Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1036. 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 15-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=1,11=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=1,11=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 0.65581 -0.72867 -0.64615 C 0.65665 0.73109 -0.64429 C 1.80267 1.41325 -0.05687 C 2.8535 0.72235 0.44725 C 2.85251 -0.72559 0.44552 C 1.80079 -1.41383 -0.06042 C -0.48621 -1.41061 -0.99233 C -0.48416 1.4156 -0.98895 H 1.78555 2.503 -0.05536 H 3.7207 1.22913 0.86942 H 3.71895 -1.23458 0.86658 H 1.78225 -2.50356 -0.06175 H -1.17749 -1.08857 -1.76545 H -1.1773 1.09622 -1.76139 S -1.81077 -0.00026 0.3702 O -3.12588 0.00015 -0.18046 O -1.42239 -0.00308 1.74018 H -0.59996 2.46764 -0.75473 H -0.60363 -2.46312 -0.76097 Add virtual bond connecting atoms S15 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4572 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4479 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.086 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3664 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3689 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.424 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9835 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7988 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3867 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9737 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8194 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3799 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1452 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4352 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.621 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7841 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5931 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7849 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6214 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4103 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1464 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4356 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1318 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3958 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1972 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7723 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.2749 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1776 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.334 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1894 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7755 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3455 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2865 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 68.0095 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1028 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5844 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9812 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1444 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.6051 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2855 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4356 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.308 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4618 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3169 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5477 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0075 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7257 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.717 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0162 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4724 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5144 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.01 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9768 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.9401 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4587 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9377 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7091 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.8922 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4132 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4652 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5161 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0298 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9514 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.7983 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4162 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9354 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8264 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9591 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4399 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.5112 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7791 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5122 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1976 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0085 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7133 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7291 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0073 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.5026 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5265 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7865 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1844 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3984 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1567 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6738 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5739 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.4645 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7772 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -81.26 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 66.4922 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.397 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1632 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6179 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5489 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4441 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7897 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 81.335 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -66.4982 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655813 -0.728674 -0.646149 2 6 0 0.656654 0.731087 -0.644286 3 6 0 1.802668 1.413252 -0.056871 4 6 0 2.853502 0.722349 0.447249 5 6 0 2.852513 -0.725592 0.445517 6 6 0 1.800786 -1.413834 -0.060420 7 6 0 -0.486211 -1.410612 -0.992326 8 6 0 -0.484163 1.415601 -0.988945 9 1 0 1.785551 2.503003 -0.055363 10 1 0 3.720698 1.229128 0.869421 11 1 0 3.718954 -1.234577 0.866581 12 1 0 1.782254 -2.503564 -0.061745 13 1 0 -1.177491 -1.088574 -1.765452 14 1 0 -1.177297 1.096216 -1.761394 15 16 0 -1.810769 -0.000261 0.370204 16 8 0 -3.125882 0.000151 -0.180458 17 8 0 -1.422388 -0.003080 1.740181 18 1 0 -0.599956 2.467637 -0.754733 19 1 0 -0.603634 -2.463115 -0.760970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459762 0.000000 3 C 2.500074 1.457310 0.000000 4 C 2.851460 2.453093 1.354893 0.000000 5 C 2.453005 2.851558 2.434999 1.447942 0.000000 6 C 1.457219 2.500125 2.827089 2.434998 1.354909 7 C 1.374444 2.452376 3.753432 4.216110 3.699152 8 C 2.452544 1.374341 2.469486 3.699089 4.216135 9 H 3.474057 2.181954 1.089886 2.136321 3.437021 10 H 3.939982 3.453653 2.137933 1.089533 2.180452 11 H 3.453567 3.940081 3.396456 2.180460 1.089532 12 H 2.181887 3.474089 3.916872 3.437028 2.136341 13 H 2.177928 2.816428 4.249674 4.942104 4.610973 14 H 2.816787 2.178216 3.447623 4.611423 4.942551 15 S 2.765427 2.766268 3.903503 4.720543 4.719955 16 O 3.879339 3.880333 5.128619 6.055462 6.054730 17 O 3.246533 3.247630 3.954286 4.525611 4.524705 18 H 3.435862 2.146363 2.715021 4.051810 4.853540 19 H 2.146550 3.435821 4.616521 4.853737 4.052104 6 7 8 9 10 6 C 0.000000 7 C 2.469578 0.000000 8 C 3.753512 2.826216 0.000000 9 H 3.916870 4.621167 2.684329 0.000000 10 H 3.396456 5.304000 4.600995 2.494549 0.000000 11 H 2.137951 4.601080 5.304019 4.307845 2.463707 12 H 1.089888 2.684485 4.621277 5.006572 4.307856 13 H 3.447182 1.085956 2.711929 4.960186 6.025492 14 H 4.250017 2.711688 1.085872 3.697034 5.561403 15 S 3.902173 2.366439 2.368931 4.402381 5.688387 16 O 5.126970 3.101168 3.104163 5.513809 7.034791 17 O 3.952372 3.213124 3.215750 4.449191 5.359841 18 H 4.616433 3.887185 1.083994 2.486164 4.779104 19 H 2.715326 1.084009 3.887246 5.555935 5.915292 11 12 13 14 15 11 H 0.000000 12 H 2.494579 0.000000 13 H 5.560943 3.696607 0.000000 14 H 6.025954 4.960460 2.184794 0.000000 15 S 5.687509 4.400332 2.479212 2.479367 0.000000 16 O 7.033678 5.511123 2.737472 2.738193 1.425746 17 O 5.358466 4.446244 3.678007 3.678253 1.423968 18 H 5.915068 5.555897 3.741889 1.796520 2.970197 19 H 4.779435 2.486567 1.796569 3.741494 2.966880 16 17 18 19 16 O 0.000000 17 O 2.567247 0.000000 18 H 3.577510 3.606305 0.000000 19 H 3.573011 3.602483 4.930757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655813 -0.728674 -0.646149 2 6 0 0.656654 0.731087 -0.644286 3 6 0 1.802668 1.413252 -0.056871 4 6 0 2.853502 0.722349 0.447249 5 6 0 2.852513 -0.725592 0.445517 6 6 0 1.800786 -1.413834 -0.060420 7 6 0 -0.486211 -1.410612 -0.992326 8 6 0 -0.484163 1.415601 -0.988945 9 1 0 1.785551 2.503003 -0.055363 10 1 0 3.720698 1.229128 0.869421 11 1 0 3.718954 -1.234577 0.866581 12 1 0 1.782254 -2.503564 -0.061745 13 1 0 -1.177491 -1.088574 -1.765452 14 1 0 -1.177297 1.096216 -1.761394 15 16 0 -1.810769 -0.000261 0.370204 16 8 0 -3.125882 0.000151 -0.180458 17 8 0 -1.422388 -0.003080 1.740181 18 1 0 -0.599956 2.467637 -0.754733 19 1 0 -0.603634 -2.463115 -0.760970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055762 0.7010682 0.6545814 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.239307229415 -1.376994484669 -1.221044801357 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 1.239307229415 -1.376994484669 -1.221044801357 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 1.239307229415 -1.376994484669 -1.221044801357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.239307229415 -1.376994484669 -1.221044801357 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.240896517410 1.381554024782 -1.217524241571 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 1.240896517410 1.381554024782 -1.217524241571 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 1.240896517410 1.381554024782 -1.217524241571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.240896517410 1.381554024782 -1.217524241571 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.406549135096 2.670659029990 -0.107470765222 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 3.406549135096 2.670659029990 -0.107470765222 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 3.406549135096 2.670659029990 -0.107470765222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.406549135096 2.670659029990 -0.107470765222 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.392337592818 1.365041555217 0.845177972888 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 5.392337592818 1.365041555217 0.845177972888 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 5.392337592818 1.365041555217 0.845177972888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.392337592818 1.365041555217 0.845177972888 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 5.390468625585 -1.371170391341 0.841904967226 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 C5 Shell 18 SP 3 bf 62 - 65 5.390468625585 -1.371170391341 0.841904967226 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 C5 Shell 19 SP 1 bf 66 - 69 5.390468625585 -1.371170391341 0.841904967226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 5.390468625585 -1.371170391341 0.841904967226 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.402992615672 -2.671759264088 -0.114177403268 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 22 SP 3 bf 77 - 80 3.402992615672 -2.671759264088 -0.114177403268 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 23 SP 1 bf 81 - 84 3.402992615672 -2.671759264088 -0.114177403268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.402992615672 -2.671759264088 -0.114177403268 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -0.918805380996 -2.665670522124 -1.875224524861 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 26 SP 3 bf 92 - 95 -0.918805380996 -2.665670522124 -1.875224524861 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 27 SP 1 bf 96 - 99 -0.918805380996 -2.665670522124 -1.875224524861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -0.918805380996 -2.665670522124 -1.875224524861 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -0.914935167052 2.675098041038 -1.868835360806 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 C8 Shell 30 SP 3 bf 107 - 110 -0.914935167052 2.675098041038 -1.868835360806 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 C8 Shell 31 SP 1 bf 111 - 114 -0.914935167052 2.675098041038 -1.868835360806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -0.914935167052 2.675098041038 -1.868835360806 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 3.374202714019 4.729989973361 -0.104621058214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 3.374202714019 4.729989973361 -0.104621058214 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 7.031100546183 2.322715058292 1.642967433860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 7.031100546183 2.322715058292 1.642967433860 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 7.027804816015 -2.333012663895 1.637600611643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 7.027804816015 -2.333012663895 1.637600611643 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 3.367972189839 -4.731050522518 -0.116681290394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 3.367972189839 -4.731050522518 -0.116681290394 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -2.225135255890 -2.057106884332 -3.336220931074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -2.225135255890 -2.057106884332 -3.336220931074 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -2.224768606639 2.071547873532 -3.328552422427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -2.224768606639 2.071547873532 -3.328552422427 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 45 S 6 bf 133 - 133 -3.421857220760 -0.000493355188 0.699584022980 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 S15 Shell 46 SP 6 bf 134 - 137 -3.421857220760 -0.000493355188 0.699584022980 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 S15 Shell 47 SP 3 bf 138 - 141 -3.421857220760 -0.000493355188 0.699584022980 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 S15 Shell 48 SP 1 bf 142 - 145 -3.421857220760 -0.000493355188 0.699584022980 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 49 D 1 bf 146 - 151 -3.421857220760 -0.000493355188 0.699584022980 0.6500000000D+00 0.1000000000D+01 Atom O16 Shell 50 S 6 bf 152 - 152 -5.907060624550 0.000285237490 -0.341016348807 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 O16 Shell 51 SP 3 bf 153 - 156 -5.907060624550 0.000285237490 -0.341016348807 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 O16 Shell 52 SP 1 bf 157 - 160 -5.907060624550 0.000285237490 -0.341016348807 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 53 D 1 bf 161 - 166 -5.907060624550 0.000285237490 -0.341016348807 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 54 S 6 bf 167 - 167 -2.687923495599 -0.005820500690 3.288465361332 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 55 SP 3 bf 168 - 171 -2.687923495599 -0.005820500690 3.288465361332 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 56 SP 1 bf 172 - 175 -2.687923495599 -0.005820500690 3.288465361332 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 57 D 1 bf 176 - 181 -2.687923495599 -0.005820500690 3.288465361332 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 -1.133752204749 4.663157965221 -1.426238823770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 -1.133752204749 4.663157965221 -1.426238823770 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 -1.140702713115 -4.654612943886 -1.438025045661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 -1.140702713115 -4.654612943886 -1.438025045661 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.0549328420 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= 185 RedAO= T EigKep= 4.85D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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=151355679. 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) = -858.175483713 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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=151239596. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 2.37D-01 2.49D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 4.77D-02 6.11D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 3.87D-04 3.17D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.70D-06 1.48D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 2.81D-09 8.35D-06. 51 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 3.94D-12 2.47D-07. 11 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.25D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 332 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.05173 -19.17001 -19.16505 -10.22296 -10.22295 Alpha occ. eigenvalues -- -10.21731 -10.21695 -10.20400 -10.20398 -10.20259 Alpha occ. eigenvalues -- -10.20223 -8.08971 -6.05396 -6.05239 -6.04967 Alpha occ. eigenvalues -- -1.12168 -1.03328 -0.87533 -0.80305 -0.78476 Alpha occ. eigenvalues -- -0.71703 -0.67643 -0.60776 -0.59923 -0.58249 Alpha occ. eigenvalues -- -0.51970 -0.50403 -0.48502 -0.46980 -0.46858 Alpha occ. eigenvalues -- -0.46033 -0.43987 -0.43540 -0.42500 -0.41304 Alpha occ. eigenvalues -- -0.37396 -0.36994 -0.34689 -0.34378 -0.33241 Alpha occ. eigenvalues -- -0.32061 -0.29081 -0.24622 -0.22672 Alpha virt. eigenvalues -- -0.06471 -0.05750 0.00526 0.03169 0.06485 Alpha virt. eigenvalues -- 0.08886 0.09661 0.11129 0.13820 0.14706 Alpha virt. eigenvalues -- 0.15849 0.16421 0.16658 0.18506 0.20432 Alpha virt. eigenvalues -- 0.23991 0.26641 0.31166 0.31447 0.32906 Alpha virt. eigenvalues -- 0.33758 0.35169 0.38307 0.43028 0.46908 Alpha virt. eigenvalues -- 0.47656 0.47832 0.49872 0.51170 0.52555 Alpha virt. eigenvalues -- 0.56248 0.56646 0.57091 0.59018 0.59186 Alpha virt. eigenvalues -- 0.60305 0.61842 0.62580 0.63228 0.64706 Alpha virt. eigenvalues -- 0.67670 0.67689 0.70686 0.73336 0.78718 Alpha virt. eigenvalues -- 0.79203 0.79397 0.81282 0.81927 0.82938 Alpha virt. eigenvalues -- 0.83223 0.84144 0.84792 0.88586 0.91211 Alpha virt. eigenvalues -- 0.93339 0.93397 0.94919 0.95166 0.98204 Alpha virt. eigenvalues -- 0.99471 1.00531 1.02507 1.05707 1.06967 Alpha virt. eigenvalues -- 1.07664 1.11959 1.14259 1.15453 1.17213 Alpha virt. eigenvalues -- 1.17948 1.18895 1.24064 1.27446 1.28655 Alpha virt. eigenvalues -- 1.34378 1.42746 1.43500 1.44486 1.45927 Alpha virt. eigenvalues -- 1.47844 1.48410 1.49237 1.53679 1.57057 Alpha virt. eigenvalues -- 1.71577 1.72810 1.76096 1.77567 1.77620 Alpha virt. eigenvalues -- 1.80569 1.80760 1.85125 1.88656 1.89460 Alpha virt. eigenvalues -- 1.91054 1.93111 1.94948 1.95604 1.97113 Alpha 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178 4ZZ 0.01432 179 4XY 0.00102 180 4XZ 0.01030 181 4YZ 0.01048 182 18 H 1S 0.52538 183 2S 0.29368 184 19 H 1S 0.52536 185 2S 0.29361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740133 0.485691 -0.013942 -0.038150 -0.017980 0.457621 2 C 0.485691 4.739463 0.457534 -0.017974 -0.038134 -0.013948 3 C -0.013942 0.457534 4.979011 0.563376 -0.025702 -0.056841 4 C -0.038150 -0.017974 0.563376 4.878750 0.482359 -0.025705 5 C -0.017980 -0.038134 -0.025702 0.482359 4.878797 0.563329 6 C 0.457621 -0.013948 -0.056841 -0.025705 0.563329 4.978907 7 C 0.411686 -0.076113 0.012129 -0.000284 0.008324 -0.075716 8 C -0.076123 0.412182 -0.075705 0.008325 -0.000284 0.012129 9 H 0.004781 -0.041041 0.354643 -0.042668 0.004481 0.000451 10 H 0.000773 0.003618 -0.037543 0.357043 -0.041132 0.004441 11 H 0.003619 0.000773 0.004441 -0.041131 0.357035 -0.037540 12 H -0.041022 0.004781 0.000451 0.004480 -0.042668 0.354643 13 H -0.017419 -0.006654 -0.000126 0.000004 -0.000168 0.003256 14 H -0.006674 -0.017363 0.003262 -0.000168 0.000004 -0.000127 15 S -0.066770 -0.066617 -0.001586 0.000250 0.000252 -0.001565 16 O 0.002385 0.002373 -0.000002 0.000000 0.000000 -0.000002 17 O 0.006618 0.006595 0.000489 -0.000049 -0.000049 0.000494 18 H 0.003736 -0.020597 -0.005400 0.000139 0.000022 -0.000172 19 H -0.020611 0.003732 -0.000172 0.000022 0.000139 -0.005383 7 8 9 10 11 12 1 C 0.411686 -0.076123 0.004781 0.000773 0.003619 -0.041022 2 C -0.076113 0.412182 -0.041041 0.003618 0.000773 0.004781 3 C 0.012129 -0.075705 0.354643 -0.037543 0.004441 0.000451 4 C -0.000284 0.008325 -0.042668 0.357043 -0.041131 0.004480 5 C 0.008324 -0.000284 0.004481 -0.041132 0.357035 -0.042668 6 C -0.075716 0.012129 0.000451 0.004441 -0.037540 0.354643 7 C 5.567102 -0.069981 -0.000170 0.000008 -0.000202 -0.009155 8 C -0.069981 5.565324 -0.009153 -0.000202 0.000008 -0.000170 9 H -0.000170 -0.009153 0.592839 -0.005658 -0.000179 0.000017 10 H 0.000008 -0.000202 -0.005658 0.585318 -0.004829 -0.000179 11 H -0.000202 0.000008 -0.000179 -0.004829 0.585313 -0.005656 12 H -0.009155 -0.000170 0.000017 -0.000179 -0.005656 0.592821 13 H 0.340396 0.004311 -0.000003 0.000000 0.000002 -0.000007 14 H 0.004354 0.340329 -0.000007 0.000002 0.000000 -0.000003 15 S 0.107764 0.108297 0.000024 0.000000 0.000000 0.000024 16 O -0.021340 -0.021284 0.000001 0.000000 0.000000 0.000001 17 O -0.018418 -0.018345 0.000001 0.000000 0.000000 0.000001 18 H 0.000825 0.353368 0.006114 -0.000014 0.000000 0.000002 19 H 0.353333 0.000827 0.000002 0.000000 -0.000014 0.006108 13 14 15 16 17 18 1 C -0.017419 -0.006674 -0.066770 0.002385 0.006618 0.003736 2 C -0.006654 -0.017363 -0.066617 0.002373 0.006595 -0.020597 3 C -0.000126 0.003262 -0.001586 -0.000002 0.000489 -0.005400 4 C 0.000004 -0.000168 0.000250 0.000000 -0.000049 0.000139 5 C -0.000168 0.000004 0.000252 0.000000 -0.000049 0.000022 6 C 0.003256 -0.000127 -0.001565 -0.000002 0.000494 -0.000172 7 C 0.340396 0.004354 0.107764 -0.021340 -0.018418 0.000825 8 C 0.004311 0.340329 0.108297 -0.021284 -0.018345 0.353368 9 H -0.000003 -0.000007 0.000024 0.000001 0.000001 0.006114 10 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000014 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000007 -0.000003 0.000024 0.000001 0.000001 0.000002 13 H 0.538373 0.008816 -0.043503 0.007911 0.001254 -0.000157 14 H 0.008816 0.538417 -0.043503 0.007935 0.001252 -0.035407 15 S -0.043503 -0.043503 14.598464 0.255818 0.292596 0.000272 16 O 0.007911 0.007935 0.255818 8.242321 -0.021705 0.000134 17 O 0.001254 0.001252 0.292596 -0.021705 8.183545 -0.000228 18 H -0.000157 -0.035407 0.000272 0.000134 -0.000228 0.516427 19 H -0.035365 -0.000157 0.000254 0.000137 -0.000229 -0.000002 19 1 C -0.020611 2 C 0.003732 3 C -0.000172 4 C 0.000022 5 C 0.000139 6 C -0.005383 7 C 0.353333 8 C 0.000827 9 H 0.000002 10 H 0.000000 11 H -0.000014 12 H 0.006108 13 H -0.035365 14 H -0.000157 15 S 0.000254 16 O 0.000137 17 O -0.000229 18 H -0.000002 19 H 0.516344 Mulliken charges: 1 1 C 0.181647 2 C 0.181699 3 C -0.158316 4 C -0.128621 5 C -0.128625 6 C -0.158271 7 C -0.534541 8 C -0.533853 9 H 0.135524 10 H 0.138354 11 H 0.138361 12 H 0.135531 13 H 0.199078 14 H 0.199038 15 S 0.859528 16 O -0.454682 17 O -0.433821 18 H 0.180937 19 H 0.181034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.181647 2 C 0.181699 3 C -0.022793 4 C 0.009733 5 C 0.009736 6 C -0.022740 7 C -0.154429 8 C -0.153878 15 S 0.859528 16 O -0.454682 17 O -0.433821 APT charges: 1 1 C -0.343740 2 C -0.344172 3 C -0.602412 4 C -0.410464 5 C -0.410422 6 C -0.602392 7 C -0.869309 8 C -0.868494 9 H 0.524299 10 H 0.744239 11 H 0.744102 12 H 0.524115 13 H 0.450710 14 H 0.450402 15 S 0.057774 16 O 0.118506 17 O -0.243823 18 H 0.540645 19 H 0.540436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.343740 2 C -0.344172 3 C -0.078113 4 C 0.333775 5 C 0.333680 6 C -0.078277 7 C 0.121837 8 C 0.122553 15 S 0.057774 16 O 0.118506 17 O -0.243823 Electronic spatial extent (au): = 1850.9370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7801 Y= 0.0029 Z= -1.7463 Tot= 3.2831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9159 YY= -61.3562 ZZ= -74.3074 XY= -0.0061 XZ= 5.0876 YZ= 0.0158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7228 YY= 8.8370 ZZ= -4.1142 XY= -0.0061 XZ= 5.0876 YZ= 0.0158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.4723 YYY= -0.0042 ZZZ= -1.6901 XYY= -6.7740 XXY= -0.0191 XXZ= 14.2478 XZZ= -9.6792 YZZ= 0.0117 YYZ= 2.0809 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1639.7366 YYYY= -452.7805 ZZZZ= -331.7938 XXXY= -0.0431 XXXZ= 26.5053 YYYX= 0.0073 YYYZ= 0.0480 ZZZX= 10.5409 ZZZY= 0.0052 XXYY= -325.0696 XXZZ= -321.7236 YYZZ= -140.9175 XXYZ= 0.0222 YYXZ= 3.8161 ZZXY= -0.0205 N-N= 6.990549328420D+02 E-N=-3.414350512102D+03 KE= 8.527783545147D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.051731 120.980460 2 O -19.170009 29.027073 3 O -19.165053 29.026452 4 O -10.222957 15.881264 5 O -10.222951 15.881343 6 O -10.217309 15.879100 7 O -10.216952 15.885815 8 O -10.204001 15.876774 9 O -10.203984 15.878369 10 O -10.202585 15.879810 11 O -10.202232 15.888049 12 O -8.089708 18.514919 13 O -6.053963 17.493250 14 O -6.052386 17.528683 15 O -6.049671 17.517366 16 O -1.121680 2.813003 17 O -1.033282 2.988179 18 O -0.875332 1.482276 19 O -0.803051 1.536044 20 O -0.784761 1.573852 21 O -0.717029 1.615296 22 O -0.676425 1.549868 23 O -0.607764 1.340846 24 O -0.599230 2.873443 25 O -0.582488 1.445713 26 O -0.519702 1.104295 27 O -0.504028 1.345887 28 O -0.485019 1.441787 29 O -0.469798 1.895317 30 O -0.468577 1.874018 31 O -0.460328 2.518867 32 O -0.439873 1.459765 33 O -0.435401 1.205374 34 O -0.424996 1.154193 35 O -0.413037 1.301507 36 O -0.373964 1.256117 37 O -0.369936 1.485288 38 O -0.346887 1.381125 39 O -0.343775 2.254793 40 O -0.332413 2.296549 41 O -0.320611 1.625002 42 O -0.290812 1.222442 43 O -0.246224 1.831627 44 O -0.226725 1.377978 45 V -0.064710 1.813298 46 V -0.057500 2.430805 47 V 0.005263 1.430119 48 V 0.031692 1.775603 49 V 0.064854 2.140295 50 V 0.088864 0.948362 51 V 0.096614 1.266020 52 V 0.111286 1.006142 53 V 0.138201 1.190632 54 V 0.147055 1.610249 55 V 0.158489 1.112600 56 V 0.164205 1.852311 57 V 0.166580 1.167443 58 V 0.185056 1.268579 59 V 0.204319 1.406494 60 V 0.239912 1.732214 61 V 0.266413 1.693833 62 V 0.311657 1.612019 63 V 0.314468 1.574107 64 V 0.329065 1.633733 65 V 0.337577 2.609002 66 V 0.351694 1.740470 67 V 0.383074 1.697184 68 V 0.430276 2.306280 69 V 0.469076 2.281542 70 V 0.476561 1.939224 71 V 0.478323 2.817445 72 V 0.498716 1.912448 73 V 0.511699 2.020383 74 V 0.525552 2.142598 75 V 0.562478 2.191604 76 V 0.566462 2.105073 77 V 0.570906 2.238505 78 V 0.590184 2.157201 79 V 0.591857 2.219473 80 V 0.603047 1.832204 81 V 0.618421 2.242038 82 V 0.625802 2.174047 83 V 0.632285 2.246340 84 V 0.647061 2.354333 85 V 0.676697 2.378515 86 V 0.676892 2.652135 87 V 0.706855 2.258167 88 V 0.733364 2.606966 89 V 0.787175 2.603974 90 V 0.792027 2.573633 91 V 0.793971 2.454719 92 V 0.812818 2.405592 93 V 0.819275 2.934862 94 V 0.829383 2.723333 95 V 0.832230 2.797497 96 V 0.841437 2.726647 97 V 0.847917 2.625988 98 V 0.885856 2.484351 99 V 0.912111 2.709241 100 V 0.933385 2.691529 101 V 0.933974 2.618902 102 V 0.949191 2.750544 103 V 0.951656 2.963273 104 V 0.982041 2.709310 105 V 0.994707 2.493409 106 V 1.005309 2.547910 107 V 1.025066 2.633597 108 V 1.057072 2.996911 109 V 1.069673 2.662796 110 V 1.076643 2.174878 111 V 1.119589 2.882904 112 V 1.142588 3.271482 113 V 1.154532 2.609472 114 V 1.172131 2.521475 115 V 1.179483 4.109053 116 V 1.188953 3.060730 117 V 1.240643 2.772956 118 V 1.274462 2.583206 119 V 1.286546 2.635871 120 V 1.343784 2.514260 121 V 1.427460 2.571005 122 V 1.435004 2.626530 123 V 1.444863 2.561857 124 V 1.459269 2.875180 125 V 1.478439 2.692333 126 V 1.484105 2.732505 127 V 1.492375 2.645262 128 V 1.536792 2.765323 129 V 1.570572 2.813726 130 V 1.715767 2.963891 131 V 1.728104 3.147183 132 V 1.760961 2.817739 133 V 1.775674 2.881571 134 V 1.776204 2.846611 135 V 1.805688 2.965473 136 V 1.807598 2.902291 137 V 1.851248 3.206103 138 V 1.886561 3.150629 139 V 1.894601 3.236003 140 V 1.910536 3.246630 141 V 1.931107 3.337303 142 V 1.949475 3.371144 143 V 1.956039 3.405500 144 V 1.971129 3.397535 145 V 1.983378 3.451468 146 V 2.012245 3.374232 147 V 2.015175 3.314612 148 V 2.044157 3.504566 149 V 2.098208 3.429914 150 V 2.128016 3.483419 151 V 2.139025 3.539128 152 V 2.170816 3.578420 153 V 2.204607 3.440601 154 V 2.239268 3.585827 155 V 2.279013 3.598141 156 V 2.299567 3.808840 157 V 2.301177 3.776807 158 V 2.324013 3.649392 159 V 2.333950 3.678667 160 V 2.385113 3.819719 161 V 2.515430 4.224580 162 V 2.556828 3.933659 163 V 2.598113 4.114980 164 V 2.620192 3.935090 165 V 2.653886 4.443250 166 V 2.697470 4.297990 167 V 2.756410 4.554534 168 V 2.784791 4.765901 169 V 2.799313 4.621176 170 V 2.818696 4.613408 171 V 2.840053 5.203061 172 V 2.941886 4.760627 173 V 3.129571 4.940443 174 V 3.363978 5.199819 175 V 3.708097 10.202604 176 V 3.932937 10.853974 177 V 3.949427 12.404682 178 V 4.080047 10.199316 179 V 4.121749 10.191702 180 V 4.192087 10.394210 181 V 4.215966 10.299906 182 V 4.261764 10.402466 183 V 4.378599 10.297446 184 V 4.397526 10.158015 185 V 4.708359 10.448286 Total kinetic energy from orbitals= 8.527783545147D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 288.765 0.012 206.686 26.678 -0.005 136.106 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 0.045102036 0.015621543 0.007237224 2 6 0.045081883 -0.015729083 0.007192143 3 6 -0.022810273 0.000405152 -0.011098479 4 6 0.011397763 -0.021563027 0.005001164 5 6 0.011435858 0.021539356 0.005047192 6 6 -0.022812855 -0.000338405 -0.011094884 7 6 -0.032122092 -0.006384616 0.002278512 8 6 -0.032123640 0.006428756 0.002373499 9 1 0.000814036 -0.001925579 0.000702542 10 1 -0.002702343 0.001069806 -0.001325827 11 1 -0.002698380 -0.001062098 -0.001337018 12 1 0.000811128 0.001925109 0.000716591 13 1 0.003527770 0.002252664 -0.002776806 14 1 0.003549950 -0.002271004 -0.002851316 15 16 0.056720417 0.000265573 -0.065242372 16 8 -0.068148001 -0.000052485 -0.000887956 17 8 -0.002337670 -0.000174584 0.062815702 18 1 0.003653599 0.003398861 0.001629874 19 1 0.003660813 -0.003405938 0.001620218 ------------------------------------------------------------------- Cartesian Forces: Max 0.068148001 RMS 0.021172928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063202693 RMS 0.010453675 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02273 -0.00341 0.00868 0.01206 0.01330 Eigenvalues --- 0.01357 0.01748 0.01763 0.01962 0.02069 Eigenvalues --- 0.02109 0.02196 0.02240 0.02696 0.02707 Eigenvalues --- 0.02773 0.02946 0.03854 0.04127 0.04869 Eigenvalues --- 0.05408 0.09038 0.09999 0.10685 0.11070 Eigenvalues --- 0.11667 0.12428 0.12629 0.15270 0.16237 Eigenvalues --- 0.18577 0.18598 0.19409 0.23880 0.29661 Eigenvalues --- 0.30865 0.32503 0.32575 0.35186 0.35461 Eigenvalues --- 0.35481 0.35635 0.36298 0.36980 0.37013 Eigenvalues --- 0.45965 0.48319 0.54227 0.54630 0.77677 Eigenvalues --- 0.78716 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.51434 0.51350 0.30460 -0.30418 0.25459 D12 R19 R20 A29 R3 1 -0.25418 0.14960 0.14960 -0.10241 -0.07624 RFO step: Lambda0=4.107241871D-03 Lambda=-2.88885401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04885244 RMS(Int)= 0.00303453 Iteration 2 RMS(Cart)= 0.00439832 RMS(Int)= 0.00078968 