 2.20251 0.00001 0.00000 -0.00003 -0.00003 2.20248 A8 1.97375 -0.00002 0.00000 0.00006 0.00006 1.97381 A9 2.10654 0.00001 0.00000 -0.00003 -0.00003 2.10651 A10 2.12927 0.00000 0.00000 0.00001 0.00001 2.12929 A11 2.11437 0.00000 0.00000 0.00003 0.00003 2.11441 A12 2.03941 -0.00001 0.00000 -0.00005 -0.00005 2.03936 A13 2.07342 0.00003 0.00000 0.00033 0.00033 2.07375 A14 2.02629 -0.00001 0.00000 0.00016 0.00016 2.02646 A15 2.06234 -0.00001 0.00000 0.00015 0.00015 2.06249 A16 2.03983 0.00004 0.00000 0.00028 0.00028 2.04012 A17 1.67221 -0.00002 0.00000 -0.00028 -0.00028 1.67194 A18 2.03030 -0.00002 0.00000 -0.00005 -0.00005 2.03025 A19 1.81969 -0.00004 0.00000 -0.00036 -0.00036 1.81933 A20 2.06967 -0.00001 0.00000 0.00017 0.00017 2.06984 A21 1.72189 0.00004 0.00000 -0.00010 -0.00010 1.72178 A22 2.03042 -0.00002 0.00000 0.00004 0.00004 2.03045 A23 2.10764 0.00001 0.00000 0.00003 0.00003 2.10768 A24 2.12759 0.00000 0.00000 -0.00004 -0.00004 2.12755 A25 2.06727 -0.00001 0.00000 0.00005 0.00005 2.06732 A26 2.08853 0.00001 0.00000 0.00002 0.00002 2.08855 A27 2.10587 0.00000 0.00000 -0.00003 -0.00003 2.10584 A28 1.97012 -0.00001 0.00000 0.00005 0.00005 1.97017 A29 2.06272 -0.00005 0.00000 0.00001 0.00001 2.06274 D1 0.00500 0.00000 0.00000 0.00033 0.00033 0.00534 D2 -3.06781 0.00001 0.00000 0.00024 0.00024 -3.06758 D3 -3.13615 0.00000 0.00000 0.00014 0.00014 -3.13602 D4 0.07422 0.00000 0.00000 0.00004 0.00004 0.07426 D5 0.30076 -0.00001 0.00000 0.00013 0.00013 0.30089 D6 -2.87053 0.00000 0.00000 0.00018 0.00018 -2.87035 D7 -2.90518 -0.00002 0.00000 0.00022 0.00022 -2.90496 D8 0.20672 0.00000 0.00000 0.00027 0.00027 0.20699 D9 -2.73522 -0.00001 0.00000 -0.00081 -0.00081 -2.73603 D10 -0.11119 0.00002 0.00000 0.00050 0.00050 -0.11069 D11 0.46855 -0.00001 0.00000 -0.00090 -0.00090 0.46765 D12 3.09258 0.00003 0.00000 0.00041 0.00041 3.09299 D13 0.05294 0.00001 0.00000 0.00024 0.00024 0.05319 D14 -3.10661 0.00001 0.00000 0.00006 0.00006 -3.10655 D15 -3.05688 0.00000 0.00000 0.00019 0.00019 -3.05669 D16 0.06675 -0.00001 0.00000 0.00001 0.00001 0.06676 D17 -0.79188 -0.00001 0.00000 0.00038 0.00038 -0.79150 D18 1.11432 -0.00005 0.00000 -0.00011 -0.00011 1.11421 D19 2.90607 -0.00002 0.00000 -0.00038 -0.00038 2.90568 D20 2.32184 0.00001 0.00000 0.00043 0.00043 2.32227 D21 -2.05514 -0.00004 0.00000 -0.00006 -0.00006 -2.05520 D22 -0.26339 -0.00001 0.00000 -0.00034 -0.00034 -0.26373 D23 -0.61864 0.00001 0.00000 0.00086 0.00086 -0.61778 D24 2.74280 0.00001 0.00000 0.00066 0.00066 2.74345 D25 3.05116 -0.00002 0.00000 -0.00048 -0.00048 3.05068 D26 0.12942 -0.00002 0.00000 -0.00068 -0.00068 0.12873 D27 0.68512 0.00001 0.00000 -0.00049 -0.00049 0.68463 D28 -2.65285 0.00000 0.00000 -0.00031 -0.00031 -2.65316 D29 -1.13413 0.00004 0.00000 -0.00006 -0.00006 -1.13419 D30 1.81108 0.00003 0.00000 0.00012 0.00012 1.81120 D31 -3.02573 0.00002 0.00000 0.00022 0.00022 -3.02551 D32 -0.08052 0.00001 0.00000 0.00040 0.00040 -0.08012 D33 -1.37641 -0.00001 0.00000 0.00002 0.00002 -1.37639 D34 0.71184 0.00002 0.00000 0.00014 0.00014 0.71198 D35 2.85073 0.00001 0.00000 0.00016 0.00016 2.85089 D36 0.02679 -0.00001 0.00000 -0.00014 -0.00014 0.02665 D37 2.94627 0.00000 0.00000 0.00007 0.00007 2.94634 D38 -2.91599 0.00000 0.00000 -0.00033 -0.00033 -2.91632 D39 0.00349 0.00000 0.00000 -0.00012 -0.00012 0.00338 D40 -1.62592 0.00000 0.00000 -0.00013 -0.00013 -1.62605 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001397 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.251133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3462 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4791 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3418 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4834 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,14) 1.085 -DE/DX = 0.0 ! ! R10 R(6,10) 1.4237 -DE/DX = 0.0 ! ! R11 R(6,19) 1.0865 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4237 -DE/DX = 0.0 ! ! R13 R(7,17) 1.8603 -DE/DX = -0.0001 ! ! R14 R(7,18) 1.085 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3764 -DE/DX = 0.0 ! ! R16 R(9,11) 1.084 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0854 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4829 -DE/DX = 0.0 ! ! R19 R(16,17) 1.5669 -DE/DX = 0.0002 ! ! A1 A(2,1,5) 122.113 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.0845 -DE/DX = 0.0 ! ! A3 A(5,1,13) 116.8025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4012 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.3646 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.1296 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.1947 -DE/DX = 0.0 ! ! A8 A(2,3,7) 113.0876 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6959 -DE/DX = 0.0 ! ! A10 A(3,4,8) 121.9984 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.1447 -DE/DX = 0.0 ! ! A12 A(8,4,14) 116.8494 -DE/DX = 0.0 ! ! A13 A(2,6,10) 118.798 -DE/DX = 0.0 ! ! A14 A(2,6,19) 116.0981 -DE/DX = 0.0 ! ! A15 A(10,6,19) 118.1635 -DE/DX = 0.0 ! ! A16 A(3,7,9) 116.8737 -DE/DX = 0.0 ! ! A17 A(3,7,17) 95.8107 -DE/DX = 0.0 ! ! A18 A(3,7,18) 116.3276 -DE/DX = 0.0 ! ! A19 A(9,7,17) 104.2605 -DE/DX = 0.0 ! ! A20 A(9,7,18) 118.5831 -DE/DX = 0.0 ! ! A21 A(17,7,18) 98.6568 -DE/DX = 0.0 ! ! A22 A(7,9,10) 116.3344 -DE/DX = 0.0 ! ! A23 A(7,9,11) 120.759 -DE/DX = 0.0 ! ! A24 A(10,9,11) 121.902 -DE/DX = 0.0 ! ! A25 A(6,10,9) 118.4459 -DE/DX = 0.0 ! ! A26 A(6,10,12) 119.664 -DE/DX = 0.0 ! ! A27 A(9,10,12) 120.6573 -DE/DX = 0.0 ! ! A28 A(15,16,17) 112.8795 -DE/DX = 0.0 ! ! A29 A(7,17,16) 118.1853 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.2866 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -175.7726 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.6883 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) 4.2525 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 17.2323 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -164.4691 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -166.4545 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 11.8442 -DE/DX = 0.0 ! ! D9 D(1,2,6,10) -156.7165 -DE/DX = 0.0 ! ! D10 D(1,2,6,19) -6.3708 -DE/DX = 0.0 ! ! D11 D(3,2,6,10) 26.8459 -DE/DX = 0.0 ! ! D12 D(3,2,6,19) 177.1916 -DE/DX = 0.0 ! ! D13 D(2,3,4,8) 3.0333 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -177.9957 -DE/DX = 0.0 ! ! D15 D(7,3,4,8) -175.1465 -DE/DX = 0.0 ! ! D16 D(7,3,4,14) 3.8245 -DE/DX = 0.0 ! ! D17 D(2,3,7,9) -45.3714 -DE/DX = 0.0 ! ! D18 D(2,3,7,17) 63.8457 -DE/DX = -0.0001 ! ! D19 D(2,3,7,18) 166.5053 -DE/DX = 0.0 ! ! D20 D(4,3,7,9) 133.0319 -DE/DX = 0.0 ! ! D21 D(4,3,7,17) -117.751 -DE/DX = 0.0 ! ! D22 D(4,3,7,18) -15.0914 -DE/DX = 0.0 ! ! D23 D(2,6,10,9) -35.4457 -DE/DX = 0.0 ! ! D24 D(2,6,10,12) 157.1506 -DE/DX = 0.0 ! ! D25 D(19,6,10,9) 174.8187 -DE/DX = 0.0 ! ! D26 D(19,6,10,12) 7.415 -DE/DX = 0.0 ! ! D27 D(3,7,9,10) 39.2546 -DE/DX = 0.0 ! ! D28 D(3,7,9,11) -151.9974 -DE/DX = 0.0 ! ! D29 D(17,7,9,10) -64.9808 -DE/DX = 0.0 ! ! D30 D(17,7,9,11) 103.7672 -DE/DX = 0.0 ! ! D31 D(18,7,9,10) -173.3615 -DE/DX = 0.0 ! ! D32 D(18,7,9,11) -4.6135 -DE/DX = 0.0 ! ! D33 D(3,7,17,16) -78.8626 -DE/DX = 0.0 ! ! D34 D(9,7,17,16) 40.7854 -DE/DX = 0.0 ! ! D35 D(18,7,17,16) 163.335 -DE/DX = 0.0 ! ! D36 D(7,9,10,6) 1.5347 -DE/DX = 0.0 ! ! D37 D(7,9,10,12) 168.8087 -DE/DX = 0.0 ! ! D38 D(11,9,10,6) -167.074 -DE/DX = 0.0 ! ! D39 D(11,9,10,12) 0.2001 -DE/DX = 0.0 ! ! D40 D(15,16,17,7) -93.1585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705787 2.117412 0.065470 2 6 0 1.104464 0.939987 0.319010 3 6 0 1.576326 -0.371222 -0.195209 4 6 0 2.795310 -0.636365 -0.689447 5 1 0 2.595026 2.189554 -0.550521 6 6 0 -0.159220 0.870017 1.084417 7 6 0 0.555608 -1.441745 -0.082459 8 1 0 3.581939 0.110069 -0.710102 9 6 0 -0.145600 -1.534808 1.153091 10 6 0 -0.491589 -0.343834 1.749994 11 1 0 -0.543156 -2.483579 1.494796 12 1 0 -1.177700 -0.324964 2.590861 13 1 0 1.316905 3.044472 0.473805 14 1 0 3.043163 -1.620267 -1.073871 15 8 0 -2.866442 0.046485 -0.184016 16 16 0 -1.558200 0.511092 -0.705255 17 8 0 -0.667302 -0.659221 -1.245586 18 1 0 0.750242 -2.352753 -0.638794 19 1 0 -0.509053 1.803836 1.515833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346180 0.000000 3 C 2.505596 1.485376 0.000000 4 C 3.056181 2.522069 1.341826 0.000000 5 H 1.084156 2.130558 2.778772 2.836412 0.000000 6 C 2.464244 1.479067 2.488018 3.760988 3.464112 7 C 3.743313 2.476907 1.483441 2.456285 4.191019 8 H 2.854975 2.808152 2.125851 1.084608 2.307320 9 C 4.236657 2.895335 2.477271 3.584843 4.927900 10 C 3.704566 2.498659 2.839161 4.103676 4.608429 11 H 5.316938 3.977176 3.436622 4.396416 5.989130 12 H 4.545030 3.459723 3.917777 5.161609 5.515845 13 H 1.085084 2.120837 3.490249 4.133690 1.847625 14 H 4.130002 3.500511 2.117493 1.085024 3.871623 15 O 5.025561 4.101156 4.462375 5.725136 5.878325 16 S 3.718587 2.884935 3.296039 4.502217 4.482239 17 O 3.880735 2.853872 2.494013 3.507064 4.386504 18 H 4.625087 3.447463 2.192179 2.670367 4.903425 19 H 2.665971 2.186792 3.465162 4.662259 3.748854 6 7 8 9 10 6 C 0.000000 7 C 2.686414 0.000000 8 H 4.218304 3.458431 0.000000 9 C 2.405844 1.423705 4.480141 0.000000 10 C 1.423691 2.379057 4.780349 1.376380 0.000000 11 H 3.400356 2.186420 5.348364 1.083964 2.155527 12 H 2.175926 3.376121 5.808595 2.143860 1.085432 13 H 2.698156 4.584228 3.891367 4.854911 4.047212 14 H 4.595104 2.683785 1.848424 3.890357 4.700848 15 O 3.100997 3.733038 6.470119 3.419258 3.087503 16 S 2.299761 2.944424 5.155761 3.103964 2.810125 17 O 2.832955 1.860301 4.351391 2.606238 3.017258 18 H 3.766009 1.085047 3.753544 2.163889 3.359198 19 H 1.086518 3.771185 4.955790 3.377903 2.160468 11 12 13 14 15 11 H 0.000000 12 H 2.502723 0.000000 13 H 5.921283 4.696603 0.000000 14 H 4.495002 5.737923 5.209132 0.000000 15 O 3.823257 3.269522 5.188550 6.204300 0.000000 16 S 3.852090 3.421718 4.009292 5.084399 1.482919 17 O 3.294449 3.884658 4.539904 3.836750 2.541883 18 H 2.498439 4.273121 5.539767 2.446082 4.363894 19 H 4.287602 2.476805 2.441132 5.572189 3.396329 16 17 18 19 16 S 0.000000 17 O 1.566936 0.000000 18 H 3.678985 2.290345 0.000000 19 H 2.775811 3.703664 4.848244 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 1.806407 2.041516 0.060204 2 6 0 1.161987 0.887331 0.314724 3 6 0 1.591861 -0.442461 -0.188470 4 6 0 2.804930 -0.752933 -0.670724 5 1 0 2.702820 2.079001 -0.548429 6 6 0 -0.109816 0.865979 1.069510 7 6 0 0.533267 -1.475890 -0.078931 8 1 0 3.617429 -0.034667 -0.688493 9 6 0 -0.181223 -1.537425 1.150969 10 6 0 -0.490229 -0.331745 1.738568 11 1 0 -0.614728 -2.469755 1.494210 12 1 0 -1.182356 -0.284146 2.573347 13 1 0 1.446869 2.983902 0.460264 14 1 0 3.021333 -1.747047 -1.047796 15 8 0 -2.833437 0.130829 -0.217978 16 16 0 -1.505318 0.546367 -0.730302 17 8 0 -0.651513 -0.657457 -1.256719 18 1 0 0.700502 -2.396247 -0.628751 19 1 0 -0.430290 1.813879 1.492952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6242996 0.9053385 0.8272916 ********************************************************************** 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) (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) (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) (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) (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) (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) (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 -- -89.01893 -19.17253 -19.13368 -10.25869 -10.22444 Alpha occ. eigenvalues -- -10.22147 -10.22001 -10.21865 -10.20706 -10.20188 Alpha occ. eigenvalues -- -10.19774 -8.05921 -6.02397 -6.02121 -6.01802 Alpha occ. eigenvalues -- -1.06307 -0.97954 -0.87897 -0.80173 -0.79106 Alpha occ. eigenvalues -- -0.71482 -0.67415 -0.62042 -0.61287 -0.57316 Alpha occ. eigenvalues -- -0.52310 -0.49725 -0.48909 -0.47495 -0.44699 Alpha occ. eigenvalues -- -0.44115 -0.43496 -0.42529 -0.42128 -0.40169 Alpha occ. eigenvalues -- -0.36908 -0.36044 -0.35412 -0.33140 -0.31327 Alpha occ. eigenvalues -- -0.28709 -0.27219 -0.26606 -0.21314 Alpha virt. eigenvalues -- -0.06967 -0.06000 -0.00093 0.03377 0.07515 Alpha virt. eigenvalues -- 0.08317 0.10181 0.10466 0.11018 0.12644 Alpha virt. eigenvalues -- 0.14582 0.16027 0.16337 0.18425 0.19564 Alpha virt. eigenvalues -- 0.24092 0.24545 0.26937 0.29403 0.32165 Alpha virt. eigenvalues -- 0.32886 0.36769 0.38284 0.39739 0.41411 Alpha virt. eigenvalues -- 0.42942 0.44686 0.46996 0.49903 0.50674 Alpha virt. eigenvalues -- 0.53011 0.54664 0.55623 0.57052 0.58612 Alpha virt. eigenvalues -- 0.60222 0.62002 0.63361 0.64627 0.65521 Alpha virt. eigenvalues -- 0.67237 0.68748 0.69871 0.72251 0.75449 Alpha virt. eigenvalues -- 0.76998 0.78415 0.79089 0.80239 0.81686 Alpha virt. eigenvalues -- 0.82542 0.82781 0.86376 0.88003 0.88584 Alpha virt. eigenvalues -- 0.89505 0.91307 0.92423 0.94909 0.95570 Alpha virt. eigenvalues -- 0.96663 0.99654 1.00795 1.03442 1.06238 Alpha virt. eigenvalues -- 1.06966 1.10796 1.13416 1.14915 1.17048 Alpha virt. eigenvalues -- 1.17792 1.19625 1.21868 1.27638 1.30253 Alpha virt. eigenvalues -- 1.32126 1.33374 1.40006 1.41695 1.42506 Alpha virt. eigenvalues -- 1.43777 1.47327 1.49230 1.53689 1.57727 Alpha virt. eigenvalues -- 1.59386 1.64691 1.69377 1.73871 1.76104 Alpha virt. eigenvalues -- 1.77942 1.82075 1.82380 1.83395 1.84630 Alpha virt. eigenvalues -- 1.85124 1.86707 1.88492 1.90510 1.92478 Alpha virt. eigenvalues -- 1.96230 1.97529 1.98444 2.00028 2.02197 Alpha virt. eigenvalues -- 2.04784 2.06730 2.07217 2.11914 2.12631 Alpha virt. eigenvalues -- 2.14894 2.17070 2.21053 2.22880 2.24444 Alpha virt. eigenvalues -- 2.25876 2.27909 2.31734 2.35485 2.38367 Alpha virt. eigenvalues -- 2.40164 2.42745 2.43304 2.45716 2.48320 Alpha virt. eigenvalues -- 2.49421 2.53294 2.53579 2.54818 2.56621 Alpha virt. eigenvalues -- 2.57736 2.60096 2.64860 2.66147 2.68585 Alpha virt. eigenvalues -- 2.69729 2.72129 2.75161 2.78660 2.79820 Alpha virt. eigenvalues -- 2.90558 2.92360 2.94706 3.00570 3.05162 Alpha virt. eigenvalues -- 3.19759 3.24307 3.28693 3.31746 3.39275 Alpha virt. eigenvalues -- 3.42861 3.52261 3.65908 3.71221 3.73906 Alpha virt. eigenvalues -- 3.93582 4.01037 4.17162 4.24212 4.29444 Alpha virt. eigenvalues -- 4.35303 4.50010 4.52864 4.63650 4.88694 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.01893 -19.17253 -19.13368 -10.25869 -10.22444 1 1 C 1S 0.00001 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0.000000 0.000002 6 C -0.045883 -0.000045 -0.053933 0.384601 0.004049 -0.038189 7 C 5.029991 0.005861 0.435199 -0.026183 -0.040503 0.004320 8 H 0.005861 0.581908 -0.000222 -0.000019 0.000004 0.000000 9 C 0.435199 -0.000222 4.893011 0.568451 0.379409 -0.036129 10 C -0.026183 -0.000019 0.568451 4.849534 -0.036124 0.376724 11 H -0.040503 0.000004 0.379409 -0.036124 0.584634 -0.005987 12 H 0.004320 0.000000 -0.036129 0.376724 -0.005987 0.579367 13 H -0.000191 -0.000114 -0.000010 0.000286 0.000000 -0.000008 14 H -0.010181 -0.040861 0.000285 0.000028 -0.000024 0.000000 15 O -0.000685 0.000000 0.003589 0.003619 0.000012 0.000545 16 S -0.013906 -0.000050 -0.021058 -0.024216 -0.000213 0.000744 17 O 0.066786 -0.000052 -0.025516 -0.019908 0.001094 -0.000074 18 H 0.383279 0.000021 -0.040568 0.005922 -0.005920 -0.000157 19 H 0.000513 -0.000007 0.005281 -0.034474 -0.000155 -0.005534 13 14 15 16 17 18 1 C 0.365763 0.000129 0.000021 0.001977 -0.000804 -0.000134 2 C -0.018765 0.004907 0.001179 -0.033853 0.004867 0.004986 3 C 0.005269 -0.016729 0.000154 -0.002540 -0.036499 -0.041657 4 C 0.000135 0.364278 0.000000 0.000219 -0.001404 -0.007195 5 H -0.041623 -0.000115 0.000000 -0.000168 -0.000015 -0.000008 6 C -0.010878 -0.000215 -0.026490 0.081003 -0.000581 0.000493 7 C -0.000191 -0.010181 -0.000685 -0.013906 0.066786 0.383279 8 H -0.000114 -0.040861 0.000000 -0.000050 -0.000052 0.000021 9 C -0.000010 0.000285 0.003589 -0.021058 -0.025516 -0.040568 10 C 0.000286 0.000028 0.003619 -0.024216 -0.019908 0.005922 11 H 0.000000 -0.000024 0.000012 -0.000213 0.001094 -0.005920 12 H -0.000008 0.000000 0.000545 0.000744 -0.000074 -0.000157 13 H 0.588612 0.000002 0.000000 0.000329 -0.000004 0.000003 14 H 0.000002 0.584395 0.000000 -0.000002 0.000113 0.005692 15 O 0.000000 0.000000 8.303292 0.283881 -0.037385 -0.000051 16 S 0.000329 -0.000002 0.283881 14.804916 0.092608 0.000284 17 O -0.000004 0.000113 -0.037385 0.092608 8.510471 -0.012316 18 H 0.000003 0.005692 -0.000051 0.000284 -0.012316 0.585902 19 H 0.005621 0.000002 0.000288 -0.013029 0.000770 0.000007 19 1 C -0.007883 2 C -0.032532 3 C 0.004431 4 C -0.000104 5 H 0.000019 6 C 0.374840 7 C 0.000513 8 H -0.000007 9 C 0.005281 10 C -0.034474 11 H -0.000155 12 H -0.005534 13 H 0.005621 14 H 0.000002 15 O 0.000288 16 S -0.013029 17 O 0.000770 18 H 0.000007 19 H 0.588321 Mulliken charges: 1 1 C -0.295521 2 C 0.179446 3 C 0.211213 4 C -0.297295 5 H 0.107655 6 C -0.348163 7 C -0.058492 8 H 0.110072 9 C -0.051912 10 C -0.011715 11 H 0.116060 12 H 0.120795 13 H 0.105571 14 H 0.108293 15 O -0.531970 16 S 0.843072 17 O -0.542152 18 H 0.121417 19 H 0.113626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082295 2 C 0.179446 3 C 0.211213 4 C -0.078930 6 C -0.234537 7 C 0.062925 9 C 0.064147 10 C 0.109080 15 O -0.531970 16 S 0.843072 17 O -0.542152 Electronic spatial extent (au): = 1618.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5352 Y= 0.0956 Z= 1.5601 Tot= 3.8653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8837 YY= -62.0318 ZZ= -69.8055 XY= -1.2487 XZ= -4.6596 YZ= -0.1224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3100 YY= 7.5419 ZZ= -0.2318 XY= -1.2487 XZ= -4.6596 YZ= -0.1224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9864 YYY= -5.9315 ZZZ= -0.0266 XYY= -2.1436 XXY= 1.6795 XXZ= -9.6122 XZZ= -14.9566 YZZ= 0.2862 YYZ= -0.1381 XYZ= 4.0515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.2149 YYYY= -523.3091 ZZZZ= -399.4611 XXXY= 3.6150 XXXZ= -21.8196 YYYX= -2.1465 YYYZ= 11.3272 ZZZX= -4.3275 ZZZY= -1.6497 XXYY= -273.5037 XXZZ= -252.0190 YYZZ= -159.8462 XXYZ= -0.9878 YYXZ= -10.9417 ZZXY= -3.0247 N-N= 7.177904821255D+02 E-N=-3.452337828712D+03 KE= 8.525107794679D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.018925 120.980571 2 O -19.172526 29.028948 3 O -19.133676 29.029836 4 O -10.258690 15.891221 5 O -10.224439 15.886272 6 O -10.221471 15.880678 7 O -10.220006 15.882927 8 O -10.218649 15.881784 9 O -10.207062 15.880778 10 O -10.201875 15.879799 11 O -10.197743 15.879903 12 O -8.059215 18.516101 13 O -6.023972 17.500387 14 O -6.021211 17.518739 15 O -6.018017 17.522820 16 O -1.063072 2.647046 17 O -0.979539 2.823419 18 O -0.878973 1.551504 19 O -0.801735 1.588036 20 O -0.791056 1.586612 21 O -0.714819 1.645376 22 O -0.674146 1.496874 23 O -0.620418 2.567793 24 O -0.612866 1.504649 25 O -0.573157 1.572387 26 O -0.523095 1.089625 27 O -0.497254 1.214288 28 O -0.489086 1.432373 29 O -0.474946 1.555864 30 O -0.446990 1.400299 31 O -0.441147 2.171995 32 O -0.434962 1.267450 33 O -0.425294 1.484690 34 O -0.421279 1.704783 35 O -0.401687 1.456956 36 O -0.369084 1.459574 37 O -0.360437 1.511708 38 O -0.354118 1.566389 39 O -0.331400 1.738466 40 O -0.313271 1.836482 41 O -0.287091 2.008303 42 O -0.272193 1.940269 43 O -0.266062 1.703490 44 O -0.213144 1.567922 45 V -0.069674 1.555323 46 V -0.059997 2.246728 47 V -0.000931 1.658567 48 V 0.033772 1.703357 49 V 0.075147 2.039089 50 V 0.083173 1.062501 51 V 0.101809 2.331959 52 V 0.104660 1.124250 53 V 0.110179 1.064429 54 V 0.126438 1.656620 55 V 0.145815 1.295297 56 V 0.160268 1.141688 57 V 0.163375 1.174132 58 V 0.184248 1.287790 59 V 0.195644 1.221494 60 V 0.240919 1.729303 61 V 0.245446 1.785888 62 V 0.269372 1.463624 63 V 0.294026 1.941532 64 V 0.321650 1.429892 65 V 0.328863 1.587276 66 V 0.367689 2.428363 67 V 0.382843 1.739769 68 V 0.397389 1.837015 69 V 0.414113 2.803032 70 V 0.429423 2.102326 71 V 0.446862 1.892095 72 V 0.469965 1.701090 73 V 0.499027 1.984871 74 V 0.506739 1.994463 75 V 0.530113 2.013604 76 V 0.546637 2.049280 77 V 0.556228 2.200780 78 V 0.570518 2.375391 79 V 0.586125 2.433670 80 V 0.602224 2.174745 81 V 0.620019 2.277038 82 V 0.633611 2.406557 83 V 0.646270 2.384874 84 V 0.655211 2.157237 85 V 0.672369 2.481865 86 V 0.687478 2.413462 87 V 0.698714 2.488783 88 V 0.722508 2.591291 89 V 0.754486 2.389990 90 V 0.769982 2.388512 91 V 0.784150 2.573230 92 V 0.790887 2.525987 93 V 0.802386 2.670758 94 V 0.816858 2.544051 95 V 0.825417 2.556947 96 V 0.827809 2.434257 97 V 0.863758 2.480732 98 V 0.880030 2.558188 99 V 0.885837 2.509129 100 V 0.895049 2.474251 101 V 0.913072 2.568921 102 V 0.924233 2.500641 103 V 0.949090 2.617007 104 V 0.955700 2.526663 105 V 0.966629 2.832256 106 V 0.996543 2.478615 107 V 1.007949 2.917018 108 V 1.034416 2.827574 109 V 1.062380 2.643974 110 V 1.069658 2.909137 111 V 1.107958 2.872590 112 V 1.134164 2.860984 113 V 1.149152 2.697734 114 V 1.170476 2.346481 115 V 1.177921 3.115937 116 V 1.196254 2.592573 117 V 1.218684 2.702582 118 V 1.276376 2.705577 119 V 1.302527 2.685394 120 V 1.321264 2.641792 121 V 1.333743 2.525946 122 V 1.400061 2.727010 123 V 1.416953 2.882522 124 V 1.425062 2.585175 125 V 1.437774 2.574977 126 V 1.473269 2.577004 127 V 1.492300 2.712587 128 V 1.536890 2.814406 129 V 1.577272 3.011708 130 V 1.593859 2.830705 131 V 1.646915 2.860634 132 V 1.693766 3.019039 133 V 1.738706 3.047106 134 V 1.761039 2.953895 135 V 1.779420 2.947338 136 V 1.820747 2.904977 137 V 1.823798 2.986653 138 V 1.833948 2.988241 139 V 1.846301 3.087791 140 V 1.851240 3.110352 141 V 1.867067 3.186377 142 V 1.884924 3.196836 143 V 1.905104 3.210413 144 V 1.924784 3.166978 145 V 1.962299 3.236746 146 V 1.975285 3.235963 147 V 1.984438 3.261935 148 V 2.000281 3.149879 149 V 2.021967 3.125938 150 V 2.047837 3.162834 151 V 2.067296 3.360494 152 V 2.072166 3.330897 153 V 2.119144 3.420588 154 V 2.126307 3.300507 155 V 2.148937 3.405149 156 V 2.170700 3.486814 157 V 2.210533 3.439978 158 V 2.228804 3.424127 159 V 2.244438 3.471752 160 V 2.258763 3.331005 161 V 2.279091 3.539682 162 V 2.317340 3.699515 163 V 2.354848 3.523342 164 V 2.383673 3.542710 165 V 2.401640 3.393806 166 V 2.427450 3.649462 167 V 2.433036 3.771511 168 V 2.457160 3.662844 169 V 2.483197 3.572733 170 V 2.494215 3.876593 171 V 2.532943 3.746518 172 V 2.535788 3.832071 173 V 2.548183 3.897187 174 V 2.566212 3.962393 175 V 2.577365 3.704329 176 V 2.600963 4.053594 177 V 2.648599 4.038504 178 V 2.661466 4.019293 179 V 2.685854 4.209095 180 V 2.697294 4.225254 181 V 2.721293 4.195459 182 V 2.751608 4.285291 183 V 2.786596 3.948179 184 V 2.798204 4.900464 185 V 2.905585 4.321538 186 V 2.923597 4.522217 187 V 2.947056 4.457505 188 V 3.005700 4.544977 189 V 3.051622 4.750430 190 V 3.197592 4.789023 191 V 3.243073 4.996791 192 V 3.286928 5.059755 193 V 3.317460 5.093532 194 V 3.392755 5.220592 195 V 3.428613 5.266186 196 V 3.522612 5.278533 197 V 3.659078 5.446771 198 V 3.712208 8.849847 199 V 3.739058 7.008113 200 V 3.935820 11.131944 201 V 4.010369 11.794688 202 V 4.171616 10.157134 203 V 4.242120 10.032449 204 V 4.294441 10.328780 205 V 4.353031 9.988675 206 V 4.500096 10.111491 207 V 4.528644 10.148887 208 V 4.636498 10.357914 209 V 4.886937 11.008648 Total kinetic energy from orbitals= 8.525107794679D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d,p)|C8H8O2S1|AD5215|0 5-Dec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=con nectivity gfprint integral=grid=ultrafine pop=full||Title Card Require d||0,1|C,1.7057867876,2.1174115219,0.0654697663|C,1.1044639518,0.93998 6909,0.3190100577|C,1.5763256153,-0.3712220688,-0.1952085112|C,2.79531 0314,-0.6363647512,-0.6894472073|H,2.5950260322,2.1895541538,-0.550520 6342|C,-0.1592196848,0.8700167661,1.0844173761|C,0.5556082724,-1.44174 51617,-0.0824585368|H,3.581939496,0.1100688873,-0.7101017343|C,-0.1456 003182,-1.534808477,1.1530907352|C,-0.4915889218,-0.3438338431,1.74999 41508|H,-0.5431557664,-2.4835793304,1.4947959495|H,-1.177699549,-0.324 9641391,2.5908614065|H,1.3169053771,3.0444715181,0.4738050403|H,3.0431 633417,-1.6202672178,-1.0738713771|O,-2.8664422102,0.0464848528,-0.184 0161446|S,-1.5581999644,0.5110918397,-0.7052549498|O,-0.6673022032,-0. 