Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12000. 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\TS_opt_xyl_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -0.58465 -0.60646 0.64624 C -0.88538 0.81545 0.51376 H -1.33707 -2.61444 0.23589 C -1.56566 -1.55528 0.12451 C -2.13045 1.19742 -0.14331 C -3.01064 0.27169 -0.59283 C -2.71883 -1.13951 -0.45113 H -2.32784 2.26494 -0.24788 H -3.94764 0.55312 -1.06807 H -3.45796 -1.84882 -0.82396 S 1.98403 -0.16858 -0.60375 O 3.25505 -0.6512 -0.16741 O 1.45944 1.18652 -0.55405 C 0.0429 1.76565 0.85105 H 0.86734 1.59258 1.53312 H -0.06661 2.80518 0.56474 C 0.63153 -1.04449 1.10559 H 1.24713 -0.46904 1.78915 H 0.88942 -2.09574 1.1254 Add virtual bond connecting atoms C14 and O13 Dist= 3.93D+00. Add virtual bond connecting atoms H15 and O13 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4611 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3718 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3705 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3543 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.448 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4279 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4539 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.0776 calculate D2E/DX2 analytically ! ! R16 R(13,15) 2.2072 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5122 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.6129 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.4937 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.1584 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.9035 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.4921 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.0025 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6095 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.3783 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.9991 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3093 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.183 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.8777 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.9392 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5297 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.646 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.7368 calculate D2E/DX2 analytically ! ! A20 A(11,13,14) 121.9332 calculate D2E/DX2 analytically ! ! A21 A(11,13,15) 107.4925 calculate D2E/DX2 analytically ! ! A22 A(2,14,13) 95.8603 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 124.0098 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 122.1097 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 99.0678 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3439 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 122.9953 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 121.8274 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6108 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.805 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -173.1775 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 172.1376 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.2349 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.4579 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.5783 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 7.5166 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -173.6038 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 28.4377 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -174.6592 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -158.8275 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -1.9243 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 1.6923 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -178.9461 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 174.0974 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -6.541 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,13) 61.8152 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -22.588 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 166.3787 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,13) -110.3796 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 165.2172 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -5.8161 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 1.1559 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -178.8938 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) 179.9867 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) -0.063 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.1707 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 178.9469 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.4951 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.3873 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.2787 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.7692 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.6083 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.3438 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,14) -104.2988 