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00078962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75855 -0.01366 0.00000 -0.00202 -0.00185 2.75670 R2 2.75374 -0.01621 0.00000 -0.02159 -0.02158 2.73216 R3 2.59732 0.03081 0.00000 0.02095 0.02113 2.61846 R4 2.75392 -0.01621 0.00000 -0.01158 -0.01159 2.74233 R5 2.59713 0.03080 0.00000 0.00551 0.00550 2.60263 R6 2.56038 0.01068 0.00000 0.00687 0.00686 2.56724 R7 2.05959 -0.00194 0.00000 -0.00222 -0.00222 2.05737 R8 2.73621 -0.01549 0.00000 -0.01540 -0.01540 2.72081 R9 2.05892 -0.00217 0.00000 -0.00238 -0.00238 2.05653 R10 2.56041 0.01069 0.00000 0.01015 0.01016 2.57056 R11 2.05892 -0.00217 0.00000 -0.00221 -0.00221 2.05671 R12 2.05959 -0.00194 0.00000 -0.00236 -0.00236 2.05723 R13 2.05216 0.00201 0.00000 0.00005 0.00016 2.05232 R14 4.47192 0.00497 0.00000 -0.03982 -0.04017 4.43176 R15 2.04848 0.00326 0.00000 0.00280 0.00280 2.05128 R16 2.05200 0.00203 0.00000 -0.00327 -0.00272 2.04928 R17 4.47663 0.00494 0.00000 0.23258 0.23233 4.70896 R18 2.04845 0.00326 0.00000 0.00155 0.00155 2.05001 R19 4.68503 -0.00325 0.00000 -0.00008 0.00017 4.68520 R20 4.68532 -0.00324 0.00000 0.06193 0.06178 4.74711 R21 2.69427 0.06320 0.00000 0.03049 0.03049 2.72476 R22 2.69091 0.05980 0.00000 0.03023 0.03023 2.72114 A1 2.05920 0.00286 0.00000 0.00116 0.00111 2.06031 A2 2.09088 -0.00516 0.00000 -0.00211 -0.00196 2.08893 A3 2.11860 0.00206 0.00000 0.00000 -0.00011 2.11849 A4 2.05903 0.00288 0.00000 0.00148 0.00147 2.06050 A5 2.09124 -0.00516 0.00000 0.00947 0.00939 2.10063 A6 2.11848 0.00204 0.00000 -0.00820 -0.00824 2.11024 A7 2.11904 -0.00055 0.00000 -0.00077 -0.00077 2.11827 A8 2.04457 0.00131 0.00000 0.00478 0.00478 2.04935 A9 2.11944 -0.00076 0.00000 -0.00405 -0.00405 2.11539 A10 2.10477 -0.00234 0.00000 -0.00253 -0.00253 2.10224 A11 2.12269 -0.00125 0.00000 -0.00704 -0.00704 2.11564 A12 2.05572 0.00358 0.00000 0.00956 0.00956 2.06528 A13 2.10475 -0.00234 0.00000 0.00052 0.00054 2.10528 A14 2.05573 0.00358 0.00000 0.00874 0.00873 2.06447 A15 2.12269 -0.00125 0.00000 -0.00926 -0.00926 2.11343 A16 2.11901 -0.00055 0.00000 0.00002 0.00004 2.11905 A17 2.04459 0.00131 0.00000 0.00552 0.00551 2.05010 A18 2.11945 -0.00076 0.00000 -0.00557 -0.00558 2.11388 A19 2.16651 -0.00070 0.00000 -0.01420 -0.01477 2.15174 A20 1.59516 0.01058 0.00000 0.03754 0.03806 1.63322 A21 2.11529 -0.00429 0.00000 -0.01100 -0.01102 2.10427 A22 1.95080 0.00292 0.00000 0.01227 0.01196 1.96275 A23 1.97702 -0.00103 0.00000 -0.02340 -0.02346 1.95356 A24 2.16731 -0.00073 0.00000 0.00373 0.00242 2.16973 A25 1.59408 0.01058 0.00000 -0.02011 -0.02008 1.57400 A26 2.11515 -0.00428 0.00000 -0.00288 -0.00288 2.11227 A27 1.95085 0.00295 0.00000 0.01831 0.01780 1.96865 A28 1.97825 -0.00105 0.00000 0.04053 0.04049 2.01874 A29 1.27909 -0.00340 0.00000 -0.02437 -0.02473 1.25436 A30 1.18699 -0.00304 0.00000 -0.01364 -0.01302 1.17397 A31 1.86930 0.00999 0.00000 -0.01141 -0.01176 1.85754 A32 1.98242 0.00547 0.00000 -0.01793 -0.01755 1.96487 A33 1.18650 -0.00302 0.00000 -0.02760 -0.02779 1.15871 A34 1.87002 0.01001 0.00000 0.06177 0.05968 1.92970 A35 1.98278 0.00550 0.00000 0.06837 0.06756 2.05034 A36 0.91255 -0.00344 0.00000 -0.01530 -0.01425 0.89830 A37 1.47368 0.01078 0.00000 0.00351 0.00390 1.47758 A38 2.43138 0.00589 0.00000 -0.01849 -0.01910 2.41229 A39 1.47414 0.01080 0.00000 0.06083 0.05986 1.53399 A40 2.43154 0.00592 0.00000 0.05737 0.05542 2.48696 A41 2.24358 -0.01881 0.00000 -0.05681 -0.06303 2.18055 D1 0.00013 0.00000 0.00000 0.00683 0.00683 0.00696 D2 -2.96227 0.00126 0.00000 -0.00918 -0.00933 -2.97160 D3 2.96212 -0.00126 0.00000 0.00102 0.00105 2.96317 D4 -0.00028 0.00000 0.00000 -0.01499 -0.01511 -0.01539 D5 -0.02570 -0.00092 0.00000 -0.00717 -0.00716 -0.03286 D6 3.13312 -0.00079 0.00000 -0.00528 -0.00526 3.12786 D7 -2.98469 0.00114 0.00000 -0.00104 -0.00108 -2.98577 D8 0.17413 0.00127 0.00000 0.00086 0.00082 0.17495 D9 0.64473 0.00551 0.00000 0.02006 0.01973 0.66446 D10 -0.79340 0.00348 0.00000 -0.02868 -0.02859 -0.82200 D11 -2.86125 -0.00116 0.00000 -0.02252 -0.02256 -2.88381 D12 -2.68273 0.00426 0.00000 0.01416 0.01387 -2.66886 D13 2.16233 0.00222 0.00000 -0.03459 -0.03446 2.12787 D14 0.09448 -0.00242 0.00000 -0.02842 -0.02842 0.06606 D15 0.02557 0.00092 0.00000 -0.00231 -0.00230 0.02327 D16 -3.13315 0.00079 0.00000 -0.00484 -0.00483 -3.13798 D17 2.98503 -0.00113 0.00000 0.01588 0.01586 3.00089 D18 -0.17369 -0.00127 0.00000 0.01336 0.01333 -0.16036 D19 -0.64225 -0.00555 0.00000 0.08929 0.08930 -0.55295 D20 0.79266 -0.00346 0.00000 -0.01587 -0.01578 0.77689 D21 2.86121 0.00116 0.00000 0.01851 0.01856 2.87978 D22 2.68478 -0.00429 0.00000 0.07163 0.07159 2.75637 D23 -2.16349 -0.00221 0.00000 -0.03354 -0.03349 -2.19698 D24 -0.09494 0.00241 0.00000 0.00085 0.00085 -0.09409 D25 -0.02638 -0.00087 0.00000 -0.00216 -0.00216 -0.02854 D26 3.12028 -0.00033 0.00000 -0.00090 -0.00090 3.11938 D27 3.13308 -0.00075 0.00000 0.00038 0.00038 3.13345 D28 -0.00345 -0.00021 0.00000 0.00165 0.00164 -0.00181 D29 0.00015 0.00000 0.00000 0.00210 0.00210 0.00225 D30 -3.13659 0.00053 0.00000 0.00167 0.00167 -3.13492 D31 3.13686 -0.00053 0.00000 0.00083 0.00083 3.13769 D32 0.00013 0.00000 0.00000 0.00041 0.00040 0.00053 D33 0.02623 0.00087 0.00000 0.00275 0.00274 0.02897 D34 -3.13333 0.00076 0.00000 0.00089 0.00088 -3.13245 D35 -3.12041 0.00033 0.00000 0.00324 0.00324 -3.11717 D36 0.00322 0.00022 0.00000 0.00138 0.00138 0.00460 D37 0.87962 -0.00208 0.00000 -0.00712 -0.00650 0.87311 D38 1.34664 -0.00087 0.00000 -0.01435 -0.01465 1.33199 D39 2.68211 0.00547 0.00000 0.05585 0.05475 2.73686 D40 -1.02231 -0.00602 0.00000 -0.07686 -0.07560 -1.09790 D41 3.06243 -0.00156 0.00000 -0.00703 -0.00661 3.05582 D42 -2.75373 -0.00035 0.00000 -0.01426 -0.01476 -2.76849 D43 -1.41826 0.00598 0.00000 0.05593 0.05464 -1.36361 D44 1.16051 -0.00550 0.00000 -0.07677 -0.07570 1.08481 D45 -0.87959 0.00209 0.00000 0.00460 0.00446 -0.87513 D46 -1.34675 0.00087 0.00000 -0.00026 -0.00063 -1.34738 D47 -2.68114 -0.00543 0.00000 0.03742 0.03893 -2.64221 D48 1.02187 0.00598 0.00000 -0.03539 -0.03710 0.98477 D49 -3.06208 0.00156 0.00000 0.00539 0.00555 -3.05653 D50 2.75395 0.00034 0.00000 0.00053 0.00046 2.75441 D51 1.41956 -0.00596 0.00000 0.03821 0.04002 1.45958 D52 -1.16061 0.00545 0.00000 -0.03460 -0.03601 -1.19662 Item Value Threshold Converged? Maximum Force 0.063203 0.000450 NO RMS Force 0.010454 0.000300 NO Maximum Displacement 0.275865 0.001800 NO RMS Displacement 0.052471 0.001200 NO Predicted change in Energy=-8.303739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660913 -0.707384 -0.639192 2 6 0 0.681507 0.751179 -0.653809 3 6 0 1.832492 1.423364 -0.079942 4 6 0 2.877288 0.722918 0.433246 5 6 0 2.851943 -0.716533 0.451720 6 6 0 1.784492 -1.397215 -0.045868 7 6 0 -0.501431 -1.380722 -0.979099 8 6 0 -0.441229 1.459513 -1.020622 9 1 0 1.835461 2.511992 -0.093241 10 1 0 3.748305 1.229452 0.844449 11 1 0 3.705019 -1.241951 0.876841 12 1 0 1.753191 -2.485260 -0.028272 13 1 0 -1.170401 -1.053422 -1.769564 14 1 0 -1.173638 1.113855 -1.741797 15 16 0 -1.853920 -0.035955 0.385548 16 8 0 -3.189317 -0.123112 -0.151237 17 8 0 -1.517079 -0.149062 1.780988 18 1 0 -0.526415 2.520386 -0.810574 19 1 0 -0.615579 -2.435503 -0.749532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458782 0.000000 3 C 2.495084 1.451180 0.000000 4 C 2.847491 2.450294 1.358524 0.000000 5 C 2.447608 2.843794 2.429219 1.439792 0.000000 6 C 1.445797 2.490335 2.821194 2.432842 1.360284 7 C 1.385628 2.459707 3.757469 4.223240 3.705874 8 C 2.460823 1.377253 2.460893 3.697143 4.212832 9 H 3.470159 2.178602 1.088713 2.136207 3.428351 10 H 3.935036 3.446559 2.135987 1.088271 2.178201 11 H 3.442485 3.931550 3.394952 2.177757 1.088362 12 H 2.174199 3.466171 3.909770 3.430597 2.136830 13 H 2.179723 2.816213 4.243425 4.938779 4.607260 14 H 2.810379 2.181013 3.448823 4.614504 4.936308 15 S 2.797374 2.851006 3.991983 4.791920 4.755283 16 O 3.924760 4.000030 5.255019 6.153136 6.100206 17 O 3.303429 3.401830 4.141884 4.678378 4.601883 18 H 3.443489 2.147962 2.702170 4.045142 4.846063 19 H 2.151279 3.441880 4.618685 4.855379 4.052353 6 7 8 9 10 6 C 0.000000 7 C 2.469136 0.000000 8 C 3.750317 2.841177 0.000000 9 H 3.909827 4.625908 2.674148 0.000000 10 H 3.398324 5.310234 4.591690 2.486592 0.000000 11 H 2.136334 4.599782 5.299967 4.304463 2.471995 12 H 1.088637 2.684660 4.621848 4.998352 4.305950 13 H 3.438126 1.086039 2.721663 4.955546 6.019821 14 H 4.234641 2.693786 1.084434 3.705024 5.561255 15 S 3.908605 2.345184 2.491874 4.509192 5.761664 16 O 5.135485 3.080855 3.288239 5.674110 7.138026 17 O 3.974375 3.188512 3.404994 4.672629 5.522832 18 H 4.612230 3.904826 1.084816 2.468420 4.762231 19 H 2.708048 1.085492 3.908329 5.560217 5.917444 11 12 13 14 15 11 H 0.000000 12 H 2.484890 0.000000 13 H 5.550561 3.691836 0.000000 14 H 6.017341 4.945314 2.167457 0.000000 15 S 5.709431 4.379680 2.479303 2.512060 0.000000 16 O 7.059788 5.479348 2.749632 2.850075 1.441880 17 O 5.411303 4.407484 3.680281 3.758048 1.439967 18 H 5.908264 5.555636 3.755859 1.806766 3.118952 19 H 4.768356 2.476644 1.805115 3.727460 2.929117 16 17 18 19 16 O 0.000000 17 O 2.555493 0.000000 18 H 3.809705 3.850137 0.000000 19 H 3.511301 3.527612 4.957066 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661951 -0.633291 -0.712333 2 6 0 0.729130 0.816116 -0.561505 3 6 0 1.893005 1.380731 0.096164 4 6 0 2.907915 0.592607 0.537077 5 6 0 2.836543 -0.838099 0.392198 6 6 0 1.754844 -1.422528 -0.189819 7 6 0 -0.516494 -1.225075 -1.137801 8 6 0 -0.365413 1.598139 -0.856871 9 1 0 1.930784 2.463206 0.206240 10 1 0 3.788932 1.020355 1.011604 11 1 0 3.666613 -1.436117 0.763532 12 1 0 1.688712 -2.503970 -0.295842 13 1 0 -1.163903 -0.788676 -1.892717 14 1 0 -1.098572 1.360534 -1.619772 15 16 0 -1.843954 0.001197 0.356855 16 8 0 -3.174023 0.019479 -0.199561 17 8 0 -1.529888 -0.279753 1.733785 18 1 0 -0.419656 2.630770 -0.528912 19 1 0 -0.667249 -2.294657 -1.030281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836395 0.6817174 0.6378231 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.1515417135 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= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998002 -0.061939 0.006102 0.010890 Ang= -7.25 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=151355679. 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) = -858.183820476 A.U. after 14 cycles NFock= 14 Conv=0.73D-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 0.028799152 0.009470903 0.003753286 2 6 0.029013790 -0.010247995 0.004446045 3 6 -0.014708836 0.000459542 -0.007109078 4 6 0.007168576 -0.013857903 0.003289086 5 6 0.007667718 0.013735949 0.002940081 6 6 -0.014731505 -0.000327327 -0.007011970 7 6 -0.021364497 -0.003116219 0.002340311 8 6 -0.021289484 0.005519543 0.001920511 9 1 0.000574099 -0.001230313 0.000614421 10 1 -0.001781082 0.000840508 -0.000882469 11 1 -0.001800357 -0.000804010 -0.000884193 12 1 0.000618344 0.001227832 0.000592236 13 1 0.002905964 0.001424832 -0.002023664 14 1 0.002795592 -0.001769748 -0.002308600 15 16 0.037044998 0.005696004 -0.041984323 16 8 -0.043680857 -0.003463109 0.000356454 17 8 -0.003087329 -0.003609529 0.040015393 18 1 0.003056544 0.002213226 0.000882440 19 1 0.002799171 -0.002162189 0.001054033 ------------------------------------------------------------------- Cartesian Forces: Max 0.043680857 RMS 0.013692878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040531676 RMS 0.006731222 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.02339 -0.00252 0.00868 0.01206 0.01330 Eigenvalues --- 0.01356 0.01747 0.01763 0.01962 0.02068 Eigenvalues --- 0.02108 0.02196 0.02239 0.02696 0.02707 Eigenvalues --- 0.02772 0.02939 0.03852 0.04123 0.04848 Eigenvalues --- 0.05405 0.08998 0.09979 0.10805 0.11086 Eigenvalues --- 0.11667 0.12428 0.12629 0.15262 0.16191 Eigenvalues --- 0.18576 0.18598 0.19407 0.23876 0.29654 Eigenvalues --- 0.30846 0.32478 0.32566 0.35185 0.35460 Eigenvalues --- 0.35481 0.35635 0.36298 0.36979 0.37012 Eigenvalues --- 0.45962 0.48290 0.54227 0.54629 0.77507 Eigenvalues --- 0.78716 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.52520 0.50912 0.30612 -0.29822 0.25667 D12 R20 R19 A29 R3 1 -0.24782 0.15393 0.14547 -0.10141 -0.07686 RFO step: Lambda0=1.664639794D-03 Lambda=-1.35235418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05251549 RMS(Int)= 0.00250563 Iteration 2 RMS(Cart)= 0.00335692 RMS(Int)= 0.00084399 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00084397 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75670 -0.00859 0.00000 -0.00081 -0.00041 2.75629 R2 2.73216 -0.01023 0.00000 -0.01736 -0.01735 2.71481 R3 2.61846 0.01953 0.00000 0.01903 0.01936 2.63782 R4 2.74233 -0.01036 0.00000 -0.00713 -0.00713 2.73520 R5 2.60263 0.01955 0.00000 0.00232 0.00238 2.60501 R6 2.56724 0.00683 0.00000 0.00474 0.00473 2.57197 R7 2.05737 -0.00124 0.00000 -0.00162 -0.00162 2.05575 R8 2.72081 -0.00972 0.00000 -0.01102 -0.01103 2.70979 R9 2.05653 -0.00137 0.00000 -0.00176 -0.00176 2.05477 R10 2.57056 0.00689 0.00000 0.00846 0.00846 2.57903 R11 2.05671 -0.00137 0.00000 -0.00157 -0.00157 2.05514 R12 2.05723 -0.00124 0.00000 -0.00179 -0.00179 2.05543 R13 2.05232 0.00120 0.00000 0.00062 0.00078 2.05309 R14 4.43176 0.00302 0.00000 -0.08182 -0.08234 4.34941 R15 2.05128 0.00203 0.00000 0.00215 0.00215 2.05344 R16 2.04928 0.00119 0.00000 -0.00244 -0.00197 2.04731 R17 4.70896 0.00409 0.00000 0.22409 0.22356 4.93252 R18 2.05001 0.00210 0.00000 0.00104 0.00104 2.05105 R19 4.68520 -0.00194 0.00000 -0.00481 -0.00449 4.68071 R20 4.74711 -0.00187 0.00000 0.06723 0.06723 4.81434 R21 2.72476 0.04053 0.00000 0.02382 0.02382 2.74858 R22 2.72114 0.03834 0.00000 0.02369 0.02369 2.74483 A1 2.06031 0.00180 0.00000 0.00073 0.00061 2.06092 A2 2.08893 -0.00322 0.00000 -0.00319 -0.00284 2.08609 A3 2.11849 0.00125 0.00000 0.00117 0.00091 2.11940 A4 2.06050 0.00194 0.00000 0.00140 0.00137 2.06187 A5 2.10063 -0.00360 0.00000 0.00701 0.00704 2.10767 A6 2.11024 0.00151 0.00000 -0.00621 -0.00630 2.10394 A7 2.11827 -0.00042 0.00000 -0.00090 -0.00088 2.11739 A8 2.04935 0.00101 0.00000 0.00442 0.00441 2.05376 A9 2.11539 -0.00059 0.00000 -0.00355 -0.00356 2.11183 A10 2.10224 -0.00148 0.00000 -0.00235 -0.00233 2.09991 A11 2.11564 -0.00098 0.00000 -0.00584 -0.00585 2.10979 A12 2.06528 0.00245 0.00000 0.00818 0.00817 2.07345 A13 2.10528 -0.00145 0.00000 0.00107 0.00110 2.10638 A14 2.06447 0.00244 0.00000 0.00725 0.00724 2.07170 A15 2.11343 -0.00099 0.00000 -0.00833 -0.00834 2.10509 A16 2.11905 -0.00042 0.00000 -0.00020 -0.00015 2.11890 A17 2.05010 0.00102 0.00000 0.00538 0.00536 2.05546 A18 2.11388 -0.00060 0.00000 -0.00522 -0.00525 2.10863 A19 2.15174 -0.00079 0.00000 -0.01891 -0.01992 2.13182 A20 1.63322 0.00729 0.00000 0.04338 0.04402 1.67725 A21 2.10427 -0.00305 0.00000 -0.01241 -0.01250 2.09177 A22 1.96275 0.00209 0.00000 0.00981 0.00897 1.97172 A23 1.95356 -0.00057 0.00000 -0.02746 -0.02752 1.92604 A24 2.16973 -0.00057 0.00000 -0.00107 -0.00205 2.16768 A25 1.57400 0.00705 0.00000 -0.02086 -0.02085 1.55315 A26 2.11227 -0.00305 0.00000 -0.00393 -0.00377 2.10851 A27 1.96865 0.00242 0.00000 0.01707 0.01681 1.98546 A28 2.01874 -0.00033 0.00000 0.04740 0.04734 2.06608 A29 1.25436 -0.00234 0.00000 -0.02035 -0.02095 1.23341 A30 1.17397 -0.00225 0.00000 -0.00903 -0.00869 1.16528 A31 1.85754 0.00661 0.00000 -0.02138 -0.02145 1.83609 A32 1.96487 0.00348 0.00000 -0.03093 -0.03019 1.93468 A33 1.15871 -0.00218 0.00000 -0.02530 -0.02524 1.13347 A34 1.92970 0.00672 0.00000 0.05913 0.05678 1.98648 A35 2.05034 0.00367 0.00000 0.05967 0.05855 2.10889 A36 0.89830 -0.00251 0.00000 -0.01170 -0.01052 0.88778 A37 1.47758 0.00732 0.00000 -0.00407 -0.00340 1.47418 A38 2.41229 0.00365 0.00000 -0.03152 -0.03175 2.38054 A39 1.53399 0.00734 0.00000 0.05922 0.05824 1.59224 A40 2.48696 0.00382 0.00000 0.04666 0.04447 2.53143 A41 2.18055 -0.01223 0.00000 -0.05387 -0.06037 2.12019 D1 0.00696 0.00002 0.00000 0.00807 0.00805 0.01502 D2 -2.97160 0.00087 0.00000 -0.00638 -0.00655 -2.97815 D3 2.96317 -0.00088 0.00000 0.00051 0.00053 2.96370 D4 -0.01539 -0.00003 0.00000 -0.01394 -0.01408 -0.02947 D5 -0.03286 -0.00070 0.00000 -0.00981 -0.00977 -0.04263 D6 3.12786 -0.00059 0.00000 -0.00760 -0.00756 3.12030 D7 -2.98577 0.00071 0.00000 -0.00163 -0.00167 -2.98744 D8 0.17495 0.00082 0.00000 0.00058 0.00054 0.17549 D9 0.66446 0.00396 0.00000 0.04124 0.04071 0.70516 D10 -0.82200 0.00234 0.00000 -0.02950 -0.02941 -0.85141 D11 -2.88381 -0.00090 0.00000 -0.02159 -0.02160 -2.90541 D12 -2.66886 0.00306 0.00000 0.03335 0.03287 -2.63599 D13 2.12787 0.00145 0.00000 -0.03739 -0.03725 2.09062 D14 0.06606 -0.00180 0.00000 -0.02948 -0.02944 0.03662 D15 0.02327 0.00068 0.00000 -0.00143 -0.00142 0.02185 D16 -3.13798 0.00057 0.00000 -0.00338 -0.00339 -3.14137 D17 3.00089 -0.00067 0.00000 0.01440 0.01445 3.01534 D18 -0.16036 -0.00078 0.00000 0.01245 0.01248 -0.14787 D19 -0.55295 -0.00392 0.00000 0.07345 0.07352 -0.47942 D20 0.77689 -0.00247 0.00000 -0.02397 -0.02385 0.75303 D21 2.87978 0.00097 0.00000 0.01788 0.01798 2.89775 D22 2.75637 -0.00307 0.00000 0.05782 0.05780 2.81418 D23 -2.19698 -0.00161 0.00000 -0.03960 -0.03957 -2.23655 D24 -0.09409 0.00182 0.00000 0.00225 0.00226 -0.09183 D25 -0.02854 -0.00065 0.00000 -0.00381 -0.00379 -0.03232 D26 3.11938 -0.00025 0.00000 -0.00111 -0.00112 3.11827 D27 3.13345 -0.00055 0.00000 -0.00187 -0.00184 3.13161 D28 -0.00181 -0.00015 0.00000 0.00082 0.00083 -0.00098 D29 0.00225 -0.00001 0.00000 0.00234 0.00233 0.00458 D30 -3.13492 0.00039 0.00000 0.00293 0.00292 -3.13200 D31 3.13769 -0.00041 0.00000 -0.00033 -0.00033 3.13736 D32 0.00053 -0.00001 0.00000 0.00026 0.00025 0.00078 D33 0.02897 0.00066 0.00000 0.00472 0.00470 0.03367 D34 -3.13245 0.00057 0.00000 0.00255 0.00254 -3.12991 D35 -3.11717 0.00026 0.00000 0.00415 0.00414 -3.11303 D36 0.00460 0.00016 0.00000 0.00198 0.00198 0.00658 D37 0.87311 -0.00131 0.00000 -0.00657 -0.00594 0.86718 D38 1.33199 -0.00070 0.00000 -0.01661 -0.01662 1.31536 D39 2.73686 0.00374 0.00000 0.05802 0.05670 2.79356 D40 -1.09790 -0.00398 0.00000 -0.07127 -0.06977 -1.16767 D41 3.05582 -0.00107 0.00000 -0.00729 -0.00703 3.04879 D42 -2.76849 -0.00046 0.00000 -0.01733 -0.01772 -2.78621 D43 -1.36361 0.00398 0.00000 0.05730 0.05560 -1.30801 D44 1.08481 -0.00375 0.00000 -0.07199 -0.07086 1.01394 D45 -0.87513 0.00160 0.00000 0.00522 0.00523 -0.86990 D46 -1.34738 0.00076 0.00000 -0.00055 -0.00059 -1.34797 D47 -2.64221 -0.00318 0.00000 0.05050 0.05208 -2.59012 D48 0.98477 0.00384 0.00000 -0.05033 -0.05193 0.93284 D49 -3.05653 0.00110 0.00000 0.00594 0.00607 -3.05046 D50 2.75441 0.00026 0.00000 0.00017 0.00024 2.75465 D51 1.45958 -0.00368 0.00000 0.05122 0.05291 1.51250 D52 -1.19662 0.00334 0.00000 -0.04961 -0.05110 -1.24772 Item Value Threshold Converged? Maximum Force 0.040532 0.000450 NO RMS Force 0.006731 0.000300 NO Maximum Displacement 0.305459 0.001800 NO RMS Displacement 0.055094 0.001200 NO Predicted change in Energy=-4.621624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658970 -0.682677 -0.627117 2 6 0 0.702990 0.774833 -0.660882 3 6 0 1.864041 1.435715 -0.103949 4 6 0 2.901764 0.724427 0.415275 5 6 0 2.848301 -0.707918 0.457266 6 6 0 1.762428 -1.378833 -0.025773 7 6 0 -0.526241 -1.342859 -0.955599 8 6 0 -0.401010 1.504801 -1.046406 9 1 0 1.888893 2.522901 -0.132898 10 1 0 3.780059 1.227702 0.812289 11 1 0 3.688249 -1.249540 0.886053 12 1 0 1.714972 -2.464725 0.014869 13 1 0 -1.160970 -1.017743 -1.775229 14 1 0 -1.167055 1.140315 -1.720247 15 16 0 -1.893592 -0.077708 0.396121 16 8 0 -3.234535 -0.265808 -0.134938 17 8 0 -1.593448 -0.310704 1.798044 18 1 0 -0.453209 2.573092 -0.861873 19 1 0 -0.639005 -2.398728 -0.724964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458565 0.000000 3 C 2.492686 1.447404 0.000000 4 C 2.845461 2.448522 1.361026 0.000000 5 C 2.443296 2.837457 2.424643 1.433958 0.000000 6 C 1.436617 2.482751 2.817467 2.432348 1.364761 7 C 1.395875 2.466270 3.762875 4.231334 3.713068 8 C 2.466661 1.378513 2.454272 3.695106 4.208939 9 H 3.468817 2.177355 1.087855 2.135628 3.421542 10 H 3.932256 3.441464 2.133984 1.087340 2.177347 11 H 3.433300 3.924649 3.393882 2.176405 1.087532 12 H 2.168636 3.460561 3.905095 3.426294 2.136941 13 H 2.177754 2.815927 4.238316 4.933485 4.599378 14 H 2.802249 2.180114 3.447785 4.613968 4.927536 15 S 2.815773 2.930242 4.081706 4.862019 4.783979 16 O 3.946568 4.106537 5.375092 6.239989 6.127565 17 O 3.330639 3.535298 4.315296 4.815648 4.656672 18 H 3.448489 2.147307 2.690301 4.037884 4.837884 19 H 2.153868 3.446236 4.621023 4.857087 4.051890 6 7 8 9 10 6 C 0.000000 7 C 2.470603 0.000000 8 C 3.746665 2.851858 0.000000 9 H 3.905253 4.631826 2.667335 0.000000 10 H 3.401060 5.317653 4.583979 2.479401 0.000000 11 H 2.134697 4.600252 5.295548 4.302006 2.480040 12 H 1.087687 2.687644 4.621776 4.992844 4.305169 13 H 3.425965 1.086450 2.733487 4.953289 6.012574 14 H 4.218912 2.676095 1.083391 3.710800 5.558355 15 S 3.903512 2.301609 2.610176 4.620630 5.836747 16 O 5.120584 3.027933 3.463335 5.833216 7.234109 17 O 3.965994 3.128390 3.578946 4.887182 5.675648 18 H 4.607149 3.917753 1.085367 2.453439 4.746941 19 H 2.701099 1.086631 3.923965 5.564462 5.919651 11 12 13 14 15 11 H 0.000000 12 H 2.475774 0.000000 13 H 5.536342 3.683646 0.000000 14 H 6.006512 4.930823 2.158767 0.000000 15 S 5.724524 4.343378 2.476927 2.547636 0.000000 16 O 7.066477 5.418052 2.748751 2.960550 1.454487 17 O 5.441458 4.331877 3.668136 3.829573 1.452501 18 H 5.900799 5.554213 3.772167 1.816378 3.268638 19 H 4.758271 2.468384 1.811801 3.714061 2.866697 16 17 18 19 16 O 0.000000 17 O 2.536060 0.000000 18 H 4.040242 4.085532 0.000000 19 H 3.410902 3.411213 4.977173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656590 -0.530775 -0.759086 2 6 0 0.799832 0.890398 -0.463854 3 6 0 1.988989 1.325388 0.237335 4 6 0 2.963311 0.443807 0.592164 5 6 0 2.812151 -0.954072 0.310525 6 6 0 1.695500 -1.420709 -0.320279 7 6 0 -0.562181 -1.014469 -1.237734 8 6 0 -0.242589 1.764955 -0.684778 9 1 0 2.087965 2.386881 0.453819 10 1 0 3.863685 0.781542 1.099677 11 1 0 3.602880 -1.636392 0.613699 12 1 0 1.573781 -2.481947 -0.525272 13 1 0 -1.153336 -0.469804 -1.968658 14 1 0 -1.014881 1.616051 -1.429848 15 16 0 -1.873404 0.010447 0.352124 16 8 0 -3.210663 0.042064 -0.219078 17 8 0 -1.623922 -0.551073 1.668260 18 1 0 -0.226941 2.765818 -0.265196 19 1 0 -0.751636 -2.084370 -1.251414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9761303 0.6684352 0.6214996 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9487971824 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= 185 RedAO= T EigKep= 4.74D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997968 -0.062340 0.003759 0.012605 Ang= -7.31 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=151355679. 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) = -858.188267406 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 0.016707842 0.005220236 0.001719048 2 6 0.017799267 -0.006103713 0.002510873 3 6 -0.008673643 0.000375617 -0.004269575 4 6 0.004145931 -0.008018730 0.002018574 5 6 0.004785971 0.007842425 0.001536500 6 6 -0.008657734 -0.000343491 -0.003923557 7 6 -0.012627986 -0.000598907 0.001428193 8 6 -0.013348825 0.004141234 0.001449021 9 1 0.000321408 -0.000727539 0.000455324 10 1 -0.001059892 0.000554002 -0.000522848 11 1 -0.001079169 -0.000505821 -0.000535159 12 1 0.000384250 0.000731706 0.000434939 13 1 0.002026348 0.000680693 -0.001144559 14 1 0.001999482 -0.001127935 -0.001641678 15 16 0.020132578 0.004926973 -0.023578925 16 8 -0.026504676 -0.003581839 -0.001200797 17 8 -0.000591802 -0.003571618 0.024350241 18 1 0.002362936 0.001375639 0.000265823 19 1 0.001877714 -0.001268934 0.000648562 ------------------------------------------------------------------- Cartesian Forces: Max 0.026504676 RMS 0.008084948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025337311 RMS 0.004098663 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.02412 0.00125 0.00869 0.01206 0.01330 Eigenvalues --- 0.01355 0.01743 0.01763 0.01959 0.02068 Eigenvalues --- 0.02107 0.02195 0.02237 0.02695 0.02706 Eigenvalues --- 0.02769 0.02923 0.03848 0.04112 0.04830 Eigenvalues --- 0.05396 0.08905 0.09913 0.10996 0.11244 Eigenvalues --- 0.11667 0.12428 0.12629 0.15241 0.16099 Eigenvalues --- 0.18574 0.18596 0.19403 0.23857 0.29619 Eigenvalues --- 0.30790 0.32395 0.32549 0.35182 0.35460 Eigenvalues --- 0.35481 0.35635 0.36294 0.36978 0.37009 Eigenvalues --- 0.45954 0.48258 0.54226 0.54629 0.77532 Eigenvalues --- 0.78716 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.54061 0.49938 0.30874 -0.28848 0.25900 D12 R20 R19 A29 D10 1 -0.23894 0.16255 0.14151 -0.10102 -0.07868 RFO step: Lambda0=4.640868226D-04 Lambda=-5.21351832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03687787 RMS(Int)= 0.00057768 Iteration 2 RMS(Cart)= 0.00064735 RMS(Int)= 0.00018303 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75629 -0.00506 0.00000 -0.00327 -0.00346 2.75282 R2 2.71481 -0.00575 0.00000 -0.01879 -0.01878 2.69603 R3 2.63782 0.01138 0.00000 0.01783 0.01786 2.65569 R4 2.73520 -0.00610 0.00000 -0.01676 -0.01675 2.71844 R5 2.60501 0.01179 0.00000 0.01343 0.01318 2.61820 R6 2.57197 0.00408 0.00000 0.00915 0.00913 2.58110 R7 2.05575 -0.00073 0.00000 -0.00234 -0.00234 2.05341 R8 2.70979 -0.00544 0.00000 -0.01563 -0.01565 2.69414 R9 2.05477 -0.00079 0.00000 -0.00225 -0.00225 2.05252 R10 2.57903 0.00413 0.00000 0.01046 0.01046 2.58948 R11 2.05514 -0.00079 0.00000 -0.00226 -0.00226 2.05288 R12 2.05543 -0.00073 0.00000 -0.00237 -0.00237 2.05306 R13 2.05309 0.00057 0.00000 -0.00196 -0.00210 2.05100 R14 4.34941 0.00188 0.00000 0.02788 0.02780 4.37721 R15 2.05344 0.00118 0.00000 0.00239 0.00239 2.05582 R16 2.04731 0.00062 0.00000 -0.00281 -0.00295 2.04437 R17 4.93252 0.00334 0.00000 0.16802 0.16814 5.10066 R18 2.05105 0.00129 0.00000 0.00217 0.00217 2.05321 R19 4.68071 -0.00110 0.00000 0.04113 0.04142 4.72214 R20 4.81434 -0.00094 0.00000 0.08607 0.08608 4.90042 R21 2.74858 0.02534 0.00000 0.03374 0.03374 2.78232 R22 2.74483 0.02395 0.00000 0.03369 0.03369 2.77852 A1 2.06092 0.00102 0.00000 0.00208 0.00202 2.06294 A2 2.08609 -0.00181 0.00000 0.00041 0.00053 2.08662 A3 2.11940 0.00068 0.00000 -0.00271 -0.00281 2.11659 A4 2.06187 0.00127 0.00000 0.00174 0.00178 2.06365 A5 2.10767 -0.00254 0.00000 0.00168 0.00152 2.10919 A6 2.10394 0.00119 0.00000 -0.00226 -0.00218 2.10177 A7 2.11739 -0.00028 0.00000 -0.00103 -0.00106 2.11634 A8 2.05376 0.00065 0.00000 0.00772 0.00773 2.06149 A9 2.11183 -0.00036 0.00000 -0.00673 -0.00672 2.10511 A10 2.09991 -0.00087 0.00000 -0.00128 -0.00133 2.09858 A11 2.10979 -0.00063 0.00000 -0.01067 -0.01065 2.09914 A12 2.07345 0.00150 0.00000 0.01191 0.01192 2.08537 A13 2.10638 -0.00087 0.00000 -0.00100 -0.00104 2.10534 A14 2.07170 0.00150 0.00000 0.01192 0.01194 2.08364 A15 2.10509 -0.00063 0.00000 -0.01095 -0.01093 2.09416 A16 2.11890 -0.00029 0.00000 -0.00124 -0.00125 2.11765 A17 2.05546 0.00068 0.00000 0.00836 0.00836 2.06382 A18 2.10863 -0.00039 0.00000 -0.00723 -0.00723 2.10140 A19 2.13182 -0.00052 0.00000 -0.01992 -0.02028 2.11154 A20 1.67725 0.00490 0.00000 0.03425 0.03455 1.71179 A21 2.09177 -0.00212 0.00000 -0.01987 -0.02048 2.07129 A22 1.97172 0.00124 0.00000 0.01952 0.01915 1.99087 A23 1.92604 -0.00041 0.00000 0.00023 0.00063 1.92667 A24 2.16768 -0.00030 0.00000 -0.01336 -0.01334 2.15435 A25 1.55315 0.00455 0.00000 0.00407 0.00394 1.55709 A26 2.10851 -0.00214 0.00000 -0.01599 -0.01640 2.09210 A27 1.98546 0.00177 0.00000 0.02621 0.02646 2.01192 A28 2.06608 0.00009 0.00000 0.04175 0.04214 2.10822 A29 1.23341 -0.00170 0.00000 -0.02814 -0.02789 1.20552 A30 1.16528 -0.00165 0.00000 -0.02331 -0.02309 1.14219 A31 1.83609 0.00406 0.00000 0.02489 0.02516 1.86125 A32 1.93468 0.00187 0.00000 0.00431 0.00450 1.93918 A33 1.13347 -0.00152 0.00000 -0.02938 -0.02914 1.10434 A34 1.98648 0.00349 0.00000 0.04261 0.04243 2.02891 A35 2.10889 0.00141 0.00000 0.01497 0.01500 2.12389 A36 0.88778 -0.00170 0.00000 -0.02010 -0.01987 0.86790 A37 1.47418 0.00436 0.00000 0.03951 0.03986 1.51404 A38 2.38054 0.00199 0.00000 0.00022 0.00035 2.38089 A39 1.59224 0.00393 0.00000 0.05432 0.05411 1.64634 A40 2.53143 0.00138 0.00000 0.00218 0.00216 2.53358 A41 2.12019 -0.00587 0.00000 -0.05038 -0.05049 2.06969 D1 0.01502 0.00006 0.00000 0.00709 0.00707 0.02209 D2 -2.97815 0.00058 0.00000 -0.00157 -0.00154 -2.97969 D3 2.96370 -0.00050 0.00000 0.00548 0.00532 2.96902 D4 -0.02947 0.00002 0.00000 -0.00318 -0.00329 -0.03276 D5 -0.04263 -0.00051 0.00000 -0.01672 -0.01673 -0.05936 D6 3.12030 -0.00041 0.00000 -0.01130 -0.01131 3.10899 D7 -2.98744 0.00035 0.00000 -0.01545 -0.01535 -3.00279 D8 0.17549 0.00044 0.00000 -0.01004 -0.00993 0.16556 D9 0.70516 0.00254 0.00000 0.01424 0.01401 0.71917 D10 -0.85141 0.00140 0.00000 -0.01574 -0.01537 -0.86678 D11 -2.90541 -0.00066 0.00000 -0.03175 -0.03137 -2.93678 D12 -2.63599 0.00199 0.00000 0.01314 0.01277 -2.62322 D13 2.09062 0.00085 0.00000 -0.01684 -0.01661 2.07401 D14 0.03662 -0.00121 0.00000 -0.03286 -0.03261 0.00401 D15 0.02185 0.00043 0.00000 0.00645 0.00651 0.02836 D16 -3.14137 0.00038 0.00000 0.00404 0.00407 -3.13730 D17 3.01534 -0.00041 0.00000 0.01544 0.01541 3.03075 D18 -0.14787 -0.00047 0.00000 0.01303 0.01297 -0.13490 D19 -0.47942 -0.00257 0.00000 0.02190 0.02181 -0.45761 D20 0.75303 -0.00168 0.00000 -0.01248 -0.01272 0.74031 D21 2.89775 0.00083 0.00000 0.03546 0.03518 2.93293 D22 2.81418 -0.00204 0.00000 0.01268 0.01267 2.82684 D23 -2.23655 -0.00115 0.00000 -0.02170 -0.02187 -2.25842 D24 -0.09183 0.00136 0.00000 0.02625 0.02603 -0.06580 D25 -0.03232 -0.00043 0.00000 -0.01075 -0.01076 -0.04308 D26 3.11827 -0.00016 0.00000 -0.00497 -0.00500 3.11326 D27 3.13161 -0.00039 0.00000 -0.00844 -0.00844 3.12317 D28 -0.00098 -0.00012 0.00000 -0.00266 -0.00268 -0.00367 D29 0.00458 -0.00001 0.00000 0.00115 0.00115 0.00573 D30 -3.13200 0.00026 0.00000 0.00568 0.00574 -3.12626 D31 3.13736 -0.00028 0.00000 -0.00462 -0.00468 3.13269 D32 0.00078 -0.00002 0.00000 -0.00009 -0.00008 0.00070 D33 0.03367 0.00046 0.00000 0.01285 0.01287 0.04653 D34 -3.12991 0.00037 0.00000 0.00747 0.00752 -3.12238 D35 -3.11303 0.00019 0.00000 0.00830 0.00831 -3.10472 D36 0.00658 0.00011 0.00000 0.00292 0.00297 0.00955 D37 0.86718 -0.00075 0.00000 -0.00840 -0.00803 0.85915 D38 1.31536 -0.00047 0.00000 -0.01688 -0.01655 1.29882 D39 2.79356 0.00162 0.00000 0.02598 0.02605 2.81962 D40 -1.16767 -0.00148 0.00000 -0.01678 -0.01663 -1.18431 D41 3.04879 -0.00073 0.00000 -0.01280 -0.01255 3.03624 D42 -2.78621 -0.00045 0.00000 -0.02128 -0.02107 -2.80728 D43 -1.30801 0.00164 0.00000 0.02158 0.02153 -1.28648 D44 1.01394 -0.00146 0.00000 -0.02118 -0.02116 0.99278 D45 -0.86990 0.00120 0.00000 0.01094 0.01101 -0.85889 D46 -1.34797 0.00061 0.00000 0.01045 0.01041 -1.33757 D47 -2.59012 -0.00171 0.00000 0.00616 0.00655 -2.58358 D48 0.93284 0.00220 0.00000 -0.00216 -0.00220 0.93064 D49 -3.05046 0.00077 0.00000 0.01250 0.01229 -3.03817 D50 2.75465 0.00018 0.00000 0.01201 0.01169 2.76634 D51 1.51250 -0.00214 0.00000 0.00772 0.00783 1.52033 D52 -1.24772 0.00177 0.00000 -0.00060 -0.00091 -1.24864 Item Value Threshold Converged? Maximum Force 0.025337 0.000450 NO RMS Force 0.004099 0.000300 NO Maximum Displacement 0.181219 0.001800 NO RMS Displacement 0.037167 0.001200 NO Predicted change in Energy=-2.510024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667643 -0.669601 -0.618968 2 6 0 0.720831 0.785617 -0.658706 3 6 0 1.880400 1.439464 -0.113476 4 6 0 2.923263 0.721721 0.399217 5 6 0 2.858477 -0.701532 0.451323 6 6 0 1.756219 -1.367771 -0.016498 7 6 0 -0.529137 -1.328743 -0.947904 8 6 0 -0.381433 1.526276 -1.053699 9 1 0 1.916147 2.525158 -0.140476 10 1 0 3.802423 1.231225 0.782888 11 1 0 3.689826 -1.257789 0.875072 12 1 0 1.703162 -2.451368 0.041292 13 1 0 -1.139814 -0.995434 -1.780937 14 1 0 -1.149400 1.146210 -1.714106 15 16 0 -1.956436 -0.107651 0.407488 16 8 0 -3.318348 -0.329731 -0.105998 17 8 0 -1.689345 -0.369434 1.829461 18 1 0 -0.396173 2.601064 -0.895190 19 1 0 -0.616702 -2.391140 -0.730741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456732 0.000000 3 C 2.484845 1.438538 0.000000 4 C 2.839067 2.444175 1.365860 0.000000 5 C 2.438503 2.830779 2.420639 1.425679 0.000000 6 C 1.426678 2.474175 2.811654 2.429154 1.370294 7 C 1.405329 2.473171 3.763656 4.235352 3.718489 8 C 2.472130 1.385489 2.451010 3.698553 4.210135 9 H 3.463264 2.173325 1.086618 2.134933 3.413171 10 H 3.924945 3.431176 2.130963 1.086149 2.176354 11 H 3.422238 3.917003 3.395058 2.175434 1.086336 12 H 2.164010 3.454424 3.897940 3.418370 2.136541 13 H 2.173302 2.809546 4.222659 4.920396 4.588649 14 H 2.792515 2.177535 3.439143 4.607919 4.915924 15 S 2.873184 3.017028 4.169686 4.949686 4.851598 16 O 4.033209 4.226636 5.491547 6.349686 6.213052 17 O 3.411788 3.651584 4.448617 4.950997 4.763637 18 H 3.450398 2.144637 2.672672 4.028160 4.828352 19 H 2.150751 3.447604 4.614115 4.847480 4.040906 6 7 8 9 10 6 C 0.000000 7 C 2.468176 0.000000 8 C 3.744443 2.860794 0.000000 9 H 3.898185 4.635073 2.666574 0.000000 10 H 3.403051 5.320855 4.578730 2.466759 0.000000 11 H 2.132095 4.596512 5.295878 4.299763 2.493264 12 H 1.086433 2.687370 4.622358 4.984397 4.303296 13 H 3.411582 1.085341 2.731856 4.942123 5.996409 14 H 4.200547 2.664053 1.081832 3.711521 5.546419 15 S 3.943535 2.316319 2.699152 4.714748 5.924354 16 O 5.180422 3.080021 3.601162 5.962510 7.343847 17 O 4.034371 3.159131 3.690117 5.025822 5.815233 18 H 4.599624 3.932408 1.086513 2.433552 4.724469 19 H 2.681078 1.087895 3.937741 5.561809 5.911114 11 12 13 14 15 11 H 0.000000 12 H 2.463058 0.000000 13 H 5.518029 3.677333 0.000000 14 H 5.991758 4.915394 2.142708 0.000000 15 S 5.781152 4.361165 2.498846 2.593190 0.000000 16 O 7.137107 5.453311 2.827470 3.077133 1.472343 17 O 5.534935 4.363611 3.705244 3.891733 1.470331 18 H 5.892364 5.550790 3.777876 1.831550 3.386522 19 H 4.733847 2.445696 1.823336 3.709935 2.881800 16 17 18 19 16 O 0.000000 17 O 2.530066 0.000000 18 H 4.213252 4.233187 0.000000 19 H 3.455228 3.434020 4.999777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684703 -0.492320 -0.765511 2 6 0 0.859288 0.911726 -0.418750 3 6 0 2.047797 1.293560 0.296122 4 6 0 3.008055 0.376318 0.615722 5 6 0 2.824098 -0.999212 0.289168 6 6 0 1.688763 -1.418351 -0.353516 7 6 0 -0.549345 -0.932552 -1.273715 8 6 0 -0.162612 1.825482 -0.619629 9 1 0 2.174033 2.340735 0.557326 10 1 0 3.911398 0.686831 1.132707 11 1 0 3.590350 -1.719065 0.562654 12 1 0 1.544316 -2.470024 -0.584718 13 1 0 -1.099016 -0.339505 -1.997677 14 1 0 -0.934241 1.701873 -1.367740 15 16 0 -1.920378 0.013599 0.335757 16 8 0 -3.275933 0.056458 -0.237326 17 8 0 -1.728878 -0.634202 1.641727 18 1 0 -0.094455 2.818115 -0.183114 19 1 0 -0.732334 -2.002500 -1.346108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9695869 0.6469135 0.6011375 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.8024638111 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= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.022031 0.005152 0.006307 Ang= -2.69 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=151355679. 