6592209744,-1.2455863595|H,0.7502417662,-2.3527533858,-0.6387937048|H, -0.5090533363,1.8038359007,1.5158326768||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-858.1766524|RMSD=6.030e-009|RMSF=3.901e-005|Dipole=1.3939522 ,0.08319,0.6021933|Quadrupole=-5.4157496,5.5305227,-0.1147731,-1.29687 7,-3.4204133,-0.1713086|PG=C01 [X(C8H8O2S1)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 21 minutes 7.0 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 11:59:39 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7057867876,2.1174115219,0.0654697663 C,0,1.1044639518,0.939986909,0.3190100577 C,0,1.5763256153,-0.3712220688,-0.1952085112 C,0,2.795310314,-0.6363647512,-0.6894472073 H,0,2.5950260322,2.1895541538,-0.5505206342 C,0,-0.1592196848,0.8700167661,1.0844173761 C,0,0.5556082724,-1.4417451617,-0.0824585368 H,0,3.581939496,0.1100688873,-0.7101017343 C,0,-0.1456003182,-1.534808477,1.1530907352 C,0,-0.4915889218,-0.3438338431,1.7499941508 H,0,-0.5431557664,-2.4835793304,1.4947959495 H,0,-1.177699549,-0.3249641391,2.5908614065 H,0,1.3169053771,3.0444715181,0.4738050403 H,0,3.0431633417,-1.6202672178,-1.0738713771 O,0,-2.8664422102,0.0464848528,-0.1840161446 S,0,-1.5581999644,0.5110918397,-0.7052549498 O,0,-0.6673022032,-0.6592209744,-1.2455863595 H,0,0.7502417662,-2.3527533858,-0.6387937048 H,0,-0.5090533363,1.8038359007,1.5158326768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3462 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4854 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4791 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3418 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4834 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.085 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.4237 calculate D2E/DX2 analytically ! ! R11 R(6,19) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4237 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.8603 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.085 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3764 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.084 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0854 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4829 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5669 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.113 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 121.0845 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 116.8025 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4012 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.3646 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.1296 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 126.1947 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 113.0876 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.6959 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 121.9984 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.1447 calculate D2E/DX2 analytically ! ! A12 A(8,4,14) 116.8494 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 118.798 calculate D2E/DX2 analytically ! ! A14 A(2,6,19) 116.0981 calculate D2E/DX2 analytically ! ! A15 A(10,6,19) 118.1635 calculate D2E/DX2 analytically ! ! A16 A(3,7,9) 116.8737 calculate D2E/DX2 analytically ! ! A17 A(3,7,17) 95.8107 calculate D2E/DX2 analytically ! ! A18 A(3,7,18) 116.3276 calculate D2E/DX2 analytically ! ! A19 A(9,7,17) 104.2605 calculate D2E/DX2 analytically ! ! A20 A(9,7,18) 118.5831 calculate D2E/DX2 analytically ! ! A21 A(17,7,18) 98.6568 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 116.3344 calculate D2E/DX2 analytically ! ! A23 A(7,9,11) 120.759 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 121.902 calculate D2E/DX2 analytically ! ! A25 A(6,10,9) 118.4459 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 119.664 calculate D2E/DX2 analytically ! ! A27 A(9,10,12) 120.6573 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 112.8795 calculate D2E/DX2 analytically ! ! A29 A(7,17,16) 118.1853 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.2866 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -175.7726 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.6883 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,6) 4.2525 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 17.2323 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -164.4691 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -166.4545 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 11.8442 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,10) -156.7165 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,19) -6.3708 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,10) 26.8459 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,19) 177.1916 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,8) 3.0333 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -177.9957 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,8) -175.1465 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,14) 3.8245 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,9) -45.3714 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,17) 63.8457 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,18) 166.5053 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,9) 133.0319 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,17) -117.751 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,18) -15.0914 calculate D2E/DX2 analytically ! ! D23 D(2,6,10,9) -35.4457 calculate D2E/DX2 analytically ! ! D24 D(2,6,10,12) 157.1506 calculate D2E/DX2 analytically ! ! D25 D(19,6,10,9) 174.8187 calculate D2E/DX2 analytically ! ! D26 D(19,6,10,12) 7.415 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,10) 39.2546 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,11) -151.9974 calculate D2E/DX2 analytically ! ! D29 D(17,7,9,10) -64.9808 calculate D2E/DX2 analytically ! ! D30 D(17,7,9,11) 103.7672 calculate D2E/DX2 analytically ! ! D31 D(18,7,9,10) -173.3615 calculate D2E/DX2 analytically ! ! D32 D(18,7,9,11) -4.6135 calculate D2E/DX2 analytically ! ! D33 D(3,7,17,16) -78.8626 calculate D2E/DX2 analytically ! ! D34 D(9,7,17,16) 40.7854 calculate D2E/DX2 analytically ! ! D35 D(18,7,17,16) 163.335 calculate D2E/DX2 analytically ! ! D36 D(7,9,10,6) 1.5347 calculate D2E/DX2 analytically ! ! D37 D(7,9,10,12) 168.8087 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,6) -167.074 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,12) 0.2001 calculate D2E/DX2 analytically ! ! D40 D(15,16,17,7) -93.1585 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 1.705787 2.117412 0.065470 2 6 0 1.104464 0.939987 0.319010 3 6 0 1.576326 -0.371222 -0.195209 4 6 0 2.795310 -0.636365 -0.689447 5 1 0 2.595026 2.189554 -0.550521 6 6 0 -0.159220 0.870017 1.084417 7 6 0 0.555608 -1.441745 -0.082459 8 1 0 3.581939 0.110069 -0.710102 9 6 0 -0.145600 -1.534808 1.153091 10 6 0 -0.491589 -0.343834 1.749994 11 1 0 -0.543156 -2.483579 1.494796 12 1 0 -1.177700 -0.324964 2.590861 13 1 0 1.316905 3.044472 0.473805 14 1 0 3.043163 -1.620267 -1.073871 15 8 0 -2.866442 0.046485 -0.184016 16 16 0 -1.558200 0.511092 -0.705255 17 8 0 -0.667302 -0.659221 -1.245586 18 1 0 0.750242 -2.352753 -0.638794 19 1 0 -0.509053 1.803836 1.515833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346180 0.000000 3 C 2.505596 1.485376 0.000000 4 C 3.056181 2.522069 1.341826 0.000000 5 H 1.084156 2.130558 2.778772 2.836412 0.000000 6 C 2.464244 1.479067 2.488018 3.760988 3.464112 7 C 3.743313 2.476907 1.483441 2.456285 4.191019 8 H 2.854975 2.808152 2.125851 1.084608 2.307320 9 C 4.236657 2.895335 2.477271 3.584843 4.927900 10 C 3.704566 2.498659 2.839161 4.103676 4.608429 11 H 5.316938 3.977176 3.436622 4.396416 5.989130 12 H 4.545030 3.459723 3.917777 5.161609 5.515845 13 H 1.085084 2.120837 3.490249 4.133690 1.847625 14 H 4.130002 3.500511 2.117493 1.085024 3.871623 15 O 5.025561 4.101156 4.462375 5.725136 5.878325 16 S 3.718587 2.884935 3.296039 4.502217 4.482239 17 O 3.880735 2.853872 2.494013 3.507064 4.386504 18 H 4.625087 3.447463 2.192179 2.670367 4.903425 19 H 2.665971 2.186792 3.465162 4.662259 3.748854 6 7 8 9 10 6 C 0.000000 7 C 2.686414 0.000000 8 H 4.218304 3.458431 0.000000 9 C 2.405844 1.423705 4.480141 0.000000 10 C 1.423691 2.379057 4.780349 1.376380 0.000000 11 H 3.400356 2.186420 5.348364 1.083964 2.155527 12 H 2.175926 3.376121 5.808595 2.143860 1.085432 13 H 2.698156 4.584228 3.891367 4.854911 4.047212 14 H 4.595104 2.683785 1.848424 3.890357 4.700848 15 O 3.100997 3.733038 6.470119 3.419258 3.087503 16 S 2.299761 2.944424 5.155761 3.103964 2.810125 17 O 2.832955 1.860301 4.351391 2.606238 3.017258 18 H 3.766009 1.085047 3.753544 2.163889 3.359198 19 H 1.086518 3.771185 4.955790 3.377903 2.160468 11 12 13 14 15 11 H 0.000000 12 H 2.502723 0.000000 13 H 5.921283 4.696603 0.000000 14 H 4.495002 5.737923 5.209132 0.000000 15 O 3.823257 3.269522 5.188550 6.204300 0.000000 16 S 3.852090 3.421718 4.009292 5.084399 1.482919 17 O 3.294449 3.884658 4.539904 3.836750 2.541883 18 H 2.498439 4.273121 5.539767 2.446082 4.363894 19 H 4.287602 2.476805 2.441132 5.572189 3.396329 16 17 18 19 16 S 0.000000 17 O 1.566936 0.000000 18 H 3.678985 2.290345 0.000000 19 H 2.775811 3.703664 4.848244 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 1.806407 2.041516 0.060204 2 6 0 1.161987 0.887331 0.314724 3 6 0 1.591861 -0.442461 -0.188470 4 6 0 2.804930 -0.752933 -0.670724 5 1 0 2.702820 2.079001 -0.548429 6 6 0 -0.109816 0.865979 1.069510 7 6 0 0.533267 -1.475890 -0.078931 8 1 0 3.617429 -0.034667 -0.688493 9 6 0 -0.181223 -1.537425 1.150969 10 6 0 -0.490229 -0.331745 1.738568 11 1 0 -0.614728 -2.469755 1.494210 12 1 0 -1.182356 -0.284146 2.573347 13 1 0 1.446869 2.983902 0.460264 14 1 0 3.021333 -1.747047 -1.047796 15 8 0 -2.833437 0.130829 -0.217978 16 16 0 -1.505318 0.546367 -0.730302 17 8 0 -0.651513 -0.657457 -1.256719 18 1 0 0.700502 -2.396247 -0.628751 19 1 0 -0.430290 1.813879 1.492952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6242996 0.9053385 0.8272916 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.413614393992 3.857906115373 0.113768929105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.413614393992 3.857906115373 0.113768929105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.413614393992 3.857906115373 0.113768929105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.413614393992 3.857906115373 0.113768929105 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.195837137989 1.676812631860 0.594742394812 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.195837137989 1.676812631860 0.594742394812 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.195837137989 1.676812631860 0.594742394812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.195837137989 1.676812631860 0.594742394812 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.008181097845 -0.836130057587 -0.356157607867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.008181097845 -0.836130057587 -0.356157607867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.008181097845 -0.836130057587 -0.356157607867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.008181097845 -0.836130057587 -0.356157607867 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.300548612240 -1.422836249901 -1.267484016365 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.300548612240 -1.422836249901 -1.267484016365 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.300548612240 -1.422836249901 -1.267484016365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.300548612240 -1.422836249901 -1.267484016365 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.107588892451 3.928743270759 -1.036381004718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.107588892451 3.928743270759 -1.036381004718 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 5.107588892451 3.928743270759 -1.036381004718 0.1100000000D+01 0.1000000000D+01 Atom C6 Shell 20 S 6 bf 66 - 66 -0.207521900300 1.636462592377 2.021081547786 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 21 SP 3 bf 67 - 70 -0.207521900300 1.636462592377 2.021081547786 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 22 SP 1 bf 71 - 74 -0.207521900300 1.636462592377 2.021081547786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 23 D 1 bf 75 - 80 -0.207521900300 1.636462592377 2.021081547786 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 24 S 6 bf 81 - 81 1.007728082256 -2.789027992538 -0.149157751344 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 25 SP 3 bf 82 - 85 1.007728082256 -2.789027992538 -0.149157751344 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 26 SP 1 bf 86 - 89 1.007728082256 -2.789027992538 -0.149157751344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 27 D 1 bf 90 - 95 1.007728082256 -2.789027992538 -0.149157751344 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 6.835949308203 -0.065511889581 -1.301064068142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 6.835949308203 -0.065511889581 -1.301064068142 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 6.835949308203 -0.065511889581 -1.301064068142 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 31 S 6 bf 101 - 101 -0.342462762447 -2.905313002571 2.175015944224 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 32 SP 3 bf 102 - 105 -0.342462762447 -2.905313002571 2.175015944224 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 33 SP 1 bf 106 - 109 -0.342462762447 -2.905313002571 2.175015944224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 34 D 1 bf 110 - 115 -0.342462762447 -2.905313002571 2.175015944224 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 35 S 6 bf 116 - 116 -0.926398196414 -0.626907444493 3.285417992179 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 36 SP 3 bf 117 - 120 -0.926398196414 -0.626907444493 3.285417992179 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 37 SP 1 bf 121 - 124 -0.926398196414 -0.626907444493 3.285417992179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 38 D 1 bf 125 - 130 -0.926398196414 -0.626907444493 3.285417992179 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 131 - 131 -1.161667506779 -4.667160124919 2.823648531971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 132 - 132 -1.161667506779 -4.667160124919 2.823648531971 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 41 P 1 bf 133 - 135 -1.161667506779 -4.667160124919 2.823648531971 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 136 - 136 -2.234328630660 -0.536957598374 4.862921872063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 43 S 1 bf 137 - 137 -2.234328630660 -0.536957598374 4.862921872063 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 44 P 1 bf 138 - 140 -2.234328630660 -0.536957598374 4.862921872063 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 45 S 3 bf 141 - 141 2.734185456535 5.638757191128 0.869772497992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 46 S 1 bf 142 - 142 2.734185456535 5.638757191128 0.869772497992 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 47 P 1 bf 143 - 145 2.734185456535 5.638757191128 0.869772497992 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 48 S 3 bf 146 - 146 5.709491951049 -3.301439730091 -1.980047904007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 49 S 1 bf 147 - 147 5.709491951049 -3.301439730091 -1.980047904007 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 50 P 1 bf 148 - 150 5.709491951049 -3.301439730091 -1.980047904007 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 51 S 6 bf 151 - 151 -5.354419275083 0.247231034267 -0.411919365892 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 52 SP 3 bf 152 - 155 -5.354419275083 0.247231034267 -0.411919365892 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 53 SP 1 bf 156 - 159 -5.354419275083 0.247231034267 -0.411919365892 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 54 D 1 bf 160 - 165 -5.354419275083 0.247231034267 -0.411919365892 0.8000000000D+00 0.1000000000D+01 Atom S16 Shell 55 S 6 bf 166 - 166 -2.844637902601 1.032483804363 -1.380070256147 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S16 Shell 56 SP 6 bf 167 - 170 -2.844637902601 1.032483804363 -1.380070256147 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S16 Shell 57 SP 3 bf 171 - 174 -2.844637902601 1.032483804363 -1.380070256147 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S16 Shell 58 SP 1 bf 175 - 178 -2.844637902601 1.032483804363 -1.380070256147 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S16 Shell 59 D 1 bf 179 - 184 -2.844637902601 1.032483804363 -1.380070256147 0.6500000000D+00 0.1000000000D+01 Atom O17 Shell 60 S 6 bf 185 - 185 -1.231180451033 -1.242412846390 -2.374854813004 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 61 SP 3 bf 186 - 189 -1.231180451033 -1.242412846390 -2.374854813004 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 62 SP 1 bf 190 - 193 -1.231180451033 -1.242412846390 -2.374854813004 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 63 D 1 bf 194 - 199 -1.231180451033 -1.242412846390 -2.374854813004 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 64 S 3 bf 200 - 200 1.323756582870 -4.528251098970 -1.188166918653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 65 S 1 bf 201 - 201 1.323756582870 -4.528251098970 -1.188166918653 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 66 P 1 bf 202 - 204 1.323756582870 -4.528251098970 -1.188166918653 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 67 S 3 bf 205 - 205 -0.813130594088 3.427734052117 2.821269927844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 68 S 1 bf 206 - 206 -0.813130594088 3.427734052117 2.821269927844 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 69 P 1 bf 207 - 209 -0.813130594088 3.427734052117 2.821269927844 0.1100000000D+01 0.1000000000D+01 There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.7904821255 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.73D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=245585715. 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(RB3LYP) = -858.176652365 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 209 NOA= 44 NOB= 44 NVA= 165 NVB= 165 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. Keep R1 ints in memory in canonical form, NReq=245440640. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.21D-14 1.67D-09 XBig12= 2.29D+02 9.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.21D-14 1.67D-09 XBig12= 5.29D+01 1.14D+00. 57 vectors produced by pass 2 Test12= 1.21D-14 1.67D-09 XBig12= 1.05D+00 1.72D-01. 57 vectors produced by pass 3 Test12= 1.21D-14 1.67D-09 XBig12= 7.55D-03 1.47D-02. 57 vectors produced by pass 4 Test12= 1.21D-14 1.67D-09 XBig12= 1.95D-05 7.97D-04. 51 vectors produced by pass 5 Test12= 1.21D-14 1.67D-09 XBig12= 2.65D-08 1.87D-05. 8 vectors produced by pass 6 Test12= 1.21D-14 1.67D-09 XBig12= 2.75D-11 5.25D-07. 3 vectors produced by pass 7 Test12= 1.21D-14 1.67D-09 XBig12= 2.50D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 60 vectors. Isotropic polarizability for W= 0.000000 112.28 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) (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) (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) (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) (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) (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) (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 -- -89.01893 -19.17253 -19.13368 -10.25869 -10.22444 Alpha occ. eigenvalues -- -10.22147 -10.22001 -10.21865 -10.20706 -10.20188 Alpha occ. eigenvalues -- -10.19774 -8.05921 -6.02397 -6.02121 -6.01802 Alpha occ. eigenvalues -- -1.06307 -0.97954 -0.87897 -0.80173 -0.79106 Alpha occ. eigenvalues -- -0.71482 -0.67415 -0.62042 -0.61287 -0.57316 Alpha occ. eigenvalues -- -0.52310 -0.49725 -0.48909 -0.47495 -0.44699 Alpha occ. eigenvalues -- -0.44115 -0.43496 -0.42529 -0.42128 -0.40169 Alpha occ. eigenvalues -- -0.36908 -0.36044 -0.35412 -0.33140 -0.31327 Alpha occ. eigenvalues -- -0.28709 -0.27219 -0.26606 -0.21314 Alpha virt. eigenvalues -- -0.06967 -0.06000 -0.00093 0.03377 0.07515 Alpha virt. eigenvalues -- 0.08317 0.10181 0.10466 0.11018 0.12644 Alpha virt. eigenvalues -- 0.14582 0.16027 0.16337 0.18425 0.19564 Alpha virt. eigenvalues -- 0.24092 0.24545 0.26937 0.29403 0.32165 Alpha virt. eigenvalues -- 0.32886 0.36769 0.38284 0.39739 0.41411 Alpha virt. eigenvalues -- 0.42942 0.44686 0.46996 0.49903 0.50674 Alpha virt. eigenvalues -- 0.53011 0.54664 0.55623 0.57052 0.58612 Alpha virt. eigenvalues -- 0.60222 0.62002 0.63361 0.64627 0.65521 Alpha virt. eigenvalues -- 0.67237 0.68748 0.69871 0.72251 0.75449 Alpha virt. eigenvalues -- 0.76998 0.78415 0.79089 0.80239 0.81686 Alpha virt. eigenvalues -- 0.82542 0.82781 0.86376 0.88003 0.88584 Alpha virt. eigenvalues -- 0.89505 0.91307 0.92423 0.94909 0.95570 Alpha virt. eigenvalues -- 0.96663 0.99654 1.00795 1.03442 1.06238 Alpha virt. eigenvalues -- 1.06966 1.10796 1.13416 1.14915 1.17048 Alpha virt. eigenvalues -- 1.17792 1.19625 1.21868 1.27638 1.30253 Alpha virt. eigenvalues -- 1.32126 1.33374 1.40006 1.41695 1.42506 Alpha virt. eigenvalues -- 1.43777 1.47327 1.49230 1.53689 1.57727 Alpha virt. eigenvalues -- 1.59386 1.64691 1.69377 1.73871 1.76104 Alpha virt. eigenvalues -- 1.77942 1.82075 1.82380 1.83395 1.84630 Alpha virt. eigenvalues -- 1.85124 1.86707 1.88492 1.90510 1.92478 Alpha virt. eigenvalues -- 1.96230 1.97529 1.98444 2.00028 2.02197 Alpha virt. eigenvalues -- 2.04784 2.06730 2.07217 2.11914 2.12631 Alpha virt. eigenvalues -- 2.14894 2.17070 2.21053 2.22880 2.24444 Alpha virt. eigenvalues -- 2.25876 2.27909 2.31734 2.35485 2.38367 Alpha virt. eigenvalues -- 2.40164 2.42745 2.43304 2.45716 2.48320 Alpha virt. eigenvalues -- 2.49421 2.53294 2.53579 2.54818 2.56621 Alpha virt. eigenvalues -- 2.57736 2.60096 2.64860 2.66147 2.68585 Alpha virt. eigenvalues -- 2.69729 2.72129 2.75161 2.78660 2.79820 Alpha virt. eigenvalues -- 2.90558 2.92360 2.94706 3.00570 3.05162 Alpha virt. eigenvalues -- 3.19759 3.24307 3.28693 3.31746 3.39275 Alpha virt. eigenvalues -- 3.42861 3.52261 3.65908 3.71221 3.73906 Alpha virt. eigenvalues -- 3.93582 4.01037 4.17162 4.24212 4.29444 Alpha virt. eigenvalues -- 4.35303 4.50010 4.52864 4.63650 4.88694 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.01893 -19.17253 -19.13368 -10.25869 -10.22444 1 1 C 1S 0.00001 0.00000 0.00001 -0.00005 0.00047 2 2S 0.00002 0.00001 0.00002 -0.00016 -0.00015 3 2PX -0.00002 0.00002 -0.00001 0.00001 0.00001 4 2PY 0.00000 0.00002 0.00001 0.00005 -0.00004 5 2PZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 6 3S -0.00027 -0.00003 -0.00037 -0.00058 0.00303 7 3PX 0.00006 0.00010 0.00003 -0.00058 -0.00009 8 3PY 0.00007 -0.00001 0.00014 0.00033 -0.00144 9 3PZ 0.00002 -0.00007 -0.00001 0.00040 -0.00013 10 4XX 0.00002 -0.00002 0.00002 -0.00001 0.00000 11 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00010 12 4ZZ 0.00003 -0.00001 0.00002 -0.00008 -0.00004 13 4XY 0.00000 -0.00001 0.00000 0.00005 -0.00002 14 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00005 16 2 C 1S 0.00001 0.00000 0.00002 0.00001 0.03469 17 2S 0.00007 -0.00006 0.00008 -0.00001 0.00147 18 2PX 0.00002 -0.00002 -0.00003 0.00001 0.00016 19 2PY -0.00001 -0.00005 -0.00001 0.00009 0.00001 20 2PZ 0.00000 -0.00002 -0.00003 0.00003 -0.00022 21 3S -0.00045 0.00073 -0.00059 -0.00415 