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) = -858.190937587 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0067 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 0.002026004 0.001668360 0.000577219 2 6 0.003730859 -0.001481601 -0.000362732 3 6 -0.000444579 0.000197875 -0.000591928 4 6 0.000564725 -0.000314807 0.000251825 5 6 0.000611823 0.000345283 0.000175330 6 6 -0.000349080 -0.000387664 -0.000363852 7 6 -0.002399485 0.000077255 0.001090661 8 6 -0.002726700 0.000949448 0.001972980 9 1 -0.000000887 0.000049077 0.000093516 10 1 -0.000014448 0.000034304 0.000015043 11 1 0.000001335 -0.000023900 0.000003774 12 1 -0.000012515 -0.000031274 0.000101542 13 1 -0.000035222 -0.000236452 -0.000588512 14 1 0.000208159 0.000084368 -0.000915734 15 16 0.002726117 -0.000376687 -0.004825315 16 8 -0.004676302 -0.000572614 -0.000367154 17 8 0.000703504 -0.000027085 0.003962147 18 1 0.000167401 0.000118359 -0.000177988 19 1 -0.000080709 -0.000072244 -0.000050822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004825315 RMS 0.001423081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539887 RMS 0.000766382 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01919 0.00535 0.00862 0.01192 0.01326 Eigenvalues --- 0.01350 0.01722 0.01763 0.01976 0.02070 Eigenvalues --- 0.02107 0.02200 0.02235 0.02693 0.02708 Eigenvalues --- 0.02756 0.02935 0.03845 0.04083 0.04784 Eigenvalues --- 0.05382 0.08819 0.09872 0.10983 0.11224 Eigenvalues --- 0.11667 0.12428 0.12624 0.15221 0.15941 Eigenvalues --- 0.18567 0.18595 0.19396 0.23858 0.29458 Eigenvalues --- 0.30742 0.32311 0.32541 0.35180 0.35460 Eigenvalues --- 0.35481 0.35635 0.36290 0.36977 0.37008 Eigenvalues --- 0.45947 0.47924 0.54224 0.54619 0.76791 Eigenvalues --- 0.78716 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.58824 0.43564 -0.33135 0.27881 -0.27144 D22 R19 R20 A29 A32 1 0.24156 0.13397 0.10742 -0.09115 0.08768 RFO step: Lambda0=1.111060242D-04 Lambda=-2.90223242D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01232873 RMS(Int)= 0.00009168 Iteration 2 RMS(Cart)= 0.00010388 RMS(Int)= 0.00003782 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75282 -0.00081 0.00000 0.00202 0.00198 2.75481 R2 2.69603 0.00026 0.00000 0.00427 0.00427 2.70030 R3 2.65569 0.00279 0.00000 0.00012 0.00012 2.65581 R4 2.71844 -0.00004 0.00000 0.00311 0.00311 2.72155 R5 2.61820 0.00287 0.00000 0.00114 0.00110 2.61929 R6 2.58110 0.00061 0.00000 -0.00049 -0.00049 2.58061 R7 2.05341 0.00005 0.00000 0.00001 0.00001 2.05342 R8 2.69414 -0.00003 0.00000 0.00305 0.00305 2.69719 R9 2.05252 0.00001 0.00000 0.00000 0.00000 2.05252 R10 2.58948 0.00073 0.00000 -0.00030 -0.00030 2.58918 R11 2.05288 0.00001 0.00000 0.00000 0.00000 2.05287 R12 2.05306 0.00004 0.00000 0.00001 0.00001 2.05307 R13 2.05100 0.00057 0.00000 0.00057 0.00060 2.05160 R14 4.37721 -0.00015 0.00000 0.03832 0.03834 4.41554 R15 2.05582 0.00007 0.00000 0.00009 0.00009 2.05591 R16 2.04437 0.00066 0.00000 0.00051 0.00048 2.04484 R17 5.10066 0.00066 0.00000 0.06869 0.06871 5.16937 R18 2.05321 0.00009 0.00000 0.00007 0.00007 2.05328 R19 4.72214 -0.00039 0.00000 0.01771 0.01769 4.73983 R20 4.90042 -0.00019 0.00000 0.05067 0.05070 4.95112 R21 2.78232 0.00454 0.00000 0.00768 0.00768 2.79001 R22 2.77852 0.00396 0.00000 0.00742 0.00742 2.78595 A1 2.06294 -0.00005 0.00000 -0.00071 -0.00072 2.06222 A2 2.08662 -0.00014 0.00000 0.00598 0.00595 2.09257 A3 2.11659 0.00018 0.00000 -0.00348 -0.00348 2.11311 A4 2.06365 0.00035 0.00000 -0.00042 -0.00039 2.06326 A5 2.10919 -0.00085 0.00000 0.00295 0.00289 2.11207 A6 2.10177 0.00046 0.00000 -0.00238 -0.00235 2.09942 A7 2.11634 -0.00003 0.00000 0.00060 0.00059 2.11692 A8 2.06149 0.00005 0.00000 -0.00052 -0.00052 2.06097 A9 2.10511 -0.00002 0.00000 -0.00006 -0.00005 2.10506 A10 2.09858 -0.00018 0.00000 0.00007 0.00006 2.09864 A11 2.09914 0.00006 0.00000 -0.00010 -0.00010 2.09905 A12 2.08537 0.00012 0.00000 0.00002 0.00002 2.08540 A13 2.10534 -0.00011 0.00000 0.00001 0.00001 2.10536 A14 2.08364 0.00007 0.00000 -0.00003 -0.00003 2.08361 A15 2.09416 0.00003 0.00000 0.00001 0.00001 2.09417 A16 2.11765 0.00001 0.00000 0.00031 0.00032 2.11797 A17 2.06382 0.00003 0.00000 -0.00032 -0.00033 2.06349 A18 2.10140 -0.00004 0.00000 0.00000 0.00000 2.10140 A19 2.11154 0.00015 0.00000 0.00238 0.00236 2.11390 A20 1.71179 0.00108 0.00000 0.00243 0.00243 1.71423 A21 2.07129 -0.00034 0.00000 0.00067 0.00065 2.07194 A22 1.99087 -0.00013 0.00000 0.00056 0.00057 1.99144 A23 1.92667 -0.00020 0.00000 -0.00107 -0.00106 1.92561 A24 2.15435 0.00016 0.00000 -0.00098 -0.00098 2.15337 A25 1.55709 0.00116 0.00000 -0.00052 -0.00052 1.55656 A26 2.09210 -0.00049 0.00000 -0.00160 -0.00162 2.09048 A27 2.01192 0.00012 0.00000 0.00157 0.00159 2.01350 A28 2.10822 0.00009 0.00000 0.01097 0.01097 2.11919 A29 1.20552 -0.00015 0.00000 -0.01045 -0.01040 1.19512 A30 1.14219 -0.00008 0.00000 -0.00702 -0.00702 1.13517 A31 1.86125 0.00080 0.00000 0.01336 0.01336 1.87461 A32 1.93918 0.00011 0.00000 0.00457 0.00447 1.94365 A33 1.10434 0.00005 0.00000 -0.00757 -0.00755 1.09679 A34 2.02891 0.00068 0.00000 0.02040 0.02039 2.04930 A35 2.12389 -0.00049 0.00000 -0.02004 -0.02000 2.10389 A36 0.86790 -0.00003 0.00000 -0.00283 -0.00286 0.86505 A37 1.51404 0.00064 0.00000 0.01787 0.01787 1.53191 A38 2.38089 0.00028 0.00000 0.00462 0.00438 2.38526 A39 1.64634 0.00065 0.00000 0.02495 0.02490 1.67124 A40 2.53358 -0.00039 0.00000 -0.02512 -0.02508 2.50851 A41 2.06969 -0.00044 0.00000 -0.00346 -0.00353 2.06616 D1 0.02209 -0.00001 0.00000 0.00009 0.00009 0.02218 D2 -2.97969 0.00024 0.00000 -0.00090 -0.00090 -2.98060 D3 2.96902 -0.00005 0.00000 0.00981 0.00984 2.97886 D4 -0.03276 0.00020 0.00000 0.00883 0.00885 -0.02391 D5 -0.05936 -0.00008 0.00000 -0.00173 -0.00174 -0.06109 D6 3.10899 -0.00008 0.00000 -0.00123 -0.00124 3.10775 D7 -3.00279 0.00000 0.00000 -0.01274 -0.01271 -3.01550 D8 0.16556 0.00000 0.00000 -0.01224 -0.01222 0.15334 D9 0.71917 0.00075 0.00000 -0.02071 -0.02071 0.69846 D10 -0.86678 0.00037 0.00000 -0.01197 -0.01196 -0.87873 D11 -2.93678 0.00001 0.00000 -0.01267 -0.01266 -2.94945 D12 -2.62322 0.00068 0.00000 -0.01032 -0.01031 -2.63353 D13 2.07401 0.00030 0.00000 -0.00158 -0.00156 2.07246 D14 0.00401 -0.00006 0.00000 -0.00228 -0.00226 0.00174 D15 0.02836 0.00010 0.00000 0.00163 0.00164 0.02999 D16 -3.13730 0.00015 0.00000 0.00258 0.00258 -3.13472 D17 3.03075 -0.00026 0.00000 0.00306 0.00306 3.03381 D18 -0.13490 -0.00021 0.00000 0.00400 0.00400 -0.13091 D19 -0.45761 -0.00100 0.00000 0.00203 0.00205 -0.45556 D20 0.74031 -0.00074 0.00000 -0.00557 -0.00557 0.73474 D21 2.93293 -0.00001 0.00000 0.00680 0.00680 2.93973 D22 2.82684 -0.00072 0.00000 0.00085 0.00087 2.82772 D23 -2.25842 -0.00046 0.00000 -0.00675 -0.00675 -2.26517 D24 -0.06580 0.00026 0.00000 0.00562 0.00562 -0.06018 D25 -0.04308 -0.00009 0.00000 -0.00178 -0.00178 -0.04486 D26 3.11326 -0.00001 0.00000 -0.00083 -0.00083 3.11243 D27 3.12317 -0.00014 0.00000 -0.00274 -0.00274 3.12043 D28 -0.00367 -0.00006 0.00000 -0.00179 -0.00179 -0.00546 D29 0.00573 0.00000 0.00000 0.00009 0.00009 0.00582 D30 -3.12626 0.00006 0.00000 0.00059 0.00059 -3.12567 D31 3.13269 -0.00009 0.00000 -0.00085 -0.00085 3.13183 D32 0.00070 -0.00002 0.00000 -0.00035 -0.00035 0.00034 D33 0.04653 0.00009 0.00000 0.00169 0.00170 0.04823 D34 -3.12238 0.00008 0.00000 0.00118 0.00119 -3.12120 D35 -3.10472 0.00002 0.00000 0.00119 0.00119 -3.10353 D36 0.00955 0.00002 0.00000 0.00068 0.00068 0.01023 D37 0.85915 -0.00033 0.00000 -0.00212 -0.00211 0.85704 D38 1.29882 -0.00019 0.00000 -0.00565 -0.00561 1.29320 D39 2.81962 0.00014 0.00000 0.01436 0.01437 2.83398 D40 -1.18431 0.00026 0.00000 0.02341 0.02347 -1.16084 D41 3.03624 -0.00022 0.00000 -0.00047 -0.00048 3.03576 D42 -2.80728 -0.00007 0.00000 -0.00399 -0.00398 -2.81126 D43 -1.28648 0.00026 0.00000 0.01602 0.01600 -1.27048 D44 0.99278 0.00038 0.00000 0.02506 0.02510 1.01788 D45 -0.85889 0.00034 0.00000 0.00465 0.00460 -0.85429 D46 -1.33757 0.00009 0.00000 0.00416 0.00412 -1.33345 D47 -2.58358 -0.00031 0.00000 0.00012 0.00014 -2.58344 D48 0.93064 0.00051 0.00000 0.00953 0.00967 0.94031 D49 -3.03817 0.00007 0.00000 0.00263 0.00256 -3.03561 D50 2.76634 -0.00018 0.00000 0.00214 0.00207 2.76841 D51 1.52033 -0.00058 0.00000 -0.00190 -0.00191 1.51842 D52 -1.24864 0.00025 0.00000 0.00751 0.00763 -1.24101 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.062811 0.001800 NO RMS Displacement 0.012347 0.001200 NO Predicted change in Energy=-9.070652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667165 -0.666994 -0.617527 2 6 0 0.723843 0.789072 -0.659778 3 6 0 1.886515 1.441339 -0.114923 4 6 0 2.928435 0.722332 0.397226 5 6 0 2.860551 -0.702286 0.452139 6 6 0 1.756229 -1.366923 -0.012625 7 6 0 -0.524088 -1.331728 -0.955420 8 6 0 -0.374676 1.535300 -1.056754 9 1 0 1.923622 2.527003 -0.141621 10 1 0 3.808966 1.230691 0.779268 11 1 0 3.691174 -1.259520 0.876024 12 1 0 1.700447 -2.450216 0.048272 13 1 0 -1.139610 -0.993963 -1.783495 14 1 0 -1.144468 1.156949 -1.716434 15 16 0 -1.981534 -0.121101 0.412044 16 8 0 -3.351586 -0.355956 -0.085536 17 8 0 -1.703457 -0.362314 1.839605 18 1 0 -0.379862 2.611073 -0.904190 19 1 0 -0.606063 -2.396217 -0.746234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457781 0.000000 3 C 2.486864 1.440182 0.000000 4 C 2.841354 2.445800 1.365601 0.000000 5 C 2.440568 2.833025 2.421866 1.427292 0.000000 6 C 1.428940 2.476478 2.813143 2.430438 1.370137 7 C 1.405392 2.478412 3.769263 4.238954 3.719301 8 C 2.475571 1.386070 2.451297 3.699394 4.213104 9 H 3.465081 2.174479 1.086626 2.134676 3.414483 10 H 3.927233 3.432763 2.130673 1.086149 2.177821 11 H 3.424385 3.919244 3.396087 2.176868 1.086334 12 H 2.165835 3.456600 3.899417 3.419764 2.136400 13 H 2.175046 2.813256 4.227559 4.924449 4.591777 14 H 2.795779 2.177715 3.439851 4.609229 4.919313 15 S 2.893721 3.048981 4.204845 4.981907 4.877005 16 O 4.065725 4.271998 5.537945 6.390183 6.244973 17 O 3.427853 3.669385 4.467800 4.971050 4.782344 18 H 3.453138 2.144198 2.669772 4.025650 4.828898 19 H 2.151252 3.452852 4.619343 4.850312 4.040162 6 7 8 9 10 6 C 0.000000 7 C 2.467782 0.000000 8 C 3.748848 2.872706 0.000000 9 H 3.899656 4.641481 2.665167 0.000000 10 H 3.404177 5.324518 4.578932 2.466370 0.000000 11 H 2.131958 4.596503 5.298847 4.300883 2.494872 12 H 1.086436 2.684581 4.627262 4.985837 4.304565 13 H 3.414815 1.085661 2.740520 4.947356 6.000436 14 H 4.205585 2.675355 1.082084 3.710829 5.547114 15 S 3.962738 2.336605 2.735512 4.750710 5.957523 16 O 5.207413 3.115056 3.658157 6.011856 7.385041 17 O 4.050854 3.184782 3.708840 5.042728 5.835133 18 H 4.602415 3.945770 1.086549 2.427883 4.720780 19 H 2.679189 1.087941 3.950543 5.568029 5.913890 11 12 13 14 15 11 H 0.000000 12 H 2.462910 0.000000 13 H 5.520872 3.679941 0.000000 14 H 5.995298 4.921318 2.151963 0.000000 15 S 5.804386 4.371967 2.508210 2.620021 0.000000 16 O 7.165298 5.470546 2.860587 3.133701 1.476409 17 O 5.552973 4.376616 3.720720 3.907178 1.474259 18 H 5.892706 5.554414 3.787700 1.832713 3.429664 19 H 4.731812 2.440112 1.823978 3.722386 2.899945 16 17 18 19 16 O 0.000000 17 O 2.534273 0.000000 18 H 4.278387 4.256917 0.000000 19 H 3.483831 3.468083 5.014884 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690729 -0.489155 -0.764300 2 6 0 0.874739 0.914626 -0.416932 3 6 0 2.066265 1.287960 0.300714 4 6 0 3.020383 0.364691 0.620239 5 6 0 2.827419 -1.011175 0.293254 6 6 0 1.689643 -1.422965 -0.349527 7 6 0 -0.538761 -0.926253 -1.286246 8 6 0 -0.138060 1.839039 -0.619136 9 1 0 2.198141 2.333860 0.564263 10 1 0 3.925255 0.669286 1.138070 11 1 0 3.588791 -1.735990 0.567260 12 1 0 1.537988 -2.473833 -0.579789 13 1 0 -1.088511 -0.326000 -2.004667 14 1 0 -0.910144 1.721932 -1.368188 15 16 0 -1.940625 0.013321 0.329830 16 8 0 -3.304424 0.047832 -0.234657 17 8 0 -1.742865 -0.620281 1.646220 18 1 0 -0.056446 2.832231 -0.186126 19 1 0 -0.720908 -1.995640 -1.369007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9609708 0.6393383 0.5946993 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.3447607015 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000568 0.001052 0.001492 Ang= -0.22 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=151355679. 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) = -858.191030357 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0067 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 0.000467716 -0.000018284 0.000234856 2 6 0.001283157 -0.000101338 -0.000024375 3 6 -0.000260151 -0.000262017 -0.000259333 4 6 0.000002943 -0.000348365 0.000032866 5 6 -0.000057025 0.000305529 -0.000054111 6 6 -0.000263065 0.000307091 -0.000189867 7 6 -0.000270993 0.000118366 0.000327866 8 6 -0.000565611 -0.000095874 0.000987175 9 1 0.000001217 0.000006070 -0.000002887 10 1 -0.000005106 -0.000006082 0.000016178 11 1 -0.000007392 0.000000073 0.000005807 12 1 -0.000003745 -0.000001243 -0.000002222 13 1 0.000047354 -0.000072881 -0.000105679 14 1 -0.000012803 -0.000044084 -0.000235245 15 16 -0.000419812 0.000656404 -0.000729066 16 8 0.000082933 -0.000482903 0.000601758 17 8 0.000003795 -0.000035781 -0.000507432 18 1 -0.000004428 0.000027177 -0.000098940 19 1 -0.000018984 0.000048143 0.000002652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283157 RMS 0.000328334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618528 RMS 0.000169924 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01364 0.00307 0.00735 0.01124 0.01305 Eigenvalues --- 0.01347 0.01655 0.01767 0.01966 0.02072 Eigenvalues --- 0.02110 0.02202 0.02238 0.02656 0.02708 Eigenvalues --- 0.02730 0.02965 0.03841 0.04049 0.04922 Eigenvalues --- 0.05340 0.08761 0.09874 0.10973 0.11173 Eigenvalues --- 0.11666 0.12428 0.12621 0.15204 0.15865 Eigenvalues --- 0.18570 0.18594 0.19392 0.23853 0.29357 Eigenvalues --- 0.30726 0.32275 0.32542 0.35179 0.35459 Eigenvalues --- 0.35481 0.35635 0.36288 0.36977 0.37008 Eigenvalues --- 0.45943 0.47858 0.54223 0.54622 0.76850 Eigenvalues --- 0.78715 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.61602 -0.38721 0.34126 0.28318 -0.28272 D22 R19 A29 A32 R3 1 -0.25278 -0.13046 0.08789 -0.08664 0.08086 RFO step: Lambda0=2.752703987D-05 Lambda=-1.00936489D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02027958 RMS(Int)= 0.00030589 Iteration 2 RMS(Cart)= 0.00029263 RMS(Int)= 0.00010313 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75481 -0.00026 0.00000 0.00338 0.00342 2.75822 R2 2.70030 -0.00045 0.00000 -0.00052 -0.00053 2.69977 R3 2.65581 0.00026 0.00000 -0.00109 -0.00105 2.65475 R4 2.72155 -0.00041 0.00000 0.00111 0.00110 2.72265 R5 2.61929 0.00062 0.00000 -0.00185 -0.00183 2.61746 R6 2.58061 -0.00001 0.00000 -0.00125 -0.00124 2.57937 R7 2.05342 0.00001 0.00000 0.00007 0.00007 2.05349 R8 2.69719 -0.00038 0.00000 0.00078 0.00079 2.69798 R9 2.05252 0.00000 0.00000 -0.00003 -0.00003 2.05249 R10 2.58918 -0.00010 0.00000 -0.00081 -0.00080 2.58838 R11 2.05287 0.00000 0.00000 0.00006 0.00006 2.05293 R12 2.05307 0.00000 0.00000 0.00000 0.00000 2.05306 R13 2.05160 0.00011 0.00000 0.00026 0.00030 2.05190 R14 4.41554 -0.00003 0.00000 0.00626 0.00620 4.42174 R15 2.05591 -0.00005 0.00000 -0.00025 -0.00025 2.05566 R16 2.04484 0.00030 0.00000 0.00075 0.00076 2.04560 R17 5.16937 -0.00005 0.00000 0.07731 0.07723 5.24660 R18 2.05328 0.00001 0.00000 0.00000 0.00000 2.05328 R19 4.73983 -0.00012 0.00000 0.01327 0.01329 4.75312 R20 4.95112 -0.00018 0.00000 0.04411 0.04415 4.99527 R21 2.79001 -0.00020 0.00000 0.00249 0.00249 2.79250 R22 2.78595 -0.00048 0.00000 0.00207 0.00207 2.78801 A1 2.06222 -0.00004 0.00000 -0.00109 -0.00109 2.06113 A2 2.09257 0.00009 0.00000 0.00378 0.00371 2.09628 A3 2.11311 -0.00005 0.00000 -0.00144 -0.00140 2.11171 A4 2.06326 0.00007 0.00000 -0.00019 -0.00018 2.06307 A5 2.11207 -0.00032 0.00000 0.00043 0.00036 2.11243 A6 2.09942 0.00024 0.00000 -0.00021 -0.00013 2.09929 A7 2.11692 -0.00002 0.00000 0.00040 0.00039 2.11731 A8 2.06097 0.00001 0.00000 -0.00068 -0.00067 2.06030 A9 2.10506 0.00001 0.00000 0.00031 0.00032 2.10538 A10 2.09864 -0.00006 0.00000 -0.00047 -0.00047 2.09817 A11 2.09905 0.00004 0.00000 0.00071 0.00071 2.09975 A12 2.08540 0.00002 0.00000 -0.00024 -0.00024 2.08516 A13 2.10536 -0.00001 0.00000 0.00089 0.00090 2.10626 A14 2.08361 0.00001 0.00000 -0.00059 -0.00059 2.08302 A15 2.09417 0.00000 0.00000 -0.00029 -0.00029 2.09388 A16 2.11797 0.00006 0.00000 0.00056 0.00055 2.11852 A17 2.06349 -0.00003 0.00000 -0.00049 -0.00048 2.06301 A18 2.10140 -0.00002 0.00000 -0.00007 -0.00006 2.10134 A19 2.11390 0.00004 0.00000 0.00077 0.00080 2.11470 A20 1.71423 0.00029 0.00000 0.00286 0.00282 1.71704 A21 2.07194 -0.00014 0.00000 0.00241 0.00246 2.07440 A22 1.99144 0.00002 0.00000 -0.00108 -0.00115 1.99029 A23 1.92561 -0.00004 0.00000 -0.01139 -0.01142 1.91419 A24 2.15337 0.00005 0.00000 -0.00072 -0.00076 2.15260 A25 1.55656 0.00034 0.00000 -0.00683 -0.00684 1.54972 A26 2.09048 -0.00010 0.00000 0.00188 0.00193 2.09241 A27 2.01350 -0.00002 0.00000 0.00019 0.00017 2.01367 A28 2.11919 0.00000 0.00000 0.01516 0.01513 2.13432 A29 1.19512 -0.00007 0.00000 -0.01078 -0.01079 1.18433 A30 1.13517 -0.00004 0.00000 -0.00817 -0.00819 1.12698 A31 1.87461 0.00008 0.00000 -0.00135 -0.00121 1.87339 A32 1.94365 -0.00015 0.00000 -0.01767 -0.01784 1.92581 A33 1.09679 0.00000 0.00000 -0.01076 -0.01076 1.08603 A34 2.04930 0.00052 0.00000 0.04278 0.04253 2.09183 A35 2.10389 -0.00014 0.00000 -0.02010 -0.02034 2.08356 A36 0.86505 -0.00003 0.00000 -0.00660 -0.00662 0.85843 A37 1.53191 0.00015 0.00000 0.01277 0.01316 1.54507 A38 2.38526 -0.00011 0.00000 -0.01697 -0.01733 2.36793 A39 1.67124 0.00042 0.00000 0.04429 0.04416 1.71540 A40 2.50851 -0.00007 0.00000 -0.02566 -0.02596 2.48255 A41 2.06616 -0.00026 0.00000 -0.00782 -0.00823 2.05793 D1 0.02218 0.00002 0.00000 0.00284 0.00283 0.02501 D2 -2.98060 0.00009 0.00000 0.00257 0.00252 -2.97807 D3 2.97886 -0.00001 0.00000 0.01013 0.01016 2.98902 D4 -0.02391 0.00006 0.00000 0.00987 0.00985 -0.01406 D5 -0.06109 -0.00003 0.00000 0.00006 0.00007 -0.06102 D6 3.10775 -0.00002 0.00000 0.00003 0.00003 3.10778 D7 -3.01550 0.00000 0.00000 -0.00790 -0.00789 -3.02339 D8 0.15334 0.00001 0.00000 -0.00793 -0.00793 0.14541 D9 0.69846 0.00022 0.00000 -0.01579 -0.01585 0.68261 D10 -0.87873 0.00013 0.00000 -0.02228 -0.02237 -0.90110 D11 -2.94945 0.00005 0.00000 -0.01139 -0.01143 -2.96088 D12 -2.63353 0.00019 0.00000 -0.00822 -0.00825 -2.64179 D13 2.07246 0.00009 0.00000 -0.01471 -0.01477 2.05768 D14 0.00174 0.00001 0.00000 -0.00382 -0.00383 -0.00209 D15 0.02999 -0.00001 0.00000 -0.00373 -0.00373 0.02626 D16 -3.13472 0.00003 0.00000 -0.00199 -0.00199 -3.13671 D17 3.03381 -0.00012 0.00000 -0.00341 -0.00338 3.03042 D18 -0.13091 -0.00009 0.00000 -0.00167 -0.00165 -0.13255 D19 -0.45556 -0.00031 0.00000 0.01383 0.01389 -0.44167 D20 0.73474 -0.00018 0.00000 -0.00718 -0.00714 0.72760 D21 2.93973 0.00001 0.00000 0.00729 0.00733 2.94706 D22 2.82772 -0.00023 0.00000 0.01356 0.01357 2.84129 D23 -2.26517 -0.00010 0.00000 -0.00746 -0.00745 -2.27262 D24 -0.06018 0.00010 0.00000 0.00702 0.00702 -0.05316 D25 -0.04486 -0.00001 0.00000 0.00165 0.00166 -0.04321 D26 3.11243 0.00002 0.00000 0.00172 0.00172 3.11415 D27 3.12043 -0.00004 0.00000 -0.00012 -0.00011 3.12032 D28 -0.00546 -0.00001 0.00000 -0.00005 -0.00005 -0.00551 D29 0.00582 0.00001 0.00000 0.00140 0.00140 0.00722 D30 -3.12567 0.00002 0.00000 0.00007 0.00007 -3.12560 D31 3.13183 -0.00002 0.00000 0.00134 0.00134 3.13317 D32 0.00034 -0.00001 0.00000 0.00001 0.00001 0.00036 D33 0.04823 0.00001 0.00000 -0.00218 -0.00219 0.04604 D34 -3.12120 0.00000 0.00000 -0.00215 -0.00215 -3.12335 D35 -3.10353 0.00000 0.00000 -0.00085 -0.00085 -3.10438 D36 0.01023 -0.00001 0.00000 -0.00082 -0.00082 0.00941 D37 0.85704 -0.00012 0.00000 0.00440 0.00443 0.86147 D38 1.29320 -0.00003 0.00000 0.00059 0.00064 1.29384 D39 2.83398 0.00041 0.00000 0.04952 0.04938 2.88336 D40 -1.16084 0.00001 0.00000 0.02479 0.02465 -1.13619 D41 3.03576 -0.00014 0.00000 0.00382 0.00386 3.03963 D42 -2.81126 -0.00005 0.00000 0.00001 0.00008 -2.81118 D43 -1.27048 0.00038 0.00000 0.04893 0.04881 -1.22166 D44 1.01788 -0.00001 0.00000 0.02420 0.02409 1.04197 D45 -0.85429 0.00012 0.00000 -0.00194 -0.00206 -0.85634 D46 -1.33345 0.00006 0.00000 -0.00304 -0.00319 -1.33664 D47 -2.58344 0.00023 0.00000 0.01816 0.01846 -2.56497 D48 0.94031 -0.00005 0.00000 -0.02313 -0.02290 0.91741 D49 -3.03561 -0.00001 0.00000 -0.00547 -0.00563 -3.04124 D50 2.76841 -0.00007 0.00000 -0.00656 -0.00677 2.76164 D51 1.51842 0.00010 0.00000 0.01463 0.01489 1.53331 D52 -1.24101 -0.00018 0.00000 -0.02666 -0.02648 -1.26749 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.131011 0.001800 NO RMS Displacement 0.020266 0.001200 NO Predicted change in Energy=-3.801395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662289 -0.658912 -0.617087 2 6 0 0.729062 0.798337 -0.665763 3 6 0 1.896018 1.445079 -0.121942 4 6 0 2.930067 0.721938 0.398525 5 6 0 2.850733 -0.702159 0.461826 6 6 0 1.744577 -1.361905 -0.004288 7 6 0 -0.526589 -1.321881 -0.964361 8 6 0 -0.362662 1.550157 -1.067523 9 1 0 1.940958 2.530297 -0.155339 10 1 0 3.813141 1.225454 0.781057 11 1 0 3.675596 -1.262762 0.892541 12 1 0 1.681813 -2.444524 0.061578 13 1 0 -1.139888 -0.979079 -1.792224 14 1 0 -1.140412 1.169561 -1.717157 15 16 0 -1.995130 -0.134672 0.417298 16 8 0 -3.367842 -0.425284 -0.046254 17 8 0 -1.678245 -0.383649 1.836544 18 1 0 -0.359428 2.627539 -0.926714 19 1 0 -0.612454 -2.386994 -0.760673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459590 0.000000 3 C 2.488782 1.440765 0.000000 4 C 2.842716 2.446010 1.364945 0.000000 5 C 2.440330 2.832743 2.421342 1.427710 0.000000 6 C 1.428659 2.476986 2.813527 2.431059 1.369711 7 C 1.404834 2.482165 3.772899 4.240652 3.718114 8 C 2.476571 1.385102 2.450878 3.698284 4.211620 9 H 3.466880 2.174606 1.086661 2.134306 3.414287 10 H 3.928551 3.433258 2.130494 1.086131 2.178034 11 H 3.423979 3.918992 3.395361 2.176902 1.086365 12 H 2.165277 3.457297 3.899817 3.420256 2.135978 13 H 2.175154 2.814445 4.228843 4.925178 4.591566 14 H 2.793421 2.176734 3.441007 4.609260 4.917372 15 S 2.899423 3.076484 4.234080 4.999170 4.879182 16 O 4.077056 4.320378 5.586790 6.416978 6.245437 17 O 3.402083 3.667936 4.467132 4.952450 4.743726 18 H 3.455508 2.144502 2.670751 4.025959 4.829086 19 H 2.152174 3.457601 4.624413 4.853726 4.040648 6 7 8 9 10 6 C 0.000000 7 C 2.466077 0.000000 8 C 3.748470 2.878562 0.000000 9 H 3.900079 4.645706 2.664474 0.000000 10 H 3.404431 5.326224 4.578211 2.466682 0.000000 11 H 2.131424 4.594556 5.297348 4.300501 2.494507 12 H 1.086435 2.681403 4.627335 4.986286 4.304526 13 H 3.415173 1.085820 2.743412 4.948406 6.001187 14 H 4.203023 2.674091 1.082485 3.712913 5.548143 15 S 3.958439 2.339884 2.776382 4.787773 5.976478 16 O 5.197677 3.117616 3.738511 6.077065 7.414574 17 O 4.007662 3.170435 3.728802 5.055424 5.818813 18 H 4.603625 3.953135 1.086549 2.428221 4.721511 19 H 2.679276 1.087809 3.956983 5.573697 5.917145 11 12 13 14 15 11 H 0.000000 12 H 2.462160 0.000000 13 H 5.520627 3.680504 0.000000 14 H 5.993384 4.918381 2.149952 0.000000 15 S 5.801343 4.356818 2.515244 2.643382 0.000000 16 O 7.154910 5.439484 2.884247 3.208878 1.477726 17 O 5.507050 4.322928 3.716493 3.915420 1.475352 18 H 5.892839 5.556006 3.790240 1.833148 3.480187 19 H 4.731214 2.437841 1.823324 3.720577 2.893504 16 17 18 19 16 O 0.000000 17 O 2.530099 0.000000 18 H 4.375556 4.294429 0.000000 19 H 3.457003 3.448890 5.023657 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682870 -0.466423 -0.772958 2 6 0 0.894294 0.929454 -0.402513 3 6 0 2.094229 1.268143 0.319463 4 6 0 3.028696 0.321635 0.626005 5 6 0 2.807398 -1.045434 0.278867 6 6 0 1.663249 -1.424948 -0.371518 7 6 0 -0.549020 -0.873787 -1.311531 8 6 0 -0.099879 1.875898 -0.587911 9 1 0 2.246793 2.307360 0.598001 10 1 0 3.939374 0.599571 1.148591 11 1 0 3.553742 -1.789366 0.542925 12 1 0 1.491804 -2.468966 -0.618447 13 1 0 -1.089067 -0.247782 -2.015428 14 1 0 -0.882142 1.779411 -1.329888 15 16 0 -1.952881 0.023875 0.331161 16 8 0 -3.325957 0.023910 -0.215041 17 8 0 -1.724114 -0.648248 1.624444 18 1 0 0.002857 2.862857 -0.145255 19 1 0 -0.747725 -1.937603 -1.421713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555809 0.6375974 0.5921068 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.4353056450 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= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.011073 -0.000711 0.003602 Ang= -1.34 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=151355679. 