0.00638 22 3PX 0.00025 -0.00032 0.00051 0.00370 -0.00557 23 3PY 0.00026 -0.00005 0.00046 0.00126 -0.00345 24 3PZ -0.00006 0.00008 0.00004 -0.00185 0.00307 25 4XX -0.00002 0.00002 0.00001 -0.00002 -0.00058 26 4YY 0.00000 0.00002 0.00003 0.00003 -0.00039 27 4ZZ 0.00001 0.00003 0.00005 -0.00006 -0.00049 28 4XY -0.00001 0.00005 0.00000 -0.00003 0.00006 29 4XZ -0.00001 0.00000 0.00000 0.00003 0.00014 30 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00001 31 3 C 1S 0.00001 0.00005 0.00000 0.00398 0.00126 32 2S 0.00004 0.00024 -0.00001 -0.00016 0.00017 33 2PX -0.00002 -0.00008 -0.00001 0.00001 0.00009 34 2PY 0.00000 0.00000 0.00001 0.00016 -0.00004 35 2PZ 0.00000 -0.00004 0.00001 -0.00003 -0.00002 36 3S 0.00001 -0.00119 0.00038 0.00829 -0.00435 37 3PX 0.00009 0.00089 -0.00018 -0.00748 0.00364 38 3PY 0.00013 0.00026 0.00010 -0.00392 0.00125 39 3PZ 0.00010 -0.00006 0.00004 0.00179 -0.00141 40 4XX 0.00001 0.00001 0.00002 0.00003 -0.00016 41 4YY 0.00002 0.00006 0.00001 -0.00025 0.00001 42 4ZZ 0.00003 0.00010 0.00000 -0.00012 -0.00003 43 4XY -0.00001 -0.00002 -0.00001 -0.00014 -0.00001 44 4XZ -0.00001 -0.00004 0.00000 -0.00002 0.00000 45 4YZ 0.00000 0.00002 -0.00001 0.00001 -0.00001 46 4 C 1S 0.00000 -0.00001 0.00000 -0.00004 -0.00002 47 2S 0.00001 -0.00003 0.00001 -0.00021 -0.00011 48 2PX 0.00000 0.00003 0.00000 0.00006 0.00002 49 2PY 0.00000 0.00001 0.00000 0.00005 -0.00002 50 2PZ 0.00000 0.00001 0.00000 -0.00004 0.00002 51 3S -0.00002 -0.00013 0.00001 0.00301 -0.00095 52 3PX 0.00001 -0.00013 0.00003 -0.00080 0.00002 53 3PY -0.00005 -0.00024 -0.00004 0.00142 -0.00053 54 3PZ -0.00005 -0.00015 0.00000 0.00066 -0.00010 55 4XX 0.00000 -0.00002 -0.00001 -0.00007 0.00003 56 4YY 0.00000 -0.00002 0.00000 0.00007 -0.00004 57 4ZZ 0.00000 -0.00002 0.00000 -0.00011 -0.00003 58 4XY 0.00000 0.00000 0.00000 -0.00005 0.00002 59 4XZ 0.00001 0.00001 0.00000 -0.00001 -0.00005 60 4YZ 0.00000 0.00001 0.00000 0.00006 0.00000 61 5 H 1S 0.00000 0.00000 0.00001 0.00003 -0.00010 62 2S 0.00001 -0.00007 0.00003 0.00038 -0.00014 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 66 6 C 1S -0.00004 -0.00001 -0.00006 -0.00051 0.99179 67 2S -0.00022 -0.00008 -0.00026 -0.00107 0.05071 68 2PX -0.00001 0.00001 0.00005 0.00006 -0.00016 69 2PY 0.00003 0.00001 0.00002 0.00022 -0.00038 70 2PZ 0.00001 -0.00004 0.00002 0.00025 -0.00038 71 3S 0.00090 -0.00027 0.00169 0.00892 -0.02580 72 3PX 0.00011 -0.00044 -0.00027 0.00212 -0.00217 73 3PY -0.00043 0.00034 -0.00064 -0.00424 0.00590 74 3PZ -0.00017 -0.00003 -0.00037 -0.00205 0.00258 75 4XX -0.00001 -0.00002 -0.00005 -0.00026 -0.00882 76 4YY -0.00005 -0.00003 -0.00008 -0.00016 -0.00846 77 4ZZ 0.00001 0.00002 -0.00006 -0.00033 -0.00870 78 4XY 0.00002 0.00000 0.00003 0.00004 -0.00005 79 4XZ 0.00004 0.00004 0.00002 -0.00017 -0.00005 80 4YZ 0.00000 0.00002 0.00000 -0.00004 0.00014 81 7 C 1S 0.00001 0.00004 0.00000 0.99340 0.00005 82 2S 0.00006 -0.00003 0.00005 0.05128 -0.00111 83 2PX 0.00001 0.00005 0.00002 -0.00042 0.00012 84 2PY 0.00000 -0.00005 0.00000 0.00065 -0.00025 85 2PZ 0.00002 0.00000 0.00000 -0.00013 -0.00002 86 3S -0.00016 0.00021 -0.00051 -0.03107 0.00894 87 3PX 0.00017 0.00057 0.00013 0.00077 -0.00047 88 3PY -0.00010 0.00064 -0.00011 -0.00794 0.00404 89 3PZ -0.00019 0.00091 -0.00019 -0.00344 0.00258 90 4XX -0.00002 0.00010 -0.00002 -0.00862 -0.00022 91 4YY -0.00001 0.00010 -0.00002 -0.00819 -0.00026 92 4ZZ 0.00000 0.00012 -0.00001 -0.00847 -0.00022 93 4XY 0.00003 0.00002 0.00000 -0.00008 0.00009 94 4XZ 0.00000 0.00000 0.00000 -0.00024 -0.00008 95 4YZ 0.00001 -0.00002 -0.00001 0.00032 0.00001 96 8 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00003 97 2S 0.00000 0.00013 -0.00001 -0.00027 0.00021 98 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 99 3PY 0.00000 -0.00001 0.00000 -0.00001 -0.00001 100 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 101 9 C 1S 0.00001 0.00002 -0.00003 0.00418 0.00088 102 2S 0.00003 0.00012 -0.00012 -0.00055 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55 4XX -0.00248 56 4YY -0.00615 57 4ZZ -0.02174 58 4XY 0.00959 59 4XZ 0.00471 60 4YZ 0.00226 61 5 H 1S 0.53313 62 2S 0.34624 63 3PX 0.00641 64 3PY 0.00206 65 3PZ 0.00451 66 6 C 1S 1.99264 67 2S 0.69002 68 2PX 0.66066 69 2PY 0.74708 70 2PZ 0.63213 71 3S 0.70043 72 3PX 0.30022 73 3PY 0.25914 74 3PZ 0.36843 75 4XX -0.00902 76 4YY -0.00210 77 4ZZ -0.01414 78 4XY 0.00708 79 4XZ 0.00709 80 4YZ 0.00850 81 7 C 1S 1.99307 82 2S 0.71969 83 2PX 0.60869 84 2PY 0.70581 85 2PZ 0.66261 86 3S 0.64790 87 3PX 0.23564 88 3PY 0.26360 89 3PZ 0.21776 90 4XX -0.01035 91 4YY -0.00511 92 4ZZ -0.00812 93 4XY 0.00835 94 4XZ 0.00997 95 4YZ 0.00897 96 8 H 1S 0.53262 97 2S 0.34438 98 3PX 0.00560 99 3PY 0.00472 100 3PZ 0.00261 101 9 C 1S 1.99192 102 2S 0.70884 103 2PX 0.64544 104 2PY 0.75594 105 2PZ 0.68301 106 3S 0.48671 107 3PX 0.35864 108 3PY 0.20887 109 3PZ 0.21709 110 4XX -0.01802 111 4YY 0.00060 112 4ZZ -0.00765 113 4XY 0.00666 114 4XZ 0.00505 115 4YZ 0.00882 116 10 C 1S 1.99209 117 2S 0.71654 118 2PX 0.62386 119 2PY 0.76114 120 2PZ 0.66996 121 3S 0.50516 122 3PX 0.32327 123 3PY 0.15420 124 3PZ 0.26995 125 4XX -0.01760 126 4YY -0.00087 127 4ZZ -0.00982 128 4XY 0.00763 129 4XZ 0.00552 130 4YZ 0.01069 131 11 H 1S 0.53313 132 2S 0.33761 133 3PX 0.00377 134 3PY 0.00672 135 3PZ 0.00271 136 12 H 1S 0.53485 137 2S 0.33146 138 3PX 0.00504 139 3PY 0.00197 140 3PZ 0.00588 141 13 H 1S 0.53279 142 2S 0.34867 143 3PX 0.00288 144 3PY 0.00672 145 3PZ 0.00337 146 14 H 1S 0.53259 147 2S 0.34614 148 3PX 0.00234 149 3PY 0.00713 150 3PZ 0.00352 151 15 O 1S 1.99276 152 2S 0.92824 153 2PX 0.86053 154 2PY 1.02025 155 2PZ 0.95091 156 3S 1.01346 157 3PX 0.44873 158 3PY 0.67474 159 3PZ 0.63206 160 4XX 0.01156 161 4YY -0.01004 162 4ZZ -0.00744 163 4XY 0.00686 164 4XZ 0.00780 165 4YZ 0.00155 166 16 S 1S 1.99865 167 2S 1.98962 168 2PX 1.98741 169 2PY 1.98892 170 2PZ 1.98872 171 3S 1.47772 172 3PX 0.78551 173 3PY 0.90385 174 3PZ 0.89324 175 4S 0.38873 176 4PX 0.08647 177 4PY 0.16293 178 4PZ 0.25792 179 5XX 0.03485 180 5YY 0.01432 181 5ZZ -0.00083 182 5XY 0.09048 183 5XZ 0.07568 184 5YZ 0.03274 185 17 O 1S 1.99274 186 2S 0.92963 187 2PX 0.95016 188 2PY 0.94518 189 2PZ 0.91214 190 3S 1.00976 191 3PX 0.60248 192 3PY 0.55662 193 3PZ 0.63389 194 4XX -0.00133 195 4YY 0.00226 196 4ZZ -0.00660 197 4XY 0.00496 198 4XZ 0.00400 199 4YZ 0.00627 200 18 H 1S 0.53841 201 2S 0.32784 202 3PX 0.00205 203 3PY 0.00650 204 3PZ 0.00378 205 19 H 1S 0.53435 206 2S 0.33957 207 3PX 0.00270 208 3PY 0.00663 209 3PZ 0.00314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087989 0.625286 -0.052751 -0.026120 0.364151 -0.080033 2 C 0.625286 4.701775 0.399820 -0.055449 -0.017121 0.321337 3 C -0.052751 0.399820 4.669602 0.628155 -0.011365 -0.052190 4 C -0.026120 -0.055449 0.628155 5.081567 0.005114 0.009918 5 H 0.364151 -0.017121 -0.011365 0.005114 0.584836 0.005532 6 C -0.080033 0.321337 -0.052190 0.009918 0.005532 5.474825 7 C 0.007771 -0.025702 0.353926 -0.065976 0.000054 -0.045883 8 H 0.005289 -0.010718 -0.017030 0.362696 0.003267 -0.000045 9 C 0.000267 -0.029095 -0.029085 0.002034 0.000002 -0.053933 10 C 0.004760 -0.024041 -0.016601 -0.000427 -0.000218 0.384601 11 H 0.000011 0.000530 0.003276 -0.000152 0.000000 0.004049 12 H -0.000168 0.003142 0.000601 0.000007 0.000002 -0.038189 13 H 0.365763 -0.018765 0.005269 0.000135 -0.041623 -0.010878 14 H 0.000129 0.004907 -0.016729 0.364278 -0.000115 -0.000215 15 O 0.000021 0.001179 0.000154 0.000000 0.000000 -0.026490 16 S 0.001977 -0.033853 -0.002540 0.000219 -0.000168 0.081003 17 O -0.000804 0.004867 -0.036499 -0.001404 -0.000015 -0.000581 18 H -0.000134 0.004986 -0.041657 -0.007195 -0.000008 0.000493 19 H -0.007883 -0.032532 0.004431 -0.000104 0.000019 0.374840 7 8 9 10 11 12 1 C 0.007771 0.005289 0.000267 0.004760 0.000011 -0.000168 2 C -0.025702 -0.010718 -0.029095 -0.024041 0.000530 0.003142 3 C 0.353926 -0.017030 -0.029085 -0.016601 0.003276 0.000601 4 C -0.065976 0.362696 0.002034 -0.000427 -0.000152 0.000007 5 H 0.000054 0.003267 0.000002 -0.000218 0.000000 0.000002 6 C -0.045883 -0.000045 -0.053933 0.384601 0.004049 -0.038189 7 C 5.029992 0.005861 0.435199 -0.026183 -0.040503 0.004320 8 H 0.005861 0.581908 -0.000222 -0.000019 0.000004 0.000000 9 C 0.435199 -0.000222 4.893011 0.568451 0.379409 -0.036129 10 C -0.026183 -0.000019 0.568451 4.849534 -0.036124 0.376724 11 H -0.040503 0.000004 0.379409 -0.036124 0.584634 -0.005987 12 H 0.004320 0.000000 -0.036129 0.376724 -0.005987 0.579367 13 H -0.000191 -0.000114 -0.000010 0.000286 0.000000 -0.000008 14 H -0.010181 -0.040861 0.000285 0.000028 -0.000024 0.000000 15 O -0.000685 0.000000 0.003589 0.003619 0.000012 0.000545 16 S -0.013906 -0.000050 -0.021058 -0.024216 -0.000213 0.000744 17 O 0.066786 -0.000052 -0.025516 -0.019908 0.001094 -0.000074 18 H 0.383279 0.000021 -0.040568 0.005922 -0.005920 -0.000157 19 H 0.000513 -0.000007 0.005281 -0.034474 -0.000155 -0.005534 13 14 15 16 17 18 1 C 0.365763 0.000129 0.000021 0.001977 -0.000804 -0.000134 2 C -0.018765 0.004907 0.001179 -0.033853 0.004867 0.004986 3 C 0.005269 -0.016729 0.000154 -0.002540 -0.036499 -0.041657 4 C 0.000135 0.364278 0.000000 0.000219 -0.001404 -0.007195 5 H -0.041623 -0.000115 0.000000 -0.000168 -0.000015 -0.000008 6 C -0.010878 -0.000215 -0.026490 0.081003 -0.000581 0.000493 7 C -0.000191 -0.010181 -0.000685 -0.013906 0.066786 0.383279 8 H -0.000114 -0.040861 0.000000 -0.000050 -0.000052 0.000021 9 C -0.000010 0.000285 0.003589 -0.021058 -0.025516 -0.040568 10 C 0.000286 0.000028 0.003619 -0.024216 -0.019908 0.005922 11 H 0.000000 -0.000024 0.000012 -0.000213 0.001094 -0.005920 12 H -0.000008 0.000000 0.000545 0.000744 -0.000074 -0.000157 13 H 0.588612 0.000002 0.000000 0.000329 -0.000004 0.000003 14 H 0.000002 0.584395 0.000000 -0.000002 0.000113 0.005692 15 O 0.000000 0.000000 8.303293 0.283881 -0.037385 -0.000051 16 S 0.000329 -0.000002 0.283881 14.804916 0.092608 0.000284 17 O -0.000004 0.000113 -0.037385 0.092608 8.510473 -0.012316 18 H 0.000003 0.005692 -0.000051 0.000284 -0.012316 0.585902 19 H 0.005621 0.000002 0.000288 -0.013029 0.000770 0.000007 19 1 C -0.007883 2 C -0.032532 3 C 0.004431 4 C -0.000104 5 H 0.000019 6 C 0.374840 7 C 0.000513 8 H -0.000007 9 C 0.005281 10 C -0.034474 11 H -0.000155 12 H -0.005534 13 H 0.005621 14 H 0.000002 15 O 0.000288 16 S -0.013029 17 O 0.000770 18 H 0.000007 19 H 0.588321 Mulliken charges: 1 1 C -0.295521 2 C 0.179446 3 C 0.211213 4 C -0.297295 5 H 0.107654 6 C -0.348161 7 C -0.058493 8 H 0.110072 9 C -0.051912 10 C -0.011714 11 H 0.116060 12 H 0.120795 13 H 0.105571 14 H 0.108293 15 O -0.531970 16 S 0.843073 17 O -0.542153 18 H 0.121417 19 H 0.113626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082295 2 C 0.179446 3 C 0.211213 4 C -0.078930 6 C -0.234535 7 C 0.062924 9 C 0.064148 10 C 0.109080 15 O -0.531970 16 S 0.843073 17 O -0.542153 APT charges: 1 1 C -0.134895 2 C 0.092439 3 C 0.029502 4 C -0.101629 5 H 0.036456 6 C -0.102626 7 C 0.352905 8 H 0.036870 9 C -0.237143 10 C 0.113513 11 H 0.048310 12 H 0.045483 13 H 0.033974 14 H 0.040645 15 O -0.659106 16 S 0.930604 17 O -0.541050 18 H 0.008509 19 H 0.007240 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064466 2 C 0.092439 3 C 0.029502 4 C -0.024114 6 C -0.095386 7 C 0.361413 9 C -0.188833 10 C 0.158997 15 O -0.659106 16 S 0.930604 17 O -0.541050 Electronic spatial extent (au): = 1618.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5352 Y= 0.0956 Z= 1.5601 Tot= 3.8654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8837 YY= -62.0317 ZZ= -69.8055 XY= -1.2487 XZ= -4.6596 YZ= -0.1224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3101 YY= 7.5419 ZZ= -0.2318 XY= -1.2487 XZ= -4.6596 YZ= -0.1224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9865 YYY= -5.9314 ZZZ= -0.0265 XYY= -2.1436 XXY= 1.6795 XXZ= -9.6122 XZZ= -14.9566 YZZ= 0.2862 YYZ= -0.1381 XYZ= 4.0515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.2149 YYYY= -523.3090 ZZZZ= -399.4611 XXXY= 3.6150 XXXZ= -21.8196 YYYX= -2.1465 YYYZ= 11.3272 ZZZX= -4.3275 ZZZY= -1.6497 XXYY= -273.5036 XXZZ= -252.0190 YYZZ= -159.8462 XXYZ= -0.9878 YYXZ= -10.9417 ZZXY= -3.0247 N-N= 7.177904821255D+02 E-N=-3.452337839075D+03 KE= 8.525107835176D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.018925 120.980571 2 O -19.172526 29.028949 3 O -19.133676 29.029836 4 O -10.258690 15.891221 5 O -10.224438 15.886272 6 O -10.221472 15.880678 7 O -10.220006 15.882927 8 O -10.218648 15.881784 9 O -10.207062 15.880778 10 O -10.201875 15.879799 11 O -10.197743 15.879903 12 O -8.059215 18.516101 13 O -6.023972 17.500387 14 O -6.021211 17.518739 15 O -6.018017 17.522820 16 O -1.063072 2.647046 17 O -0.979540 2.823420 18 O -0.878973 1.551504 19 O -0.801735 1.588036 20 O -0.791056 1.586612 21 O -0.714819 1.645377 22 O -0.674146 1.496874 23 O -0.620418 2.567798 24 O -0.612866 1.504645 25 O -0.573157 1.572386 26 O -0.523095 1.089625 27 O -0.497254 1.214289 28 O -0.489086 1.432373 29 O -0.474946 1.555864 30 O -0.446990 1.400299 31 O -0.441147 2.171997 32 O -0.434962 1.267450 33 O -0.425294 1.484700 34 O -0.421279 1.704772 35 O -0.401687 1.456955 36 O -0.369084 1.459574 37 O -0.360437 1.511710 38 O -0.354118 1.566388 39 O -0.331400 1.738465 40 O -0.313271 1.836486 41 O -0.287091 2.008302 42 O -0.272193 1.940268 43 O -0.266062 1.703488 44 O -0.213144 1.567922 45 V -0.069674 1.555323 46 V -0.059997 2.246727 47 V -0.000931 1.658567 48 V 0.033772 1.703356 49 V 0.075147 2.039093 50 V 0.083173 1.062499 51 V 0.101809 2.331962 52 V 0.104660 1.124247 53 V 0.110179 1.064429 54 V 0.126438 1.656620 55 V 0.145815 1.295297 56 V 0.160268 1.141688 57 V 0.163375 1.174131 58 V 0.184248 1.287790 59 V 0.195644 1.221494 60 V 0.240919 1.729303 61 V 0.245446 1.785888 62 V 0.269372 1.463624 63 V 0.294026 1.941532 64 V 0.321650 1.429892 65 V 0.328863 1.587276 66 V 0.367689 2.428362 67 V 0.382843 1.739768 68 V 0.397389 1.837015 69 V 0.414113 2.803031 70 V 0.429423 2.102326 71 V 0.446862 1.892094 72 V 0.469965 1.701090 73 V 0.499027 1.984871 74 V 0.506739 1.994463 75 V 0.530113 2.013604 76 V 0.546637 2.049280 77 V 0.556228 2.200780 78 V 0.570518 2.375391 79 V 0.586125 2.433670 80 V 0.602224 2.174745 81 V 0.620019 2.277038 82 V 0.633611 2.406557 83 V 0.646270 2.384874 84 V 0.655211 2.157237 85 V 0.672369 2.481865 86 V 0.687478 2.413463 87 V 0.698714 2.488783 88 V 0.722508 2.591291 89 V 0.754486 2.389990 90 V 0.769982 2.388512 91 V 0.784150 2.573230 92 V 0.790887 2.525987 93 V 0.802386 2.670758 94 V 0.816858 2.544051 95 V 0.825417 2.556947 96 V 0.827809 2.434257 97 V 0.863758 2.480733 98 V 0.880030 2.558188 99 V 0.885837 2.509129 100 V 0.895049 2.474251 101 V 0.913072 2.568921 102 V 0.924233 2.500641 103 V 0.949090 2.617008 104 V 0.955700 2.526663 105 V 0.966629 2.832256 106 V 0.996543 2.478614 107 V 1.007949 2.917018 108 V 1.034416 2.827574 109 V 1.062380 2.643974 110 V 1.069658 2.909137 111 V 1.107958 2.872591 112 V 1.134164 2.860984 113 V 1.149152 2.697732 114 V 1.170476 2.346481 115 V 1.177921 3.115937 116 V 1.196254 2.592572 117 V 1.218684 2.702581 118 V 1.276376 2.705576 119 V 1.302527 2.685395 120 V 1.321264 2.641791 121 V 1.333743 2.525946 122 V 1.400061 2.727011 123 V 1.416953 2.882520 124 V 1.425062 2.585175 125 V 1.437774 2.574977 126 V 1.473269 2.577003 127 V 1.492300 2.712587 128 V 1.536890 2.814406 129 V 1.577272 3.011708 130 V 1.593859 2.830705 131 V 1.646915 2.860634 132 V 1.693766 3.019039 133 V 1.738706 3.047106 134 V 1.761039 2.953895 135 V 1.779420 2.947337 136 V 1.820747 2.904977 137 V 1.823798 2.986653 138 V 1.833948 2.988241 139 V 1.846301 3.087791 140 V 1.851240 3.110352 141 V 1.867067 3.186377 142 V 1.884924 3.196836 143 V 1.905104 3.210413 144 V 1.924784 3.166978 145 V 1.962299 3.236747 146 V 1.975285 3.235963 147 V 1.984438 3.261935 148 V 2.000281 3.149879 149 V 2.021967 3.125938 150 V 2.047837 3.162834 151 V 2.067296 3.360494 152 V 2.072166 3.330897 153 V 2.119144 3.420589 154 V 2.126307 3.300506 155 V 2.148937 3.405149 156 V 2.170700 3.486814 157 V 2.210532 3.439978 158 V 2.228804 3.424127 159 V 2.244438 3.471752 160 V 2.258763 3.331005 161 V 2.279091 3.539682 162 V 2.317340 3.699515 163 V 2.354848 3.523342 164 V 2.383673 3.542710 165 V 2.401640 3.393805 166 V 2.427450 3.649461 167 V 2.433036 3.771512 168 V 2.457160 3.662843 169 V 2.483197 3.572733 170 V 2.494215 3.876593 171 V 2.532943 3.746518 172 V 2.535788 3.832072 173 V 2.548183 3.897186 174 V 2.566212 3.962393 175 V 2.577365 3.704329 176 V 2.600963 4.053593 177 V 2.648599 4.038504 178 V 2.661466 4.019293 179 V 2.685854 4.209097 180 V 2.697294 4.225252 181 V 2.721293 4.195459 182 V 2.751608 4.285291 183 V 2.786596 3.948180 184 V 2.798204 4.900463 185 V 2.905585 4.321538 186 V 2.923597 4.522217 187 V 2.947056 4.457506 188 V 3.005700 4.544977 189 V 3.051622 4.750430 190 V 3.197592 4.789023 191 V 3.243073 4.996791 192 V 3.286928 5.059755 193 V 3.317460 5.093532 194 V 3.392755 5.220592 195 V 3.428613 5.266186 196 V 3.522612 5.278533 197 V 3.659078 5.446771 198 V 3.712208 8.849860 199 V 3.739058 7.008100 200 V 3.935819 11.131943 201 V 4.010369 11.794689 202 V 4.171616 10.157134 203 V 4.242120 10.032449 204 V 4.294441 10.328780 205 V 4.353031 9.988675 206 V 4.500096 10.111491 207 V 4.528644 10.148887 208 V 4.636498 10.357913 209 V 4.886937 11.008648 Total kinetic energy from orbitals= 8.525107835176D+02 Exact polarizability: 134.527 -2.420 117.579 -8.618 2.658 84.746 Approx polarizability: 243.746 -13.367 213.929 -1.681 7.839 163.513 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 --- -421.5178 -5.9363 -2.1821 -0.0023 -0.0018 0.0005 Low frequencies --- 6.0904 84.8218 108.8248 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.6891237 8.6636133 12.3611564 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 -- -421.5178 84.8218 108.8246 Red. masses -- 8.6283 3.8657 7.1556 Frc consts -- 0.9032 0.0164 0.0499 IR Inten -- 2.0250 0.4967 2.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.13 0.00 0.26 0.25 -0.03 0.14 2 6 0.01 -0.02 0.02 0.02 0.01 0.05 0.08 0.03 -0.01 3 6 0.01 -0.03 0.03 -0.02 0.02 -0.03 0.00 0.00 -0.01 4 6 0.01 0.02 -0.04 -0.11 0.06 -0.28 -0.01 -0.10 0.04 5 1 -0.06 0.01 -0.10 0.22 0.02 0.40 0.33 -0.11 0.25 6 6 0.19 0.00 0.25 -0.04 0.03 -0.05 0.04 0.12 -0.06 7 6 0.33 -0.24 0.37 0.02 -0.01 0.09 -0.08 0.08 -0.05 8 1 -0.03 0.07 -0.14 -0.13 0.08 -0.46 0.05 -0.17 0.06 9 6 0.04 -0.05 0.00 0.03 0.04 0.09 -0.12 0.13 -0.06 10 6 0.01 0.07 -0.01 -0.03 0.06 0.01 -0.04 0.15 -0.06 11 1 -0.30 0.06 -0.13 0.07 0.04 0.15 -0.19 0.17 -0.07 12 1 -0.25 0.04 -0.22 -0.05 0.09 -0.01 -0.05 0.20 -0.07 13 1 0.02 -0.02 0.03 0.13 -0.02 0.32 0.33 -0.02 0.17 14 1 0.04 0.01 0.02 -0.16 0.07 -0.31 -0.08 -0.12 0.06 15 8 -0.05 0.02 -0.01 -0.01 0.05 -0.05 0.05 -0.39 0.16 16 16 -0.08 -0.04 -0.09 0.02 -0.05 -0.06 -0.12 -0.03 0.00 17 8 -0.23 0.24 -0.24 -0.02 -0.13 0.05 0.07 0.16 -0.13 18 1 0.19 -0.16 0.21 0.04 -0.03 0.14 -0.12 0.06 -0.03 19 1 0.11 0.01 0.15 -0.06 0.04 -0.09 0.09 0.15 -0.09 4 5 6 A A A Frequencies -- 163.3260 187.5795 237.7767 Red. masses -- 5.7564 6.9020 6.9732 Frc consts -- 0.0905 0.1431 0.2323 IR Inten -- 4.7321 2.8820 10.5303 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.14 0.13 0.01 0.00 -0.02 0.07 -0.05 2 6 0.02 0.03 -0.07 0.08 0.04 0.05 0.05 0.06 0.13 3 6 0.05 0.04 -0.05 -0.01 0.04 -0.04 -0.06 0.07 0.03 4 6 0.16 0.01 0.23 0.01 -0.03 0.06 -0.07 0.09 0.01 5 1 0.22 0.02 0.27 0.03 -0.04 -0.14 -0.19 0.07 -0.29 6 6 -0.04 0.00 -0.16 0.23 0.04 0.26 0.18 0.04 0.26 7 6 0.09 -0.01 -0.08 -0.10 0.11 -0.13 -0.10 0.08 -0.09 8 1 0.17 0.01 0.42 0.07 -0.10 0.20 -0.05 0.07 0.13 9 6 0.12 -0.01 -0.07 0.08 0.03 -0.01 -0.20 0.03 -0.14 10 6 0.04 0.00 -0.12 0.20 -0.01 0.14 -0.08 0.00 -0.01 11 1 0.16 -0.02 -0.04 0.09 0.01 -0.02 -0.38 0.05 -0.31 12 1 0.02 -0.02 -0.14 0.33 -0.05 0.25 -0.18 -0.02 -0.09 13 1 0.14 0.00 0.18 0.26 0.02 0.10 0.07 0.07 0.03 14 1 0.25 0.00 0.31 -0.04 -0.02 0.01 -0.09 0.13 -0.12 15 8 -0.09 0.18 0.17 -0.21 -0.06 -0.30 0.18 0.05 0.22 16 16 -0.10 -0.05 -0.04 -0.13 -0.02 -0.05 0.08 -0.08 -0.13 17 8 -0.21 -0.14 -0.01 -0.06 -0.07 0.12 -0.08 -0.24 -0.05 18 1 0.11 0.01 -0.09 -0.11 0.12 -0.14 0.00 0.07 -0.05 19 1 -0.08 -0.01 -0.17 0.26 0.02 0.32 0.12 0.03 0.25 7 8 9 A A A Frequencies -- 306.9996 341.8095 390.9930 Red. masses -- 3.9864 2.7021 5.3598 Frc consts -- 0.2214 0.1860 0.4828 IR Inten -- 3.9377 4.0684 16.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.11 -0.13 0.17 0.06 0.01 -0.09 -0.08 2 6 -0.09 0.03 -0.05 0.08 0.03 0.00 0.02 -0.03 0.20 3 6 -0.13 0.02 -0.07 0.10 0.02 0.01 0.09 0.02 0.15 4 6 -0.11 -0.13 0.08 0.02 -0.24 -0.05 -0.01 -0.06 -0.06 5 1 -0.09 0.20 0.13 -0.09 0.41 0.13 0.01 -0.32 -0.10 6 6 -0.03 -0.01 0.01 0.06 -0.01 -0.01 -0.10 -0.02 0.04 7 6 -0.08 -0.01 -0.01 0.05 0.05 0.01 0.03 0.10 -0.03 8 1 -0.04 -0.21 0.10 0.18 -0.42 -0.21 0.13 -0.21 -0.06 9 6 0.12 0.00 0.10 -0.02 0.01 -0.05 0.16 -0.02 0.06 10 6 0.19 0.00 0.14 -0.04 0.01 -0.06 -0.04 -0.07 0.02 11 1 0.30 -0.03 0.26 -0.09 0.02 -0.13 0.38 -0.11 0.12 12 1 0.41 -0.03 0.33 -0.13 0.03 -0.14 -0.03 -0.17 0.04 13 1 -0.15 0.00 0.26 -0.39 0.07 0.07 0.04 0.04 -0.38 14 1 -0.18 -0.19 0.19 -0.24 -0.33 0.03 -0.25 -0.03 -0.29 15 8 0.11 0.00 0.05 -0.03 0.01 0.00 -0.03 0.08 0.17 16 16 0.04 0.01 -0.09 -0.02 -0.01 0.01 -0.13 0.01 -0.18 17 8 -0.03 0.03 -0.17 0.01 -0.01 0.06 0.17 0.08 0.03 18 1 -0.10 -0.02 -0.01 0.07 0.06 0.00 0.04 0.12 -0.08 19 1 -0.06 -0.02 0.00 0.07 -0.01 0.00 -0.15 -0.04 0.04 10 11 12 A A A Frequencies -- 407.3404 467.4346 478.1671 Red. masses -- 3.0424 5.8596 5.2792 Frc consts -- 0.2974 0.7543 0.7112 IR Inten -- 4.3086 18.4716 7.9748 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.08 0.09 0.09 0.01 0.02 0.04 -0.03 2 6 -0.04 0.15 0.04 -0.08 0.11 -0.23 0.06 0.03 0.09 3 6 -0.08 0.15 0.03 -0.13 0.04 -0.09 0.06 -0.02 0.20 4 6 -0.14 -0.09 0.03 -0.10 0.02 0.06 -0.02 0.03 -0.03 5 1 0.12 -0.27 -0.13 0.06 0.12 -0.03 0.16 -0.02 0.18 6 6 -0.09 0.01 0.01 0.10 -0.03 0.04 -0.05 0.01 -0.10 7 6 0.08 0.04 0.02 -0.02 -0.09 0.06 -0.03 0.02 -0.02 8 1 0.05 -0.31 -0.04 -0.20 0.13 -0.20 -0.01 0.01 -0.08 9 6 0.07 -0.07 -0.03 -0.10 -0.14 -0.01 -0.16 0.04 -0.10 10 6 -0.03 -0.08 -0.06 0.02 -0.07 -0.06 0.18 0.02 0.11 11 1 0.12 -0.10 -0.05 -0.23 -0.09 -0.05 -0.24 0.07 -0.12 12 1 -0.12 -0.14 -0.13 -0.01 0.01 -0.10 0.45 0.04 0.33 13 1 0.39 0.18 -0.19 0.27 0.04 0.30 -0.17 0.10 -0.34 14 1 -0.42 -0.17 0.09 0.06 -0.10 0.47 -0.11 0.08 -0.22 15 8 0.01 -0.02 -0.06 -0.08 0.14 0.09 -0.14 0.15 -0.02 16 16 0.05 -0.02 0.07 -0.05 -0.10 -0.04 0.01 -0.15 0.09 17 8 -0.06 -0.02 -0.03 0.32 0.09 0.11 0.07 0.01 -0.24 18 1 0.21 0.10 -0.04 0.06 -0.06 0.04 0.04 0.02 -0.01 19 1 -0.22 -0.05 0.06 0.10 -0.08 0.16 -0.12 0.02 -0.15 13 14 15 A A A Frequencies -- 505.6587 552.8143 587.6698 Red. masses -- 5.3166 3.3954 5.6032 Frc consts -- 0.8009 0.6114 1.1401 IR Inten -- 2.2313 2.9397 7.0804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.03 0.01 0.10 -0.02 0.11 0.11 -0.05 2 6 -0.08 -0.09 0.04 0.18 0.00 0.11 0.14 0.05 -0.05 3 6 -0.03 0.02 -0.23 -0.09 -0.07 0.06 0.10 0.08 -0.13 4 6 0.06 -0.06 0.00 -0.10 0.05 0.04 0.15 0.00 -0.04 5 1 -0.26 -0.14 -0.24 -0.07 0.31 -0.11 -0.04 0.13 -0.28 6 6 -0.02 0.08 0.16 0.13 0.02 -0.07 0.01 -0.23 -0.04 7 6 0.02 0.06 -0.10 -0.13 -0.07 -0.04 -0.11 0.18 0.11 8 1 0.16 -0.17 0.27 -0.17 0.12 0.34 0.12 0.04 -0.09 9 6 0.15 0.19 0.00 0.13 -0.09 0.12 -0.10 -0.08 0.21 10 6 -0.18 0.11 0.01 -0.04 0.02 -0.18 -0.20 -0.13 0.18 11 1 0.27 0.15 0.03 0.23 -0.05 0.33 0.17 -0.23 0.15 12 1 -0.37 -0.02 -0.13 -0.22 0.11 -0.33 -0.19 0.07 0.18 13 1 0.14 -0.15 0.27 -0.19 0.02 0.00 0.26 0.10 0.12 14 1 0.00 -0.06 -0.04 -0.01 0.18 -0.27 0.24 -0.05 0.15 15 8 -0.08 0.11 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.00 16 16 0.04 -0.13 0.09 0.00 -0.02 0.03 -0.02 0.01 0.00 17 8 0.12 0.02 -0.12 0.01 0.03 -0.06 -0.03 -0.01 -0.17 18 1 -0.02 -0.05 0.07 -0.13 -0.04 -0.09 -0.11 0.13 0.19 19 1 0.00 0.16 -0.02 0.03 0.00 -0.10 -0.02 -0.21 -0.09 16 17 18 A A A