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) = -858.191084353 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0067 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 -0.000849763 -0.000474354 -0.000665051 2 6 -0.001137946 0.000403093 0.000090927 3 6 0.000205823 0.000051911 0.000159765 4 6 -0.000159795 0.000172256 -0.000093409 5 6 -0.000121002 -0.000242607 -0.000058748 6 6 0.000227914 -0.000046654 0.000332472 7 6 0.000531074 0.000392156 -0.000293529 8 6 0.000948727 -0.000292473 -0.000413778 9 1 0.000001138 -0.000024188 0.000006224 10 1 -0.000016721 0.000020300 -0.000010282 11 1 -0.000017307 -0.000012348 -0.000021012 12 1 0.000020595 0.000025693 0.000005427 13 1 0.000169880 0.000030041 0.000080643 14 1 0.000029061 0.000003722 0.000407955 15 16 -0.002014891 -0.000790350 0.001803747 16 8 0.001549412 0.000276447 -0.000069388 17 8 0.000307430 0.000496886 -0.001399991 18 1 0.000116381 -0.000017217 0.000004364 19 1 0.000209988 0.000027688 0.000133665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014891 RMS 0.000560620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472063 RMS 0.000258507 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01621 0.00250 0.00711 0.01121 0.01311 Eigenvalues --- 0.01348 0.01659 0.01766 0.01964 0.02075 Eigenvalues --- 0.02108 0.02200 0.02254 0.02650 0.02706 Eigenvalues --- 0.02728 0.02966 0.03824 0.04041 0.04889 Eigenvalues --- 0.05340 0.08771 0.09858 0.11000 0.11300 Eigenvalues --- 0.11667 0.12428 0.12623 0.15190 0.15844 Eigenvalues --- 0.18569 0.18594 0.19389 0.23854 0.29468 Eigenvalues --- 0.30699 0.32258 0.32538 0.35178 0.35460 Eigenvalues --- 0.35481 0.35635 0.36287 0.36976 0.37007 Eigenvalues --- 0.45940 0.47974 0.54224 0.54619 0.76851 Eigenvalues --- 0.78713 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.57336 0.45964 -0.32041 0.29690 -0.26774 D22 R19 A29 R20 R3 1 0.26104 0.14303 -0.09376 0.09092 -0.08240 RFO step: Lambda0=1.954107410D-05 Lambda=-3.98961863D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01184619 RMS(Int)= 0.00009576 Iteration 2 RMS(Cart)= 0.00009307 RMS(Int)= 0.00003349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75822 0.00013 0.00000 -0.00139 -0.00137 2.75685 R2 2.69977 0.00022 0.00000 -0.00142 -0.00142 2.69836 R3 2.65475 -0.00100 0.00000 0.00255 0.00257 2.65732 R4 2.72265 0.00010 0.00000 -0.00015 -0.00015 2.72250 R5 2.61746 -0.00096 0.00000 -0.00013 -0.00013 2.61733 R6 2.57937 -0.00016 0.00000 0.00019 0.00019 2.57956 R7 2.05349 -0.00002 0.00000 -0.00005 -0.00005 2.05344 R8 2.69798 0.00016 0.00000 -0.00054 -0.00054 2.69744 R9 2.05249 -0.00001 0.00000 -0.00001 -0.00001 2.05248 R10 2.58838 -0.00021 0.00000 0.00064 0.00064 2.58902 R11 2.05293 -0.00002 0.00000 -0.00004 -0.00004 2.05289 R12 2.05306 -0.00003 0.00000 -0.00005 -0.00005 2.05301 R13 2.05190 -0.00019 0.00000 0.00050 0.00057 2.05247 R14 4.42174 0.00004 0.00000 -0.04503 -0.04505 4.37669 R15 2.05566 -0.00002 0.00000 0.00020 0.00020 2.05586 R16 2.04560 -0.00018 0.00000 -0.00082 -0.00082 2.04478 R17 5.24660 0.00009 0.00000 0.01065 0.01063 5.25724 R18 2.05328 -0.00002 0.00000 -0.00005 -0.00005 2.05323 R19 4.75312 0.00015 0.00000 -0.00297 -0.00298 4.75014 R20 4.99527 0.00000 0.00000 0.01196 0.01195 5.00722 R21 2.79250 -0.00147 0.00000 -0.00163 -0.00163 2.79086 R22 2.78801 -0.00136 0.00000 -0.00160 -0.00160 2.78641 A1 2.06113 -0.00002 0.00000 0.00053 0.00052 2.06165 A2 2.09628 0.00010 0.00000 -0.00345 -0.00345 2.09284 A3 2.11171 -0.00009 0.00000 0.00173 0.00171 2.11342 A4 2.06307 -0.00004 0.00000 0.00023 0.00023 2.06331 A5 2.11243 0.00014 0.00000 -0.00057 -0.00059 2.11184 A6 2.09929 -0.00009 0.00000 0.00058 0.00060 2.09989 A7 2.11731 -0.00001 0.00000 -0.00050 -0.00050 2.11681 A8 2.06030 0.00001 0.00000 0.00047 0.00047 2.06077 A9 2.10538 0.00000 0.00000 0.00004 0.00004 2.10542 A10 2.09817 0.00008 0.00000 0.00002 0.00002 2.09819 A11 2.09975 -0.00007 0.00000 -0.00026 -0.00026 2.09949 A12 2.08516 -0.00001 0.00000 0.00022 0.00022 2.08538 A13 2.10626 0.00001 0.00000 -0.00006 -0.00006 2.10620 A14 2.08302 0.00002 0.00000 0.00027 0.00027 2.08328 A15 2.09388 -0.00003 0.00000 -0.00021 -0.00021 2.09366 A16 2.11852 -0.00001 0.00000 -0.00042 -0.00042 2.11810 A17 2.06301 0.00003 0.00000 0.00062 0.00062 2.06362 A18 2.10134 -0.00002 0.00000 -0.00021 -0.00021 2.10113 A19 2.11470 -0.00007 0.00000 -0.00485 -0.00495 2.10976 A20 1.71704 -0.00012 0.00000 0.00695 0.00696 1.72400 A21 2.07440 -0.00007 0.00000 -0.00316 -0.00317 2.07123 A22 1.99029 0.00014 0.00000 -0.00102 -0.00113 1.98917 A23 1.91419 0.00002 0.00000 -0.00767 -0.00769 1.90650 A24 2.15260 0.00001 0.00000 -0.00012 -0.00013 2.15248 A25 1.54972 -0.00019 0.00000 -0.00607 -0.00605 1.54367 A26 2.09241 0.00007 0.00000 -0.00051 -0.00048 2.09193 A27 2.01367 -0.00003 0.00000 0.00041 0.00039 2.01406 A28 2.13432 0.00006 0.00000 0.00694 0.00693 2.14125 A29 1.18433 -0.00010 0.00000 0.00101 0.00096 1.18529 A30 1.12698 -0.00006 0.00000 0.00075 0.00069 1.12766 A31 1.87339 -0.00020 0.00000 -0.00458 -0.00462 1.86878 A32 1.92581 -0.00010 0.00000 -0.01311 -0.01310 1.91271 A33 1.08603 -0.00011 0.00000 -0.00127 -0.00124 1.08479 A34 2.09183 -0.00014 0.00000 0.01753 0.01750 2.10933 A35 2.08356 -0.00032 0.00000 -0.01638 -0.01641 2.06715 A36 0.85843 -0.00004 0.00000 -0.00111 -0.00107 0.85735 A37 1.54507 -0.00016 0.00000 0.00216 0.00224 1.54731 A38 2.36793 -0.00013 0.00000 -0.01091 -0.01109 2.35684 A39 1.71540 -0.00013 0.00000 0.01708 0.01707 1.73247 A40 2.48255 -0.00036 0.00000 -0.01756 -0.01762 2.46493 A41 2.05793 0.00052 0.00000 0.00490 0.00479 2.06273 D1 0.02501 0.00006 0.00000 0.00431 0.00430 0.02930 D2 -2.97807 -0.00003 0.00000 0.00225 0.00222 -2.97585 D3 2.98902 0.00002 0.00000 -0.00294 -0.00293 2.98608 D4 -0.01406 -0.00006 0.00000 -0.00499 -0.00501 -0.01907 D5 -0.06102 -0.00004 0.00000 -0.00460 -0.00459 -0.06561 D6 3.10778 -0.00002 0.00000 -0.00392 -0.00392 3.10387 D7 -3.02339 -0.00003 0.00000 0.00327 0.00328 -3.02010 D8 0.14541 0.00000 0.00000 0.00394 0.00395 0.14937 D9 0.68261 -0.00006 0.00000 0.02264 0.02259 0.70521 D10 -0.90110 -0.00010 0.00000 -0.00402 -0.00406 -0.90517 D11 -2.96088 -0.00001 0.00000 0.00200 0.00199 -2.95889 D12 -2.64179 -0.00009 0.00000 0.01503 0.01500 -2.62679 D13 2.05768 -0.00013 0.00000 -0.01162 -0.01166 2.04603 D14 -0.00209 -0.00004 0.00000 -0.00561 -0.00561 -0.00769 D15 0.02626 -0.00004 0.00000 -0.00167 -0.00166 0.02460 D16 -3.13671 -0.00004 0.00000 -0.00088 -0.00089 -3.13760 D17 3.03042 0.00006 0.00000 0.00028 0.00031 3.03073 D18 -0.13255 0.00006 0.00000 0.00106 0.00108 -0.13147 D19 -0.44167 0.00032 0.00000 -0.00040 -0.00039 -0.44206 D20 0.72760 0.00014 0.00000 -0.00341 -0.00340 0.72420 D21 2.94706 0.00010 0.00000 0.00060 0.00062 2.94768 D22 2.84129 0.00023 0.00000 -0.00247 -0.00248 2.83881 D23 -2.27262 0.00005 0.00000 -0.00548 -0.00549 -2.27811 D24 -0.05316 0.00001 0.00000 -0.00147 -0.00147 -0.05463 D25 -0.04321 0.00001 0.00000 -0.00086 -0.00086 -0.04407 D26 3.11415 0.00000 0.00000 0.00029 0.00028 3.11444 D27 3.12032 0.00001 0.00000 -0.00167 -0.00166 3.11866 D28 -0.00551 0.00000 0.00000 -0.00052 -0.00051 -0.00602 D29 0.00722 0.00001 0.00000 0.00071 0.00071 0.00792 D30 -3.12560 0.00000 0.00000 0.00152 0.00152 -3.12408 D31 3.13317 0.00001 0.00000 -0.00043 -0.00043 3.13274 D32 0.00036 0.00000 0.00000 0.00037 0.00038 0.00074 D33 0.04604 0.00001 0.00000 0.00211 0.00211 0.04815 D34 -3.12335 -0.00002 0.00000 0.00143 0.00144 -3.12191 D35 -3.10438 0.00002 0.00000 0.00130 0.00130 -3.10308 D36 0.00941 0.00000 0.00000 0.00062 0.00062 0.01003 D37 0.86147 0.00000 0.00000 0.00259 0.00263 0.86409 D38 1.29384 -0.00002 0.00000 0.00124 0.00129 1.29513 D39 2.88336 -0.00010 0.00000 0.02323 0.02320 2.90656 D40 -1.13619 0.00035 0.00000 0.01677 0.01677 -1.11942 D41 3.03963 -0.00013 0.00000 -0.00057 -0.00058 3.03905 D42 -2.81118 -0.00016 0.00000 -0.00192 -0.00191 -2.81309 D43 -1.22166 -0.00023 0.00000 0.02006 0.02000 -1.20166 D44 1.04197 0.00021 0.00000 0.01360 0.01357 1.05554 D45 -0.85634 -0.00002 0.00000 -0.00273 -0.00278 -0.85912 D46 -1.33664 0.00002 0.00000 -0.00337 -0.00334 -1.33998 D47 -2.56497 0.00022 0.00000 0.00804 0.00808 -2.55689 D48 0.91741 -0.00009 0.00000 -0.01288 -0.01282 0.90460 D49 -3.04124 0.00002 0.00000 -0.00041 -0.00046 -3.04170 D50 2.76164 0.00006 0.00000 -0.00104 -0.00103 2.76062 D51 1.53331 0.00026 0.00000 0.01037 0.01040 1.54371 D52 -1.26749 -0.00006 0.00000 -0.01056 -0.01050 -1.27799 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.067894 0.001800 NO RMS Displacement 0.011836 0.001200 NO Predicted change in Energy=-1.027760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658511 -0.654468 -0.616898 2 6 0 0.728780 0.801858 -0.666507 3 6 0 1.897268 1.446372 -0.123547 4 6 0 2.928761 0.720747 0.398791 5 6 0 2.844308 -0.702605 0.465690 6 6 0 1.735819 -1.359685 0.000353 7 6 0 -0.536411 -1.310961 -0.961217 8 6 0 -0.360821 1.555238 -1.070865 9 1 0 1.945447 2.531379 -0.158299 10 1 0 3.813089 1.222327 0.780961 11 1 0 3.666373 -1.265222 0.899067 12 1 0 1.668714 -2.441763 0.070242 13 1 0 -1.136197 -0.972745 -1.801170 14 1 0 -1.137557 1.175588 -1.721545 15 16 0 -1.989837 -0.143183 0.412795 16 8 0 -3.360476 -0.461212 -0.035904 17 8 0 -1.643621 -0.392476 1.824232 18 1 0 -0.355171 2.632751 -0.931363 19 1 0 -0.625376 -2.375396 -0.754774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458864 0.000000 3 C 2.488261 1.440683 0.000000 4 C 2.841985 2.445681 1.365045 0.000000 5 C 2.439677 2.832091 2.421195 1.427424 0.000000 6 C 1.427909 2.476105 2.813427 2.431061 1.370051 7 C 1.406192 2.480235 3.771918 4.240858 3.719600 8 C 2.475465 1.385033 2.451168 3.698326 4.210904 9 H 3.466431 2.174810 1.086632 2.134396 3.414084 10 H 3.927816 3.432917 2.130423 1.086127 2.177911 11 H 3.423216 3.918328 3.395323 2.176791 1.086344 12 H 2.164970 3.456494 3.899664 3.420107 2.136135 13 H 2.173655 2.813329 4.227110 4.922564 4.588688 14 H 2.791990 2.176233 3.440506 4.608432 4.915980 15 S 2.887114 3.073902 4.233667 4.993914 4.866695 16 O 4.065360 4.326086 5.593784 6.414085 6.229704 17 O 3.365645 3.641223 4.439944 4.917095 4.699291 18 H 3.454309 2.144124 2.670869 4.026075 4.828356 19 H 2.151503 3.454920 4.622563 4.852701 4.040603 6 7 8 9 10 6 C 0.000000 7 C 2.467797 0.000000 8 C 3.747023 2.873665 0.000000 9 H 3.899935 4.644122 2.665426 0.000000 10 H 3.404583 5.326432 4.578385 2.466559 0.000000 11 H 2.131583 4.596318 5.296595 4.300441 2.494670 12 H 1.086407 2.684250 4.625706 4.986076 4.304535 13 H 3.412285 1.086119 2.743220 4.947165 5.998432 14 H 4.201051 2.668783 1.082052 3.713060 5.547397 15 S 3.940876 2.316045 2.782009 4.792274 5.972782 16 O 5.175016 3.090893 3.759674 6.092897 7.413609 17 O 3.960132 3.135005 3.717628 5.035948 5.785472 18 H 4.602160 3.947987 1.086520 2.429145 4.721837 19 H 2.679017 1.087913 3.952188 5.571477 5.916254 11 12 13 14 15 11 H 0.000000 12 H 2.462081 0.000000 13 H 5.517382 3.678006 0.000000 14 H 5.991903 4.916389 2.149809 0.000000 15 S 5.786895 4.334260 2.513666 2.649707 0.000000 16 O 7.134228 5.406163 2.885351 3.234482 1.476862 17 O 5.460189 4.271723 3.706445 3.909919 1.474506 18 H 5.892155 5.554279 3.790273 1.832986 3.490659 19 H 4.731468 2.438833 1.822995 3.715705 2.864916 16 17 18 19 16 O 0.000000 17 O 2.532275 0.000000 18 H 4.405259 4.290152 0.000000 19 H 3.414915 3.408822 5.018538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672075 -0.454394 -0.776835 2 6 0 0.895714 0.935636 -0.394618 3 6 0 2.101239 1.258749 0.325016 4 6 0 3.028742 0.301660 0.620084 5 6 0 2.793721 -1.060503 0.263969 6 6 0 1.643257 -1.424910 -0.384628 7 6 0 -0.569280 -0.843875 -1.310426 8 6 0 -0.091576 1.891176 -0.569314 9 1 0 2.263617 2.294186 0.611850 10 1 0 3.943742 0.567695 1.141306 11 1 0 3.533828 -1.813360 0.520080 12 1 0 1.460906 -2.465697 -0.637200 13 1 0 -1.094877 -0.210453 -2.019072 14 1 0 -0.875721 1.807256 -1.310199 15 16 0 -1.949352 0.027254 0.332924 16 8 0 -3.325678 0.009403 -0.202361 17 8 0 -1.690377 -0.660034 1.611492 18 1 0 0.020467 2.873420 -0.118571 19 1 0 -0.777229 -1.905290 -1.427516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616969 0.6413983 0.5944572 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.4766342489 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005400 -0.001755 0.001403 Ang= -0.67 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=151355679. 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) = -858.191092540 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0067 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 -0.000398155 -0.000140095 -0.000044864 2 6 -0.000535110 0.000219819 0.000037155 3 6 -0.000006918 0.000033796 0.000142595 4 6 -0.000019828 0.000039462 -0.000006900 5 6 -0.000012823 0.000007798 0.000022482 6 6 -0.000055573 -0.000018845 0.000005590 7 6 0.000103050 0.000156452 -0.000360472 8 6 0.000727255 -0.000094369 -0.000326069 9 1 0.000005398 -0.000005476 -0.000017745 10 1 0.000003862 -0.000004575 -0.000013166 11 1 0.000005755 0.000004453 -0.000006089 12 1 0.000006578 0.000011642 -0.000026834 13 1 0.000006704 -0.000053329 0.000198713 14 1 -0.000175844 -0.000076595 0.000276621 15 16 -0.000051942 -0.000381553 0.000114564 16 8 0.000344014 0.000101213 0.000064546 17 8 -0.000080526 0.000234828 -0.000171848 18 1 0.000035032 -0.000005344 0.000068606 19 1 0.000099072 -0.000029283 0.000043116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727255 RMS 0.000183254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574797 RMS 0.000099096 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01530 0.00217 0.00708 0.01115 0.01328 Eigenvalues --- 0.01350 0.01676 0.01766 0.01971 0.02075 Eigenvalues --- 0.02108 0.02202 0.02234 0.02649 0.02705 Eigenvalues --- 0.02727 0.02965 0.03801 0.04038 0.04874 Eigenvalues --- 0.05335 0.08784 0.09835 0.10988 0.11224 Eigenvalues --- 0.11666 0.12427 0.12623 0.15180 0.15839 Eigenvalues --- 0.18567 0.18594 0.19390 0.23845 0.29455 Eigenvalues --- 0.30693 0.32248 0.32536 0.35177 0.35460 Eigenvalues --- 0.35481 0.35635 0.36286 0.36976 0.37006 Eigenvalues --- 0.45940 0.47939 0.54223 0.54613 0.76584 Eigenvalues --- 0.78711 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.52486 0.50105 0.30544 -0.29399 0.26622 D12 R19 R20 A29 D10 1 -0.24809 0.14074 0.13896 -0.09815 -0.08648 RFO step: Lambda0=4.885097165D-06 Lambda=-8.98302273D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269165 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75685 0.00006 0.00000 -0.00083 -0.00084 2.75602 R2 2.69836 -0.00003 0.00000 -0.00082 -0.00082 2.69754 R3 2.65732 -0.00036 0.00000 0.00087 0.00086 2.65818 R4 2.72250 0.00003 0.00000 -0.00051 -0.00051 2.72198 R5 2.61733 -0.00057 0.00000 -0.00006 -0.00006 2.61728 R6 2.57956 -0.00005 0.00000 0.00030 0.00030 2.57986 R7 2.05344 0.00000 0.00000 -0.00001 -0.00001 2.05343 R8 2.69744 0.00001 0.00000 -0.00062 -0.00062 2.69682 R9 2.05248 0.00000 0.00000 -0.00001 -0.00001 2.05247 R10 2.58902 0.00003 0.00000 0.00047 0.00047 2.58950 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05301 -0.00001 0.00000 -0.00002 -0.00002 2.05299 R13 2.05247 -0.00020 0.00000 -0.00022 -0.00022 2.05224 R14 4.37669 -0.00008 0.00000 -0.01239 -0.01239 4.36430 R15 2.05586 0.00003 0.00000 0.00020 0.00020 2.05605 R16 2.04478 0.00003 0.00000 -0.00005 -0.00005 2.04473 R17 5.25724 0.00000 0.00000 -0.01055 -0.01055 5.24668 R18 2.05323 0.00000 0.00000 0.00000 0.00000 2.05322 R19 4.75014 0.00002 0.00000 -0.00685 -0.00685 4.74329 R20 5.00722 -0.00006 0.00000 -0.00682 -0.00681 5.00041 R21 2.79086 -0.00036 0.00000 -0.00062 -0.00062 2.79024 R22 2.78641 -0.00022 0.00000 -0.00049 -0.00049 2.78593 A1 2.06165 -0.00004 0.00000 0.00012 0.00012 2.06177 A2 2.09284 0.00013 0.00000 -0.00066 -0.00066 2.09218 A3 2.11342 -0.00009 0.00000 0.00017 0.00017 2.11360 A4 2.06331 0.00003 0.00000 0.00029 0.00029 2.06360 A5 2.11184 0.00007 0.00000 -0.00033 -0.00034 2.11151 A6 2.09989 -0.00009 0.00000 -0.00001 -0.00001 2.09988 A7 2.11681 -0.00001 0.00000 -0.00019 -0.00019 2.11661 A8 2.06077 0.00000 0.00000 0.00016 0.00016 2.06093 A9 2.10542 0.00001 0.00000 0.00002 0.00002 2.10544 A10 2.09819 -0.00001 0.00000 -0.00009 -0.00009 2.09810 A11 2.09949 0.00001 0.00000 -0.00002 -0.00002 2.09947 A12 2.08538 0.00000 0.00000 0.00012 0.00012 2.08549 A13 2.10620 0.00002 0.00000 -0.00004 -0.00004 2.10616 A14 2.08328 -0.00002 0.00000 0.00007 0.00007 2.08336 A15 2.09366 -0.00001 0.00000 -0.00004 -0.00004 2.09363 A16 2.11810 0.00001 0.00000 -0.00007 -0.00007 2.11803 A17 2.06362 -0.00001 0.00000 0.00019 0.00019 2.06382 A18 2.10113 0.00000 0.00000 -0.00012 -0.00012 2.10100 A19 2.10976 0.00006 0.00000 0.00066 0.00065 2.11041 A20 1.72400 -0.00022 0.00000 0.00012 0.00012 1.72411 A21 2.07123 0.00001 0.00000 -0.00174 -0.00174 2.06949 A22 1.98917 -0.00003 0.00000 -0.00055 -0.00055 1.98861 A23 1.90650 0.00007 0.00000 0.00117 0.00117 1.90768 A24 2.15248 0.00003 0.00000 0.00052 0.00052 2.15300 A25 1.54367 -0.00016 0.00000 -0.00109 -0.00109 1.54258 A26 2.09193 0.00004 0.00000 -0.00013 -0.00014 2.09179 A27 2.01406 -0.00002 0.00000 0.00010 0.00010 2.01416 A28 2.14125 0.00000 0.00000 -0.00197 -0.00197 2.13928 A29 1.18529 0.00002 0.00000 0.00252 0.00252 1.18781 A30 1.12766 0.00002 0.00000 0.00211 0.00211 1.12977 A31 1.86878 -0.00005 0.00000 -0.00140 -0.00140 1.86738 A32 1.91271 0.00013 0.00000 0.00248 0.00248 1.91519 A33 1.08479 0.00006 0.00000 0.00268 0.00268 1.08747 A34 2.10933 0.00000 0.00000 -0.00015 -0.00016 2.10917 A35 2.06715 -0.00008 0.00000 -0.00201 -0.00202 2.06513 A36 0.85735 0.00007 0.00000 0.00192 0.00192 0.85927 A37 1.54731 -0.00003 0.00000 -0.00202 -0.00202 1.54529 A38 2.35684 0.00008 0.00000 0.00322 0.00322 2.36006 A39 1.73247 -0.00001 0.00000 -0.00087 -0.00087 1.73160 A40 2.46493 -0.00007 0.00000 -0.00116 -0.00117 2.46376 A41 2.06273 0.00003 0.00000 0.00086 0.00086 2.06358 D1 0.02930 -0.00001 0.00000 -0.00157 -0.00157 0.02774 D2 -2.97585 -0.00004 0.00000 -0.00117 -0.00117 -2.97703 D3 2.98608 0.00000 0.00000 -0.00374 -0.00374 2.98234 D4 -0.01907 -0.00002 0.00000 -0.00335 -0.00335 -0.02242 D5 -0.06561 0.00002 0.00000 0.00095 0.00095 -0.06465 D6 3.10387 0.00003 0.00000 0.00077 0.00076 3.10463 D7 -3.02010 -0.00002 0.00000 0.00325 0.00325 -3.01686 D8 0.14937 -0.00001 0.00000 0.00306 0.00306 0.15243 D9 0.70521 -0.00010 0.00000 0.00575 0.00575 0.71096 D10 -0.90517 -0.00009 0.00000 0.00281 0.00281 -0.90236 D11 -2.95889 -0.00002 0.00000 0.00209 0.00209 -2.95680 D12 -2.62679 -0.00008 0.00000 0.00350 0.00350 -2.62329 D13 2.04603 -0.00006 0.00000 0.00056 0.00056 2.04659 D14 -0.00769 0.00000 0.00000 -0.00016 -0.00016 -0.00786 D15 0.02460 0.00000 0.00000 0.00125 0.00125 0.02585 D16 -3.13760 -0.00002 0.00000 0.00050 0.00050 -3.13710 D17 3.03073 0.00004 0.00000 0.00084 0.00083 3.03156 D18 -0.13147 0.00002 0.00000 0.00008 0.00008 -0.13139 D19 -0.44206 0.00026 0.00000 0.00015 0.00015 -0.44192 D20 0.72420 0.00009 0.00000 0.00097 0.00096 0.72516 D21 2.94768 0.00000 0.00000 -0.00225 -0.00225 2.94543 D22 2.83881 0.00022 0.00000 0.00052 0.00052 2.83933 D23 -2.27811 0.00006 0.00000 0.00134 0.00134 -2.27677 D24 -0.05463 -0.00004 0.00000 -0.00188 -0.00188 -0.05651 D25 -0.04407 0.00001 0.00000 -0.00024 -0.00024 -0.04431 D26 3.11444 -0.00001 0.00000 -0.00046 -0.00046 3.11398 D27 3.11866 0.00003 0.00000 0.00053 0.00053 3.11919 D28 -0.00602 0.00001 0.00000 0.00031 0.00031 -0.00571 D29 0.00792 0.00000 0.00000 -0.00043 -0.00043 0.00749 D30 -3.12408 -0.00002 0.00000 -0.00040 -0.00040 -3.12448 D31 3.13274 0.00002 0.00000 -0.00022 -0.00022 3.13252 D32 0.00074 0.00000 0.00000 -0.00019 -0.00019 0.00055 D33 0.04815 -0.00002 0.00000 0.00005 0.00005 0.04820 D34 -3.12191 -0.00002 0.00000 0.00025 0.00025 -3.12167 D35 -3.10308 0.00000 0.00000 0.00002 0.00002 -3.10306 D36 0.01003 0.00000 0.00000 0.00022 0.00022 0.01026 D37 0.86409 -0.00002 0.00000 -0.00021 -0.00021 0.86388 D38 1.29513 -0.00001 0.00000 0.00012 0.00013 1.29526 D39 2.90656 0.00000 0.00000 0.00039 0.00039 2.90695 D40 -1.11942 0.00010 0.00000 0.00219 0.00218 -1.11723 D41 3.03905 -0.00010 0.00000 -0.00163 -0.00163 3.03742 D42 -2.81309 -0.00009 0.00000 -0.00130 -0.00130 -2.81439 D43 -1.20166 -0.00007 0.00000 -0.00104 -0.00104 -1.20270 D44 1.05554 0.00003 0.00000 0.00076 0.00076 1.05630 D45 -0.85912 -0.00010 0.00000 -0.00099 -0.00099 -0.86011 D46 -1.33998 -0.00005 0.00000 -0.00122 -0.00122 -1.34120 D47 -2.55689 -0.00005 0.00000 -0.00073 -0.00073 -2.55763 D48 0.90460 0.00009 0.00000 0.00374 0.00374 0.90833 D49 -3.04170 -0.00003 0.00000 0.00082 0.00082 -3.04088 D50 2.76062 0.00002 0.00000 0.00060 0.00059 2.76121 D51 1.54371 0.00002 0.00000 0.00108 0.00108 1.54479 D52 -1.27799 0.00016 0.00000 0.00555 0.00555 -1.27244 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.013453 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-2.047592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658279 -0.654705 -0.617656 2 6 0 0.728240 0.801222 -0.666413 3 6 0 1.895514 1.445993 -0.121869 4 6 0 2.927354 0.720335 0.400154 5 6 0 2.843768 -0.702831 0.465087 6 6 0 1.735510 -1.360019 -0.001382 7 6 0 -0.538213 -1.310486 -0.959734 8 6 0 -0.361407 1.554167 -1.071355 9 1 0 1.943132 2.531049 -0.155643 10 1 0 3.811192 1.222048 0.783269 11 1 0 3.666066 -1.265609 0.897811 12 1 0 1.669031 -2.442204 0.067273 13 1 0 -1.137567 -0.975034 -1.800950 14 1 0 -1.137702 1.174836 -1.722701 15 16 0 -1.984756 -0.142370 0.410212 16 8 0 -3.355171 -0.461106 -0.037578 17 8 0 -1.638235 -0.385357 1.822405 18 1 0 -0.357210 2.631366 -0.929413 19 1 0 -0.626224 -2.374753 -0.751478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458422 0.000000 3 C 2.487868 1.440412 0.000000 4 C 2.841720 2.445447 1.365204 0.000000 5 C 2.439470 2.831595 2.420981 1.427096 0.000000 6 C 1.427476 2.475444 2.813152 2.430966 1.370302 7 C 1.406648 2.479768 3.771368 4.240717 3.719833 8 C 2.474817 1.385004 2.450902 3.698184 4.210445 9 H 3.466026 2.174661 1.086626 2.134547 3.413859 10 H 3.927551 3.432676 2.130551 1.086123 2.177684 11 H 3.422956 3.917832 3.395200 2.176540 1.086343 12 H 2.164694 3.455893 3.899378 3.419918 2.136278 13 H 2.174364 2.814871 4.228506 4.923689 4.589123 14 H 2.791754 2.176482 3.440435 4.608445 4.915705 15 S 2.881776 3.067545 4.226405 4.987303 4.861252 16 O 4.059772 4.320087 5.586934 6.407616 6.223982 17 O 3.361610 3.633509 4.429608 4.908152 4.693767 18 H 3.453501 2.144014 2.670581 4.025934 4.827811 19 H 2.150912 3.453784 4.621003 4.851159 4.039332 6 7 8 9 10 6 C 0.000000 7 C 2.467936 0.000000 8 C 3.746249 2.872274 0.000000 9 H 3.899656 4.643385 2.665282 0.000000 10 H 3.404586 5.326266 4.578266 2.466717 0.000000 11 H 2.131785 4.596569 5.296158 4.300335 2.494517 12 H 1.086397 2.684670 4.624947 4.985787 4.304446 13 H 3.411924 1.086001 2.744374 4.948774 5.999631 14 H 4.200449 2.668020 1.082025 3.713021 5.547402 15 S 3.936046 2.309488 2.776425 4.784941 5.966056 16 O 5.169563 3.083354 3.754017 6.085963 7.406994 17 O 3.957059 3.131487 3.710241 5.024370 5.775795 18 H 4.601290 3.946122 1.086519 2.429064 4.721761 19 H 2.677707 1.088017 3.950805 5.569875 5.914650 11 12 13 14 15 11 H 0.000000 12 H 2.462178 0.000000 13 H 5.517484 3.676933 0.000000 14 H 5.991581 4.915764 2.151293 0.000000 15 S 5.781972 4.330936 2.510039 2.646101 0.000000 16 O 7.128811 5.401699 2.879474 3.230033 1.476532 17 O 5.455760 4.271898 3.705009 3.905447 1.474248 18 H 5.891681 5.553390 3.791392 1.833018 3.483836 19 H 4.730128 2.437847 1.822656 3.715436 2.859837 16 17 18 19 16 O 0.000000 17 O 2.532419 0.000000 18 H 4.398468 4.279503 0.000000 19 H 3.408643 3.406866 5.016498 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670246 -0.456739 -0.776310 2 6 0 0.892760 0.933979 -0.397645 3 6 0 2.097315 1.260004 0.321758 4 6 0 3.026078 0.304482 0.618671 5 6 0 2.792758 -1.058244 0.264913 6 6 0 1.642365 -1.425194 -0.382906 7 6 0 -0.572780 -0.848486 -1.305535 8 6 0 -0.095416 1.888044 -0.575135 9 1 0 2.258549 2.296225 0.606375 10 1 0 3.940741 0.572621 1.139398 11 1 0 3.533836 -1.809796 0.522041 12 1 0 1.461256 -2.466666 -0.633493 13 1 0 -1.099146 -0.219844 -2.017677 14 1 0 -0.879526 1.801822 -1.315753 15 16 0 -1.945281 0.027200 0.332498 16 8 0 -3.321861 0.005815 -0.201091 17 8 0 -1.683974 -0.650393 1.615461 18 1 0 0.014655 2.870848 -0.125133 19 1 0 -0.779148 -1.910862 -1.417564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9632945 0.6428368 0.5959055 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9396472980 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001696 -0.000354 -0.000268 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.191096009 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0067 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 -0.000082857 0.000051512 -0.000016673 2 6 -0.000124111 0.000014172 0.000049754 3 6 0.000007061 0.000015125 0.000029428 4 6 0.000011652 0.000017057 0.000007598 5 6 0.000014282 -0.000001953 0.000013076 6 6 -0.000005787 -0.000025949 -0.000011582 7 6 -0.000073303 0.000000197 -0.000061292 8 6 0.000112529 -0.000020824 -0.000064584 9 1 0.000001813 -0.000000159 -0.000005203 10 1 0.000002117 -0.000002601 -0.000000960 11 1 0.000001397 0.000001414 0.000001070 12 1 0.000002047 0.000000620 -0.000007924 13 1 0.000025155 -0.000005680 0.000050726 14 1 -0.000057547 -0.000046570 0.000089123 15 16 0.000212636 -0.000062295 -0.000251464 16 8 -0.000074993 -0.000002215 0.000032186 17 8 -0.000009747 0.000074265 0.000106204 18 1 0.000018409 0.000000570 0.000034906 19 1 0.000019248 -0.000006686 0.000005611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251464 RMS 0.000060955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106320 RMS 0.000027822 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01278 0.00258 0.00700 0.01101 0.01274 Eigenvalues --- 0.01346 0.01641 0.01765 0.01961 0.02065 Eigenvalues --- 0.02100 0.02118 0.02208 0.02647 0.02706 Eigenvalues --- 0.02726 0.02845 0.03728 0.04029 0.04853 Eigenvalues --- 0.05318 0.08745 0.09834 0.10974 0.11189 Eigenvalues --- 0.11666 0.12427 0.12622 0.15174 0.15784 Eigenvalues --- 0.18567 0.18593 0.19391 0.23844 0.29414 Eigenvalues --- 0.30690 0.32244 0.32523 0.35177 0.35460 Eigenvalues --- 0.35480 0.35635 0.36287 0.36976 0.37006 Eigenvalues --- 0.45926 0.47803 0.54223 0.54603 0.76251 Eigenvalues --- 0.78708 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 0.54246 0.51155 -0.29408 0.27714 -0.24716 D22 R20 R19 A29 D10 1 0.24591 0.15673 0.14164 -0.10568 -0.08950 RFO step: Lambda0=9.712444354D-08 Lambda=-2.07114954D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218742 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75602 -0.00001 0.00000 0.00004 0.00004 2.75606 R2 2.69754 0.00002 0.00000 0.00017 0.00017 2.69771 R3 2.65818 -0.00003 0.00000 -0.00030 -0.00030 2.65788 R4 2.72198 0.00003 0.00000 0.00016 0.00016 2.72214 R5 2.61728 -0.00011 0.00000 -0.00047 -0.00047 2.61680 R6 2.57986 0.00001 0.00000 -0.00007 -0.00007 2.57979 R7 2.05343 0.00000 0.00000 0.00000 0.00000 2.05342 R8 2.69682 0.00001 0.00000 0.00012 0.00012 2.69694 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58950 0.00003 0.00000 -0.00005 -0.00005 2.58945 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.05224 -0.00006 0.00000 -0.00022 -0.00022 2.05203 R14 4.36430 -0.00006 0.00000 0.00066 0.00066 4.36496 R15 2.05605 0.00001 0.00000 0.00002 0.00002 2.05607 R16 2.04473 0.00003 0.00000 -0.00009 -0.00009 2.04464 R17 5.24668 -0.00006 0.00000 0.00012 0.00012 5.24681 R18 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05321 R19 4.74329 0.00000 0.00000 -0.00044 -0.00044 4.74285 R20 5.00041 -0.00005 0.00000 -0.00071 -0.00071 4.99970 R21 2.79024 0.00006 0.00000 -0.00003 -0.00003 2.79022 R22 2.78593 0.00009 0.00000 0.00001 0.00001 2.78594 A1 2.06177 -0.00001 0.00000 -0.00004 -0.00004 2.06173 A2 2.09218 0.00005 0.00000 0.00012 0.00012 2.09230 A3 2.11360 -0.00003 0.00000 -0.00019 -0.00019 2.11341 A4 2.06360 0.00001 0.00000 0.00000 0.00000 2.06360 A5 2.11151 0.00001 0.00000 0.00014 0.00014 2.11165 A6 2.09988 -0.00002 0.00000 -0.00009 -0.00009 2.09979 A7 2.11661 0.00000 0.00000 0.00002 0.00002 2.11663 A8 2.06093 0.00000 0.00000 -0.00006 -0.00006 2.06087 A9 2.10544 0.00000 0.00000 0.00004 0.00004 2.10548 A10 2.09810 -0.00001 0.00000 0.00001 0.00001 2.09811 A11 2.09947 0.00001 0.00000 0.00002 0.00002 2.09950 A12 2.08549 0.00000 0.00000 -0.00003 -0.00003 2.08547 A13 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A14 2.08336 0.00000 0.00000 -0.00003 -0.00003 2.08333 A15 2.09363 0.00000 0.00000 0.00003 0.00003 2.09365 A16 2.11803 0.00001 0.00000 0.00004 0.00004 2.11807 A17 2.06382 0.00000 0.00000 -0.00004 -0.00004 2.06378 A18 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A19 2.11041 -0.00001 0.00000 0.00051 0.00051 2.11092 A20 1.72411 -0.00008 0.00000 -0.00101 -0.00101 1.72311 A21 2.06949 0.00001 0.00000 -0.00017 -0.00017 2.06933 A22 1.98861 0.00001 0.00000 0.00008 0.00008 1.98869 A23 1.90768 0.00003 0.00000 0.00081 0.00081 1.90849 A24 2.15300 0.00000 0.00000 0.00027 0.00027 2.15326 A25 1.54258 -0.00004 0.00000 -0.00121 -0.00121 1.54138 A26 2.09179 0.00001 0.00000 0.00003 0.00003 2.09182 A27 2.01416 0.00001 0.00000 0.00032 0.00032 2.01448 A28 2.13928 0.00000 0.00000 -0.00069 -0.00069 2.13859 A29 1.18781 0.00003 0.00000 -0.00002 -0.00002 1.18779 A30 1.12977 0.00002 0.00000 -0.00016 -0.00016 1.12961 A31 1.86738 0.00001 0.00000 0.00047 0.00047 1.86784 A32 1.91519 0.00005 0.00000 0.00124 0.00124 1.91643 A33 1.08747 0.00003 0.00000 -0.00008 -0.00008 1.08740 A34 2.10917 0.00003 0.00000 0.00302 0.00302 2.11220 A35 2.06513 -0.00004 0.00000 -0.00388 -0.00388 2.06125 A36 0.85927 0.00002 0.00000 -0.00018 -0.00018 0.85909 A37 1.54529 0.00002 0.00000 0.00143 0.00143 1.54671 A38 2.36006 0.00004 0.00000 0.00146 0.00146 2.36152 A39 1.73160 0.00002 0.00000 0.00300 0.00300 1.73460 A40 2.46376 -0.00002 0.00000 -0.00385 -0.00385 2.45991 A41 2.06358 -0.00002 0.00000 0.00023 0.00022 2.06381 D1 0.02774 0.00000 0.00000 -0.00059 -0.00059 0.02715 D2 -2.97703 -0.00001 0.00000 -0.00100 -0.00100 -2.97803 D3 2.98234 0.00000 0.00000 -0.00123 -0.00123 2.98111 D4 -0.02242 -0.00001 0.00000 -0.00164 -0.00164 -0.02407 D5 -0.06465 0.00001 0.00000 0.00066 0.00066 -0.06400 D6 3.10463 0.00001 0.00000 0.00057 0.00057 3.10520 D7 -3.01686 0.00000 0.00000 0.00127 0.00127 -3.01559 D8 0.15243 0.00000 0.00000 0.00118 0.00118 0.15361 D9 0.71096 -0.00001 0.00000 -0.00099 -0.00099 0.70997 D10 -0.90236 -0.00001 0.00000 0.00013 0.00013 -0.90223 D11 -2.95680 0.00000 0.00000 -0.00009 -0.00009 -2.95689 D12 -2.62329 -0.00001 0.00000 -0.00163 -0.00163 -2.62492 D13 2.04659 -0.00001 0.00000 -0.00052 -0.00052 2.04607 D14 -0.00786 0.00001 0.00000 -0.00074 -0.00074 -0.00859 D15 0.02585 0.00000 0.00000 0.00013 0.00013 0.02598 D16 -3.13710 -0.00001 0.00000 -0.00002 -0.00002 -3.13713 D17 3.03156 0.00001 0.00000 0.00056 0.00056 3.03212 D18 -0.13139 0.00001 0.00000 0.00041 0.00041 -0.13098 D19 -0.44192 0.00006 0.00000 0.00336 0.00336 -0.43856 D20 0.72516 0.00003 0.00000 0.00190 0.00190 0.72706 D21 2.94543 0.00000 0.00000 0.00023 0.00023 2.94565 D22 2.83933 0.00005 0.00000 0.00293 0.00293 2.84226 D23 -2.27677 0.00001 0.00000 0.00147 0.00147 -2.27530 D24 -0.05651 -0.00002 0.00000 -0.00021 -0.00021 -0.05671 D25 -0.04431 0.00000 0.00000 0.00029 0.00029 -0.04402 D26 3.11398 0.00000 0.00000 0.00009 0.00009 3.11407 D27 3.11919 0.00001 0.00000 0.00044 0.00044 3.11963 D28 -0.00571 0.00000 0.00000 0.00025 0.00025 -0.00546 D29 0.00749 0.00000 0.00000 -0.00024 -0.00024 0.00726 D30 -3.12448 0.00000 0.00000 -0.00030 -0.00030 -3.12479 D31 3.13252 0.00001 0.00000 -0.00004 -0.00004 3.13248 D32 0.00055 0.00000 0.00000 -0.00011 -0.00011 0.00044 D33 0.04820 -0.00001 0.00000 -0.00025 -0.00025 0.04796 D34 -3.12167 -0.00001 0.00000 -0.00016 -0.00016 -3.12183 D35 -3.10306 0.00000 0.00000 -0.00018 -0.00018 -3.10324 D36 0.01026 0.00000 0.00000 -0.00010 -0.00010 0.01016 D37 0.86388 -0.00001 0.00000 0.00053 0.00053 0.86441 D38 1.29526 -0.00001 0.00000 0.00051 0.00051 1.29576 D39 2.90695 0.00002 0.00000 0.00367 0.00367 2.91062 D40 -1.11723 0.00004 0.00000 0.00515 0.00515 -1.11208 D41 3.03742 -0.00003 0.00000 0.00015 0.00015 3.03757 D42 -2.81439 -0.00002 0.00000 0.00013 0.00013 -2.81426 D43 -1.20270 0.00000 0.00000 0.00329 0.00329 -1.19941 D44 1.05630 0.00002 0.00000 0.00477 0.00477 1.06107 D45 -0.86011 -0.00004 0.00000 -0.00128 -0.00128 -0.86139 D46 -1.34120 -0.00002 0.00000 -0.00126 -0.00126 -1.34246 D47 -2.55763 -0.00005 0.00000 -0.00083 -0.00083 -2.55846 D48 0.90833 0.00005 0.00000 0.00135 0.00135 0.90968 D49 -3.04088 -0.00001 0.00000 -0.00012 -0.00012 -3.04100 D50 2.76121 0.00001 0.00000 -0.00010 -0.00010 2.76111 D51 1.54479 -0.00002 0.00000 0.00033 0.00033 1.54511 D52 -1.27244 0.00008 0.00000 0.00251 0.00251 -1.26993 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012348 0.001800 NO RMS Displacement 0.002188 0.001200 NO Predicted change in Energy=-9.870017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658160 -0.654938 -0.619021 2 6 0 0.727921 0.801047 -0.667019 3 6 0 1.894539 1.445805 -0.120835 4 6 0 2.925968 0.720122 0.401863 5 6 0 2.842811 -0.703188 0.465594 6 6 0 1.735263 -1.360385 -0.002471 7 6 0 -0.538067 -1.310778 -0.961249 8 6 0 -0.360945 1.553996 -1.073196 9 1 0 1.941953 2.530884 -0.154099 10 1 0 3.809249 1.221816 0.786284 11 1 0 3.664923 -1.265997 0.898629 12 1 0 1.669165 -2.442658 0.065129 13 1 0 -1.138366 -0.974939 -1.801487 14 1 0 -1.137879 1.174258 -1.723463 15 16 0 -1.983240 -0.142049 0.410211 16 8 0 -3.354512 -0.463577 -0.032888 17 8 0 -1.632787 -0.378823 1.822496 18 1 0 -0.356967 2.631145 -0.930924 19 1 0 -0.625587 -2.375199 -0.753513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458445 0.000000 3 C 2.487960 1.440496 0.000000 4 C 2.841822 2.445500 1.365165 0.000000 5 C 2.439553 2.831660 2.421010 1.427161 0.000000 6 C 1.427564 2.475510 2.813198 2.431003 1.370276 7 C 1.406487 2.479738 3.771289 4.240539 3.719595 8 C 2.474721 1.384753 2.450695 3.697965 4.210322 9 H 3.466084 2.174695 1.086623 2.134534 3.413910 10 H 3.927652 3.432742 2.130528 1.086122 2.177725 11 H 3.423050 3.917895 3.395207 2.176579 1.086342 12 H 2.164748 3.455952 3.899425 3.419959 2.136252 13 H 2.174427 2.814990 4.228842 4.924104 4.589475 14 H 2.791327 2.176366 3.440598 4.608482 4.915554 15 S 2.880862 3.065982 4.223796 4.984349 4.858880 16 O 4.059767 4.320609 5.586234 6.405825 6.221955 17 O 3.359417 3.628046 4.421292 4.899809 4.688003 18 H 3.453420 2.143802 2.670310 4.025667 4.827693 19 H 2.150672 3.453694 4.620756 4.850717 4.038766 6 7 8 9 10 6 C 0.000000 7 C 2.467741 0.000000 8 C 3.746220 2.872427 0.000000 9 H 3.899703 4.643313 2.665031 0.000000 10 H 3.404602 5.326074 4.578049 2.466733 0.000000 11 H 2.131778 4.596333 5.296042 4.300367 2.494527 12 H 1.086394 2.684488 4.624973 4.985839 4.304462 13 H 3.412150 1.085885 2.744139 4.949045 6.000099 14 H 4.200140 2.667611 1.081977 3.713314 5.547537 15 S 3.934706 2.309838 2.776491 4.782274 5.962758 16 O 5.168269 3.084147 3.756899 6.085559 7.404800 17 O 3.954457 3.133079 3.706535 5.015185 5.766414 18 H 4.601279 3.946198 1.086512 2.428692 4.721479 19 H 2.677223 1.088028 3.951051 5.569668 5.914157 11 12 13 14 15 11 H 0.000000 12 H 2.462174 0.000000 13 H 5.517873 3.677048 0.000000 14 H 5.991420 4.915347 2.150612 0.000000 15 S 5.779580 4.330351 2.509806 2.645725 0.000000 16 O 7.126294 5.400343 2.881100 3.233266 1.476518 17 O 5.450351 4.272076 3.705814 3.902668 1.474255 18 H 5.891568 5.553450 3.791082 1.833156 3.483390 19 H 4.729521 2.437337 1.822614 3.715089 2.860845 16 17 18 19 16 O 0.000000 17 O 2.532582 0.000000 18 H 4.401028 4.274219 0.000000 19 H 3.408905 3.411127 5.016683 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669681 -0.457976 -0.777123 2 6 0 0.891762 0.933305 -0.400189 3 6 0 2.095528 1.260373 0.320229 4 6 0 3.023979 0.305341 0.619508 5 6 0 2.791325 -1.057885 0.266982 6 6 0 1.641774 -1.425782 -0.381741 7 6 0 -0.573011 -0.850884 -1.305845 8 6 0 -0.095717 1.887185 -0.580581 9 1 0 2.256385 2.297018 0.603498 10 1 0 3.937978 0.574206 1.141023 11 1 0 3.532300 -1.808972 0.525757 12 1 0 1.461233 -2.467547 -0.631508 13 1 0 -1.100382 -0.223393 -2.018082 14 1 0 -0.880513 1.798906 -1.320159 15 16 0 -1.944322 0.027521 0.332222 16 8 0 -3.322216 0.001081 -0.197697 17 8 0 -1.678410 -0.642300 1.618325 18 1 0 0.013964 2.870687 -0.132027 19 1 0 -0.778730 -1.913538 -1.416525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9622416 0.6432812 0.5965603 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.0261543194 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001121 -0.000171 -0.000100 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.191096972 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0067 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 -0.000001680 0.000055124 0.000044942 2 6 0.000032607 -0.000029767 0.000023728 3 6 0.000008474 -0.000004760 -0.000015228 4 6 0.000008969 -0.000000695 0.000003344 5 6 0.000006908 0.000006831 -0.000002374 6 6 0.000000285 -0.000003187 -0.000019352 7 6 -0.000012206 -0.000096620 -0.000034307 8 6 -0.000065101 0.000022246 0.000033579 9 1 0.000000064 0.000001600 0.000002280 10 1 0.000000601 -0.000001278 0.000002040 11 1 -0.000000286 -0.000000112 0.000002632 12 1 -0.000002581 -0.000001373 0.000003703 13 1 0.000000816 0.000009076 -0.000011567 14 1 -0.000004711 -0.000014253 -0.000015190 15 16 0.000127418 0.000132673 -0.000142763 16 8 -0.000075887 -0.000047123 0.000046698 17 8 -0.000031940 -0.000031726 0.000066085 18 1 0.000010977 0.000002789 0.000008649 19 1 -0.000002727 0.000000555 0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142763 RMS 0.000041190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066683 RMS 0.000016302 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01281 0.00216 0.00488 0.01083 0.01337 Eigenvalues --- 0.01408 0.01680 0.01769 0.01940 0.02065 Eigenvalues --- 0.02084 0.02125 0.02215 0.02642 0.02708 Eigenvalues --- 0.02725 0.02813 0.03706 0.04017 0.04960 Eigenvalues --- 0.05327 0.08759 0.09833 0.10915 0.11147 Eigenvalues --- 0.11666 0.12427 0.12622 0.15170 0.15746 Eigenvalues --- 0.18566 0.18593 0.19391 0.23848 0.29412 Eigenvalues --- 0.30688 0.32242 0.32518 0.35176 0.35460 Eigenvalues --- 0.35480 0.35635 0.36287 0.36976 0.37005 Eigenvalues --- 0.45920 0.47788 0.54223 0.54597 0.76047 Eigenvalues --- 0.78707 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 0.53252 0.52911 -0.29724 0.26687 -0.24746 D22 R19 R20 A29 D10 1 0.23829 0.14559 0.14238 -0.10714 -0.08697 RFO step: Lambda0=5.141660835D-08 Lambda=-4.84749924D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103117 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75606 0.00000 0.00000 0.00007 0.00007 2.75613 R2 2.69771 0.00000 0.00000 0.00012 0.00012 2.69783 R3 2.65788 0.00005 0.00000 -0.00023 -0.00023 2.65765 R4 2.72214 0.00001 0.00000 -0.00002 -0.00002 2.72212 R5 2.61680 0.00005 0.00000 0.00009 0.00009 2.61689 R6 2.57979 0.00000 0.00000 -0.00002 -0.00002 2.57976 R7 2.05342 0.00000 0.00000 0.00001 0.00001 2.05343 R8 2.69694 -0.00001 0.00000 0.00002 0.00002 2.69696 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58945 0.00001 0.00000 -0.00007 -0.00007 2.58938 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.05203 0.00001 0.00000 -0.00001 -0.00001 2.05201 R14 4.36496 0.00001 0.00000 0.00387 0.00387 4.36883 R15 2.05607 0.00000 0.00000 -0.00004 -0.00004 2.05604 R16 2.04464 0.00002 0.00000 0.00004 0.00004 2.04468 R17 5.24681 -0.00004 0.00000 -0.00125 -0.00125 5.24555 R18 2.05321 0.00000 0.00000 0.00001 0.00001 2.05322 R19 4.74285 0.00001 0.00000 0.00163 0.00163 4.74448 R20 4.99970 -0.00001 0.00000 0.00057 0.00057 5.00027 R21 2.79022 0.00007 0.00000 0.00000 0.00000 2.79021 R22 2.78594 0.00006 0.00000 0.00000 0.00000 2.78594 A1 2.06173 -0.00001 0.00000 -0.00007 -0.00007 2.06166 A2 2.09230 0.00002 0.00000 0.00036 0.00036 2.09266 A3 2.11341 -0.00001 0.00000 -0.00017 -0.00017 2.11324 A4 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 A5 2.11165 0.00000 0.00000 0.00004 0.00004 2.11169 A6 2.09979 0.00000 0.00000 -0.00002 -0.00002 2.09977 A7 2.11663 0.00000 0.00000 0.00006 0.00006 2.11669 A8 2.06087 0.00000 0.00000 -0.00003 -0.00003 2.06084 A9 2.10548 0.00000 0.00000 -0.00003 -0.00003 2.10546 A10 2.09811 -0.00001 0.00000 -0.00003 -0.00003 2.09808 A11 2.09950 0.00000 0.00000 0.00001 0.00001 2.09951 A12 2.08547 0.00000 0.00000 0.00002 0.00002 2.08548 A13 2.10616 0.00000 0.00000 0.00001 0.00001 2.10618 A14 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A15 2.09365 0.00000 0.00000 -0.00001 -0.00001 2.09364 A16 2.11807 0.00001 0.00000 0.00004 0.00004 2.11811 A17 2.06378 0.00000 0.00000 -0.00003 -0.00003 2.06374 A18 2.10100 0.00000 0.00000 -0.00001 -0.00001 2.10100 A19 2.11092 -0.00001 0.00000 0.00032 0.00032 2.11124 A20 1.72311 -0.00003 0.00000 -0.00124 -0.00124 1.72187 A21 2.06933 0.00001 0.00000 0.00025 0.00025 2.06957 A22 1.98869 0.00001 0.00000 0.00024 0.00024 1.98892 A23 1.90849 0.00002 0.00000 0.00066 0.00066 1.90915 A24 2.15326 -0.00001 0.00000 -0.00016 -0.00016 2.15310 A25 1.54138 -0.00001 0.00000 0.00003 0.00003 1.54140 A26 2.09182 0.00000 0.00000 -0.00020 -0.00020 2.09162 A27 2.01448 0.00001 0.00000 0.00024 0.00024 2.01472 A28 2.13859 0.00000 0.00000 -0.00041 -0.00041 2.13818 A29 1.18779 0.00002 0.00000 0.00000 0.00000 1.18779 A30 1.12961 0.00001 0.00000 -0.00028 -0.00028 1.12933 A31 1.86784 0.00000 0.00000 0.00066 0.00066 1.86850 A32 1.91643 0.00000 0.00000 0.00029 0.00029 1.91672 A33 1.08740 0.00002 0.00000 0.00001 0.00001 1.08741 A34 2.11220 0.00004 0.00000 0.00184 0.00184 2.11403 A35 2.06125 0.00001 0.00000 -0.00160 -0.00160 2.05966 A36 0.85909 0.00001 0.00000 -0.00020 -0.00020 0.85889 A37 1.54671 0.00002 0.00000 0.00131 0.00131 1.54802 A38 2.36152 0.00000 0.00000 0.00019 0.00019 2.36171 A39 1.73460 0.00003 0.00000 0.00185 0.00185 1.73645 A40 2.45991 0.00002 0.00000 -0.00152 -0.00152 2.45839 A41 2.06381 -0.00005 0.00000 -0.00050 -0.00050 2.06330 D1 0.02715 0.00000 0.00000 -0.00019 -0.00019 0.02697 D2 -2.97803 0.00000 0.00000 -0.00032 -0.00032 -2.97835 D3 2.98111 0.00001 0.00000 0.00047 0.00047 2.98158 D4 -0.02407 0.00000 0.00000 0.00034 0.00034 -0.02373 D5 -0.06400 0.00000 0.00000 0.00016 0.00016 -0.06384 D6 3.10520 0.00000 0.00000 0.00009 0.00009 3.10529 D7 -3.01559 -0.00001 0.00000 -0.00057 -0.00057 -3.01616 D8 0.15361 -0.00001 0.00000 -0.00063 -0.00063 0.15298 D9 0.70997 -0.00001 0.00000 -0.00185 -0.00185 0.70812 D10 -0.90223 0.00001 0.00000 0.00000 0.00000 -0.90223 D11 -2.95689 0.00001 0.00000 -0.00007 -0.00007 -2.95696 D12 -2.62492 -0.00001 0.00000 -0.00116 -0.00116 -2.62608 D13 2.04607 0.00002 0.00000 0.00069 0.00069 2.04676 D14 -0.00859 0.00001 0.00000 0.00062 0.00062 -0.00797 D15 0.02598 0.00000 0.00000 0.00011 0.00011 0.02609 D16 -3.13713 0.00000 0.00000 0.00016 0.00016 -3.13697 D17 3.03212 0.00000 0.00000 0.00025 0.00025 3.03237 D18 -0.13098 0.00000 0.00000 0.00029 0.00029 -0.13069 D19 -0.43856 -0.00001 0.00000 -0.00035 -0.00035 -0.43891 D20 0.72706 0.00000 0.00000 0.00077 0.00077 0.72783 D21 2.94565 0.00000 0.00000 0.00021 0.00021 2.94586 D22 2.84226 -0.00001 0.00000 -0.00048 -0.00048 2.84178 D23 -2.27530 0.00000 0.00000 0.00063 0.00063 -2.27467 D24 -0.05671 0.00000 0.00000 0.00007 0.00007 -0.05664 D25 -0.04402 0.00000 0.00000 0.00000 0.00000 -0.04403 D26 3.11407 0.00000 0.00000 0.00004 0.00004 3.11411 D27 3.11963 0.00000 0.00000 -0.00005 -0.00005 3.11958 D28 -0.00546 0.00000 0.00000 -0.00001 -0.00001 -0.00547 D29 0.00726 0.00000 0.00000 -0.00003 -0.00003 0.00722 D30 -3.12479 0.00000 0.00000 0.00001 0.00001 -3.12478 D31 3.13248 0.00000 0.00000 -0.00007 -0.00007 3.13241 D32 0.00044 0.00000 0.00000 -0.00003 -0.00003 0.00041 D33 0.04796 0.00000 0.00000 -0.00004 -0.00004 0.04791 D34 -3.12183 0.00000 0.00000 0.00002 0.00002 -3.12181 D35 -3.10324 0.00000 0.00000 -0.00009 -0.00009 -3.10333 D36 0.01016 0.00000 0.00000 -0.00003 -0.00003 0.01013 D37 0.86441 -0.00001 0.00000 0.00017 0.00017 0.86458 D38 1.29576 0.00000 0.00000 0.00024 0.00024 1.29600 D39 2.91062 0.00004 0.00000 0.00197 0.00197 2.91259 D40 -1.11208 -0.00003 0.00000 0.00201 0.00201 -1.11008 D41 3.03757 0.00000 0.00000 0.00008 0.00008 3.03765 D42 -2.81426 0.00000 0.00000 0.00014 0.00014 -2.81412 D43 -1.19941 0.00004 0.00000 0.00188 0.00188 -1.19753 D44 1.06107 -0.00002 0.00000 0.00191 0.00191 1.06299 D45 -0.86139 -0.00001 0.00000 -0.00031 -0.00031 -0.86169 D46 -1.34246 0.00000 0.00000 -0.00009 -0.00009 -1.34255 D47 -2.55846 -0.00001 0.00000 -0.00050 -0.00050 -2.55896 D48 0.90968 0.00001 0.00000 0.00052 0.00052 0.91020 D49 -3.04100 0.00000 0.00000 0.00009 0.00009 -3.04091 D50 2.76111 0.00001 0.00000 0.00030 0.00030 2.76142 D51 1.54511 -0.00001 0.00000 -0.00011 -0.00011 1.54501 D52 -1.26993 0.00001 0.00000 0.00091 0.00091 -1.26902 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006364 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-2.166611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658138 -0.655218 -0.619328 2 6 0 0.727694 0.800825 -0.666976 3 6 0 1.894056 1.445625 -0.120328 4 6 0 2.925536 0.720044 0.402380 5 6 0 2.842669 -0.703312 0.465658 6 6 0 1.735386 -1.360596 -0.002801 7 6 0 -0.537403 -1.311576 -0.962461 8 6 0 -0.361134 1.553763 -1.073434 9 1 0 1.941219 2.530729 -0.153208 10 1 0 3.808600 1.221827 0.787181 11 1 0 3.664801 -1.266078 0.898713 12 1 0 1.669516 -2.442905 0.064477 13 1 0 -1.138367 -0.975166 -1.801987 14 1 0 -1.137528 1.174025 -1.724377 15 16 0 -1.983263 -0.141116 0.410244 16 8 0 -3.355127 -0.463713 -0.030234 17 8 0 -1.631371 -0.375456 1.822577 18 1 0 -0.357066 2.630895 -0.930997 19 1 0 -0.624755 -2.376056 -0.755058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458482 0.000000 3 C 2.487978 1.440483 0.000000 4 C 2.841888 2.445518 1.365153 0.000000 5 C 2.439607 2.831679 2.420986 1.427170 0.000000 6 C 1.427630 2.475543 2.813159 2.430987 1.370238 7 C 1.406366 2.479923 3.771384 4.240545 3.719462 8 C 2.474818 1.384799 2.450711 3.698015 4.210409 9 H 3.466096 2.174665 1.086626 2.134511 3.413887 10 H 3.927719 3.432754 2.130525 1.086121 2.177742 11 H 3.423101 3.917916 3.395190 2.176589 1.086344 12 H 2.164786 3.455985 3.899388 3.419943 2.136215 13 H 2.174507 2.815062 4.228923 4.924255 4.589637 14 H 2.791357 2.176333 3.440529 4.608436 4.915548 15 S 2.881200 3.065443 4.222896 4.983770 4.858884 16 O 4.060788 4.321334 5.586377 6.405870 6.222218 17 O 3.359020 3.625837 4.418127 4.897191 4.686764 18 H 3.453449 2.143727 2.670131 4.025509 4.827617 19 H 2.150702 3.453903 4.620880 4.850780 4.038719 6 7 8 9 10 6 C 0.000000 7 C 2.467573 0.000000 8 C 3.746350 2.872900 0.000000 9 H 3.899667 4.643465 2.664978 0.000000 10 H 3.404585 5.326079 4.578072 2.466711 0.000000 11 H 2.131737 4.596146 5.296132 4.300350 2.494552 12 H 1.086396 2.684213 4.625120 4.985804 4.304444 13 H 3.412342 1.085879 2.744150 4.949103 6.000254 14 H 4.200209 2.668122 1.081996 3.713207 5.547467 15 S 3.935236 2.311884 2.775828 4.780982 5.961993 16 O 5.168992 3.086663 3.757988 6.085482 7.404606 17 O 3.954435 3.135207 3.704358 5.011291 5.763388 18 H 4.601294 3.946719 1.086516 2.428396 4.721269 19 H 2.677183 1.088009 3.951498 5.569828 5.914211 11 12 13 14 15 11 H 0.000000 12 H 2.462119 0.000000 13 H 5.518046 3.677248 0.000000 14 H 5.991416 4.915453 2.150591 0.000000 15 S 5.779685 4.331348 2.510668 2.646029 0.000000 16 O 7.126438 5.401223 2.883525 3.235745 1.476517 17 O 5.449419 4.273303 3.706773 3.902005 1.474254 18 H 5.891490 5.553508 3.791138 1.833315 3.482454 19 H 4.729407 2.437168 1.822732 3.715587 2.863290 16 17 18 19 16 O 0.000000 17 O 2.532199 0.000000 18 H 4.401856 4.271319 0.000000 19 H 3.411357 3.414656 5.017187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669877 -0.459368 -0.776924 2 6 0 0.891255 0.932534 -0.401733 3 6 0 2.094525 1.261008 0.318850 4 6 0 3.023274 0.306807 0.619796 5 6 0 2.791400 -1.056975 0.268872 6 6 0 1.642347 -1.426215 -0.379889 7 6 0 -0.571935 -0.853775 -1.306273 8 6 0 -0.096434 1.885900 -0.584032 9 1 0 2.254753 2.298077 0.600932 10 1 0 3.936877 0.576750 1.141446 11 1 0 3.532582 -1.807406 0.528960 12 1 0 1.462405 -2.468383 -0.628409 13 1 0 -1.100003 -0.227124 -2.018723 14 1 0 -0.880509 1.796383 -1.324254 15 16 0 -1.944360 0.028086 0.331890 16 8 0 -3.322958 -0.001286 -0.196037 17 8 0 -1.676793 -0.637538 1.619826 18 1 0 0.012948 2.870049 -0.136812 19 1 0 -0.777136 -1.916640 -1.415696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9617643 0.6432641 0.5966883 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.0070959009 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000895 -0.000012 -0.000117 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.191097192 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0067 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 -0.000013784 0.000005414 -0.000011719 2 6 -0.000044455 0.000006740 -0.000011782 3 6 0.000022848 0.000009253 0.000010069 4 6 -0.000005910 0.000019824 -0.000000663 5 6 -0.000002497 -0.000022009 0.000001192 6 6 0.000017273 -0.000010005 0.000009555 7 6 0.000017144 -0.000029286 -0.000019308 8 6 0.000030266 -0.000007075 0.000013290 9 1 0.000000513 0.000000083 -0.000001193 10 1 0.000001698 -0.000000904 -0.000000938 11 1 0.000000591 0.000000190 0.000000247 12 1 -0.000000926 -0.000000688 0.000000003 13 1 0.000004739 0.000005458 -0.000002144 14 1 -0.000006893 0.000004041 0.000002087 15 16 0.000032117 0.000036006 -0.000025533 16 8 -0.000047572 -0.000007253 -0.000007804 17 8 0.000006902 -0.000011399 0.000039304 18 1 -0.000010032 -0.000000350 -0.000002175 19 1 -0.000002023 0.000001960 0.000007513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047572 RMS 0.000016051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048064 RMS 0.000007812 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01279 0.00234 0.00424 0.01119 0.01343 Eigenvalues --- 0.01417 0.01703 0.01768 0.01926 0.02054 Eigenvalues --- 0.02085 0.02126 0.02218 0.02645 0.02707 Eigenvalues --- 0.02725 0.02801 0.03720 0.04019 0.04923 Eigenvalues --- 0.05328 0.08777 0.09841 0.10824 0.11139 Eigenvalues --- 0.11667 0.12427 0.12622 0.15170 0.15714 Eigenvalues --- 0.18565 0.18594 0.19391 0.23855 0.29420 Eigenvalues --- 0.30689 0.32243 0.32517 0.35177 0.35460 Eigenvalues --- 0.35480 0.35635 0.36288 0.36976 0.37005 Eigenvalues --- 0.45917 0.47774 0.54223 0.54594 0.75919 Eigenvalues --- 0.78706 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.52919 0.52813 -0.29697 0.26465 -0.24595 D22 R19 R20 A29 D10 1 0.23244 0.16315 0.15848 -0.10452 -0.09118 RFO step: Lambda0=1.614180673D-08 Lambda=-1.25198221D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092835 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75613 0.00001 0.00000 -0.00003 -0.00003 2.75610 R2 2.69783 0.00002 0.00000 0.00013 0.00013 2.69796 R3 2.65765 0.00000 0.00000 -0.00014 -0.00014 2.65751 R4 2.72212 0.00002 0.00000 -0.00001 -0.00001 2.72211 R5 2.61689 -0.00002 0.00000 0.00010 0.00010 2.61700 R6 2.57976 0.00000 0.00000 0.00001 0.00001 2.57978 R7 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.69696 0.00002 0.00000 0.00003 0.00003 2.69699 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58938 0.00000 0.00000 -0.00004 -0.00004 2.58933 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05299 0.00000 0.00000 0.00000 0.00000 2.05300 R13 2.05201 0.00000 0.00000 -0.00002 -0.00002 2.05199 R14 4.36883 0.00001 0.00000 0.00274 0.00274 4.37157 R15 2.05604 0.00000 0.00000 -0.00002 -0.00002 2.05601 R16 2.04468 0.00000 0.00000 0.00004 0.00004 2.04471 R17 5.24555 -0.00001 0.00000 -0.00331 -0.00331 5.24224 R18 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R19 4.74448 0.00001 0.00000 0.00093 0.00093 4.74540 R20 5.00027 0.00000 0.00000 -0.00138 -0.00138 4.99889 R21 2.79021 0.00005 0.00000 0.00000 0.00000 2.79021 R22 2.78594 0.00004 0.00000 -0.00001 -0.00001 2.78593 A1 2.06166 0.00000 0.00000 0.00001 0.00001 2.06167 A2 2.09266 0.00000 0.00000 0.00008 0.00008 2.09274 A3 2.11324 0.00000 0.00000 -0.00007 -0.00007 2.11317 A4 2.06360 -0.00001 0.00000 -0.00002 -0.00002 2.06357 A5 2.11169 0.00001 0.00000 0.00000 0.00000 2.11168 A6 2.09977 0.00000 0.00000 0.00001 0.00001 2.09978 A7 2.11669 0.00000 0.00000 0.00002 0.00002 2.11671 A8 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06083 A9 2.10546 0.00000 0.00000 -0.00001 -0.00001 2.10544 A10 2.09808 0.00000 0.00000 0.00002 0.00002 2.09810 A11 2.09951 0.00000 0.00000 -0.00001 -0.00001 2.09949 A12 2.08548 0.00000 0.00000 -0.00001 -0.00001 2.08547 A13 2.10618 0.00000 0.00000 -0.00004 -0.00004 2.10614 A14 2.08333 0.00000 0.00000 0.00001 0.00001 2.08334 A15 2.09364 0.00000 0.00000 0.00003 0.00003 2.09367 A16 2.11811 0.00000 0.00000 0.00001 0.00001 2.11812 A17 2.06374 0.00000 0.00000 -0.00003 -0.00003 2.06372 A18 2.10100 0.00000 0.00000 0.00002 0.00002 2.10101 A19 2.11124 -0.00001 0.00000 0.00009 0.00009 2.11133 A20 1.72187 -0.00001 0.00000 -0.00069 -0.00069 1.72117 A21 2.06957 0.00000 0.00000 0.00014 0.00014 2.06972 A22 1.98892 0.00001 0.00000 0.00024 0.00024 1.98916 A23 1.90915 0.00000 0.00000 0.00057 0.00057 1.90972 A24 2.15310 0.00000 0.00000 -0.00004 -0.00004 2.15306 A25 1.54140 0.00000 0.00000 0.00057 0.00057 1.54198 A26 2.09162 0.00000 0.00000 -0.00003 -0.00003 2.09159 A27 2.01472 -0.00001 0.00000 -0.00009 -0.00009 2.01463 A28 2.13818 0.00000 0.00000 -0.00081 -0.00081 2.13737 A29 1.18779 0.00000 0.00000 0.00028 0.00028 1.18808 A30 1.12933 0.00001 0.00000 0.00011 0.00011 1.12944 A31 1.86850 0.00000 0.00000 0.00072 0.00072 1.86922 A32 1.91672 0.00000 0.00000 0.00063 0.00063 1.91735 A33 1.08741 0.00000 0.00000 0.00031 0.00031 1.08772 A34 2.11403 0.00000 0.00000 -0.00096 -0.00096 2.11307 A35 2.05966 0.00000 0.00000 0.00035 0.00035 2.06001 A36 0.85889 0.00000 0.00000 0.00012 0.00012 0.85901 A37 1.54802 0.00001 0.00000 0.00037 0.00037 1.54839 A38 2.36171 0.00000 0.00000 0.00050 0.00050 2.36220 A39 1.73645 0.00000 0.00000 -0.00098 -0.00098 1.73548 A40 2.45839 0.00000 0.00000 0.00060 0.00060 2.45899 A41 2.06330 0.00000 0.00000 -0.00001 -0.00001 2.06329 D1 0.02697 0.00000 0.00000 -0.00005 -0.00005 0.02692 D2 -2.97835 0.00000 0.00000 0.00012 0.00012 -2.97822 D3 2.98158 0.00000 0.00000 0.00007 0.00007 2.98165 D4 -0.02373 0.00000 0.00000 0.00024 0.00024 -0.02349 D5 -0.06384 0.00000 0.00000 0.00000 0.00000 -0.06384 D6 3.10529 0.00000 0.00000 0.00001 0.00001 3.10530 D7 -3.01616 0.00000 0.00000 -0.00013 -0.00013 -3.01628 D8 0.15298 0.00000 0.00000 -0.00012 -0.00012 0.15286 D9 0.70812 -0.00001 0.00000 -0.00061 -0.00061 0.70750 D10 -0.90223 0.00000 0.00000 0.00075 0.00075 -0.90148 D11 -2.95696 0.00001 0.00000 0.00047 0.00047 -2.95649 D12 -2.62608 -0.00001 0.00000 -0.00049 -0.00049 -2.62657 D13 2.04676 0.00000 0.00000 0.00088 0.00088 2.04763 D14 -0.00797 0.00001 0.00000 0.00059 0.00059 -0.00738 D15 0.02609 0.00000 0.00000 0.00007 0.00007 0.02616 D16 -3.13697 0.00000 0.00000 0.00002 0.00002 -3.13695 D17 3.03237 0.00000 0.00000 -0.00010 -0.00010 3.03227 D18 -0.13069 0.00000 0.00000 -0.00015 -0.00015 -0.13084 D19 -0.43891 0.00000 0.00000 -0.00102 -0.00102 -0.43993 D20 0.72783 0.00000 0.00000 0.00042 0.00042 0.72825 D21 2.94586 0.00000 0.00000 -0.00018 -0.00018 2.94568 D22 2.84178 0.00000 0.00000 -0.00085 -0.00085 2.84093 D23 -2.27467 0.00000 0.00000 0.00059 0.00059 -2.27407 D24 -0.05664 0.00000 0.00000 -0.00001 -0.00001 -0.05665 D25 -0.04403 0.00000 0.00000 -0.00005 -0.00005 -0.04408 D26 3.11411 0.00000 0.00000 -0.00009 -0.00009 3.11402 D27 3.11958 0.00000 0.00000 0.00000 0.00000 3.11958 D28 -0.00547 0.00000 0.00000 -0.00003 -0.00003 -0.00551 D29 0.00722 0.00000 0.00000 0.00000 0.00000 0.00723 D30 -3.12478 0.00000 0.00000 0.00002 0.00002 -3.12475 D31 3.13241 0.00000 0.00000 0.00004 0.00004 3.13245 D32 0.00041 0.00000 0.00000 0.00006 0.00006 0.00047 D33 0.04791 0.00000 0.00000 0.00002 0.00002 0.04793 D34 -3.12181 0.00000 0.00000 0.00001 0.00001 -3.12180 D35 -3.10333 0.00000 0.00000 0.00000 0.00000 -3.10333 D36 0.01013 0.00000 0.00000 -0.00001 -0.00001 0.01013 D37 0.86458 0.00000 0.00000 -0.00016 -0.00016 0.86441 D38 1.29600 0.00000 0.00000 0.00003 0.00003 1.29603 D39 2.91259 0.00000 0.00000 -0.00138 -0.00138 2.91121 D40 -1.11008 0.00000 0.00000 -0.00043 -0.00043 -1.11051 D41 3.03765 0.00000 0.00000 -0.00013 -0.00013 3.03752 D42 -2.81412 0.00000 0.00000 0.00007 0.00007 -2.81405 D43 -1.19753 0.00000 0.00000 -0.00134 -0.00134 -1.19887 D44 1.06299 0.00000 0.00000 -0.00040 -0.00040 1.06259 D45 -0.86169 0.00000 0.00000 0.00016 0.00016 -0.86153 D46 -1.34255 0.00000 0.00000 0.00035 0.00035 -1.34220 D47 -2.55896 0.00000 0.00000 -0.00119 -0.00119 -2.56015 D48 0.91020 0.00000 0.00000 0.00092 0.00092 0.91112 D49 -3.04091 0.00000 0.00000 0.00010 0.00010 -3.04081 D50 2.76142 0.00000 0.00000 0.00029 0.00029 2.76171 D51 1.54501 -0.00001 0.00000 -0.00125 -0.00125 1.54376 D52 -1.26902 0.00000 0.00000 0.00086 0.00086 -1.26816 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006121 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-5.453205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658435 -0.655683 -0.619510 2 6 0 0.727485 0.800377 -0.666812 3 6 0 1.893633 1.445418 -0.120006 4 6 0 2.925404 0.720062 0.402460 5 6 0 2.843070 -0.703355 0.465391 6 6 0 1.736004 -1.360880 -0.003174 7 6 0 -0.536742 -1.312448 -0.962835 8 6 0 -0.361714 1.553070 -1.072915 9 1 0 1.940427 2.530547 -0.152603 10 1 0 3.808323 1.222069 0.787305 11 1 0 3.665423 -1.265928 0.898274 12 1 0 1.670482 -2.443229 0.063825 13 1 0 -1.138150 -0.975852 -1.801951 14 1 0 -1.137607 1.173470 -1.724568 15 16 0 -1.983132 -0.140136 0.410175 16 8 0 -3.355448 -0.460474 -0.030544 17 8 0 -1.632300 -0.373730 1.822891 18 1 0 -0.358032 2.630148 -0.930045 19 1 0 -0.623958 -2.376903 -0.755317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458464 0.000000 3 C 2.487940 1.440478 0.000000 4 C 2.841874 2.445535 1.365160 0.000000 5 C 2.439654 2.831747 2.421021 1.427184 0.000000 6 C 1.427699 2.475592 2.813148 2.430953 1.370215 7 C 1.406293 2.479905 3.771328 4.240470 3.719403 8 C 2.474848 1.384855 2.450759 3.698078 4.210520 9 H 3.466060 2.174656 1.086626 2.134509 3.413912 10 H 3.927706 3.432760 2.130524 1.086122 2.177751 11 H 3.423163 3.917983 3.395222 2.176607 1.086343 12 H 2.164833 3.456016 3.899380 3.419929 2.136207 13 H 2.174487 2.814983 4.228853 4.924229 4.589685 14 H 2.791544 2.176376 3.440493 4.608458 4.915707 15 S 2.881651 3.064622 4.221893 4.983345 4.859268 16 O 4.061556 4.320292 5.585094 6.405486 6.223067 17 O 3.360400 3.625704 4.417731 4.897619 4.688326 18 H 3.453452 2.143759 2.670158 4.025537 4.827684 19 H 2.150715 3.453888 4.620825 4.850733 4.038710 6 7 8 9 10 6 C 0.000000 7 C 2.467523 0.000000 8 C 3.746448 2.872968 0.000000 9 H 3.899656 4.643432 2.665013 0.000000 10 H 3.404554 5.326008 4.578121 2.466693 0.000000 11 H 2.131733 4.596095 5.296242 4.300369 2.494567 12 H 1.086398 2.684126 4.625192 4.985795 4.304439 13 H 3.412419 1.085866 2.744047 4.949022 6.000225 14 H 4.200447 2.668532 1.082015 3.713088 5.547439 15 S 3.936120 2.313334 2.774076 4.779496 5.961441 16 O 5.170527 3.088709 3.755441 6.083370 7.404015 17 O 3.956571 3.137149 3.703058 5.010168 5.763627 18 H 4.601345 3.946781 1.086519 2.428426 4.721280 19 H 2.677208 1.087996 3.951497 5.569776 5.914169 11 12 13 14 15 11 H 0.000000 12 H 2.462140 0.000000 13 H 5.518123 3.677327 0.000000 14 H 5.991582 4.915711 2.150714 0.000000 15 S 5.780296 4.332792 2.511158 2.645297 0.000000 16 O 7.127699 5.403720 2.884425 3.233931 1.476516 17 O 5.451313 4.276156 3.707589 3.901667 1.474251 18 H 5.891550 5.553539 3.791048 1.833280 3.480175 19 H 4.729421 2.437180 1.822850 3.715970 2.865109 16 17 18 19 16 O 0.000000 17 O 2.532189 0.000000 18 H 4.398358 4.269157 0.000000 19 H 3.414533 3.417106 5.017152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670558 -0.460788 -0.776594 2 6 0 0.890469 0.931730 -0.402898 3 6 0 2.093211 1.262144 0.317667 4 6 0 3.022839 0.309192 0.619883 5 6 0 2.792432 -1.055225 0.270404 6 6 0 1.643921 -1.426289 -0.378226 7 6 0 -0.570585 -0.857068 -1.305922 8 6 0 -0.098206 1.883928 -0.586378 9 1 0 2.252354 2.299676 0.598659 10 1 0 3.936058 0.580632 1.141432 11 1 0 3.534295 -1.804625 0.531516 12 1 0 1.465039 -2.468902 -0.625655 13 1 0 -1.099370 -0.231600 -2.018860 14 1 0 -0.881554 1.793197 -1.327248 15 16 0 -1.944201 0.027847 0.331643 16 8 0 -3.322896 -0.000843 -0.196064 17 8 0 -1.677423 -0.635162 1.621086 18 1 0 0.010067 2.868612 -0.140063 19 1 0 -0.774957 -1.920234 -1.413838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616656 0.6431856 0.5967178 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9916006348 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000738 0.000059 -0.000199 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.191097197 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0067 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 0.000003477 -0.000006965 -0.000001416 2 6 -0.000012793 0.000010512 -0.000009256 3 6 0.000006442 0.000003276 0.000004996 4 6 -0.000002861 0.000005953 -0.000000152 5 6 -0.000001877 -0.000006751 0.000000955 6 6 0.000005378 -0.000002316 0.000002845 7 6 0.000003454 0.000000263 0.000002213 8 6 0.000020328 -0.000009008 0.000008162 9 1 0.000000576 0.000000100 -0.000000904 10 1 0.000000665 -0.000000828 0.000000053 11 1 0.000000380 0.000000014 0.000000046 12 1 -0.000000157 -0.000000451 -0.000001462 13 1 -0.000004398 -0.000000429 -0.000000882 14 1 -0.000002325 0.000003211 0.000005219 15 16 0.000012445 0.000017682 -0.000023695 16 8 -0.000023938 -0.000006353 -0.000002356 17 8 0.000007170 -0.000007516 0.000015669 18 1 -0.000008997 -0.000000300 -0.000001096 19 1 -0.000002970 -0.000000093 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023938 RMS 0.000007695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024273 RMS 0.000003682 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01177 0.00289 0.00399 0.01124 0.01343 Eigenvalues --- 0.01401 0.01685 0.01773 0.01929 0.02065 Eigenvalues --- 0.02086 0.02134 0.02226 0.02645 0.02713 Eigenvalues --- 0.02725 0.02805 0.03714 0.04017 0.04916 Eigenvalues --- 0.05314 0.08784 0.09838 0.10753 0.11120 Eigenvalues --- 0.11666 0.12427 0.12622 0.15166 0.15742 Eigenvalues --- 0.18564 0.18594 0.19391 0.23854 0.29387 Eigenvalues --- 0.30691 0.32243 0.32518 0.35176 0.35460 Eigenvalues --- 0.35480 0.35635 0.36286 0.36976 0.37005 Eigenvalues --- 0.45915 0.47753 0.54223 0.54593 0.75831 Eigenvalues --- 0.78705 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 0.53119 0.52430 -0.29707 0.26565 -0.24308 D22 R19 R20 A29 D10 1 0.23069 0.16425 0.15135 -0.10307 -0.09369 RFO step: Lambda0=1.775674226D-10 Lambda=-1.06093130D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010959 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75610 0.00001 0.00000 0.00003 0.00003 2.75612 R2 2.69796 0.00001 0.00000 0.00001 0.00001 2.69797 R3 2.65751 0.00000 0.00000 0.00002 0.00002 2.65753 R4 2.72211 0.00001 0.00000 0.00002 0.00002 2.72213 R5 2.61700 -0.00001 0.00000 -0.00003 -0.00003 2.61697 R6 2.57978 0.00000 0.00000 -0.00001 -0.00001 2.57977 R7 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.69699 0.00001 0.00000 0.00002 0.00002 2.69700 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58933 0.00000 0.00000 0.00000 0.00000 2.58933 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05300 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R14 4.37157 0.00000 0.00000 -0.00020 -0.00020 4.37137 R15 2.05601 0.00000 0.00000 0.00000 0.00000 2.05602 R16 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04471 R17 5.24224 0.00000 0.00000 -0.00003 -0.00003 5.24222 R18 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R19 4.74540 0.00000 0.00000 0.00000 0.00000 4.74540 R20 4.99889 0.00000 0.00000 -0.00008 -0.00008 4.99881 R21 2.79021 0.00002 0.00000 0.00002 0.00002 2.79024 R22 2.78593 0.00002 0.00000 0.00002 0.00002 2.78595 A1 2.06167 0.00000 0.00000 0.00000 0.00000 2.06166 A2 2.09274 0.00000 0.00000 -0.00002 -0.00002 2.09272 A3 2.11317 0.00000 0.00000 0.00001 0.00001 2.11318 A4 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A5 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A6 2.09978 0.00000 0.00000 -0.00001 -0.00001 2.09977 A7 2.11671 0.00000 0.00000 -0.00001 -0.00001 2.11671 A8 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A9 2.10544 0.00000 0.00000 0.00001 0.00001 2.10545 A10 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A11 2.09949 0.00000 0.00000 0.00000 0.00000 2.09950 A12 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A13 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A14 2.08334 0.00000 0.00000 -0.00001 -0.00001 2.08333 A15 2.09367 0.00000 0.00000 0.00000 0.00000 2.09368 A16 2.11812 0.00000 0.00000 0.00000 0.00000 2.11812 A17 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 A18 2.10101 0.00000 0.00000 0.00000 0.00000 2.10102 A19 2.11133 0.00000 0.00000 0.00002 0.00002 2.11135 A20 1.72117 0.00000 0.00000 0.00001 0.00001 1.72118 A21 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A22 1.98916 0.00000 0.00000 -0.00002 -0.00002 1.98914 A23 1.90972 0.00000 0.00000 -0.00009 -0.00009 1.90963 A24 2.15306 0.00000 0.00000 0.00002 0.00002 2.15309 A25 1.54198 0.00000 0.00000 -0.00003 -0.00003 1.54195 A26 2.09159 0.00000 0.00000 0.00007 0.00007 2.09166 A27 2.01463 0.00000 0.00000 -0.00006 -0.00006 2.01457 A28 2.13737 0.00000 0.00000 -0.00008 -0.00008 2.13730 A29 1.18808 0.00000 0.00000 0.00002 0.00002 1.18810 A30 1.12944 0.00000 0.00000 0.00003 0.00003 1.12947 A31 1.86922 0.00000 0.00000 0.00009 0.00009 1.86931 A32 1.91735 0.00000 0.00000 -0.00019 -0.00019 1.91717 A33 1.08772 0.00000 0.00000 0.00003 0.00003 1.08775 A34 2.11307 0.00000 0.00000 0.00021 0.00021 2.11328 A35 2.06001 0.00000 0.00000 -0.00015 -0.00015 2.05986 A36 0.85901 0.00000 0.00000 0.00003 0.00003 0.85904 A37 1.54839 0.00000 0.00000 0.00013 0.00013 1.54853 A38 2.36220 0.00000 0.00000 -0.00018 -0.00018 2.36202 A39 1.73548 0.00000 0.00000 0.00021 0.00021 1.73568 A40 2.45899 0.00000 0.00000 -0.00015 -0.00015 2.45884 A41 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06327 D1 0.02692 0.00000 0.00000 0.00000 0.00000 0.02692 D2 -2.97822 0.00000 0.00000 0.00005 0.00005 -2.97817 D3 2.98165 0.00000 0.00000 -0.00007 -0.00007 2.98158 D4 -0.02349 0.00000 0.00000 -0.00002 -0.00002 -0.02352 D5 -0.06384 0.00000 0.00000 0.00001 0.00001 -0.06383 D6 3.10530 0.00000 0.00000 0.00002 0.00002 3.10532 D7 -3.01628 0.00000 0.00000 0.00009 0.00009 -3.01619 D8 0.15286 0.00000 0.00000 0.00009 0.00009 0.15295 D9 0.70750 0.00000 0.00000 0.00011 0.00011 0.70761 D10 -0.90148 0.00000 0.00000 -0.00001 -0.00001 -0.90149 D11 -2.95649 0.00000 0.00000 0.00010 0.00010 -2.95640 D12 -2.62657 0.00000 0.00000 0.00003 0.00003 -2.62654 D13 2.04763 0.00000 0.00000 -0.00008 -0.00008 2.04755 D14 -0.00738 0.00000 0.00000 0.00002 0.00002 -0.00736 D15 0.02616 0.00000 0.00000 -0.00001 -0.00001 0.02615 D16 -3.13695 0.00000 0.00000 -0.00003 -0.00003 -3.13698 D17 3.03227 0.00000 0.00000 -0.00006 -0.00006 3.03221 D18 -0.13084 0.00000 0.00000 -0.00008 -0.00008 -0.13092 D19 -0.43993 0.00000 0.00000 0.00006 0.00006 -0.43987 D20 0.72825 0.00000 0.00000 0.00000 0.00000 0.72825 D21 2.94568 0.00000 0.00000 -0.00009 -0.00009 2.94559 D22 2.84093 0.00000 0.00000 0.00011 0.00011 2.84104 D23 -2.27407 0.00000 0.00000 0.00004 0.00004 -2.27403 D24 -0.05665 0.00000 0.00000 -0.00004 -0.00004 -0.05669 D25 -0.04408 0.00000 0.00000 0.00001 0.00001 -0.04407 D26 3.11402 0.00000 0.00000 -0.00001 -0.00001 3.11401 D27 3.11958 0.00000 0.00000 0.00003 0.00003 3.11961 D28 -0.00551 0.00000 0.00000 0.00001 0.00001 -0.00549 D29 0.00723 0.00000 0.00000 0.00001 0.00001 0.00723 D30 -3.12475 0.00000 0.00000 -0.00001 -0.00001 -3.12476 D31 3.13245 0.00000 0.00000 0.00003 0.00003 3.13247 D32 0.00047 0.00000 0.00000 0.00001 0.00001 0.00047 D33 0.04793 0.00000 0.00000 -0.00002 -0.00002 0.04791 D34 -3.12180 0.00000 0.00000 -0.00002 -0.00002 -3.12182 D35 -3.10333 0.00000 0.00000 0.00000 0.00000 -3.10334 D36 0.01013 0.00000 0.00000 0.00000 0.00000 0.01012 D37 0.86441 0.00000 0.00000 0.00002 0.00002 0.86443 D38 1.29603 0.00000 0.00000 0.00001 0.00001 1.29605 D39 2.91121 0.00000 0.00000 0.00022 0.00022 2.91143 D40 -1.11051 0.00000 0.00000 0.00012 0.00012 -1.11039 D41 3.03752 0.00000 0.00000 -0.00002 -0.00002 3.03750 D42 -2.81405 0.00000 0.00000 -0.00002 -0.00002 -2.81407 D43 -1.19887 0.00000 0.00000 0.00018 0.00018 -1.19869 D44 1.06259 0.00000 0.00000 0.00009 0.00009 1.06267 D45 -0.86153 0.00000 0.00000 -0.00003 -0.00003 -0.86156 D46 -1.34220 0.00000 0.00000 -0.00003 -0.00003 -1.34223 D47 -2.56015 0.00000 0.00000 -0.00007 -0.00007 -2.56022 D48 0.91112 0.00000 0.00000 -0.00019 -0.00019 0.91093 D49 -3.04081 0.00000 0.00000 -0.00005 -0.00005 -3.04087 D50 2.76171 0.00000 0.00000 -0.00005 -0.00005 2.76165 D51 1.54376 0.00000 0.00000 -0.00010 -0.00010 1.54366 D52 -1.26816 0.00000 0.00000 -0.00022 -0.00022 -1.26838 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-5.215876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4277 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4063 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4405 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3652 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4272 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3702 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3133 -DE/DX = 0.0 ! ! R15 R(7,19) 1.088 -DE/DX = 0.0 ! ! R16 R(8,14) 1.082 -DE/DX = 0.0 ! ! R17 R(8,15) 2.7741 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0865 -DE/DX = 0.0 ! ! R19 R(13,15) 2.5112 -DE/DX = 0.0 ! ! R20 R(14,15) 2.6453 