Frequencies -- 682.2145 723.9956 742.2092 Red. masses -- 1.5840 1.1964 3.4387 Frc consts -- 0.4344 0.3695 1.1161 IR Inten -- 7.6395 0.6713 2.5435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.01 -0.01 -0.05 -0.15 0.02 2 6 -0.06 0.01 -0.08 -0.01 0.01 -0.04 -0.01 -0.13 -0.09 3 6 0.04 -0.03 0.07 -0.02 0.02 -0.08 -0.04 0.12 0.09 4 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.07 0.06 5 1 0.32 -0.10 0.46 0.30 -0.05 0.41 -0.03 -0.02 0.06 6 6 0.04 0.02 0.09 0.01 -0.02 0.02 0.15 -0.15 -0.11 7 6 -0.06 0.04 -0.04 0.00 -0.01 0.02 0.03 0.23 0.06 8 1 -0.11 0.14 -0.44 0.14 -0.14 0.48 -0.02 -0.07 0.08 9 6 0.07 -0.01 0.03 -0.03 -0.01 0.01 0.06 0.02 0.03 10 6 -0.05 0.00 -0.03 -0.02 -0.01 0.02 0.04 0.00 0.01 11 1 0.08 -0.01 0.05 0.00 -0.03 0.00 -0.26 0.03 -0.36 12 1 -0.12 -0.02 -0.09 0.00 0.02 0.04 -0.20 0.17 -0.21 13 1 -0.22 0.05 -0.35 -0.26 0.08 -0.40 -0.18 -0.25 0.14 14 1 0.13 -0.10 0.35 -0.10 0.13 -0.41 -0.35 0.04 0.01 15 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 17 8 -0.01 -0.02 -0.06 0.00 0.02 0.03 -0.01 0.02 0.00 18 1 -0.09 0.05 -0.08 0.02 -0.03 0.06 0.10 0.31 -0.03 19 1 0.09 0.01 0.14 0.07 -0.03 0.10 0.24 -0.08 -0.21 19 20 21 A A A Frequencies -- 751.9346 756.4748 834.6286 Red. masses -- 2.1838 1.5147 3.5147 Frc consts -- 0.7275 0.5107 1.4425 IR Inten -- 0.6173 49.5441 29.5598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 2 6 0.12 -0.05 0.18 0.01 -0.04 -0.02 0.00 0.01 0.00 3 6 -0.09 0.06 -0.18 -0.02 0.03 0.03 -0.04 -0.01 -0.04 4 6 -0.05 0.01 0.02 -0.04 0.02 0.02 -0.03 0.00 0.02 5 1 0.07 -0.04 0.11 -0.02 0.05 0.00 0.04 0.01 0.04 6 6 -0.01 -0.03 -0.05 0.06 0.00 0.00 0.00 0.01 0.01 7 6 0.03 0.00 0.02 0.07 0.00 0.01 0.07 -0.08 -0.01 8 1 -0.15 0.12 -0.21 -0.02 -0.01 -0.02 -0.01 -0.03 0.12 9 6 -0.02 0.02 -0.03 -0.08 0.03 -0.06 0.06 0.01 0.06 10 6 0.02 0.00 0.02 -0.06 0.00 -0.06 0.05 -0.02 0.07 11 1 -0.02 0.01 -0.06 0.59 -0.14 0.33 -0.58 0.18 -0.30 12 1 0.03 0.00 0.02 0.32 0.04 0.26 -0.34 -0.07 -0.24 13 1 -0.32 0.05 -0.46 -0.07 -0.07 0.04 -0.05 0.03 -0.08 14 1 0.19 -0.17 0.63 -0.10 0.00 0.02 -0.06 0.03 -0.10 15 8 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.07 -0.03 0.03 16 16 0.00 -0.01 -0.01 -0.02 0.04 0.01 -0.06 0.15 0.03 17 8 0.01 0.02 0.03 0.03 -0.06 -0.04 0.14 -0.21 -0.14 18 1 0.05 -0.01 0.03 0.36 -0.08 0.23 0.28 -0.19 0.23 19 1 -0.01 -0.02 -0.07 0.27 0.00 0.17 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 855.6545 905.2461 919.2100 Red. masses -- 2.7683 1.4080 1.3960 Frc consts -- 1.1942 0.6798 0.6950 IR Inten -- 5.2023 28.4267 43.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 -0.05 0.10 -0.02 0.13 0.00 0.00 0.01 2 6 0.08 0.00 -0.09 -0.03 0.01 -0.07 0.00 0.00 0.01 3 6 -0.05 -0.11 0.07 0.01 -0.01 0.02 -0.02 0.03 -0.06 4 6 -0.11 -0.03 0.03 0.00 0.00 -0.01 0.05 -0.03 0.16 5 1 0.16 0.40 0.07 -0.39 0.15 -0.58 -0.03 -0.03 -0.04 6 6 -0.03 -0.07 0.03 -0.02 0.01 0.01 0.01 -0.01 0.00 7 6 0.07 0.00 -0.05 0.00 0.01 0.00 -0.01 -0.01 -0.01 8 1 -0.36 0.25 0.06 -0.01 0.00 0.05 -0.15 0.17 -0.69 9 6 0.07 0.14 -0.12 0.01 0.00 0.01 0.00 0.01 0.00 10 6 -0.09 -0.03 0.17 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.27 0.01 -0.22 -0.04 0.00 -0.04 0.01 0.01 0.02 12 1 -0.23 -0.25 0.08 0.03 -0.03 0.03 -0.03 0.02 -0.02 13 1 -0.12 -0.07 0.09 -0.40 0.06 -0.52 -0.02 0.02 -0.08 14 1 0.16 0.07 -0.08 0.02 0.00 0.01 -0.24 0.18 -0.58 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.10 -0.08 0.08 -0.01 0.02 -0.01 -0.02 -0.03 0.02 19 1 -0.22 0.00 -0.28 0.07 0.00 0.11 -0.01 -0.01 -0.03 25 26 27 A A A Frequencies -- 935.4731 967.3511 975.5724 Red. masses -- 1.4464 1.5960 2.0755 Frc consts -- 0.7458 0.8800 1.1639 IR Inten -- 4.2806 0.4194 0.2721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.06 -0.05 -0.06 -0.02 0.06 0.03 2 6 -0.05 0.02 -0.01 0.05 -0.04 -0.03 -0.01 0.02 0.01 3 6 0.01 0.02 0.02 0.01 0.07 0.00 0.01 0.01 0.04 4 6 0.01 0.03 -0.02 0.02 0.10 0.02 -0.01 0.07 0.01 5 1 -0.07 -0.21 -0.04 0.10 0.44 0.03 -0.04 -0.24 -0.03 6 6 0.10 -0.06 0.02 -0.04 0.07 0.03 0.07 -0.13 -0.04 7 6 -0.02 -0.05 -0.04 -0.01 -0.08 -0.04 0.00 -0.13 -0.09 8 1 0.15 -0.12 0.00 0.34 -0.27 -0.15 0.19 -0.17 -0.07 9 6 -0.07 0.02 -0.04 -0.02 -0.05 0.02 0.09 0.08 0.02 10 6 0.06 0.02 0.05 -0.03 0.00 0.05 -0.14 0.03 0.00 11 1 0.34 -0.05 0.29 -0.05 -0.01 0.09 -0.30 0.20 -0.13 12 1 -0.36 0.09 -0.30 -0.05 -0.09 0.04 0.37 0.11 0.41 13 1 0.03 0.12 -0.19 -0.31 -0.29 0.18 0.20 0.21 -0.13 14 1 -0.11 -0.04 0.09 -0.44 -0.06 0.16 -0.28 -0.04 0.14 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 18 1 0.03 -0.09 0.02 -0.06 -0.02 -0.18 -0.11 -0.19 -0.04 19 1 -0.34 0.01 -0.49 -0.09 0.12 -0.09 0.17 -0.09 -0.09 28 29 30 A A A Frequencies -- 1001.5871 1066.8936 1096.6885 Red. masses -- 1.2988 1.5996 1.5286 Frc consts -- 0.7676 1.0728 1.0832 IR Inten -- 8.6781 10.1511 11.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.01 0.02 0.02 0.00 -0.01 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 3 6 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.01 0.01 0.01 5 1 0.01 0.02 0.02 -0.03 -0.13 0.01 0.03 0.08 0.01 6 6 0.06 0.04 0.07 0.03 0.07 -0.04 0.00 -0.08 0.03 7 6 0.00 0.05 0.02 0.12 -0.03 -0.04 0.05 0.00 0.11 8 1 -0.06 0.05 0.04 -0.15 0.10 0.06 0.00 -0.01 0.05 9 6 0.01 -0.06 0.02 -0.04 -0.09 0.03 -0.01 0.08 -0.05 10 6 -0.05 0.00 -0.07 -0.06 0.03 0.10 0.01 0.00 -0.06 11 1 -0.15 -0.03 -0.12 0.07 -0.16 0.00 0.13 0.09 0.11 12 1 0.40 0.02 0.30 -0.06 0.15 0.11 0.10 -0.04 0.00 13 1 -0.08 -0.05 -0.02 0.08 0.08 -0.05 -0.06 -0.04 0.01 14 1 0.09 0.02 -0.06 0.11 0.02 -0.06 -0.06 0.01 -0.02 15 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.05 -0.02 0.02 16 16 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.03 0.00 17 8 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.04 -0.06 -0.02 18 1 0.11 0.07 0.03 -0.08 0.32 -0.69 -0.78 0.17 -0.40 19 1 -0.56 0.10 -0.56 0.32 0.25 -0.19 -0.22 -0.19 0.11 31 32 33 A A A Frequencies -- 1128.8366 1175.9500 1190.2513 Red. masses -- 1.4317 1.1144 14.2456 Frc consts -- 1.0749 0.9079 11.8907 IR Inten -- 2.4453 8.6976 243.7208 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.00 2 6 -0.03 0.02 0.01 -0.03 0.02 0.03 0.01 -0.01 0.00 3 6 0.01 0.04 0.01 -0.01 -0.04 0.00 0.00 -0.01 -0.01 4 6 -0.01 -0.05 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 5 1 0.04 0.16 0.00 0.01 0.09 -0.01 0.01 -0.02 0.01 6 6 -0.02 -0.10 0.03 -0.01 0.00 0.00 0.02 -0.01 0.01 7 6 0.04 -0.02 -0.09 0.01 -0.01 -0.01 0.04 0.00 0.07 8 1 -0.13 0.09 0.03 0.04 -0.03 -0.03 -0.01 0.00 0.04 9 6 -0.03 0.02 0.05 0.02 -0.04 -0.01 -0.01 0.02 -0.02 10 6 0.01 0.05 -0.02 0.00 0.05 0.02 0.00 -0.01 -0.03 11 1 -0.24 0.24 0.40 0.24 -0.32 -0.48 0.03 0.03 0.04 12 1 0.01 0.37 -0.04 0.00 0.69 -0.01 0.03 -0.17 0.01 13 1 -0.12 -0.13 0.07 -0.05 -0.05 0.04 0.02 0.03 -0.03 14 1 0.19 0.01 -0.05 -0.04 -0.01 0.02 -0.05 0.00 -0.01 15 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.65 0.21 -0.25 16 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.37 -0.06 0.15 17 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.08 -0.09 -0.06 18 1 0.38 0.13 -0.26 -0.12 -0.10 0.10 -0.39 0.10 -0.21 19 1 -0.25 -0.27 0.23 -0.15 -0.13 0.17 -0.08 0.04 -0.18 34 35 36 A A A Frequencies -- 1245.6413 1322.6282 1362.7430 Red. masses -- 2.0683 3.4381 1.4479 Frc consts -- 1.8909 3.5436 1.5842 IR Inten -- 5.2397 2.3423 1.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.04 -0.08 -0.02 0.05 -0.01 -0.03 0.00 2 6 -0.14 0.10 0.09 0.22 -0.09 -0.15 0.00 0.06 0.00 3 6 0.05 0.16 0.03 0.13 0.27 0.04 -0.03 0.04 0.02 4 6 0.00 -0.08 -0.03 -0.08 -0.06 0.00 0.03 -0.01 -0.01 5 1 0.05 0.24 0.00 -0.10 -0.46 -0.01 -0.03 -0.21 -0.01 6 6 0.06 -0.02 -0.05 -0.08 0.03 0.06 0.08 0.03 -0.07 7 6 -0.02 -0.06 -0.02 -0.05 -0.10 -0.02 -0.07 -0.08 0.04 8 1 -0.16 0.12 0.08 -0.36 0.26 0.19 0.13 -0.12 -0.07 9 6 0.02 0.00 -0.01 0.02 -0.04 -0.04 0.00 0.05 0.03 10 6 -0.01 -0.04 0.01 -0.01 0.05 0.02 -0.02 0.04 0.02 11 1 0.00 0.01 -0.03 0.02 -0.06 -0.06 0.17 -0.16 -0.35 12 1 0.00 -0.05 0.02 -0.02 0.14 0.01 -0.02 -0.42 0.05 13 1 -0.25 -0.25 0.13 0.06 0.03 0.00 -0.19 -0.16 0.11 14 1 0.34 0.02 -0.09 0.12 0.01 -0.03 0.24 0.05 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.36 -0.29 0.26 -0.27 -0.25 0.15 0.29 0.17 -0.27 19 1 0.37 0.18 -0.28 -0.29 -0.08 0.17 -0.27 -0.24 0.26 37 38 39 A A A Frequencies -- 1370.3329 1449.0178 1480.7952 Red. masses -- 2.2628 1.3443 1.3055 Frc consts -- 2.5035 1.6630 1.6866 IR Inten -- 31.1001 2.2794 17.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 2 6 0.00 0.05 0.00 -0.06 -0.06 0.03 -0.01 -0.10 -0.01 3 6 0.04 -0.06 -0.02 0.08 0.03 -0.02 -0.07 0.06 0.04 4 6 -0.04 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.00 0.01 5 1 -0.04 -0.21 0.00 0.04 0.46 0.05 0.01 0.40 0.05 6 6 0.12 0.12 -0.09 0.02 -0.02 0.00 0.02 0.03 -0.02 7 6 0.15 0.06 -0.12 -0.01 -0.03 -0.02 0.04 0.01 -0.04 8 1 -0.15 0.13 0.06 -0.28 0.29 0.18 0.27 -0.33 -0.19 9 6 -0.06 0.00 0.10 -0.04 0.02 0.07 -0.02 0.00 0.03 10 6 -0.03 -0.09 0.04 0.02 0.07 -0.03 0.00 -0.02 0.00 11 1 -0.11 0.03 0.14 0.12 -0.18 -0.26 -0.01 -0.01 0.00 12 1 -0.04 -0.17 0.04 0.01 -0.31 -0.02 -0.01 -0.02 0.00 13 1 -0.13 -0.10 0.07 0.32 0.20 -0.19 0.36 0.24 -0.21 14 1 -0.23 -0.04 0.07 -0.36 -0.12 0.08 0.51 0.14 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 -0.28 0.28 0.10 0.00 -0.06 -0.15 -0.09 0.08 19 1 -0.40 -0.24 0.34 -0.06 -0.08 0.04 -0.14 -0.07 0.09 40 41 42 A A A Frequencies -- 1505.7707 1570.1462 1674.6764 Red. masses -- 2.4972 3.9741 4.6713 Frc consts -- 3.3359 5.7725 7.7188 IR Inten -- 27.3025 25.0643 8.2062 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 -0.01 0.00 0.01 -0.15 -0.28 0.05 2 6 0.04 0.02 -0.02 0.03 -0.02 -0.03 0.15 0.34 -0.04 3 6 -0.02 -0.02 0.01 0.01 0.04 0.01 0.17 -0.11 -0.08 4 6 -0.05 0.01 0.02 0.00 -0.01 0.00 -0.16 0.06 0.07 5 1 0.01 -0.32 -0.05 -0.01 -0.07 0.01 -0.15 0.47 0.15 6 6 -0.09 -0.12 0.10 -0.03 0.07 0.05 -0.04 -0.04 0.03 7 6 0.10 0.03 -0.11 -0.01 -0.09 0.00 -0.02 -0.01 0.01 8 1 0.12 -0.18 -0.12 -0.04 0.04 0.02 0.11 -0.28 -0.08 9 6 -0.10 0.00 0.17 -0.08 0.28 0.17 0.00 0.00 0.00 10 6 0.07 0.13 -0.10 0.06 -0.35 -0.10 0.00 0.01 -0.01 11 1 0.13 -0.29 -0.31 0.19 -0.01 -0.38 0.01 0.00 0.00 12 1 0.07 -0.38 -0.09 0.07 0.53 -0.18 0.01 -0.01 0.00 13 1 -0.25 -0.13 0.15 -0.01 0.01 0.00 0.39 0.02 -0.23 14 1 0.22 0.09 -0.03 -0.02 -0.01 0.00 0.16 0.17 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 18 1 -0.16 -0.16 0.10 0.19 0.10 -0.26 0.07 0.04 -0.04 19 1 0.23 0.12 -0.22 0.10 0.24 -0.20 0.13 0.08 -0.10 43 44 45 A A A Frequencies -- 1708.5912 3167.7401 3170.3863 Red. masses -- 5.3331 1.0601 1.0591 Frc consts -- 9.1729 6.2675 6.2721 IR Inten -- 1.2414 1.7029 3.1561 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.04 -0.02 -0.04 0.01 -0.02 -0.05 0.01 2 6 -0.16 -0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.38 -0.06 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.31 0.07 0.12 0.05 -0.02 -0.02 -0.03 0.01 0.01 5 1 0.09 -0.18 -0.11 0.32 0.01 -0.22 0.44 0.01 -0.30 6 6 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.07 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 -0.42 -0.12 -0.41 -0.38 0.01 0.28 0.26 0.00 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 13 1 -0.23 -0.03 0.17 -0.15 0.36 0.16 -0.21 0.53 0.23 14 1 0.34 0.31 -0.01 -0.11 0.55 0.20 0.08 -0.39 -0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.09 -0.06 0.01 -0.03 -0.02 0.00 0.02 0.01 19 1 -0.10 -0.05 0.07 0.02 -0.05 -0.02 0.03 -0.08 -0.04 46 47 48 A A A Frequencies -- 3185.6853 3203.0897 3209.0231 Red. masses -- 1.0884 1.0890 1.0923 Frc consts -- 6.5078 6.5827 6.6275 IR Inten -- 3.2252 1.2000 7.