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1247 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9053 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0755 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2341 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9905 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3084 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2787 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.0768 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.6329 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2123 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.2922 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4888 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6728 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.3664 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9585 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3596 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.2423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.3792 -DE/DX = 0.0 ! ! A19 A(1,7,13) 120.9706 -DE/DX = 0.0 ! ! A20 A(1,7,15) 98.616 -DE/DX = 0.0 ! ! A21 A(1,7,19) 118.5859 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.9705 -DE/DX = 0.0 ! ! A23 A(15,7,19) 109.419 -DE/DX = 0.0 ! ! A24 A(2,8,14) 123.3615 -DE/DX = 0.0 ! ! A25 A(2,8,15) 88.3487 -DE/DX = 0.0 ! ! A26 A(2,8,18) 119.8393 -DE/DX = 0.0 ! ! A27 A(14,8,18) 115.4296 -DE/DX = 0.0 ! ! A28 A(15,8,18) 122.4624 -DE/DX = 0.0 ! ! A29 A(7,15,8) 68.0718 -DE/DX = 0.0 ! ! A30 A(7,15,14) 64.7122 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.0984 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.8562 -DE/DX = 0.0 ! ! A33 A(8,15,13) 62.3218 -DE/DX = 0.0 ! ! A34 A(8,15,16) 121.07 -DE/DX = 0.0 ! ! A35 A(8,15,17) 118.0297 -DE/DX = 0.0 ! ! A36 A(13,15,14) 49.2176 -DE/DX = 0.0 ! ! A37 A(13,15,16) 88.7164 -DE/DX = 0.0 ! ! A38 A(13,15,17) 135.3442 -DE/DX = 0.0 ! ! A39 A(14,15,16) 99.4354 -DE/DX = 0.0 ! ! A40 A(14,15,17) 140.8895 -DE/DX = 0.0 ! ! A41 A(16,15,17) 118.2181 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5424 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.6395 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.8359 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3459 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -3.6579 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9207 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.8204 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 8.7582 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 40.537 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -51.651 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -169.3945 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -150.4913 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 117.3207 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -0.4228 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.499 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.7338 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 173.7362 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -7.4966 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -25.2061 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 41.7257 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 168.775 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 162.7734 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -130.2948 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -3.2456 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -2.5253 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.4203 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.7387 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.3156 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.414 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.0352 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.4759 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0267 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.7461 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.8658 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -177.8079 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.5802 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 49.5273 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 74.2572 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 166.8001 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -63.6277 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 174.0369 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -161.2333 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -68.6904 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 60.8819 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -49.3623 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -76.9025 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -146.6857 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 52.2032 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -174.2256 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 158.2341 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 88.4509 -DE/DX = 0.0 ! ! D52 D(18,8,15,17) -72.6602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658435 -0.655683 -0.619510 2 6 0 0.727485 0.800377 -0.666812 3 6 0 1.893633 1.445418 -0.120006 4 6 0 2.925404 0.720062 0.402460 5 6 0 2.843070 -0.703355 0.465391 6 6 0 1.736004 -1.360880 -0.003174 7 6 0 -0.536742 -1.312448 -0.962835 8 6 0 -0.361714 1.553070 -1.072915 9 1 0 1.940427 2.530547 -0.152603 10 1 0 3.808323 1.222069 0.787305 11 1 0 3.665423 -1.265928 0.898274 12 1 0 1.670482 -2.443229 0.063825 13 1 0 -1.138150 -0.975852 -1.801951 14 1 0 -1.137607 1.173470 -1.724568 15 16 0 -1.983132 -0.140136 0.410175 16 8 0 -3.355448 -0.460474 -0.030544 17 8 0 -1.632300 -0.373730 1.822891 18 1 0 -0.358032 2.630148 -0.930045 19 1 0 -0.623958 -2.376903 -0.755317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458464 0.000000 3 C 2.487940 1.440478 0.000000 4 C 2.841874 2.445535 1.365160 0.000000 5 C 2.439654 2.831747 2.421021 1.427184 0.000000 6 C 1.427699 2.475592 2.813148 2.430953 1.370215 7 C 1.406293 2.479905 3.771328 4.240470 3.719403 8 C 2.474848 1.384855 2.450759 3.698078 4.210520 9 H 3.466060 2.174656 1.086626 2.134509 3.413912 10 H 3.927706 3.432760 2.130524 1.086122 2.177751 11 H 3.423163 3.917983 3.395222 2.176607 1.086343 12 H 2.164833 3.456016 3.899380 3.419929 2.136207 13 H 2.174487 2.814983 4.228853 4.924229 4.589685 14 H 2.791544 2.176376 3.440493 4.608458 4.915707 15 S 2.881651 3.064622 4.221893 4.983345 4.859268 16 O 4.061556 4.320292 5.585094 6.405486 6.223067 17 O 3.360400 3.625704 4.417731 4.897619 4.688326 18 H 3.453452 2.143759 2.670158 4.025537 4.827684 19 H 2.150715 3.453888 4.620825 4.850733 4.038710 6 7 8 9 10 6 C 0.000000 7 C 2.467523 0.000000 8 C 3.746448 2.872968 0.000000 9 H 3.899656 4.643432 2.665013 0.000000 10 H 3.404554 5.326008 4.578121 2.466693 0.000000 11 H 2.131733 4.596095 5.296242 4.300369 2.494567 12 H 1.086398 2.684126 4.625192 4.985795 4.304439 13 H 3.412419 1.085866 2.744047 4.949022 6.000225 14 H 4.200447 2.668532 1.082015 3.713088 5.547439 15 S 3.936120 2.313334 2.774076 4.779496 5.961441 16 O 5.170527 3.088709 3.755441 6.083370 7.404015 17 O 3.956571 3.137149 3.703058 5.010168 5.763627 18 H 4.601345 3.946781 1.086519 2.428426 4.721280 19 H 2.677208 1.087996 3.951497 5.569776 5.914169 11 12 13 14 15 11 H 0.000000 12 H 2.462140 0.000000 13 H 5.518123 3.677327 0.000000 14 H 5.991582 4.915711 2.150714 0.000000 15 S 5.780296 4.332792 2.511158 2.645297 0.000000 16 O 7.127699 5.403720 2.884425 3.233931 1.476516 17 O 5.451313 4.276156 3.707589 3.901667 1.474251 18 H 5.891550 5.553539 3.791048 1.833280 3.480175 19 H 4.729421 2.437180 1.822850 3.715970 2.865109 16 17 18 19 16 O 0.000000 17 O 2.532189 0.000000 18 H 4.398358 4.269157 0.000000 19 H 3.414533 3.417106 5.017152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670558 -0.460788 -0.776594 2 6 0 0.890469 0.931730 -0.402898 3 6 0 2.093211 1.262144 0.317667 4 6 0 3.022839 0.309192 0.619883 5 6 0 2.792432 -1.055225 0.270404 6 6 0 1.643921 -1.426289 -0.378226 7 6 0 -0.570585 -0.857068 -1.305922 8 6 0 -0.098206 1.883928 -0.586378 9 1 0 2.252354 2.299676 0.598659 10 1 0 3.936058 0.580632 1.141432 11 1 0 3.534295 -1.804625 0.531516 12 1 0 1.465039 -2.468902 -0.625655 13 1 0 -1.099370 -0.231600 -2.018860 14 1 0 -0.881554 1.793197 -1.327248 15 16 0 -1.944201 0.027847 0.331643 16 8 0 -3.322896 -0.000843 -0.196064 17 8 0 -1.677423 -0.635162 1.621086 18 1 0 0.010067 2.868612 -0.140063 19 1 0 -0.774957 -1.920234 -1.413838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616656 0.6431856 0.5967178 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.03985 -19.15228 -19.15214 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21231 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04140 -6.04079 -6.03692 Alpha occ. eigenvalues -- -1.08127 -0.98939 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61759 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48664 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.44000 -0.43632 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31435 Alpha occ. eigenvalues -- -0.30065 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10850 -0.04961 -0.00111 0.02145 0.07545 Alpha virt. eigenvalues -- 0.08160 0.09453 0.10566 0.11943 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16146 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23508 0.25588 0.29689 0.30922 0.32487 Alpha virt. eigenvalues -- 0.32750 0.35881 0.39062 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47441 0.48592 0.50314 0.51744 Alpha virt. eigenvalues -- 0.55113 0.55595 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66454 0.66551 0.69675 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80604 0.81015 0.81239 0.82108 Alpha virt. eigenvalues -- 0.83086 0.83485 0.85048 0.87544 0.89609 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96035 0.97769 Alpha virt. eigenvalues -- 0.98909 1.01538 1.03054 1.04021 1.05436 Alpha virt. eigenvalues -- 1.07355 1.08344 1.09776 1.13588 1.15796 Alpha virt. eigenvalues -- 1.18304 1.19966 1.21525 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32760 1.38630 1.41555 1.43081 1.44988 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48760 1.50268 1.55480 Alpha virt. eigenvalues -- 1.67329 1.73411 1.77778 1.79123 1.80006 Alpha virt. eigenvalues -- 1.80817 1.81455 1.82113 1.84083 1.89119 Alpha virt. eigenvalues -- 1.89626 1.91220 1.91790 1.93971 1.94709 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03143 2.04439 2.06501 Alpha virt. eigenvalues -- 2.08707 2.12203 2.16600 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28556 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48400 2.52528 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69391 2.70414 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81968 2.93224 3.11190 3.36598 Alpha virt. eigenvalues -- 3.71162 3.76116 3.94941 4.06742 4.10895 Alpha virt. eigenvalues -- 4.15021 4.18442 4.23500 4.35961 4.38979 Alpha virt. eigenvalues -- 4.70311 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.03985 -19.15228 -19.15214 -10.23185 -10.23094 1 1 C 1S 0.00001 0.00002 -0.00001 0.02084 0.98866 2 2S 0.00006 0.00008 -0.00003 0.00113 0.04966 3 2PX 0.00001 -0.00003 0.00001 0.00000 -0.00014 4 2PY -0.00002 0.00001 -0.00004 -0.00006 0.00004 5 2PZ 0.00000 0.00004 0.00001 0.00006 0.00027 6 3S -0.00021 -0.00027 -0.00023 -0.00204 -0.01975 7 3PX 0.00026 0.00026 -0.00022 -0.00056 -0.00183 8 3PY 0.00030 0.00027 0.00032 0.00025 -0.00087 9 3PZ 0.00008 -0.00009 -0.00014 -0.00046 -0.00221 10 4XX -0.00001 0.00003 -0.00001 -0.00013 -0.00893 11 4YY 0.00001 0.00006 -0.00002 -0.00010 -0.00906 12 4ZZ 0.00001 0.00006 0.00000 -0.00015 -0.00918 13 4XY 0.00001 -0.00001 0.00002 0.00001 -0.00001 14 4XZ 0.00001 0.00001 -0.00002 0.00000 0.00014 15 4YZ 0.00001 0.00001 0.00001 0.00002 0.00001 16 2 C 1S 0.00002 0.00003 -0.00002 0.09839 0.07748 17 2S 0.00009 0.00009 -0.00005 0.00460 0.00354 18 2PX 0.00000 -0.00006 0.00004 0.00019 -0.00005 19 2PY 0.00000 -0.00004 0.00002 -0.00029 0.00029 20 2PZ 0.00000 0.00002 -0.00002 0.00013 0.00014 21 3S -0.00058 -0.00043 0.00012 0.00308 0.00525 22 3PX 0.00012 0.00042 -0.00001 -0.00136 0.00065 23 3PY 0.00012 0.00032 -0.00009 0.00073 -0.00389 24 3PZ 0.00005 0.00010 0.00019 -0.00072 -0.00045 25 4XX -0.00001 0.00006 -0.00004 -0.00113 -0.00086 26 4YY 0.00001 0.00004 -0.00003 -0.00117 -0.00113 27 4ZZ 0.00002 0.00007 -0.00005 -0.00102 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1S 0.53216 122 2S 0.32567 123 10 H 1S 0.53186 124 2S 0.32334 125 11 H 1S 0.53195 126 2S 0.32113 127 12 H 1S 0.53197 128 2S 0.32405 129 13 H 1S 0.52377 130 2S 0.27422 131 14 H 1S 0.52779 132 2S 0.28246 133 15 S 1S 1.99864 134 2S 1.98952 135 2PX 1.98851 136 2PY 1.98891 137 2PZ 1.98810 138 3S 1.45524 139 3PX 0.86268 140 3PY 0.86405 141 3PZ 0.82035 142 4S 0.38161 143 4PX 0.11326 144 4PY 0.26248 145 4PZ 0.12966 146 5XX 0.03655 147 5YY 0.00527 148 5ZZ 0.03742 149 5XY 0.06168 150 5XZ 0.11454 151 5YZ 0.06242 152 16 O 1S 1.99279 153 2S 0.93393 154 2PX 0.90432 155 2PY 0.94515 156 2PZ 0.97927 157 3S 0.98702 158 3PX 0.43985 159 3PY 0.65329 160 3PZ 0.63661 161 4XX 0.01223 162 4YY -0.00916 163 4ZZ -0.00671 164 4XY 0.00822 165 4XZ 0.00868 166 4YZ 0.00114 167 17 O 1S 1.99280 168 2S 0.93536 169 2PX 1.02163 170 2PY 0.91958 171 2PZ 0.88764 172 3S 0.98640 173 3PX 0.67109 174 3PY 0.59279 175 3PZ 0.45380 176 4XX -0.00989 177 4YY -0.00309 178 4ZZ 0.01141 179 4XY 0.00220 180 4XZ 0.00688 181 4YZ 0.00790 182 18 H 1S 0.52580 183 2S 0.29893 184 19 H 1S 0.52264 185 2S 0.28956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745169 0.457110 -0.018963 -0.037691 -0.017252 0.465967 2 C 0.457110 4.674069 0.447396 -0.016162 -0.037081 -0.016310 3 C -0.018963 0.447396 4.998464 0.560789 -0.026104 -0.057145 4 C -0.037691 -0.016162 0.560789 4.878690 0.480711 -0.026166 5 C -0.017252 -0.037081 -0.026104 0.480711 4.881667 0.553951 6 C 0.465967 -0.016310 -0.057145 -0.026166 0.553951 4.978375 7 C 0.400685 -0.072357 0.011358 -0.000323 0.007679 -0.075223 8 C -0.067484 0.479418 -0.076581 0.008073 -0.000242 0.011423 9 H 0.004797 -0.041136 0.356731 -0.041991 0.004573 0.000397 10 H 0.000791 0.003549 -0.036729 0.359015 -0.040930 0.004279 11 H 0.003726 0.000819 0.004367 -0.041152 0.358155 -0.036739 12 H -0.038446 0.004971 0.000425 0.004468 -0.042281 0.356469 13 H -0.021656 -0.004714 -0.000055 0.000004 -0.000192 0.003237 14 H -0.009761 -0.016883 0.004384 -0.000205 0.000006 -0.000130 15 S -0.041930 -0.026378 -0.001895 0.000038 0.000252 -0.000667 16 O 0.001679 0.000624 0.000001 0.000000 0.000000 0.000001 17 O 0.003342 0.002284 0.000114 -0.000006 -0.000042 0.000814 18 H 0.004090 -0.022475 -0.006399 0.000145 0.000020 -0.000186 19 H -0.024607 0.003452 -0.000172 0.000017 0.000181 -0.004167 7 8 9 10 11 12 1 C 0.400685 -0.067484 0.004797 0.000791 0.003726 -0.038446 2 C -0.072357 0.479418 -0.041136 0.003549 0.000819 0.004971 3 C 0.011358 -0.076581 0.356731 -0.036729 0.004367 0.000425 4 C -0.000323 0.008073 -0.041991 0.359015 -0.041152 0.004468 5 C 0.007679 -0.000242 0.004573 -0.040930 0.358155 -0.042281 6 C -0.075223 0.011423 0.000397 0.004279 -0.036739 0.356469 7 C 5.642402 -0.050314 -0.000151 0.000008 -0.000203 -0.009793 8 C -0.050314 5.379337 -0.009371 -0.000210 0.000009 -0.000165 9 H -0.000151 -0.009371 0.583301 -0.005617 -0.000177 0.000016 10 H 0.000008 -0.000210 -0.005617 0.575963 -0.004741 -0.000171 11 H -0.000203 0.000009 -0.000177 -0.004741 0.574653 -0.005620 12 H -0.009793 -0.000165 0.000016 -0.000171 -0.005620 0.579861 13 H 0.344192 0.001082 -0.000003 0.000000 0.000002 0.000031 14 H 0.007014 0.344044 0.000027 0.000002 0.000000 -0.000005 15 S 0.036683 0.078433 0.000009 0.000001 -0.000002 0.000048 16 O -0.015063 -0.004873 0.000000 0.000000 0.000000 0.000001 17 O -0.017001 -0.005769 0.000000 0.000000 0.000000 -0.000004 18 H 0.000501 0.357030 0.006428 -0.000013 0.000000 0.000002 19 H 0.354779 0.000709 0.000002 0.000000 -0.000013 0.006207 13 14 15 16 17 18 1 C -0.021656 -0.009761 -0.041930 0.001679 0.003342 0.004090 2 C -0.004714 -0.016883 -0.026378 0.000624 0.002284 -0.022475 3 C -0.000055 0.004384 -0.001895 0.000001 0.000114 -0.006399 4 C 0.000004 -0.000205 0.000038 0.000000 -0.000006 0.000145 5 C -0.000192 0.000006 0.000252 0.000000 -0.000042 0.000020 6 C 0.003237 -0.000130 -0.000667 0.000001 0.000814 -0.000186 7 C 0.344192 0.007014 0.036683 -0.015063 -0.017001 0.000501 8 C 0.001082 0.344044 0.078433 -0.004873 -0.005769 0.357030 9 H -0.000003 0.000027 0.000009 0.000000 0.000000 0.006428 10 H 0.000000 0.000002 0.000001 0.000000 0.000000 -0.000013 11 H 0.000002 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000031 -0.000005 0.000048 0.000001 -0.000004 0.000002 13 H 0.528282 0.006509 -0.032960 0.004323 0.001107 -0.000119 14 H 0.006509 0.530195 -0.022419 0.002599 0.000456 -0.035443 15 S -0.032960 -0.022419 14.647620 0.248442 0.274782 0.001049 16 O 0.004323 0.002599 0.248442 8.288361 -0.039486 -0.000027 17 O 0.001107 0.000456 0.274782 -0.039486 8.256499 -0.000071 18 H -0.000119 -0.035443 0.001049 -0.000027 -0.000071 0.520202 19 H -0.031082 -0.000144 -0.000231 0.000039 -0.000495 -0.000001 19 1 C -0.024607 2 C 0.003452 3 C -0.000172 4 C 0.000017 5 C 0.000181 6 C -0.004167 7 C 0.354779 8 C 0.000709 9 H 0.000002 10 H 0.000000 11 H -0.000013 12 H 0.006207 13 H -0.031082 14 H -0.000144 15 S -0.000231 16 O 0.000039 17 O -0.000495 18 H -0.000001 19 H 0.507729 Mulliken charges: 1 1 C 0.190432 2 C 0.179804 3 C -0.159986 4 C -0.128254 5 C -0.123072 6 C -0.158178 7 C -0.564872 8 C -0.444549 9 H 0.142166 10 H 0.144803 11 H 0.146916 12 H 0.143984 13 H 0.202011 14 H 0.189753 15 S 0.839124 16 O -0.486620 17 O -0.476521 18 H 0.175265 19 H 0.187796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190432 2 C 0.179804 3 C -0.017821 4 C 0.016549 5 C 0.023844 6 C -0.014195 7 C -0.175064 8 C -0.079530 15 S 0.839124 16 O -0.486620 17 O -0.476521 Electronic spatial extent (au): = 1985.4311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7773 Y= 1.1295 Z= -2.0803 Tot= 5.3316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5929 YY= -61.6428 ZZ= -73.5411 XY= -2.5070 XZ= 6.0577 YZ= 3.1241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6673 YY= 9.2828 ZZ= -2.6155 XY= -2.5070 XZ= 6.0577 YZ= 3.1241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.1500 YYY= 0.4597 ZZZ= -2.0754 XYY= -2.2662 XXY= -1.1803 XXZ= 13.8060 XZZ= -7.7398 YZZ= 2.9613 YYZ= 0.1634 XYZ= -1.7698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6957 YYYY= -465.1033 ZZZZ= -330.0678 XXXY= -16.6274 XXXZ= 30.9940 YYYX= -0.5388 YYYZ= 9.2772 ZZZX= 10.7284 ZZZY= 0.0622 XXYY= -351.7570 XXZZ= -349.2572 YYZZ= -141.6424 XXYZ= 8.0718 YYXZ= 8.1692 ZZXY= -4.0508 N-N= 6.809916006348D+02 E-N=-3.378146115892D+03 KE= 8.524615645047D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.039850 120.980663 2 O -19.152277 29.029903 3 O -19.152144 29.030121 4 O -10.231849 15.880678 5 O -10.230937 15.881451 6 O -10.228742 15.883090 7 O -10.224172 15.882979 8 O -10.215961 15.879045 9 O -10.214696 15.878610 10 O -10.212314 15.882662 11 O -10.211814 15.881323 12 O -8.077434 18.517326 13 O -6.041401 17.500838 14 O -6.040792 17.527297 15 O -6.036920 17.518866 16 O -1.081267 2.738414 17 O -0.989395 2.939813 18 O -0.885363 1.481599 19 O -0.807936 1.538607 20 O -0.793077 1.574555 21 O -0.720906 1.602735 22 O -0.684807 1.519838 23 O -0.617595 1.377533 24 O -0.602835 2.680503 25 O -0.589526 1.652299 26 O -0.526279 1.086590 27 O -0.508309 1.238052 28 O -0.486642 1.384996 29 O -0.453531 1.769034 30 O -0.448592 1.612034 31 O -0.444870 1.463596 32 O -0.439998 1.839561 33 O -0.436320 2.249277 34 O -0.430797 1.172233 35 O -0.420158 1.361373 36 O -0.384670 1.207793 37 O -0.375690 1.475016 38 O -0.359673 1.389452 39 O -0.316993 1.553951 40 O -0.314351 2.258869 41 O -0.300647 2.346534 42 O -0.298831 1.208487 43 O -0.264536 1.904637 44 O -0.222635 1.448549 45 V -0.108502 1.821514 46 V -0.049614 2.133901 47 V -0.001105 1.444134 48 V 0.021455 1.781679 49 V 0.075449 1.236835 50 V 0.081604 1.138589 51 V 0.094535 2.157404 52 V 0.105656 1.013298 53 V 0.119427 1.611582 54 V 0.137123 1.284230 55 V 0.146876 1.703782 56 V 0.153120 1.140357 57 V 0.161455 1.186672 58 V 0.184280 1.252119 59 V 0.202264 1.394400 60 V 0.235077 1.756163 61 V 0.255880 1.714295 62 V 0.296894 1.577379 63 V 0.309225 1.617790 64 V 0.324866 2.288225 65 V 0.327495 1.736123 66 V 0.358810 1.666532 67 V 0.390620 2.051850 68 V 0.415937 2.602533 69 V 0.456644 2.259290 70 V 0.469965 1.796639 71 V 0.474405 2.715649 72 V 0.485917 1.951503 73 V 0.503137 1.991528 74 V 0.517438 2.116858 75 V 0.551128 2.136379 76 V 0.555946 2.123270 77 V 0.570203 2.275494 78 V 0.580567 1.735033 79 V 0.582191 2.278517 80 V 0.601852 2.189919 81 V 0.614630 2.147658 82 V 0.617569 2.321776 83 V 0.623514 2.254172 84 V 0.643627 2.301089 85 V 0.664535 2.605912 86 V 0.665505 2.392218 87 V 0.696754 2.252088 88 V 0.711242 2.429896 89 V 0.764789 2.490703 90 V 0.793154 2.435674 91 V 0.806038 2.681710 92 V 0.810147 2.831750 93 V 0.812392 2.622001 94 V 0.821083 2.718974 95 V 0.830863 2.622157 96 V 0.834849 2.676417 97 V 0.850479 2.620517 98 V 0.875437 2.448736 99 V 0.896094 2.580077 100 V 0.917304 2.619199 101 V 0.927397 2.624583 102 V 0.942106 2.652287 103 V 0.960348 2.564125 104 V 0.977692 2.979997 105 V 0.989094 2.567408 106 V 1.015379 2.702992 107 V 1.030536 2.576988 108 V 1.040209 3.122033 109 V 1.054362 3.200091 110 V 1.073546 2.294875 111 V 1.083440 3.045424 112 V 1.097759 2.710868 113 V 1.135880 2.610192 114 V 1.157956 2.607799 115 V 1.183036 2.476797 116 V 1.199656 4.103560 117 V 1.215253 2.554195 118 V 1.241021 2.585288 119 V 1.278673 2.657933 120 V 1.327599 2.483408 121 V 1.386302 2.680624 122 V 1.415554 2.653611 123 V 1.430808 2.600695 124 V 1.449880 2.697355 125 V 1.456383 2.625990 126 V 1.464651 2.684746 127 V 1.487601 2.673492 128 V 1.502680 2.761995 129 V 1.554803 2.757293 130 V 1.673287 2.915666 131 V 1.734112 3.159068 132 V 1.777778 3.009989 133 V 1.791229 2.844291 134 V 1.800058 2.885913 135 V 1.808167 2.876809 136 V 1.814548 2.988844 137 V 1.821132 2.897010 138 V 1.840829 3.176624 139 V 1.891192 3.170055 140 V 1.896259 3.170562 141 V 1.912200 3.238263 142 V 1.917903 3.356940 143 V 1.939712 3.402701 144 V 1.947088 3.422976 145 V 1.963569 3.403001 146 V 2.018693 3.459541 147 V 2.031434 3.368005 148 V 2.044389 3.348657 149 V 2.065007 3.329853 150 V 2.087075 3.429045 151 V 2.122027 3.546768 152 V 2.165996 3.586768 153 V 2.199124 3.441600 154 V 2.226112 3.589043 155 V 2.255539 3.639895 156 V 2.263095 3.578567 157 V 2.285563 3.771124 158 V 2.308753 3.623528 159 V 2.327771 3.707694 160 V 2.364322 3.800164 161 V 2.484004 4.150688 162 V 2.525276 3.877795 163 V 2.580674 4.153580 164 V 2.614711 3.943887 165 V 2.633413 4.398039 166 V 2.693906 4.409433 167 V 2.704143 4.805704 168 V 2.749512 4.547280 169 V 2.785520 4.581599 170 V 2.799151 4.626809 171 V 2.819677 5.052258 172 V 2.932244 4.734421 173 V 3.111896 4.950778 174 V 3.365976 5.228888 175 V 3.711618 10.194260 176 V 3.761165 10.226088 177 V 3.949406 12.582159 178 V 4.067417 10.195964 179 V 4.108950 10.206038 180 V 4.150207 10.239771 181 V 4.184422 10.289015 182 V 4.234997 10.313615 183 V 4.359610 10.219955 184 V 4.389786 10.167194 185 V 4.703106 10.439617 Total kinetic energy from orbitals= 8.524615645047D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|15-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.658434904,-0.6556834729,-0.6195096482|C,0.7274849971,0.800376773 6,-0.6668115691|C,1.893632974,1.4454178209,-0.1200056682|C,2.925404083 3,0.7200622467,0.4024600282|C,2.8430699956,-0.7033547152,0.4653906921| C,1.7360036053,-1.3608799173,-0.0031743843|C,-0.5367424848,-1.31244839 52,-0.9628347026|C,-0.3617144186,1.5530697595,-1.0729152947|H,1.940427 367,2.5305466096,-0.1526031625|H,3.808322541,1.2220693049,0.787305255| H,3.6654233218,-1.2659282802,0.8982742282|H,1.6704818851,-2.4432287539 ,0.0638249582|H,-1.1381503742,-0.9758520429,-1.8019513949|H,-1.1376067 627,1.1734695325,-1.7245677159|S,-1.9831317472,-0.1401363962,0.4101748 161|O,-3.3554475375,-0.4604741484,-0.0305438275|O,-1.6323004681,-0.373 7298442,1.8228907049|H,-0.3580318686,2.6301482677,-0.9300452162|H,-0.6 239580126,-2.3769033491,-0.7553170987||Version=EM64W-G09RevD.01|State= 1-A|HF=-858.1910972|RMSD=3.522e-009|RMSF=7.695e-006|Dipole=1.8110411,0 .3808608,-0.9874287|Quadrupole=-4.3220915,7.2189077,-2.8968162,-1.7381 04,4.9525329,0.0610244|PG=C01 [X(C8H8O2S1)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 19 minutes 27.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 16:19:54 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=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:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.658434904,-0.6556834729,-0.6195096482 C,0,0.7274849971,0.8003767736,-0.6668115691 C,0,1.893632974,1.4454178209,-0.1200056682 C,0,2.9254040833,0.7200622467,0.4024600282 C,0,2.8430699956,-0.7033547152,0.4653906921 C,0,1.7360036053,-1.3608799173,-0.0031743843 C,0,-0.5367424848,-1.3124483952,-0.9628347026 C,0,-0.3617144186,1.5530697595,-1.0729152947 H,0,1.940427367,2.5305466096,-0.1526031625 H,0,3.808322541,1.2220693049,0.787305255 H,0,3.6654233218,-1.2659282802,0.8982742282 H,0,1.6704818851,-2.4432287539,0.0638249582 H,0,-1.1381503742,-0.9758520429,-1.8019513949 H,0,-1.1376067627,1.1734695325,-1.7245677159 S,0,-1.9831317472,-0.1401363962,0.4101748161 O,0,-3.3554475375,-0.4604741484,-0.0305438275 O,0,-1.6323004681,-0.3737298442,1.8228907049 H,0,-0.3580318686,2.6301482677,-0.9300452162 H,0,-0.6239580126,-2.3769033491,-0.7553170987 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4277 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4063 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4405 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3849 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3652 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4272 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3702 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3133 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.088 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.082 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.7741 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.5112 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.6453 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4765 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1247 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9053 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0755 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2341 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9905 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.3084 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2787 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.0768 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.6329 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2123 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2922 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.4888 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6728 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.3664 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9585 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3596 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.2423 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.3792 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 120.9706 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 98.616 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 118.5859 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 113.9705 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 109.419 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 123.3615 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 88.3487 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 119.8393 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 115.4296 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 122.4624 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 68.0718 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 64.7122 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.0984 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.8562 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 62.3218 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 121.07 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 118.0297 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 49.2176 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 88.7164 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 135.3442 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 99.4354 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 140.8895 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 118.2181 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5424 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.6395 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.8359 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.3459 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -3.6579 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9207 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.8204 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.7582 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 40.537 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -51.651 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -169.3945 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -150.4913 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 117.3207 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -0.4228 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.499 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.7338 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 173.7362 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -7.4966 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -25.2061 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 41.7257 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 168.775 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 162.7734 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -130.2948 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -3.2456 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -2.5253 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.4203 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 178.7387 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.3156 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.414 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.0352 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.4759 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0267 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 2.7461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -178.8658 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -177.8079 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.5802 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 49.5273 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 74.2572 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 166.8001 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -63.6277 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 174.0369 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -161.2333 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -68.6904 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 60.8819 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -49.3623 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -76.9025 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -146.6857 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 52.2032 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -174.2256 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 158.2341 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 88.4509 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -72.6602 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658435 -0.655683 -0.619510 2 6 0 0.727485 0.800377 -0.666812 3 6 0 1.893633 1.445418 -0.120006 4 6 0 2.925404 0.720062 0.402460 5 6 0 2.843070 -0.703355 0.465391 6 6 0 1.736004 -1.360880 -0.003174 7 6 0 -0.536742 -1.312448 -0.962835 8 6 0 -0.361714 1.553070 -1.072915 9 1 0 1.940427 2.530547 -0.152603 10 1 0 3.808323 1.222069 0.787305 11 1 0 3.665423 -1.265928 0.898274 12 1 0 1.670482 -2.443229 0.063825 13 1 0 -1.138150 -0.975852 -1.801951 14 1 0 -1.137607 1.173470 -1.724568 15 16 0 -1.983132 -0.140136 0.410175 16 8 0 -3.355448 -0.460474 -0.030544 17 8 0 -1.632300 -0.373730 1.822891 18 1 0 -0.358032 2.630148 -0.930045 19 1 0 -0.623958 -2.376903 -0.755317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458464 0.000000 3 C 2.487940 1.440478 0.000000 4 C 2.841874 2.445535 1.365160 0.000000 5 C 2.439654 2.831747 2.421021 1.427184 0.000000 6 C 1.427699 2.475592 2.813148 2.430953 1.370215 7 C 1.406293 2.479905 3.771328 4.240470 3.719403 8 C 2.474848 1.384855 2.450759 3.698078 4.210520 9 H 3.466060 2.174656 1.086626 2.134509 3.413912 10 H 3.927706 3.432760 2.130524 1.086122 2.177751 11 H 3.423163 3.917983 3.395222 2.176607 1.086343 12 H 2.164833 3.456016 3.899380 3.419929 2.136207 13 H 2.174487 2.814983 4.228853 4.924229 4.589685 14 H 2.791544 2.176376 3.440493 4.608458 4.915707 15 S 2.881651 3.064622 4.221893 4.983345 4.859268 16 O 4.061556 4.320292 5.585094 6.405486 6.223067 17 O 3.360400 3.625704 4.417731 4.897619 4.688326 18 H 3.453452 2.143759 2.670158 4.025537 4.827684 19 H 2.150715 3.453888 4.620825 4.850733 4.038710 6 7 8 9 10 6 C 0.000000 7 C 2.467523 0.000000 8 C 3.746448 2.872968 0.000000 9 H 3.899656 4.643432 2.665013 0.000000 10 H 3.404554 5.326008 4.578121 2.466693 0.000000 11 H 2.131733 4.596095 5.296242 4.300369 2.494567 12 H 1.086398 2.684126 4.625192 4.985795 4.304439 13 H 3.412419 1.085866 2.744047 4.949022 6.000225 14 H 4.200447 2.668532 1.082015 3.713088 5.547439 15 S 3.936120 2.313334 2.774076 4.779496 5.961441 16 O 5.170527 3.088709 3.755441 6.083370 7.404015 17 O 3.956571 3.137149 3.703058 5.010168 5.763627 18 H 4.601345 3.946781 1.086519 2.428426 4.721280 19 H 2.677208 1.087996 3.951497 5.569776 5.914169 11 12 13 14 15 11 H 0.000000 12 H 2.462140 0.000000 13 H 5.518123 3.677327 0.000000 14 H 5.991582 4.915711 2.150714 0.000000 15 S 5.780296 4.332792 2.511158 2.645297 0.000000 16 O 7.127699 5.403720 2.884425 3.233931 1.476516 17 O 5.451313 4.276156 3.707589 3.901667 1.474251 18 H 5.891550 5.553539 3.791048 1.833280 3.480175 19 H 4.729421 2.437180 1.822850 3.715970 2.865109 16 17 18 19 16 O 0.000000 17 O 2.532189 0.000000 18 H 4.398358 4.269157 0.000000 19 H 3.414533 3.417106 5.017152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670558 -0.460788 -0.776594 2 6 0 0.890469 0.931730 -0.402898 3 6 0 2.093211 1.262144 0.317667 4 6 0 3.022839 0.309192 0.619883 5 6 0 2.792432 -1.055225 0.270404 6 6 0 1.643921 -1.426289 -0.378226 7 6 0 -0.570585 -0.857068 -1.305922 8 6 0 -0.098206 1.883928 -0.586378 9 1 0 2.252354 2.299676 0.598659 10 1 0 3.936058 0.580632 1.141432 11 1 0 3.534295 -1.804625 0.531516 12 1 0 1.465039 -2.468902 -0.625655 13 1 0 -1.099370 -0.231600 -2.018860 14 1 0 -0.881554 1.793197 -1.327248 15 16 0 -1.944201 0.027847 0.331643 16 8 0 -3.322896 -0.000843 -0.196064 17 8 0 -1.677423 -0.635162 1.621086 18 1 0 0.010067 2.868612 -0.140063 19 1 0 -0.774957 -1.920234 -1.413838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616656 0.6431856 0.5967178 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.267170066202 -0.870763513219 -1.467550233342 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 1.267170066202 -0.870763513219 -1.467550233342 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 1.267170066202 -0.870763513219 -1.467550233342 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.267170066202 -0.870763513219 -1.467550233342 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.682742275430 1.760714815804 -0.761367752735 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 1.682742275430 1.760714815804 -0.761367752735 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 1.682742275430 1.760714815804 -0.761367752735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.682742275430 1.760714815804 -0.761367752735 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.955595219194 2.385106874875 0.600302924381 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 3.955595219194 2.385106874875 0.600302924381 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 3.955595219194 2.385106874875 0.600302924381 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.955595219194 2.385106874875 0.600302924381 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.712338588107 0.584287413750 1.171409309158 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 5.712338588107 0.584287413750 1.171409309158 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 5.712338588107 0.584287413750 1.171409309158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.712338588107 0.584287413750 1.171409309158 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 5.276932490380 -1.994085591132 0.510988570854 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 C5 Shell 18 SP 3 bf 62 - 65 5.276932490380 -1.994085591132 0.510988570854 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 C5 Shell 19 SP 1 bf 66 - 69 5.276932490380 -1.994085591132 0.510988570854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 5.276932490380 -1.994085591132 0.510988570854 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.106559845497 -2.695296361585 -0.714743720632 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 22 SP 3 bf 77 - 80 3.106559845497 -2.695296361585 -0.714743720632 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 23 SP 1 bf 81 - 84 3.106559845497 -2.695296361585 -0.714743720632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.106559845497 -2.695296361585 -0.714743720632 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.078249653140 -1.619624699668 -2.467835113866 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 26 SP 3 bf 92 - 95 -1.078249653140 -1.619624699668 -2.467835113866 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 27 SP 1 bf 96 - 99 -1.078249653140 -1.619624699668 -2.467835113866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.078249653140 -1.619624699668 -2.467835113866 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -0.185581692779 3.560107636870 -1.108093820503 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 C8 Shell 30 SP 3 bf 107 - 110 -0.185581692779 3.560107636870 -1.108093820503 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 C8 Shell 31 SP 1 bf 111 - 114 -0.185581692779 3.560107636870 -1.108093820503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -0.185581692779 3.560107636870 -1.108093820503 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 4.256332669657 4.345758727930 1.131302368651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 4.256332669657 4.345758727930 1.131302368651 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 7.438071677352 1.097236329243 2.156994417345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 7.438071677352 1.097236329243 2.156994417345 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 6.678850307475 -3.410247966720 1.004420199158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 6.678850307475 -3.410247966720 1.004420199158 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 2.768521671718 -4.665548522599 -1.182317497525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 2.768521671718 -4.665548522599 -1.182317497525 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -2.077507476663 -0.437659923828 -3.815093383843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -2.077507476663 -0.437659923828 -3.815093383843 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -1.665896051942 3.388650991636 -2.508136007374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -1.665896051942 3.388650991636 -2.508136007374 0.1612777588D+00 0.1000000000D+01 Atom S15 Shell 45 S 6 bf 133 - 133 -3.674006936420 0.052622340280 0.626713648454 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 S15 Shell 46 SP 6 bf 134 - 137 -3.674006936420 0.052622340280 0.626713648454 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 S15 Shell 47 SP 3 bf 138 - 141 -3.674006936420 0.052622340280 0.626713648454 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 S15 Shell 48 SP 1 bf 142 - 145 -3.674006936420 0.052622340280 0.626713648454 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S15 Shell 49 D 1 bf 146 - 151 -3.674006936420 0.052622340280 0.626713648454 0.6500000000D+00 0.1000000000D+01 Atom O16 Shell 50 S 6 bf 152 - 152 -6.279364351503 -0.001592172017 -0.370508193745 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 O16 Shell 51 SP 3 bf 153 - 156 -6.279364351503 -0.001592172017 -0.370508193745 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 O16 Shell 52 SP 1 bf 157 - 160 -6.279364351503 -0.001592172017 -0.370508193745 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 53 D 1 bf 161 - 166 -6.279364351503 -0.001592172017 -0.370508193745 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 54 S 6 bf 167 - 167 -3.169869635382 -1.200283027451 3.063407815051 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 55 SP 3 bf 168 - 171 -3.169869635382 -1.200283027451 3.063407815051 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 56 SP 1 bf 172 - 175 -3.169869635382 -1.200283027451 3.063407815051 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 57 D 1 bf 176 - 181 -3.169869635382 -1.200283027451 3.063407815051 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 0.019023342245 5.420891383073 -0.264680083184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 0.019023342245 5.420891383073 -0.264680083184 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 -1.464456095376 -3.628716321630 -2.671766338839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 -1.464456095376 -3.628716321630 -2.671766338839 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9916006348 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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\chel_B3LYP_TSopt.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=151355679. 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) = -858.191097197 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.84D+02 1.57D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 7.45D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.23D+00 1.61D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.72D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.82D-05 6.24D-04. 47 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.48D-08 2.05D-05. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.06D-11 5.30D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.65D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 121.53 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.03985 -19.15228 -19.15214 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21231 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04140 -6.04079 -6.03692 Alpha occ. eigenvalues -- -1.08127 -0.98939 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61759 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48664 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.44000 -0.43632 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31435 Alpha occ. eigenvalues -- -0.30065 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10850 -0.04961 -0.00111 0.02145 0.07545 Alpha virt. eigenvalues -- 0.08160 0.09453 0.10566 0.11943 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16146 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23508 0.25588 0.29689 0.30922 0.32487 Alpha virt. eigenvalues -- 0.32750 0.35881 0.39062 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47441 0.48592 0.50314 0.51744 Alpha virt. eigenvalues -- 0.55113 0.55595 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66453 0.66551 0.69675 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80604 0.81015 0.81239 0.82108 Alpha virt. eigenvalues -- 0.83086 0.83485 0.85048 0.87544 0.89609 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96035 0.97769 Alpha virt. eigenvalues -- 0.98909 1.01538 1.03054 1.04021 1.05436 Alpha virt. eigenvalues -- 1.07355 1.08344 1.09776 1.13588 1.15796 Alpha virt. eigenvalues -- 1.18304 1.19966 1.21525 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32760 1.38630 1.41555 1.43081 1.44988 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48760 1.50268 1.55480 Alpha virt. eigenvalues -- 1.67329 1.73411 1.77778 1.79123 1.80006 Alpha virt. eigenvalues -- 1.80817 1.81455 1.82113 1.84083 1.89119 Alpha virt. eigenvalues -- 1.89626 1.91220 1.91790 1.93971 1.94709 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03143 2.04439 2.06501 Alpha virt. eigenvalues -- 2.08707 2.12203 2.16600 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28556 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48400 2.52528 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69391 2.70414 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81968 2.93224 3.11190 3.36598 Alpha virt. eigenvalues -- 3.71162 3.76116 3.94941 4.06742 4.10895 Alpha virt. eigenvalues -- 4.15021 4.18442 4.23500 4.35961 4.38979 Alpha virt. eigenvalues -- 4.70311 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.03985 -19.15228 -19.15214 -10.23185 -10.23094 1 1 C 1S 0.00001 0.00002 -0.00001 0.02085 0.98866 2 2S 0.00006 0.00008 -0.00003 0.00113 0.04966 3 2PX 0.00001 -0.00003 0.00001 0.00000 -0.00014 4 2PY -0.00002 0.00001 -0.00004 -0.00006 0.00004 5 2PZ 0.00000 0.00004 0.00001 0.00006 0.00027 6 3S -0.00021 -0.00027 -0.00023 -0.00204 -0.01975 7 3PX 0.00026 0.00026 -0.00022 -0.00056 -0.00183 8 3PY 0.00030 0.00027 0.00032 0.00025 -0.00087 9 3PZ 0.00008 -0.00009 -0.00014 -0.00046 -0.00221 10 4XX -0.00001 0.00003 -0.00001 -0.00013 -0.00893 11 4YY 0.00001 0.00006 -0.00002 -0.00010 -0.00906 12 4ZZ 0.00001 0.00006 0.00000 -0.00015 -0.00918 13 4XY 0.00001 -0.00001 0.00002 0.00001 -0.00001 14 4XZ 0.00001 0.00001 -0.00002 0.00000 0.00014 15 4YZ 0.00001 0.00001 0.00001 0.00002 0.00001 16 2 C 1S 0.00002 0.00003 -0.00002 0.09839 0.07747 17 2S 0.00009 0.00009 -0.00005 0.00460 0.00354 18 2PX 0.00000 -0.00006 0.00004 0.00019 -0.00005 19 2PY 0.00000 -0.00004 0.00002 -0.00029 0.00029 20 2PZ 0.00000 0.00002 -0.00002 0.00013 0.00014 21 3S -0.00058 -0.00043 0.00012 0.00308 0.00525 22 3PX 0.00012 0.00042 -0.00001 -0.00136 0.00065 23 3PY 0.00012 0.00032 -0.00009 0.00073 -0.00389 24 3PZ 0.00005 0.00010 0.00019 -0.00072 -0.00045 25 4XX -0.00001 0.00006 -0.00004 -0.00113 -0.00086 26 4YY 0.00001 0.00004 -0.00003 -0.00117 -0.00113 27 4ZZ 0.00002 0.00007 -0.00005 -0.00102 -0.00088 28 4XY -0.00001 0.00001 0.00000 0.00012 -0.00003 29 4XZ 0.00000 0.00001 -0.00001 -0.00004 -0.00001 30 4YZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 31 3 C 1S 0.00000 0.00000 0.00000 0.00103 0.00091 32 2S -0.00001 0.00001 0.00001 -0.00008 0.00004 33 2PX -0.00001 0.00001 -0.00001 0.00007 0.00005 34 2PY -0.00001 0.00000 0.00000 -0.00004 0.00004 35 2PZ 0.00000 0.00001 0.00000 0.00001 0.00003 36 3S 0.00004 -0.00030 -0.00012 -0.00012 -0.00204 37 3PX -0.00004 0.00001 0.00010 -0.00081 -0.00041 38 3PY 0.00000 0.00007 0.00005 0.00074 0.00172 39 3PZ -0.00002 0.00009 0.00000 -0.00012 0.00017 40 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 41 4YY 0.00000 0.00000 0.00000 -0.00003 0.00001 42 4ZZ 0.00000 -0.00001 0.00001 -0.00007 -0.00003 43 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 44 4XZ 0.00000 -0.00001 0.00001 0.00002 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00017 47 2S 0.00000 -0.00001 0.00000 -0.00011 -0.00022 48 2PX 0.00000 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1S 0.53216 122 2S 0.32567 123 10 H 1S 0.53186 124 2S 0.32334 125 11 H 1S 0.53195 126 2S 0.32113 127 12 H 1S 0.53197 128 2S 0.32405 129 13 H 1S 0.52377 130 2S 0.27422 131 14 H 1S 0.52779 132 2S 0.28246 133 15 S 1S 1.99864 134 2S 1.98952 135 2PX 1.98851 136 2PY 1.98891 137 2PZ 1.98810 138 3S 1.45524 139 3PX 0.86268 140 3PY 0.86405 141 3PZ 0.82035 142 4S 0.38161 143 4PX 0.11326 144 4PY 0.26248 145 4PZ 0.12966 146 5XX 0.03655 147 5YY 0.00527 148 5ZZ 0.03742 149 5XY 0.06168 150 5XZ 0.11454 151 5YZ 0.06242 152 16 O 1S 1.99279 153 2S 0.93393 154 2PX 0.90432 155 2PY 0.94515 156 2PZ 0.97927 157 3S 0.98702 158 3PX 0.43985 159 3PY 0.65329 160 3PZ 0.63661 161 4XX 0.01223 162 4YY -0.00916 163 4ZZ -0.00671 164 4XY 0.00822 165 4XZ 0.00868 166 4YZ 0.00114 167 17 O 1S 1.99280 168 2S 0.93536 169 2PX 1.02163 170 2PY 0.91958 171 2PZ 0.88764 172 3S 0.98640 173 3PX 0.67109 174 3PY 0.59279 175 3PZ 0.45380 176 4XX -0.00989 177 4YY -0.00309 178 4ZZ 0.01141 179 4XY 0.00220 180 4XZ 0.00688 181 4YZ 0.00790 182 18 H 1S 0.52580 183 2S 0.29893 184 19 H 1S 0.52264 185 2S 0.28956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745170 0.457110 -0.018963 -0.037691 -0.017252 0.465967 2 C 0.457110 4.674068 0.447396 -0.016162 -0.037081 -0.016310 3 C -0.018963 0.447396 4.998464 0.560789 -0.026104 -0.057145 4 C -0.037691 -0.016162 0.560789 4.878690 0.480711 -0.026166 5 C -0.017252 -0.037081 -0.026104 0.480711 4.881667 0.553951 6 C 0.465967 -0.016310 -0.057145 -0.026166 0.553951 4.978375 7 C 0.400685 -0.072357 0.011358 -0.000323 0.007679 -0.075223 8 C -0.067484 0.479418 -0.076581 0.008073 -0.000242 0.011423 9 H 0.004797 -0.041136 0.356731 -0.041991 0.004573 0.000397 10 H 0.000791 0.003549 -0.036729 0.359015 -0.040930 0.004279 11 H 0.003726 0.000819 0.004367 -0.041152 0.358155 -0.036739 12 H -0.038446 0.004971 0.000425 0.004468 -0.042281 0.356469 13 H -0.021656 -0.004714 -0.000055 0.000004 -0.000192 0.003237 14 H -0.009761 -0.016883 0.004384 -0.000205 0.000006 -0.000130 15 S -0.041930 -0.026378 -0.001895 0.000038 0.000252 -0.000667 16 O 0.001679 0.000624 0.000001 0.000000 0.000000 0.000001 17 O 0.003342 0.002284 0.000114 -0.000006 -0.000042 0.000814 18 H 0.004090 -0.022475 -0.006399 0.000145 0.000020 -0.000186 19 H -0.024607 0.003452 -0.000172 0.000017 0.000181 -0.004167 7 8 9 10 11 12 1 C 0.400685 -0.067484 0.004797 0.000791 0.003726 -0.038446 2 C -0.072357 0.479418 -0.041136 0.003549 0.000819 0.004971 3 C 0.011358 -0.076581 0.356731 -0.036729 0.004367 0.000425 4 C -0.000323 0.008073 -0.041991 0.359015 -0.041152 0.004468 5 C 0.007679 -0.000242 0.004573 -0.040930 0.358155 -0.042281 6 C -0.075223 0.011423 0.000397 0.004279 -0.036739 0.356469 7 C 5.642404 -0.050314 -0.000151 0.000008 -0.000203 -0.009793 8 C -0.050314 5.379337 -0.009371 -0.000210 0.000009 -0.000165 9 H -0.000151 -0.009371 0.583301 -0.005617 -0.000177 0.000016 10 H 0.000008 -0.000210 -0.005617 0.575963 -0.004741 -0.000171 11 H -0.000203 0.000009 -0.000177 -0.004741 0.574653 -0.005620 12 H -0.009793 -0.000165 0.000016 -0.000171 -0.005620 0.579861 13 H 0.344192 0.001082 -0.000003 0.000000 0.000002 0.000031 14 H 0.007014 0.344044 0.000027 0.000002 0.000000 -0.000005 15 S 0.036683 0.078433 0.000009 0.000001 -0.000002 0.000048 16 O -0.015063 -0.004873 0.000000 0.000000 0.000000 0.000001 17 O -0.017001 -0.005769 0.000000 0.000000 0.000000 -0.000004 18 H 0.000501 0.357030 0.006428 -0.000013 0.000000 0.000002 19 H 0.354779 0.000709 0.000002 0.000000 -0.000013 0.006207 13 14 15 16 17 18 1 C -0.021656 -0.009761 -0.041930 0.001679 0.003342 0.004090 2 C -0.004714 -0.016883 -0.026378 0.000624 0.002284 -0.022475 3 C -0.000055 0.004384 -0.001895 0.000001 0.000114 -0.006399 4 C 0.000004 -0.000205 0.000038 0.000000 -0.000006 0.000145 5 C -0.000192 0.000006 0.000252 0.000000 -0.000042 0.000020 6 C 0.003237 -0.000130 -0.000667 0.000001 0.000814 -0.000186 7 C 0.344192 0.007014 0.036683 -0.015063 -0.017001 0.000501 8 C 0.001082 0.344044 0.078433 -0.004873 -0.005769 0.357030 9 H -0.000003 0.000027 0.000009 0.000000 0.000000 0.006428 10 H 0.000000 0.000002 0.000001 0.000000 0.000000 -0.000013 11 H 0.000002 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000031 -0.000005 0.000048 0.000001 -0.000004 0.000002 13 H 0.528282 0.006509 -0.032960 0.004323 0.001107 -0.000119 14 H 0.006509 0.530195 -0.022419 0.002599 0.000456 -0.035443 15 S -0.032960 -0.022419 14.647621 0.248443 0.274782 0.001049 16 O 0.004323 0.002599 0.248443 8.288360 -0.039486 -0.000027 17 O 0.001107 0.000456 0.274782 -0.039486 8.256498 -0.000071 18 H -0.000119 -0.035443 0.001049 -0.000027 -0.000071 0.520202 19 H -0.031082 -0.000144 -0.000231 0.000039 -0.000495 -0.000001 19 1 C -0.024607 2 C 0.003452 3 C -0.000172 4 C 0.000017 5 C 0.000181 6 C -0.004167 7 C 0.354779 8 C 0.000709 9 H 0.000002 10 H 0.000000 11 H -0.000013 12 H 0.006207 13 H -0.031082 14 H -0.000144 15 S -0.000231 16 O 0.000039 17 O -0.000495 18 H -0.000001 19 H 0.507729 Mulliken charges: 1 1 C 0.190432 2 C 0.179804 3 C -0.159986 4 C -0.128254 5 C -0.123072 6 C -0.158178 7 C -0.564873 8 C -0.444549 9 H 0.142165 10 H 0.144803 11 H 0.146916 12 H 0.143984 13 H 0.202011 14 H 0.189753 15 S 0.839124 16 O -0.486620 17 O -0.476521 18 H 0.175265 19 H 0.187796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190432 2 C 0.179804 3 C -0.017821 4 C 0.016549 5 C 0.023844 6 C -0.014195 7 C -0.175065 8 C -0.079530 15 S 0.839124 16 O -0.486620 17 O -0.476521 APT charges: 1 1 C 0.092295 2 C -0.071509 3 C 0.010291 4 C -0.010598 5 C 0.083888 6 C -0.099018 7 C -0.223641 8 C 0.077855 9 H 0.024342 10 H 0.021882 11 H 0.023472 12 H 0.024287 13 H 0.040274 14 H 0.023331 15 S 1.371039 16 O -0.815765 17 O -0.658952 18 H 0.041524 19 H 0.045004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092295 2 C -0.071509 3 C 0.034633 4 C 0.011285 5 C 0.107360 6 C -0.074731 7 C -0.138364 8 C 0.142710 15 S 1.371039 16 O -0.815765 17 O -0.658952 Electronic spatial extent (au): = 1985.4311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7773 Y= 1.1296 Z= -2.0803 Tot= 5.3316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5928 YY= -61.6428 ZZ= -73.5411 XY= -2.5070 XZ= 6.0577 YZ= 3.1241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6673 YY= 9.2828 ZZ= -2.6155 XY= -2.5070 XZ= 6.0577 YZ= 3.1241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.1500 YYY= 0.4597 ZZZ= -2.0753 XYY= -2.2662 XXY= -1.1803 XXZ= 13.8060 XZZ= -7.7398 YZZ= 2.9613 YYZ= 0.1634 XYZ= -1.7698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6956 YYYY= -465.1032 ZZZZ= -330.0678 XXXY= -16.6274 XXXZ= 30.9940 YYYX= -0.5387 YYYZ= 9.2772 ZZZX= 10.7284 ZZZY= 0.0621 XXYY= -351.7570 XXZZ= -349.2572 YYZZ= -141.6424 XXYZ= 8.0718 YYXZ= 8.1692 ZZXY= -4.0508 N-N= 6.809916006348D+02 E-N=-3.378146116579D+03 KE= 8.524615639610D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.039850 120.980663 2 O -19.152277 29.029903 3 O -19.152144 29.030121 4 O -10.231849 15.880678 5 O -10.230937 15.881451 6 O -10.228742 15.883089 7 O -10.224173 15.882979 8 O -10.215961 15.879045 9 O -10.214695 15.878610 10 O -10.212314 15.882662 11 O -10.211814 15.881323 12 O -8.077434 18.517326 13 O -6.041401 17.500838 14 O -6.040792 17.527297 15 O -6.036920 17.518866 16 O -1.081267 2.738414 17 O -0.989395 2.939813 18 O -0.885363 1.481599 19 O -0.807936 1.538607 20 O -0.793077 1.574555 21 O -0.720906 1.602735 22 O -0.684807 1.519838 23 O -0.617595 1.377533 24 O -0.602835 2.680503 25 O -0.589526 1.652298 26 O -0.526279 1.086589 27 O -0.508309 1.238052 28 O -0.486642 1.384996 29 O -0.453531 1.769034 30 O -0.448592 1.612032 31 O -0.444870 1.463597 32 O -0.439998 1.839560 33 O -0.436320 2.249278 34 O -0.430797 1.172234 35 O -0.420158 1.361373 36 O -0.384670 1.207793 37 O -0.375690 1.475016 38 O -0.359673 1.389452 39 O -0.316993 1.553951 40 O -0.314351 2.258869 41 O -0.300647 2.346535 42 O -0.298831 1.208486 43 O -0.264536 1.904637 44 O -0.222635 1.448549 45 V -0.108502 1.821514 46 V -0.049614 2.133901 47 V -0.001105 1.444134 48 V 0.021455 1.781679 49 V 0.075449 1.236836 50 V 0.081604 1.138589 51 V 0.094534 2.157404 52 V 0.105656 1.013298 53 V 0.119427 1.611582 54 V 0.137123 1.284230 55 V 0.146876 1.703782 56 V 0.153120 1.140357 57 V 0.161455 1.186672 58 V 0.184280 1.252119 59 V 0.202264 1.394400 60 V 0.235077 1.756163 61 V 0.255880 1.714295 62 V 0.296894 1.577379 63 V 0.309225 1.617790 64 V 0.324866 2.288224 65 V 0.327495 1.736123 66 V 0.358810 1.666532 67 V 0.390620 2.051849 68 V 0.415937 2.602532 69 V 0.456644 2.259290 70 V 0.469965 1.796638 71 V 0.474405 2.715650 72 V 0.485917 1.951504 73 V 0.503137 1.991528 74 V 0.517438 2.116858 75 V 0.551128 2.136378 76 V 0.555946 2.123270 77 V 0.570203 2.275495 78 V 0.580567 1.735034 79 V 0.582191 2.278516 80 V 0.601852 2.189919 81 V 0.614630 2.147658 82 V 0.617569 2.321776 83 V 0.623514 2.254172 84 V 0.643627 2.301089 85 V 0.664535 2.605912 86 V 0.665505 2.392217 87 V 0.696754 2.252088 88 V 0.711242 2.429896 89 V 0.764789 2.490703 90 V 0.793154 2.435674 91 V 0.806038 2.681709 92 V 0.810147 2.831751 93 V 0.812392 2.622000 94 V 0.821083 2.718974 95 V 0.830863 2.622157 96 V 0.834849 2.676417 97 V 0.850479 2.620516 98 V 0.875437 2.448736 99 V 0.896094 2.580077 100 V 0.917304 2.619199 101 V 0.927397 2.624583 102 V 0.942106 2.652288 103 V 0.960348 2.564125 104 V 0.977692 2.979997 105 V 0.989094 2.567407 106 V 1.015379 2.702992 107 V 1.030536 2.576987 108 V 1.040209 3.122034 109 V 1.054362 3.200091 110 V 1.073546 2.294875 111 V 1.083440 3.045424 112 V 1.097759 2.710868 113 V 1.135880 2.610193 114 V 1.157956 2.607798 115 V 1.183036 2.476797 116 V 1.199656 4.103560 117 V 1.215253 2.554195 118 V 1.241021 2.585288 119 V 1.278673 2.657933 120 V 1.327599 2.483408 121 V 1.386302 2.680625 122 V 1.415554 2.653611 123 V 1.430808 2.600695 124 V 1.449880 2.697355 125 V 1.456383 2.625990 126 V 1.464651 2.684746 127 V 1.487601 2.673492 128 V 1.502680 2.761995 129 V 1.554803 2.757293 130 V 1.673287 2.915666 131 V 1.734112 3.159068 132 V 1.777778 3.009989 133 V 1.791229 2.844291 134 V 1.800058 2.885913 135 V 1.808167 2.876809 136 V 1.814548 2.988844 137 V 1.821132 2.897010 138 V 1.840829 3.176624 139 V 1.891192 3.170055 140 V 1.896259 3.170562 141 V 1.912200 3.238263 142 V 1.917903 3.356940 143 V 1.939712 3.402701 144 V 1.947088 3.422976 145 V 1.963569 3.403001 146 V 2.018693 3.459541 147 V 2.031434 3.368005 148 V 2.044389 3.348657 149 V 2.065007 3.329853 150 V 2.087075 3.429045 151 V 2.122027 3.546769 152 V 2.165996 3.586768 153 V 2.199124 3.441600 154 V 2.226112 3.589043 155 V 2.255539 3.639895 156 V 2.263095 3.578567 157 V 2.285563 3.771123 158 V 2.308753 3.623528 159 V 2.327771 3.707694 160 V 2.364322 3.800164 161 V 2.484004 4.150688 162 V 2.525276 3.877795 163 V 2.580674 4.153580 164 V 2.614711 3.943887 165 V 2.633413 4.398039 166 V 2.693906 4.409433 167 V 2.704143 4.805704 168 V 2.749512 4.547280 169 V 2.785520 4.581599 170 V 2.799151 4.626809 171 V 2.819677 5.052258 172 V 2.932244 4.734421 173 V 3.111896 4.950778 174 V 3.365976 5.228888 175 V 3.711618 10.194260 176 V 3.761165 10.226088 177 V 3.949406 12.582159 178 V 4.067417 10.195964 179 V 4.108950 10.206038 180 V 4.150207 10.239771 181 V 4.184422 10.289015 182 V 4.234997 10.313615 183 V 4.359610 10.219955 184 V 4.389786 10.167194 185 V 4.703106 10.439617 Total kinetic energy from orbitals= 8.524615639610D+02 Exact polarizability: 176.135 0.220 114.827 13.471 3.075 73.641 Approx polarizability: 354.077 9.032 224.998 26.165 0.800 140.405 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 --- -221.2053 -5.6040 -4.3629 -1.9563 -0.0010 0.0014 Low frequencies --- 0.0024 50.9961 60.8783 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 58.7822820 27.9073564 15.5254773 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 -- -221.2052 50.9958 60.8745 Red. masses -- 6.4270 8.5978 5.2871 Frc consts -- 0.1853 0.0132 0.0115 IR Inten -- 4.9183 1.2743 7.1662 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.08 -0.06 0.06 -0.06 -0.06 0.07 0.11 2 6 0.05 0.06 -0.06 -0.01 0.04 -0.04 0.07 0.08 0.00 3 6 0.07 0.01 -0.01 -0.06 -0.03 0.07 0.16 0.04 -0.14 4 6 0.01 0.01 0.04 -0.15 -0.09 0.16 0.10 -0.01 -0.12 5 6 -0.02 -0.03 0.04 -0.19 -0.07 0.13 -0.06 -0.02 0.04 6 6 0.02 -0.01 0.02 -0.15 0.00 0.02 -0.14 0.02 0.15 7 6 0.24 -0.04 -0.32 -0.07 0.13 -0.11 -0.14 0.14 0.20 8 6 0.24 0.15 -0.18 0.05 0.09 -0.11 0.13 0.14 0.00 9 1 0.08 0.01 -0.03 -0.02 -0.04 0.09 0.28 0.06 -0.25 10 1 0.00 -0.02 0.06 -0.18 -0.14 0.26 0.17 -0.04 -0.23 11 1 -0.03 -0.03 0.08 -0.27 -0.12 0.21 -0.11 -0.07 0.06 12 1 0.02 -0.01 0.00 -0.19 0.01 0.00 -0.25 0.01 0.27 13 1 0.00 0.12 0.01 0.00 0.15 -0.13 -0.02 0.11 0.08 14 1 0.00 0.05 0.10 0.08 0.12 -0.14 0.02 0.11 0.12 15 16 -0.15 0.01 0.14 0.06 0.03 -0.07 -0.03 -0.01 0.01 16 8 -0.11 -0.09 0.07 -0.03 -0.28 0.18 0.03 -0.16 -0.13 17 8 -0.12 -0.07 0.08 0.44 0.12 -0.10 -0.03 -0.19 -0.08 18 1 0.40 0.21 -0.33 0.06 0.08 -0.10 0.24 0.16 -0.09 19 1 0.26 -0.03 -0.42 -0.11 0.14 -0.13 -0.21 0.15 0.25 4 5 6 A A A Frequencies -- 96.1041 164.3681 198.1790 Red. masses -- 9.4366 8.4659 3.9776 Frc consts -- 0.0514 0.1348 0.0920 IR Inten -- 0.3421 0.9915 5.4722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.02 -0.05 0.17 -0.02 -0.03 0.07 2 6 -0.02 0.01 -0.12 0.00 -0.05 0.16 0.01 -0.01 0.01 3 6 -0.04 0.07 -0.12 0.08 0.00 0.02 -0.07 -0.03 0.16 4 6 -0.09 0.08 0.05 0.19 0.05 -0.16 -0.03 0.00 0.10 5 6 -0.11 0.04 0.21 0.15 0.02 -0.03 0.10 0.04 -0.14 6 6 -0.06 0.00 0.14 0.04 -0.03 0.18 0.08 0.01 -0.10 7 6 0.02 -0.04 -0.08 0.10 -0.04 -0.04 -0.09 -0.04 0.21 8 6 -0.06 -0.03 -0.12 0.00 -0.05 0.14 0.13 0.04 -0.25 9 1 -0.03 0.10 -0.23 0.09 0.01 -0.03 -0.15 -0.04 0.27 10 1 -0.12 0.11 0.09 0.29 0.10 -0.36 -0.08 -0.01 0.20 11 1 -0.17 0.05 0.38 0.20 0.05 -0.12 0.19 0.07 -0.30 12 1 -0.07 -0.02 0.24 0.02 -0.05 0.26 0.16 0.02 -0.20 13 1 0.03 -0.06 -0.11 0.26 -0.03 -0.15 -0.07 -0.12 0.12 14 1 -0.11 -0.09 -0.06 0.07 -0.02 0.07 0.16 -0.05 -0.27 15 16 0.09 -0.04 0.02 -0.17 0.02 -0.16 -0.04 0.05 0.01 16 8 0.03 0.41 0.18 -0.31 0.05 0.22 -0.05 0.02 0.03 17 8 0.10 -0.42 -0.17 0.15 0.03 -0.22 0.03 -0.10 -0.08 18 1 -0.06 -0.01 -0.17 0.00 -0.05 0.14 0.14 0.10 -0.38 19 1 0.01 -0.04 -0.03 0.11 -0.04 -0.08 -0.09 -0.05 0.29 7 8 9 A A A Frequencies -- 296.4944 355.0284 385.1083 Red. masses -- 4.8643 6.3765 2.8834 Frc consts -- 0.2519 0.4735 0.2520 IR Inten -- 2.8007 19.5608 3.2335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.13 -0.02 -0.14 -0.06 0.05 -0.04 0.01 2 6 -0.14 -0.04 0.15 -0.06 -0.11 -0.06 0.04 -0.06 0.01 3 6 -0.16 -0.03 0.17 -0.06 -0.02 -0.11 0.03 0.01 -0.01 4 6 0.01 0.04 -0.17 -0.05 0.06 0.04 0.03 0.02 0.02 5 6 0.01 0.02 -0.13 0.02 0.04 0.06 0.04 0.01 0.04 6 6 -0.13 -0.06 0.19 0.11 -0.05 -0.05 0.06 -0.05 0.00 7 6 0.06 -0.01 -0.17 -0.01 -0.15 -0.02 -0.03 0.26 -0.03 8 6 -0.01 0.02 -0.09 0.00 -0.01 0.22 -0.09 -0.21 -0.08 9 1 -0.23 -0.04 0.26 -0.13 0.01 -0.20 0.01 0.03 -0.05 10 1 0.11 0.08 -0.36 -0.10 0.13 0.09 0.03 0.03 0.01 11 1 0.12 0.07 -0.29 0.05 0.09 0.11 0.05 0.03 0.06 12 1 -0.18 -0.08 0.30 0.24 -0.07 -0.09 0.10 -0.05 -0.01 13 1 0.07 0.12 -0.06 -0.04 -0.15 0.00 0.16 0.50 0.04 14 1 0.00 -0.02 -0.09 -0.19 0.19 0.40 0.00 -0.37 -0.16 15 16 0.07 0.05 0.05 -0.05 0.26 0.10 -0.02 0.06 0.04 16 8 0.14 0.00 -0.10 0.04 -0.12 -0.13 -0.01 -0.05 0.01 17 8 0.06 -0.03 0.01 0.12 -0.11 -0.13 -0.03 -0.03 0.00 18 1 0.06 0.08 -0.23 0.23 -0.09 0.34 -0.24 -0.14 -0.21 19 1 0.03 0.01 -0.29 -0.13 -0.15 0.15 -0.25 0.33 -0.29 10 11 12 A A A Frequencies -- 427.0611 469.4210 501.2568 Red. masses -- 2.8612 3.2742 4.8906 Frc consts -- 0.3075 0.4251 0.7240 IR Inten -- 4.7667 8.3346 4.2401 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.02 -0.07 -0.03 0.20 -0.08 0.01 -0.16 2 6 0.00 0.13 0.05 -0.12 -0.01 0.17 0.06 -0.10 0.14 3 6 0.08 0.02 0.03 0.04 0.04 -0.14 0.08 0.03 0.14 4 6 0.01 -0.10 -0.03 -0.08 -0.02 0.05 0.19 0.10 -0.03 5 6 -0.04 -0.10 -0.01 -0.03 -0.04 0.05 -0.14 0.12 0.09 6 6 -0.04 0.04 -0.03 0.08 -0.02 -0.12 -0.05 0.11 -0.11 7 6 0.14 -0.09 0.03 0.03 0.01 -0.01 -0.15 -0.09 -0.05 8 6 -0.17 -0.06 -0.06 -0.01 0.06 -0.03 0.12 -0.14 -0.02 9 1 0.22 -0.01 0.05 0.24 0.09 -0.45 -0.01 0.07 0.05 10 1 0.05 -0.15 -0.06 -0.03 0.00 -0.05 0.31 0.01 -0.22 11 1 -0.08 -0.15 -0.01 0.06 0.01 -0.05 -0.31 0.00 0.24 12 1 -0.16 0.08 -0.10 0.23 0.03 -0.46 0.04 0.08 -0.01 13 1 -0.04 -0.30 -0.02 0.08 0.16 0.09 -0.35 -0.19 0.00 14 1 -0.06 -0.35 -0.14 -0.10 -0.04 0.08 0.25 -0.29 -0.14 15 16 -0.02 0.08 0.04 -0.03 -0.06 0.01 -0.07 -0.04 0.05 16 8 0.01 -0.03 -0.04 0.01 0.07 -0.09 -0.01 0.07 -0.13 17 8 0.03 -0.04 -0.04 0.11 0.03 0.03 0.13 0.01 0.04 18 1 -0.48 0.03 -0.18 0.15 0.17 -0.31 -0.06 -0.11 -0.06 19 1 0.35 -0.14 0.23 0.04 0.03 -0.23 0.01 -0.12 -0.03 13 14 15 A A A Frequencies -- 504.9548 526.6704 597.3728 Red. masses -- 5.7113 3.8456 6.2464 Frc consts -- 0.8580 0.6285 1.3133 IR Inten -- 52.0118 10.2463 2.5975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.16 -0.01 0.11 0.16 -0.05 0.03 2 6 -0.10 -0.06 0.22 0.10 -0.02 0.01 0.16 -0.01 0.04 3 6 -0.01 0.01 0.02 0.16 0.08 -0.07 -0.03 0.29 0.07 4 6 0.04 0.03 -0.10 -0.01 0.02 0.21 -0.23 0.09 -0.13 5 6 -0.11 0.00 0.15 -0.03 0.11 -0.17 -0.25 0.04 -0.11 6 6 0.06 0.02 -0.16 -0.13 0.05 0.05 -0.09 -0.27 -0.11 7 6 -0.02 -0.06 -0.02 -0.04 -0.08 -0.12 0.16 0.02 0.13 8 6 0.05 0.04 -0.04 0.03 -0.13 0.05 0.14 -0.11 0.07 9 1 0.11 0.07 -0.25 0.13 0.11 -0.16 -0.08 0.28 0.14 10 1 0.21 0.07 -0.40 -0.06 -0.13 0.37 -0.17 -0.17 -0.12 11 1 -0.18 -0.02 0.28 0.08 0.10 -0.52 -0.11 0.24 0.08 12 1 0.17 0.04 -0.32 0.01 0.06 -0.08 -0.14 -0.27 -0.05 13 1 -0.06 -0.10 -0.02 -0.01 -0.16 -0.22 0.15 0.00 0.13 14 1 0.22 0.06 -0.23 -0.05 -0.31 0.17 0.11 -0.09 0.11 15 16 0.13 0.09 -0.07 0.05 0.03 -0.02 -0.01 -0.01 -0.01 16 8 0.05 -0.13 0.22 0.03 -0.04 0.06 -0.02 0.01 0.00 17 8 -0.25 -0.03 -0.08 -0.07 0.00 -0.02 0.01 0.01 -0.01 18 1 0.06 0.06 -0.10 0.00 -0.04 -0.13 0.17 -0.12 0.08 19 1 0.04 -0.07 -0.02 0.04 -0.10 -0.05 0.19 0.02 0.14 16 17 18 A A A Frequencies -- 702.9352 756.6155 764.9008 Red. masses -- 1.0885 1.8949 3.8130 Frc consts -- 0.3169 0.6391 1.3144 IR Inten -- 4.3531 10.0464 2.