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.07 0.00 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.00 6 6 0.02 -0.07 -0.03 0.01 -0.02 -0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.03 0.02 -0.01 0.06 0.04 8 1 0.00 0.00 0.00 0.02 0.02 0.00 0.03 0.02 0.00 9 6 0.00 0.01 0.00 -0.02 -0.04 0.01 0.00 -0.01 0.00 10 6 -0.02 0.00 0.02 0.04 0.00 -0.04 -0.03 0.00 0.04 11 1 -0.03 -0.07 0.02 0.20 0.43 -0.16 0.03 0.07 -0.02 12 1 0.22 -0.02 -0.26 -0.42 0.03 0.51 0.36 -0.02 -0.43 13 1 -0.02 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.04 0.02 0.07 -0.40 -0.24 0.12 -0.68 -0.41 19 1 -0.28 0.81 0.36 -0.09 0.26 0.11 0.05 -0.14 -0.06 49 50 51 A A A Frequencies -- 3225.7129 3254.6552 3258.1225 Red. masses -- 1.0977 1.1168 1.1164 Frc consts -- 6.7293 6.9701 6.9822 IR Inten -- 6.0538 6.6867 3.1411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 -0.03 -0.06 0.04 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.08 -0.02 -0.02 -0.05 -0.01 5 1 0.00 0.00 0.00 -0.32 -0.01 0.22 0.53 0.02 -0.36 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.46 0.40 -0.01 0.30 0.26 -0.01 9 6 -0.03 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.34 0.74 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 -0.02 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.11 0.31 0.13 0.18 -0.48 -0.20 14 1 0.00 0.00 0.00 -0.12 0.53 0.20 -0.07 0.32 0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.29 0.18 0.00 0.02 0.01 0.00 0.01 0.00 19 1 0.02 -0.07 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1111.088881993.443652181.50559 X 0.99917 0.01714 -0.03703 Y -0.01594 0.99934 0.03251 Z 0.03757 -0.03190 0.99878 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07795 0.04345 0.03970 Rotational constants (GHZ): 1.62430 0.90534 0.82729 1 imaginary frequencies ignored. Zero-point vibrational energy 370221.2 (Joules/Mol) 88.48498 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.04 156.57 234.99 269.88 342.11 (Kelvin) 441.70 491.79 562.55 586.07 672.53 687.97 727.53 795.38 845.52 981.55 1041.67 1067.87 1081.86 1088.40 1200.84 1231.09 1302.45 1322.54 1345.94 1391.80 1403.63 1441.06 1535.02 1577.89 1624.14 1691.93 1712.50 1792.20 1902.96 1960.68 1971.60 2084.81 2130.53 2166.47 2259.09 2409.48 2458.28 4557.67 4561.47 4583.48 4608.53 4617.06 4641.08 4682.72 4687.71 Zero-point correction= 0.141010 (Hartree/Particle) Thermal correction to Energy= 0.150581 Thermal correction to Enthalpy= 0.151525 Thermal correction to Gibbs Free Energy= 0.106228 Sum of electronic and zero-point Energies= -858.035643 Sum of electronic and thermal Energies= -858.026071 Sum of electronic and thermal Enthalpies= -858.025127 Sum of electronic and thermal Free Energies= -858.070425 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.491 37.477 95.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.959 Vibrational 92.714 31.516 24.113 Vibration 1 0.601 1.960 3.776 Vibration 2 0.606 1.942 3.290 Vibration 3 0.623 1.887 2.511 Vibration 4 0.632 1.857 2.252 Vibration 5 0.656 1.783 1.819 Vibration 6 0.697 1.660 1.378 Vibration 7 0.721 1.592 1.204 Vibration 8 0.759 1.489 0.996 Vibration 9 0.772 1.454 0.936 Vibration 10 0.825 1.322 0.745 Vibration 11 0.835 1.298 0.715 Vibration 12 0.861 1.237 0.644 Vibration 13 0.908 1.134 0.538 Vibration 14 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.137645D-48 -48.861239 -112.507161 Total V=0 0.996839D+16 15.998625 36.838195 Vib (Bot) 0.204336D-62 -62.689654 -144.348264 Vib (Bot) 1 0.242609D+01 0.384907 0.886281 Vib (Bot) 2 0.188250D+01 0.274736 0.632602 Vib (Bot) 3 0.123653D+01 0.092203 0.212306 Vib (Bot) 4 0.106790D+01 0.028529 0.065691 Vib (Bot) 5 0.825475D+00 -0.083296 -0.191796 Vib (Bot) 6 0.617007D+00 -0.209710 -0.482875 Vib (Bot) 7 0.542619D+00 -0.265505 -0.611348 Vib (Bot) 8 0.458841D+00 -0.338338 -0.779053 Vib (Bot) 9 0.435198D+00 -0.361313 -0.831955 Vib (Bot) 10 0.361630D+00 -0.441736 -1.017134 Vib (Bot) 11 0.350315D+00 -0.455541 -1.048921 Vib (Bot) 12 0.323392D+00 -0.490271 -1.128891 Vib (Bot) 13 0.283112D+00 -0.548042 -1.261913 Vib (Bot) 14 0.257304D+00 -0.589553 -1.357495 Vib (V=0) 0.147982D+03 2.170210 4.997093 Vib (V=0) 1 0.297708D+01 0.473790 1.090942 Vib (V=0) 2 0.244777D+01 0.388771 0.895178 Vib (V=0) 3 0.183379D+01 0.263350 0.606385 Vib (V=0) 4 0.167915D+01 0.225090 0.518290 Vib (V=0) 5 0.146510D+01 0.165866 0.381920 Vib (V=0) 6 0.129416D+01 0.111990 0.257866 Vib (V=0) 7 0.123786D+01 0.092671 0.213383 Vib (V=0) 8 0.117863D+01 0.071376 0.164350 Vib (V=0) 9 0.116287D+01 0.065531 0.150891 Vib (V=0) 10 0.111707D+01 0.048081 0.110710 Vib (V=0) 11 0.111051D+01 0.045522 0.104818 Vib (V=0) 12 0.109547D+01 0.039600 0.091182 Vib (V=0) 13 0.107459D+01 0.031242 0.071938 Vib (V=0) 14 0.106232D+01 0.026256 0.060457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.786866D+06 5.895901 13.575814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003583 -0.000013328 0.000021340 2 6 -0.000021143 -0.000001301 -0.000058954 3 6 0.000015485 0.000002634 0.000023681 4 6 -0.000014714 0.000002961 -0.000010217 5 1 -0.000004244 0.000006520 -0.000004079 6 6 0.000078175 -0.000009171 0.000033860 7 6 -0.000028007 0.000021552 -0.000018837 8 1 0.000005664 -0.000006026 0.000003401 9 6 -0.000023739 0.000013117 0.000005995 10 6 -0.000048376 -0.000035953 -0.000032869 11 1 0.000013694 -0.000003011 0.000009930 12 1 0.000004334 -0.000006015 0.000005327 13 1 0.000007135 0.000001334 0.000000240 14 1 0.000004952 0.000003356 -0.000001715 15 8 0.000011748 0.000001484 -0.000004475 16 16 -0.000095649 0.000138060 0.000076491 17 8 0.000118379 -0.000124405 -0.000003700 18 1 0.000004684 0.000005725 -0.000012883 19 1 -0.000031958 0.000002467 -0.000032538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138060 RMS 0.000039022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173681 RMS 0.000026125 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 --- -0.04775 0.00446 0.01192 0.01437 0.01491 Eigenvalues --- 0.01795 0.01898 0.02288 0.02618 0.02740 Eigenvalues --- 0.02760 0.03353 0.03655 0.03687 0.05938 Eigenvalues --- 0.07309 0.10029 0.10427 0.10679 0.10905 Eigenvalues --- 0.11244 0.11884 0.11952 0.12771 0.15999 Eigenvalues --- 0.17328 0.18307 0.18585 0.19310 0.22224 Eigenvalues --- 0.23487 0.28283 0.29806 0.31294 0.33137 Eigenvalues --- 0.35637 0.36099 0.36269 0.36330 0.36428 Eigenvalues --- 0.36496 0.36600 0.36797 0.37477 0.39535 Eigenvalues --- 0.48129 0.51807 0.56319 0.59273 0.60916 Eigenvalues --- 0.78195 Eigenvectors required to have negative eigenvalues: R13 D23 R19 D11 D17 1 -0.75034 -0.21649 0.21604 0.19465 -0.18267 D24 D27 D28 D9 D20 1 -0.17795 0.17604 0.17076 0.15478 -0.14513 Angle between quadratic step and forces= 80.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038312 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54391 0.00000 0.00000 0.00002 0.00002 2.54393 R2 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R3 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R4 2.80695 -0.00003 0.00000 -0.00006 -0.00006 2.80689 R5 2.79503 -0.00001 0.00000 -0.00015 -0.00015 2.79488 R6 2.53568 0.00000 0.00000 0.00001 0.00001 2.53569 R7 2.80330 -0.00001 0.00000 -0.00006 -0.00006 2.80324 R8 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R9 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R10 2.69039 0.00002 0.00000 -0.00020 -0.00020 2.69019 R11 2.05322 0.00000 0.00000 -0.00002 -0.00002 2.05320 R12 2.69041 0.00000 0.00000 -0.00017 -0.00017 2.69024 R13 3.51546 -0.00006 0.00000 0.00083 0.00083 3.51629 R14 2.05044 0.00000 0.00000 0.00001 0.00001 2.05045 R15 2.60098 -0.00004 0.00000 0.00009 0.00009 2.60107 R16 2.04840 0.00000 0.00000 0.00000 0.00000 2.04839 R17 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R18 2.80231 -0.00001 0.00000 -0.00003 -0.00003 2.80228 R19 2.96108 0.00017 0.00000 0.00018 0.00018 2.96126 A1 2.13127 0.00000 0.00000 0.00001 0.00001 2.13129 A2 2.11332 0.00000 0.00000 0.00005 0.00005 2.11337 A3 2.03859 -0.00001 0.00000 -0.00006 -0.00006 2.03853 A4 2.17121 0.00001 0.00000 -0.00001 -0.00001 2.17120 A5 2.11821 0.00000 0.00000 -0.00001 -0.00001 2.11821 A6 1.99194 -0.00001 0.00000 0.00003 0.00003 1.99197 A7 2.20251 0.00001 0.00000 -0.00005 -0.00005 2.20247 A8 1.97375 -0.00002 0.00000 0.00005 0.00005 1.97380 A9 2.10654 0.00001 0.00000 0.00000 0.00000 2.10654 A10 2.12927 0.00000 0.00000 0.00001 0.00001 2.12929 A11 2.11437 0.00000 0.00000 0.00004 0.00004 2.11442 A12 2.03941 -0.00001 0.00000 -0.00006 -0.00006 2.03935 A13 2.07342 0.00003 0.00000 0.00043 0.00042 2.07384 A14 2.02629 -0.00001 0.00000 0.00025 0.00025 2.02654 A15 2.06234 -0.00001 0.00000 0.00025 0.00025 2.06259 A16 2.03983 0.00004 0.00000 0.00018 0.00018 2.04001 A17 1.67221 -0.00002 0.00000 -0.00017 -0.00017 1.67205 A18 2.03030 -0.00002 0.00000 -0.00007 -0.00007 2.03023 A19 1.81969 -0.00004 0.00000 -0.00022 -0.00022 1.81946 A20 2.06967 -0.00001 0.00000 0.00015 0.00015 2.06982 A21 1.72189 0.00004 0.00000 -0.00009 -0.00009 1.72179 A22 2.03042 -0.00002 0.00000 0.00002 0.00002 2.03044 A23 2.10764 0.00001 0.00000 0.00004 0.00004 2.10768 A24 2.12759 0.00000 0.00000 -0.00004 -0.00004 2.12755 A25 2.06727 -0.00001 0.00000 0.00011 0.00011 2.06738 A26 2.08853 0.00001 0.00000 0.00001 0.00001 2.08854 A27 2.10587 0.00000 0.00000 -0.00003 -0.00003 2.10583 A28 1.97012 -0.00001 0.00000 0.00004 0.00004 1.97016 A29 2.06272 -0.00005 0.00000 0.00006 0.00006 2.06278 D1 0.00500 0.00000 0.00000 0.00056 0.00056 0.00556 D2 -3.06781 0.00001 0.00000 0.00022 0.00022 -3.06759 D3 -3.13615 0.00000 0.00000 0.00029 0.00029 -3.13587 D4 0.07422 0.00000 0.00000 -0.00005 -0.00005 0.07417 D5 0.30076 -0.00001 0.00000 0.00022 0.00022 0.30098 D6 -2.87053 0.00000 0.00000 0.00032 0.00032 -2.87021 D7 -2.90518 -0.00002 0.00000 0.00054 0.00054 -2.90464 D8 0.20672 0.00000 0.00000 0.00064 0.00064 0.20736 D9 -2.73522 -0.00001 0.00000 -0.00102 -0.00102 -2.73624 D10 -0.11119 0.00002 0.00000 0.00088 0.00088 -0.11032 D11 0.46855 -0.00001 0.00000 -0.00133 -0.00133 0.46722 D12 3.09258 0.00003 0.00000 0.00057 0.00057 3.09315 D13 0.05294 0.00001 0.00000 0.00032 0.00032 0.05326 D14 -3.10661 0.00001 0.00000 0.00008 0.00008 -3.10653 D15 -3.05688 0.00000 0.00000 0.00022 0.00022 -3.05667 D16 0.06675 -0.00001 0.00000 -0.00002 -0.00002 0.06673 D17 -0.79188 -0.00001 0.00000 0.00014 0.00014 -0.79175 D18 1.11432 -0.00005 0.00000 -0.00017 -0.00017 1.11415 D19 2.90607 -0.00002 0.00000 -0.00037 -0.00037 2.90569 D20 2.32184 0.00001 0.00000 0.00023 0.00023 2.32207 D21 -2.05514 -0.00004 0.00000 -0.00007 -0.00007 -2.05522 D22 -0.26339 -0.00001 0.00000 -0.00028 -0.00028 -0.26368 D23 -0.61864 0.00001 0.00000 0.00126 0.00126 -0.61738 D24 2.74280 0.00001 0.00000 0.00084 0.00084 2.74364 D25 3.05116 -0.00002 0.00000 -0.00068 -0.00068 3.05048 D26 0.12942 -0.00002 0.00000 -0.00110 -0.00110 0.12832 D27 0.68512 0.00001 0.00000 -0.00029 -0.00029 0.68484 D28 -2.65285 0.00000 0.00000 -0.00014 -0.00014 -2.65300 D29 -1.13413 0.00004 0.00000 -0.00003 -0.00003 -1.13416 D30 1.81108 0.00003 0.00000 0.00011 0.00011 1.81119 D31 -3.02573 0.00002 0.00000 0.00016 0.00016 -3.02557 D32 -0.08052 0.00001 0.00000 0.00031 0.00031 -0.08022 D33 -1.37641 -0.00001 0.00000 -0.00002 -0.00002 -1.37643 D34 0.71184 0.00002 0.00000 0.00006 0.00006 0.71190 D35 2.85073 0.00001 0.00000 0.00011 0.00011 2.85084 D36 0.02679 -0.00001 0.00000 -0.00044 -0.00044 0.02635 D37 2.94627 0.00000 0.00000 -0.00001 -0.00001 2.94626 D38 -2.91599 0.00000 0.00000 -0.00059 -0.00059 -2.91658 D39 0.00349 0.00000 0.00000 -0.00016 -0.00016 0.00333 D40 -1.62592 0.00000 0.00000 -0.00012 -0.00012 -1.62605 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-7.186971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C8H8O2S1|AD5215| 05-Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|C,1.7057867876,2.1174115219, 0.0654697663|C,1.1044639518,0.939986909,0.3190100577|C,1.5763256153,-0 .3712220688,-0.1952085112|C,2.795310314,-0.6363647512,-0.6894472073|H, 2.5950260322,2.1895541538,-0.5505206342|C,-0.1592196848,0.8700167661,1 .0844173761|C,0.5556082724,-1.4417451617,-0.0824585368|H,3.581939496,0 .1100688873,-0.7101017343|C,-0.1456003182,-1.534808477,1.1530907352|C, -0.4915889218,-0.3438338431,1.7499941508|H,-0.5431557664,-2.4835793304 ,1.4947959495|H,-1.177699549,-0.3249641391,2.5908614065|H,1.3169053771 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File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 12:08:02 2017.