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.10 -0.03 0.18 0.02 0.14 0.09 2 6 -0.02 0.00 0.01 0.05 0.03 -0.11 0.01 -0.15 -0.04 3 6 0.00 -0.01 0.00 0.02 0.00 0.00 -0.14 -0.18 -0.09 4 6 0.03 0.01 -0.04 0.07 0.02 -0.07 -0.05 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.06 0.04 0.01 6 6 0.02 0.01 -0.03 0.03 0.02 -0.08 -0.07 0.23 0.00 7 6 0.00 0.01 0.00 0.00 -0.05 0.01 0.16 0.08 0.08 8 6 -0.02 -0.02 0.04 -0.01 0.00 -0.01 0.11 -0.16 0.02 9 1 -0.14 -0.06 0.26 -0.21 -0.08 0.43 -0.25 -0.14 -0.19 10 1 -0.08 -0.03 0.17 -0.12 -0.07 0.30 -0.06 0.16 -0.11 11 1 -0.10 -0.04 0.19 -0.20 -0.06 0.30 -0.11 -0.06 -0.16 12 1 -0.06 -0.01 0.10 -0.02 0.01 0.02 -0.12 0.30 -0.19 13 1 0.04 -0.05 -0.09 0.00 0.18 0.22 0.19 -0.05 -0.06 14 1 -0.33 -0.25 0.41 0.01 0.08 -0.05 0.13 0.01 -0.01 15 16 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 16 8 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.32 0.21 -0.53 -0.13 -0.08 0.20 0.35 -0.20 0.04 19 1 -0.06 0.01 0.13 0.18 -0.03 -0.50 0.41 0.04 0.11 19 20 21 A A A Frequencies -- 767.2851 840.4371 873.5557 Red. masses -- 1.7571 1.2759 1.4314 Frc consts -- 0.6095 0.5310 0.6436 IR Inten -- 12.8516 4.0960 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.08 0.01 0.00 -0.05 -0.02 -0.02 0.08 2 6 -0.07 -0.05 0.15 0.00 0.01 -0.05 0.01 0.00 -0.05 3 6 0.03 0.00 -0.11 -0.01 -0.02 0.06 -0.03 -0.02 0.08 4 6 -0.04 -0.01 0.03 0.00 0.00 0.06 0.00 -0.01 0.05 5 6 0.06 0.02 -0.10 -0.02 0.01 -0.01 0.01 0.03 -0.07 6 6 0.00 0.02 0.00 -0.01 0.01 0.01 0.03 0.01 -0.10 7 6 0.01 -0.01 0.04 0.01 -0.03 0.08 0.02 0.01 -0.03 8 6 0.02 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.02 9 1 -0.04 -0.01 -0.01 0.15 0.05 -0.26 0.22 0.07 -0.40 10 1 -0.21 -0.04 0.35 0.20 0.04 -0.31 0.15 0.01 -0.20 11 1 -0.17 -0.06 0.33 0.02 0.00 -0.14 -0.24 -0.06 0.37 12 1 -0.29 -0.05 0.52 -0.05 -0.01 0.10 -0.26 -0.07 0.46 13 1 -0.14 0.07 0.23 -0.20 0.19 0.44 0.26 -0.04 -0.25 14 1 0.20 0.05 -0.20 -0.24 -0.06 0.25 -0.08 0.06 0.05 15 16 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.02 18 1 -0.01 0.00 0.00 0.11 0.04 -0.13 -0.01 -0.04 0.09 19 1 0.18 -0.01 -0.26 0.22 -0.02 -0.49 -0.14 0.02 0.20 22 23 24 A A A Frequencies -- 880.4117 930.9862 967.1932 Red. masses -- 3.9024 1.2993 1.2833 Frc consts -- 1.7822 0.6635 0.7073 IR Inten -- 0.6764 17.0228 19.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 -0.03 0.00 0.00 -0.02 -0.02 0.01 0.01 2 6 -0.12 -0.05 0.00 -0.03 -0.02 0.06 0.01 0.01 -0.02 3 6 0.07 -0.11 -0.03 0.00 -0.01 0.00 -0.03 -0.02 0.07 4 6 0.23 0.05 0.10 0.01 0.01 -0.02 0.02 0.02 -0.05 5 6 -0.20 0.16 -0.06 0.00 -0.01 -0.01 0.03 0.01 -0.06 6 6 -0.10 -0.10 -0.02 -0.01 0.01 0.02 -0.03 -0.01 0.07 7 6 0.15 0.02 0.08 0.01 0.02 0.01 0.04 0.00 -0.03 8 6 -0.13 0.08 -0.06 0.08 0.02 -0.11 -0.01 -0.02 0.03 9 1 -0.16 -0.11 0.09 0.01 0.00 -0.04 0.21 0.07 -0.38 10 1 0.20 -0.17 0.28 -0.09 0.00 0.15 -0.17 -0.04 0.32 11 1 -0.24 0.05 -0.25 -0.03 -0.03 0.04 -0.20 -0.07 0.36 12 1 0.14 -0.10 -0.15 0.03 0.03 -0.08 0.22 0.05 -0.37 13 1 0.32 0.15 0.08 0.00 0.01 0.02 -0.30 0.08 0.31 14 1 -0.14 0.37 -0.11 -0.46 -0.21 0.51 0.07 0.01 -0.07 15 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 18 1 0.06 0.02 0.04 -0.37 -0.20 0.47 0.07 0.02 -0.08 19 1 -0.13 0.07 0.20 -0.02 0.02 0.06 -0.18 0.03 0.20 25 26 27 A A A Frequencies -- 982.6632 986.6016 995.9727 Red. masses -- 1.2896 1.6263 1.7582 Frc consts -- 0.7337 0.9327 1.0276 IR Inten -- 55.7670 17.2551 1.0759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.03 0.05 0.03 0.03 -0.04 -0.03 2 6 0.01 0.03 0.00 -0.05 -0.05 -0.01 -0.02 -0.01 0.02 3 6 0.00 -0.05 -0.06 0.05 0.10 0.00 0.04 0.09 0.03 4 6 -0.03 -0.01 0.04 0.03 0.04 0.05 -0.05 -0.06 -0.05 5 6 -0.02 0.03 0.00 0.04 -0.10 0.01 -0.01 -0.02 0.01 6 6 0.02 0.01 -0.03 0.00 -0.02 -0.02 0.00 0.16 0.02 7 6 0.08 -0.01 -0.04 0.02 0.05 -0.05 0.03 -0.11 0.01 8 6 0.04 0.01 0.03 -0.05 -0.07 -0.07 -0.02 -0.04 -0.03 9 1 -0.16 -0.10 0.22 -0.14 0.09 0.18 0.16 0.05 0.13 10 1 0.11 0.10 -0.27 0.13 0.04 -0.11 -0.05 -0.22 0.02 11 1 0.00 0.03 -0.06 0.01 -0.14 -0.02 -0.03 -0.08 -0.14 12 1 -0.06 -0.03 0.19 -0.17 0.00 0.01 -0.04 0.18 0.01 13 1 -0.32 0.17 0.43 -0.42 -0.09 0.17 0.39 0.33 0.14 14 1 0.10 -0.25 -0.01 -0.19 0.45 0.02 -0.07 0.22 -0.01 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.26 0.07 -0.03 0.42 -0.24 0.18 0.21 -0.10 0.05 19 1 -0.42 0.06 0.33 0.08 0.01 0.28 -0.62 0.03 -0.07 28 29 30 A A A Frequencies -- 1000.5063 1056.8021 1101.8360 Red. masses -- 1.3038 1.7988 13.5760 Frc consts -- 0.7689 1.1836 9.7108 IR Inten -- 3.9887 0.9974 267.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 3 6 -0.03 -0.01 0.04 -0.05 0.06 -0.01 0.02 0.01 0.01 4 6 0.05 0.03 -0.07 0.09 0.12 0.06 -0.01 0.00 -0.01 5 6 -0.04 -0.02 0.09 0.05 -0.15 -0.01 -0.01 -0.01 0.00 6 6 0.03 0.00 -0.07 -0.07 -0.02 -0.03 0.02 0.01 0.00 7 6 0.02 0.01 -0.02 0.02 -0.05 0.03 -0.02 0.03 0.03 8 6 0.00 -0.01 0.01 0.04 0.02 0.04 0.01 0.00 0.00 9 1 0.14 0.06 -0.31 -0.34 0.16 -0.18 0.03 0.00 0.05 10 1 -0.24 -0.04 0.46 0.01 0.37 0.08 0.00 -0.05 0.00 11 1 0.27 0.08 -0.50 -0.11 -0.36 -0.10 -0.02 -0.02 0.00 12 1 -0.23 -0.07 0.38 -0.36 0.07 -0.23 0.06 -0.01 0.06 13 1 -0.15 0.00 0.10 0.30 0.14 -0.02 0.35 -0.04 -0.31 14 1 0.03 0.00 -0.03 0.14 -0.20 -0.04 0.10 0.01 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.15 0.15 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.03 0.18 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.25 -0.47 18 1 0.01 0.00 -0.01 -0.17 0.09 -0.07 -0.01 -0.03 0.06 19 1 -0.04 0.01 0.10 -0.22 0.01 -0.09 0.03 0.01 0.08 31 32 33 A A A Frequencies -- 1185.2239 1201.7409 1285.8981 Red. masses -- 1.3970 1.0820 2.0088 Frc consts -- 1.1562 0.9207 1.9571 IR Inten -- 1.5075 0.3542 4.8866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.01 -0.03 -0.01 -0.08 -0.12 -0.04 2 6 0.02 0.05 0.03 0.00 0.03 0.01 -0.12 -0.12 -0.10 3 6 0.03 -0.09 -0.01 0.01 -0.01 0.00 0.06 0.05 0.04 4 6 -0.01 0.04 0.00 -0.02 0.03 -0.01 -0.01 0.03 0.00 5 6 0.02 0.04 0.01 -0.03 -0.02 -0.02 0.03 -0.01 0.01 6 6 -0.06 -0.06 -0.03 0.02 0.01 0.00 -0.02 0.04 0.00 7 6 -0.01 -0.05 0.00 0.00 0.02 0.01 0.06 0.07 0.03 8 6 -0.01 -0.05 -0.03 0.00 -0.02 0.00 0.03 0.04 0.04 9 1 0.34 -0.19 0.16 0.36 -0.12 0.19 0.57 -0.09 0.31 10 1 -0.14 0.46 0.00 -0.18 0.55 0.00 0.00 -0.01 0.00 11 1 0.28 0.36 0.21 -0.33 -0.38 -0.24 0.14 0.13 0.10 12 1 -0.37 0.03 -0.21 0.34 -0.09 0.18 -0.37 0.15 -0.18 13 1 0.09 0.06 0.01 0.02 -0.02 -0.03 0.03 0.03 0.04 14 1 -0.06 0.11 0.01 0.01 0.03 -0.01 0.14 -0.18 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 18 1 0.18 -0.11 0.06 0.06 -0.03 0.02 -0.22 0.11 -0.06 19 1 -0.20 -0.01 -0.08 0.07 0.00 0.03 0.30 0.02 0.18 34 35 36 A A A Frequencies -- 1289.7283 1312.0705 1367.7618 Red. masses -- 13.6503 2.3444 1.6759 Frc consts -- 13.3779 2.3779 1.8473 IR Inten -- 140.8907 9.6558 5.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.02 0.20 -0.15 0.08 0.08 0.07 0.05 2 6 0.02 -0.07 -0.01 0.12 -0.06 0.04 -0.12 0.06 -0.04 3 6 0.00 0.02 0.01 -0.03 0.00 -0.01 -0.06 0.00 -0.04 4 6 -0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.06 0.02 5 6 0.02 0.02 0.01 0.01 0.06 0.01 -0.01 0.03 0.00 6 6 -0.03 0.05 -0.01 -0.02 0.06 0.00 0.07 -0.05 0.03 7 6 -0.02 0.04 -0.02 -0.06 0.02 -0.06 -0.04 -0.02 -0.01 8 6 -0.02 0.05 0.00 -0.06 0.07 -0.02 0.05 -0.04 0.01 9 1 0.22 -0.04 0.12 0.04 -0.02 0.00 0.35 -0.12 0.17 10 1 -0.04 0.10 0.00 -0.07 0.15 -0.01 0.17 -0.42 0.01 11 1 -0.04 -0.04 -0.02 -0.22 -0.20 -0.15 -0.23 -0.24 -0.16 12 1 -0.34 0.14 -0.16 -0.51 0.22 -0.26 -0.22 0.03 -0.11 13 1 -0.02 -0.12 -0.16 -0.44 -0.24 -0.02 -0.12 -0.16 -0.10 14 1 0.04 0.05 -0.08 -0.15 0.18 0.06 0.16 -0.34 -0.03 15 16 0.26 -0.11 0.31 -0.03 0.01 -0.01 0.00 0.00 0.00 16 8 -0.43 -0.01 -0.17 0.04 0.00 0.02 0.00 0.00 0.00 17 8 -0.09 0.22 -0.43 0.01 -0.01 0.02 0.00 0.00 0.00 18 1 -0.13 0.09 -0.04 -0.15 0.12 -0.08 0.22 -0.14 0.15 19 1 0.14 0.00 0.02 -0.01 0.00 -0.11 -0.22 0.02 -0.19 37 38 39 A A A Frequencies -- 1427.5168 1477.0347 1505.9174 Red. masses -- 4.3473 1.5438 2.0813 Frc consts -- 5.2196 1.9843 2.7809 IR Inten -- 8.0789 1.9893 5.1706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.28 -0.07 -0.08 0.05 -0.04 -0.07 -0.04 -0.04 2 6 0.02 0.32 0.09 0.10 -0.02 0.05 -0.05 0.08 -0.01 3 6 -0.16 0.03 -0.08 -0.05 -0.04 -0.03 0.15 -0.05 0.07 4 6 0.08 -0.08 0.03 -0.04 0.08 -0.01 -0.06 -0.04 -0.04 5 6 0.12 0.06 0.07 0.05 0.04 0.03 -0.05 0.07 -0.01 6 6 -0.13 0.04 -0.07 0.05 -0.06 0.02 0.16 -0.04 0.08 7 6 0.04 0.06 0.02 -0.02 -0.03 -0.02 -0.01 0.02 0.01 8 6 0.02 -0.08 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.00 9 1 0.00 -0.01 0.00 0.19 -0.12 0.07 -0.49 0.12 -0.23 10 1 0.12 -0.20 0.04 0.10 -0.37 -0.01 -0.16 0.23 -0.04 11 1 0.03 -0.06 0.02 -0.20 -0.27 -0.15 -0.22 -0.11 -0.13 12 1 -0.08 0.01 -0.04 -0.21 0.00 -0.11 -0.51 0.16 -0.24 13 1 0.05 0.11 0.08 0.23 0.33 0.13 0.08 0.07 -0.01 14 1 0.07 -0.20 -0.03 -0.13 0.39 0.06 0.05 -0.12 -0.05 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 8 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 0.49 -0.26 0.24 -0.25 0.10 -0.19 0.17 -0.08 0.09 19 1 0.38 -0.02 0.23 0.22 -0.09 0.24 0.14 -0.02 0.09 40 41 42 A A A Frequencies -- 1555.7550 1566.4937 1586.5221 Red. masses -- 1.7846 3.8853 2.0916 Frc consts -- 2.5449 5.6174 3.1018 IR Inten -- 12.0723 5.9351 2.1798 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.05 -0.12 0.12 -0.04 -0.06 0.02 -0.03 2 6 -0.05 -0.05 -0.04 -0.02 -0.10 -0.03 0.14 -0.11 0.04 3 6 -0.02 0.06 0.00 -0.02 0.11 0.01 0.02 -0.04 0.01 4 6 0.04 -0.11 0.00 0.02 -0.23 -0.03 -0.06 0.08 -0.01 5 6 0.01 0.05 0.01 0.18 0.23 0.13 0.04 -0.01 0.02 6 6 -0.03 -0.02 -0.02 -0.09 -0.13 -0.06 -0.02 0.00 -0.01 7 6 -0.12 -0.06 -0.08 0.12 0.01 0.06 0.03 0.00 0.01 8 6 0.00 0.03 0.00 0.02 0.01 0.01 -0.15 0.15 -0.04 9 1 0.01 0.07 0.01 -0.02 0.12 0.01 0.03 -0.05 0.01 10 1 -0.05 0.20 0.01 -0.12 0.21 -0.02 0.02 -0.17 -0.03 11 1 -0.04 -0.01 -0.03 -0.29 -0.36 -0.20 -0.03 -0.11 -0.03 12 1 0.04 -0.04 0.01 -0.08 -0.15 -0.06 0.01 -0.02 0.00 13 1 0.20 0.56 0.24 -0.08 -0.32 -0.09 0.02 0.01 0.04 14 1 0.07 -0.29 -0.02 0.00 0.03 0.02 0.04 -0.63 -0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.13 -0.03 0.10 -0.09 0.04 -0.05 0.53 -0.11 0.37 19 1 0.39 -0.20 0.39 -0.36 0.14 -0.30 -0.03 0.02 -0.01 43 44 45 A A A Frequencies -- 1680.5954 3160.3941 3187.2360 Red. masses -- 5.2724 1.0569 1.0681 Frc consts -- 8.7738 6.2196 6.3928 IR Inten -- 10.5448 0.6196 0.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.14 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.16 0.10 0.00 0.00 0.00 0.00 0.03 0.01 4 6 -0.20 0.19 -0.07 0.00 0.00 0.00 -0.02 -0.01 -0.01 5 6 0.21 0.05 0.12 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.26 0.01 -0.13 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.04 -0.01 -0.03 0.04 0.03 0.04 0.00 0.00 0.00 8 6 0.04 -0.04 0.01 0.00 0.00 0.00 0.02 -0.05 0.00 9 1 -0.35 -0.02 -0.18 0.00 0.00 0.00 -0.06 -0.41 -0.11 10 1 -0.04 -0.38 -0.09 0.00 0.00 0.00 0.24 0.07 0.14 11 1 -0.09 -0.35 -0.09 0.01 -0.01 0.00 -0.14 0.14 -0.05 12 1 0.29 -0.17 0.12 0.01 0.04 0.01 -0.02 -0.13 -0.03 13 1 -0.03 0.06 0.02 -0.33 0.41 -0.43 -0.01 0.02 -0.02 14 1 0.03 0.08 0.01 0.02 0.00 0.02 -0.32 -0.05 -0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.10 0.00 -0.06 0.00 -0.03 -0.01 0.08 0.62 0.29 19 1 0.07 -0.04 0.05 -0.13 -0.71 -0.06 -0.01 -0.03 0.00 46 47 48 A A A Frequencies -- 3189.7492 3194.9831 3206.1245 Red. masses -- 1.0784 1.0867 1.0945 Frc consts -- 6.4645 6.5357 6.6286 IR Inten -- 0.8231 1.6813 23.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 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 0.01 0.03 0.01 -0.01 -0.05 -0.01 0.00 -0.04 -0.01 4 6 -0.03 -0.01 -0.02 0.02 0.01 0.01 -0.04 -0.01 -0.02 5 6 0.03 -0.03 0.01 0.02 -0.02 0.01 0.03 -0.03 0.01 6 6 0.01 0.03 0.01 0.01 0.05 0.01 -0.01 -0.05 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.06 -0.35 -0.10 0.09 0.58 0.16 0.07 0.43 0.12 10 1 0.36 0.11 0.20 -0.21 -0.07 -0.12 0.42 0.12 0.24 11 1 -0.32 0.32 -0.11 -0.27 0.28 -0.10 -0.32 0.31 -0.11 12 1 -0.07 -0.40 -0.10 -0.10 -0.58 -0.14 0.09 0.54 0.13 13 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.02 -0.02 0.02 14 1 0.21 0.03 0.20 -0.08 -0.01 -0.08 -0.02 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.40 -0.19 0.02 0.16 0.07 0.00 0.03 0.01 19 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3216.2995 3237.9193 3278.5277 Red. masses -- 1.0977 1.1154 1.1141 Frc consts -- 6.6901 6.8902 7.0557 IR Inten -- 20.6265 1.6727 2.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 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 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.09 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.07 9 1 0.04 0.30 0.08 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.54 0.16 0.31 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.41 -0.42 0.14 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.06 -0.32 -0.08 0.00 -0.03 -0.01 0.00 0.00 0.00 13 1 -0.01 0.01 -0.01 0.36 -0.42 0.47 0.01 -0.01 0.01 14 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.62 0.08 0.57 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.00 0.02 0.01 0.00 -0.02 0.00 0.05 0.48 0.21 19 1 0.00 0.00 0.00 -0.13 -0.66 -0.07 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 920.004502805.941343024.44689 X 0.99982 -0.00528 0.01848 Y 0.00439 0.99884 0.04799 Z -0.01872 -0.04790 0.99868 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09414 0.03087 0.02864 Rotational constants (GHZ): 1.96167 0.64319 0.59672 1 imaginary frequencies ignored. Zero-point vibrational energy 372972.2 (Joules/Mol) 89.14250 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.37 87.58 138.27 236.49 285.14 (Kelvin) 426.59 510.81 554.08 614.44 675.39 721.20 726.52 757.76 859.49 1011.37 1088.60 1100.52 1103.95 1209.20 1256.85 1266.71 1339.48 1391.57 1413.83 1419.50 1432.98 1439.50 1520.50 1585.29 1705.27 1729.03 1850.12 1855.63 1887.77 1967.90 2053.88 2125.12 2166.68 2238.38 2253.83 2282.65 2418.00 4547.10 4585.72 4589.33 4596.86 4612.89 4627.53 4658.64 4717.06 Zero-point correction= 0.142058 (Hartree/Particle) Thermal correction to Energy= 0.151876 Thermal correction to Enthalpy= 0.152820 Thermal correction to Gibbs Free Energy= 0.105704 Sum of electronic and zero-point Energies= -858.049040 Sum of electronic and thermal Energies= -858.039221 Sum of electronic and thermal Enthalpies= -858.038277 Sum of electronic and thermal Free Energies= -858.085393 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.304 36.871 99.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.436 Vibrational 93.526 30.910 27.464 Vibration 1 0.595 1.977 4.778 Vibration 2 0.597 1.973 4.429 Vibration 3 0.603 1.952 3.532 Vibration 4 0.623 1.886 2.499 Vibration 5 0.637 1.842 2.150 Vibration 6 0.690 1.680 1.437 Vibration 7 0.731 1.565 1.144 Vibration 8 0.754 1.502 1.019 Vibration 9 0.789 1.411 0.868 Vibration 10 0.827 1.318 0.739 Vibration 11 0.857 1.247 0.655 Vibration 12 0.860 1.239 0.646 Vibration 13 0.882 1.191 0.595 Vibration 14 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.239735D-48 -48.620268 -111.952304 Total V=0 0.526694D+17 16.721558 38.502810 Vib (Bot) 0.279972D-62 -62.552886 -144.033342 Vib (Bot) 1 0.405333D+01 0.607812 1.399539 Vib (Bot) 2 0.339192D+01 0.530446 1.221397 Vib (Bot) 3 0.213705D+01 0.329815 0.759427 Vib (Bot) 4 0.122828D+01 0.089299 0.205618 Vib (Bot) 5 0.100683D+01 0.002958 0.006812 Vib (Bot) 6 0.642678D+00 -0.192007 -0.442112 Vib (Bot) 7 0.517971D+00 -0.285694 -0.657835 Vib (Bot) 8 0.467809D+00 -0.329931 -0.759695 Vib (Bot) 9 0.408929D+00 -0.388352 -0.894215 Vib (Bot) 10 0.359499D+00 -0.444302 -1.023043 Vib (Bot) 11 0.327516D+00 -0.484767 -1.116218 Vib (Bot) 12 0.324047D+00 -0.489392 -1.126867 Vib (Bot) 13 0.304601D+00 -0.516268 -1.188752 Vib (Bot) 14 0.250636D+00 -0.600957 -1.383754 Vib (V=0) 0.615092D+03 2.788940 6.421772 Vib (V=0) 1 0.458405D+01 0.661250 1.522584 Vib (V=0) 2 0.392858D+01 0.594235 1.368277 Vib (V=0) 3 0.269476D+01 0.430521 0.991310 Vib (V=0) 4 0.182615D+01 0.261537 0.602211 Vib (V=0) 5 0.162415D+01 0.210627 0.484985 Vib (V=0) 6 0.131427D+01 0.118684 0.273281 Vib (V=0) 7 0.121993D+01 0.086334 0.198791 Vib (V=0) 8 0.118472D+01 0.073617 0.169509 Vib (V=0) 9 0.114593D+01 0.059157 0.136215 Vib (V=0) 10 0.111582D+01 0.047596 0.109594 Vib (V=0) 11 0.109772D+01 0.040491 0.093234 Vib (V=0) 12 0.109582D+01 0.039741 0.091507 Vib (V=0) 13 0.108548D+01 0.035620 0.082018 Vib (V=0) 14 0.105930D+01 0.025020 0.057610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.100024D+07 6.000104 13.815749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003592 -0.000006837 -0.000001392 2 6 -0.000012796 0.000010585 -0.000009236 3 6 0.000006430 0.000003213 0.000004985 4 6 -0.000002920 0.000005972 -0.000000177 5 6 -0.000001870 -0.000006698 0.000000956 6 6 0.000005398 -0.000002315 0.000002862 7 6 0.000003387 0.000000254 0.000002207 8 6 0.000020411 -0.000009036 0.000008183 9 1 0.000000577 0.000000070 -0.000000904 10 1 0.000000658 -0.000000839 0.000000050 11 1 0.000000373 0.000000010 0.000000044 12 1 -0.000000167 -0.000000485 -0.000001463 13 1 -0.000004425 -0.000000421 -0.000000918 14 1 -0.000002335 0.000003205 0.000005219 15 16 0.000012418 0.000017690 -0.000023711 16 8 -0.000023947 -0.000006356 -0.000002369 17 8 0.000007196 -0.000007518 0.000015694 18 1 -0.000009006 -0.000000332 -0.000001102 19 1 -0.000002973 -0.000000160 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023947 RMS 0.000007702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024286 RMS 0.000003685 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 --- -0.01218 0.00276 0.00393 0.00882 0.01151 Eigenvalues --- 0.01353 0.01455 0.01583 0.01727 0.01995 Eigenvalues --- 0.02053 0.02113 0.02281 0.02429 0.02653 Eigenvalues --- 0.02738 0.02767 0.03405 0.03556 0.04425 Eigenvalues --- 0.04782 0.08692 0.09609 0.11211 0.11400 Eigenvalues --- 0.11836 0.12529 0.12649 0.13362 0.14726 Eigenvalues --- 0.18741 0.19111 0.19728 0.26142 0.30738 Eigenvalues --- 0.31515 0.33363 0.34698 0.36100 0.36152 Eigenvalues --- 0.36242 0.36270 0.36362 0.36573 0.39122 Eigenvalues --- 0.41866 0.44778 0.50686 0.52526 0.57395 Eigenvalues --- 0.57701 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.53479 0.51826 -0.29914 0.26096 -0.23749 D22 R19 R20 A29 D47 1 0.22065 0.16925 0.15577 -0.10116 0.09929 Angle between quadratic step and forces= 69.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013683 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75610 0.00001 0.00000 0.00004 0.00004 2.75613 R2 2.69796 0.00001 0.00000 0.00001 0.00001 2.69797 R3 2.65751 0.00000 0.00000 0.00002 0.00002 2.65752 R4 2.72211 0.00001 0.00000 0.00003 0.00003 2.72214 R5 2.61700 -0.00001 0.00000 -0.00005 -0.00005 2.61695 R6 2.57978 0.00000 0.00000 -0.00001 -0.00001 2.57977 R7 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R8 2.69699 0.00001 0.00000 0.00002 0.00002 2.69701 R9 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R10 2.58933 0.00000 0.00000 0.00000 0.00000 2.58933 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05300 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R14 4.37157 0.00000 0.00000 -0.00018 -0.00018 4.37139 R15 2.05601 0.00000 0.00000 0.00000 0.00000 2.05602 R16 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04470 R17 5.24224 0.00000 0.00000 0.00013 0.00013 5.24237 R18 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R19 4.74540 0.00000 0.00000 0.00005 0.00005 4.74546 R20 4.99889 0.00000 0.00000 -0.00014 -0.00014 4.99875 R21 2.79021 0.00002 0.00000 0.00004 0.00004 2.79026 R22 2.78593 0.00002 0.00000 0.00004 0.00004 2.78597 A1 2.06167 0.00000 0.00000 -0.00001 -0.00001 2.06166 A2 2.09274 0.00000 0.00000 -0.00001 -0.00001 2.09273 A3 2.11317 0.00000 0.00000 0.00000 0.00000 2.11317 A4 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A5 2.11168 0.00000 0.00000 -0.00001 -0.00001 2.11168 A6 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A7 2.11671 0.00000 0.00000 -0.00001 -0.00001 2.11671 A8 2.06083 0.00000 0.00000 -0.00001 -0.00001 2.06082 A9 2.10544 0.00000 0.00000 0.00001 0.00001 2.10545 A10 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A11 2.09949 0.00000 0.00000 0.00001 0.00001 2.09950 A12 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A13 2.10614 0.00000 0.00000 0.00001 0.00001 2.10615 A14 2.08334 0.00000 0.00000 -0.00001 -0.00001 2.08332 A15 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A16 2.11812 0.00000 0.00000 0.00000 0.00000 2.11812 A17 2.06372 0.00000 0.00000 -0.00001 -0.00001 2.06371 A18 2.10101 0.00000 0.00000 0.00001 0.00001 2.10102 A19 2.11133 0.00000 0.00000 0.00002 0.00002 2.11135 A20 1.72117 0.00000 0.00000 0.00002 0.00002 1.72119 A21 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A22 1.98916 0.00000 0.00000 -0.00002 -0.00002 1.98914 A23 1.90972 0.00000 0.00000 -0.00013 -0.00013 1.90960 A24 2.15306 0.00000 0.00000 0.00002 0.00002 2.15308 A25 1.54198 0.00000 0.00000 -0.00002 -0.00002 1.54196 A26 2.09159 0.00000 0.00000 0.00009 0.00009 2.09168 A27 2.01463 0.00000 0.00000 -0.00007 -0.00007 2.01456 A28 2.13737 0.00000 0.00000 -0.00004 -0.00004 2.13734 A29 1.18808 0.00000 0.00000 -0.00001 -0.00001 1.18807 A30 1.12944 0.00000 0.00000 0.00001 0.00001 1.12945 A31 1.86922 0.00000 0.00000 0.00010 0.00010 1.86932 A32 1.91735 0.00000 0.00000 -0.00025 -0.00025 1.91710 A33 1.08772 0.00000 0.00000 0.00000 0.00000 1.08772 A34 2.11307 0.00000 0.00000 0.00027 0.00027 2.11334 A35 2.06001 0.00000 0.00000 -0.00018 -0.00018 2.05983 A36 0.85901 0.00000 0.00000 0.00002 0.00002 0.85903 A37 1.54839 0.00000 0.00000 0.00017 0.00017 1.54856 A38 2.36220 0.00000 0.00000 -0.00025 -0.00025 2.36195 A39 1.73548 0.00000 0.00000 0.00027 0.00027 1.73574 A40 2.45899 0.00000 0.00000 -0.00019 -0.00019 2.45880 A41 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06327 D1 0.02692 0.00000 0.00000 0.00005 0.00005 0.02697 D2 -2.97822 0.00000 0.00000 0.00009 0.00009 -2.97813 D3 2.98165 0.00000 0.00000 -0.00001 -0.00001 2.98164 D4 -0.02349 0.00000 0.00000 0.00003 0.00003 -0.02346 D5 -0.06384 0.00000 0.00000 -0.00001 -0.00001 -0.06385 D6 3.10530 0.00000 0.00000 0.00000 0.00000 3.10530 D7 -3.01628 0.00000 0.00000 0.00005 0.00005 -3.01623 D8 0.15286 0.00000 0.00000 0.00006 0.00006 0.15292 D9 0.70750 0.00000 0.00000 0.00008 0.00008 0.70758 D10 -0.90148 0.00000 0.00000 -0.00007 -0.00007 -0.90155 D11 -2.95649 0.00000 0.00000 0.00007 0.00007 -2.95642 D12 -2.62657 0.00000 0.00000 0.00002 0.00002 -2.62655 D13 2.04763 0.00000 0.00000 -0.00013 -0.00013 2.04750 D14 -0.00738 0.00000 0.00000 0.00001 0.00001 -0.00737 D15 0.02616 0.00000 0.00000 -0.00006 -0.00006 0.02610 D16 -3.13695 0.00000 0.00000 -0.00007 -0.00007 -3.13702 D17 3.03227 0.00000 0.00000 -0.00010 -0.00010 3.03216 D18 -0.13084 0.00000 0.00000 -0.00011 -0.00011 -0.13095 D19 -0.43993 0.00000 0.00000 0.00012 0.00012 -0.43980 D20 0.72825 0.00000 0.00000 -0.00005 -0.00005 0.72820 D21 2.94568 0.00000 0.00000 -0.00007 -0.00007 2.94561 D22 2.84093 0.00000 0.00000 0.00017 0.00017 2.84110 D23 -2.27407 0.00000 0.00000 -0.00001 -0.00001 -2.27408 D24 -0.05665 0.00000 0.00000 -0.00002 -0.00002 -0.05667 D25 -0.04408 0.00000 0.00000 0.00002 0.00002 -0.04405 D26 3.11402 0.00000 0.00000 0.00000 0.00000 3.11403 D27 3.11958 0.00000 0.00000 0.00003 0.00003 3.11961 D28 -0.00551 0.00000 0.00000 0.00002 0.00002 -0.00549 D29 0.00723 0.00000 0.00000 0.00002 0.00002 0.00725 D30 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D31 3.13245 0.00000 0.00000 0.00004 0.00004 3.13249 D32 0.00047 0.00000 0.00000 0.00002 0.00002 0.00048 D33 0.04793 0.00000 0.00000 -0.00003 -0.00003 0.04790 D34 -3.12180 0.00000 0.00000 -0.00004 -0.00004 -3.12183 D35 -3.10333 0.00000 0.00000 -0.00001 -0.00001 -3.10334 D36 0.01013 0.00000 0.00000 -0.00001 -0.00001 0.01011 D37 0.86441 0.00000 0.00000 0.00002 0.00002 0.86443 D38 1.29603 0.00000 0.00000 0.00001 0.00001 1.29604 D39 2.91121 0.00000 0.00000 0.00027 0.00027 2.91148 D40 -1.11051 0.00000 0.00000 0.00014 0.00014 -1.11037 D41 3.03752 0.00000 0.00000 -0.00003 -0.00003 3.03749 D42 -2.81405 0.00000 0.00000 -0.00003 -0.00003 -2.81408 D43 -1.19887 0.00000 0.00000 0.00023 0.00023 -1.19864 D44 1.06259 0.00000 0.00000 0.00010 0.00010 1.06269 D45 -0.86153 0.00000 0.00000 -0.00001 -0.00001 -0.86155 D46 -1.34220 0.00000 0.00000 -0.00002 -0.00002 -1.34222 D47 -2.56015 0.00000 0.00000 -0.00005 -0.00005 -2.56020 D48 0.91112 0.00000 0.00000 -0.00026 -0.00026 0.91086 D49 -3.04081 0.00000 0.00000 -0.00010 -0.00010 -3.04091 D50 2.76171 0.00000 0.00000 -0.00010 -0.00010 2.76160 D51 1.54376 0.00000 0.00000 -0.00013 -0.00013 1.54363 D52 -1.26816 -0.00001 0.00000 -0.00035 -0.00035 -1.26851 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-6.972530D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4277 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4063 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4405 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3652 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4272 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3702 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3133 -DE/DX = 0.0 ! ! R15 R(7,19) 1.088 -DE/DX = 0.0 ! ! R16 R(8,14) 1.082 -DE/DX = 0.0 ! ! R17 R(8,15) 2.7741 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0865 -DE/DX = 0.0 ! ! R19 R(13,15) 2.5112 -DE/DX = 0.0 ! ! R20 R(14,15) 2.6453 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1247 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9053 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0755 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2341 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9905 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3084 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2787 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.0768 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.6329 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2123 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.2922 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4888 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6728 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.3664 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9585 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3596 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.2423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.3792 -DE/DX = 0.0 ! ! A19 A(1,7,13) 120.9706 -DE/DX = 0.0 ! ! A20 A(1,7,15) 98.616 -DE/DX = 0.0 ! ! A21 A(1,7,19) 118.5859 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.9705 -DE/DX = 0.0 ! ! A23 A(15,7,19) 109.419 -DE/DX = 0.0 ! ! A24 A(2,8,14) 123.3615 -DE/DX = 0.0 ! ! A25 A(2,8,15) 88.3487 -DE/DX = 0.0 ! ! A26 A(2,8,18) 119.8393 -DE/DX = 0.0 ! ! A27 A(14,8,18) 115.4296 -DE/DX = 0.0 ! ! A28 A(15,8,18) 122.4624 -DE/DX = 0.0 ! ! A29 A(7,15,8) 68.0718 -DE/DX = 0.0 ! ! A30 A(7,15,14) 64.7122 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.0984 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.8562 -DE/DX = 0.0 ! ! A33 A(8,15,13) 62.3218 -DE/DX = 0.0 ! ! A34 A(8,15,16) 121.07 -DE/DX = 0.0 ! ! A35 A(8,15,17) 118.0297 -DE/DX = 0.0 ! ! A36 A(13,15,14) 49.2176 -DE/DX = 0.0 ! ! A37 A(13,15,16) 88.7164 -DE/DX = 0.0 ! ! A38 A(13,15,17) 135.3442 -DE/DX = 0.0 ! ! A39 A(14,15,16) 99.4354 -DE/DX = 0.0 ! ! A40 A(14,15,17) 140.8895 -DE/DX = 0.0 ! ! A41 A(16,15,17) 118.2181 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.5424 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.6395 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.8359 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3459 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -3.6579 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9207 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.8204 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 8.7582 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 40.537 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -51.651 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -169.3945 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -150.4913 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 117.3207 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -0.4228 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.499 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.7338 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 173.7362 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -7.4966 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -25.2061 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 41.7257 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 168.775 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 162.7734 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -130.2948 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -3.2456 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -2.5253 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.4203 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.7387 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.3156 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.414 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.0352 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.4759 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0267 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.7461 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.8658 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -177.8079 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.5802 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 49.5273 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 74.2572 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 166.8001 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -63.6277 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 174.0369 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -161.2333 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -68.6904 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 60.8819 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -49.3623 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -76.9025 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -146.6857 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 52.2032 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -174.2256 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 158.2341 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 88.4509 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 16:27:41 2016.