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,15) -76.3088 calculate D2E/DX2 analytically ! ! D37 D(11,13,14,2) -56.6417 calculate D2E/DX2 analytically ! ! D38 D(11,13,14,16) 179.4767 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584652 -0.606458 0.646235 2 6 0 -0.885382 0.815445 0.513760 3 1 0 -1.337073 -2.614438 0.235885 4 6 0 -1.565661 -1.555278 0.124507 5 6 0 -2.130452 1.197424 -0.143308 6 6 0 -3.010642 0.271691 -0.592826 7 6 0 -2.718825 -1.139507 -0.451128 8 1 0 -2.327844 2.264942 -0.247877 9 1 0 -3.947641 0.553115 -1.068073 10 1 0 -3.457961 -1.848822 -0.823958 11 16 0 1.984026 -0.168575 -0.603754 12 8 0 3.255048 -0.651199 -0.167406 13 8 0 1.459444 1.186517 -0.554048 14 6 0 0.042902 1.765652 0.851051 15 1 0 0.867341 1.592582 1.533120 16 1 0 -0.066614 2.805176 0.564741 17 6 0 0.631527 -1.044488 1.105591 18 1 0 1.247130 -0.469038 1.789154 19 1 0 0.889417 -2.095738 1.125404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459382 0.000000 3 H 2.183233 3.470639 0.000000 4 C 1.461109 2.496923 1.089255 0.000000 5 C 2.503371 1.458714 3.911973 2.822779 0.000000 6 C 2.862140 2.457017 3.437635 2.437284 1.354172 7 C 2.458260 2.848571 2.134630 1.354256 2.429441 8 H 3.476074 2.182162 5.002400 3.913269 1.090639 9 H 3.948817 3.456652 4.306828 3.397263 2.138341 10 H 3.458445 3.937762 2.491506 2.136950 3.391929 11 S 2.890038 3.232744 4.209149 3.879895 4.359690 12 O 3.925215 4.445019 5.010442 4.913431 5.693997 13 O 2.972165 2.603098 4.784533 4.138736 3.613334 14 C 2.462251 1.370536 4.633352 3.760840 2.456644 15 H 2.780400 2.171422 4.923543 4.220511 3.457358 16 H 3.451703 2.152210 5.576238 4.631901 2.710282 17 C 1.371849 2.471968 2.663929 2.459892 3.770205 18 H 2.163463 2.797165 3.700472 3.444236 4.233151 19 H 2.149520 3.463958 2.453070 2.705790 4.644799 6 7 8 9 10 6 C 0.000000 7 C 1.448004 0.000000 8 H 2.135006 3.432849 0.000000 9 H 1.087670 2.180729 2.495359 0.000000 10 H 2.179471 1.090161 4.304891 2.463469 0.000000 11 S 5.014046 4.804457 4.963958 5.993422 5.699732 12 O 6.347565 6.000508 6.299130 7.358009 6.850537 13 O 4.562902 4.783191 3.949720 5.468271 5.785068 14 C 3.693350 4.214588 2.660333 4.591047 5.303406 15 H 4.615534 4.925661 3.719304 5.570525 6.008936 16 H 4.052877 4.860734 2.462796 4.774959 5.923632 17 C 4.228752 3.695573 4.641345 5.314690 4.592823 18 H 4.934686 4.604041 4.940099 6.016161 5.556081 19 H 4.875192 4.052066 5.590367 5.935056 4.770815 11 12 13 14 15 11 S 0.000000 12 O 1.427873 0.000000 13 O 1.453936 2.598247 0.000000 14 C 3.102524 4.146843 2.077569 0.000000 15 H 2.985781 3.691543 2.207203 1.083915 0.000000 16 H 3.796538 4.849330 2.490100 1.083779 1.811191 17 C 2.349114 2.942458 2.901247 2.882387 2.681889 18 H 2.521766 2.809456 2.876897 2.706297 2.111888 19 H 2.811070 3.058474 3.730776 3.962599 3.710852 16 17 18 19 16 H 0.000000 17 C 3.949662 0.000000 18 H 3.734379 1.085066 0.000000 19 H 5.024669 1.082602 1.792952 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 -0.584652 -0.606458 0.646235 2 6 0 -0.885382 0.815445 0.513760 3 1 0 -1.337073 -2.614438 0.235885 4 6 0 -1.565661 -1.555278 0.124507 5 6 0 -2.130452 1.197424 -0.143308 6 6 0 -3.010642 0.271691 -0.592826 7 6 0 -2.718825 -1.139507 -0.451128 8 1 0 -2.327844 2.264942 -0.247877 9 1 0 -3.947641 0.553115 -1.068073 10 1 0 -3.457961 -1.848822 -0.823958 11 16 0 1.984026 -0.168575 -0.603754 12 8 0 3.255048 -0.651199 -0.167406 13 8 0 1.459444 1.186517 -0.554048 14 6 0 0.042902 1.765652 0.851051 15 1 0 0.867341 1.592582 1.533120 16 1 0 -0.066614 2.805176 0.564741 17 6 0 0.631527 -1.044488 1.105591 18 1 0 1.247130 -0.469038 1.789154 19 1 0 0.889417 -2.095738 1.125404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113970 0.6908214 0.5919123 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.104832123833 -1.146039700060 1.221207339279 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 -1.104832123833 -1.146039700060 1.221207339279 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 -1.104832123833 -1.146039700060 1.221207339279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.104832123833 -1.146039700060 1.221207339279 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.673129404665 1.540967569970 0.970865869825 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 -1.673129404665 1.540967569970 0.970865869825 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 -1.673129404665 1.540967569970 0.970865869825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.673129404665 1.540967569970 0.970865869825 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.526701833940 -4.940571949092 0.445758220649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.526701833940 -4.940571949092 0.445758220649 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -2.958670507173 -2.939049608683 0.235284303420 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 12 SP 3 bf 34 - 37 -2.958670507173 -2.939049608683 0.235284303420 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 13 SP 1 bf 38 - 41 -2.958670507173 -2.939049608683 0.235284303420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -2.958670507173 -2.939049608683 0.235284303420 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -4.025970705057 2.262803320243 -0.270812700858 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 16 SP 3 bf 49 - 52 -4.025970705057 2.262803320243 -0.270812700858 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 17 SP 1 bf 53 - 56 -4.025970705057 2.262803320243 -0.270812700858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -4.025970705057 2.262803320243 -0.270812700858 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.689288788446 0.513421514660 -1.120278612661 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 20 SP 3 bf 64 - 67 -5.689288788446 0.513421514660 -1.120278612661 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 21 SP 1 bf 68 - 71 -5.689288788446 0.513421514660 -1.120278612661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.689288788446 0.513421514660 -1.120278612661 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -5.137834636191 -2.153356236748 -0.852508199083 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 24 SP 3 bf 79 - 82 -5.137834636191 -2.153356236748 -0.852508199083 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 25 SP 1 bf 83 - 86 -5.137834636191 -2.153356236748 -0.852508199083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -5.137834636191 -2.153356236748 -0.852508199083 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.398987481501 4.280119990375 -0.468419472848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.398987481501 4.280119990375 -0.468419472848 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.459960273534 1.045235840833 -2.018365288136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.459960273534 1.045235840833 -2.018365288136 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -6.534599280635 -3.493767297968 -1.557054793207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -6.534599280635 -3.493767297968 -1.557054793207 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 3.749265837939 -0.318560858598 -1.140929539841 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 S11 Shell 34 SP 6 bf 100 - 103 3.749265837939 -0.318560858598 -1.140929539841 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 S11 Shell 35 SP 3 bf 104 - 107 3.749265837939 -0.318560858598 -1.140929539841 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 S11 Shell 36 SP 1 bf 108 - 111 3.749265837939 -0.318560858598 -1.140929539841 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 3.749265837939 -0.318560858598 -1.140929539841 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 6.151149306748 -1.230588096594 -0.316351321209 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 O12 Shell 39 SP 3 bf 119 - 122 6.151149306748 -1.230588096594 -0.316351321209 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 O12 Shell 40 SP 1 bf 123 - 126 6.151149306748 -1.230588096594 -0.316351321209 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 6.151149306748 -1.230588096594 -0.316351321209 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 2.757949580031 2.242191928074 -1.046998812680 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 O13 Shell 43 SP 3 bf 134 - 137 2.757949580031 2.242191928074 -1.046998812680 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 O13 Shell 44 SP 1 bf 138 - 141 2.757949580031 2.242191928074 -1.046998812680 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 2.757949580031 2.242191928074 -1.046998812680 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 0.081073168377 3.336598530931 1.608253486912 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 C14 Shell 47 SP 3 bf 149 - 152 0.081073168377 3.336598530931 1.608253486912 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 C14 Shell 48 SP 1 bf 153 - 156 0.081073168377 3.336598530931 1.608253486912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 0.081073168377 3.336598530931 1.608253486912 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.639037084452 3.009543594839 2.897177100643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 1.639037084452 3.009543594839 2.897177100643 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -0.125882035578 5.301014204045 1.067205997805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 -0.125882035578 5.301014204045 1.067205997805 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.193413096524 -1.973796488607 2.089264376776 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 C17 Shell 55 SP 3 bf 168 - 171 1.193413096524 -1.973796488607 2.089264376776 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 C17 Shell 56 SP 1 bf 172 - 175 1.193413096524 -1.973796488607 2.089264376776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.193413096524 -1.973796488607 2.089264376776 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 2.356734197029 -0.886353611029 3.381011241350 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 2.356734197029 -0.886353611029 3.381011241350 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.680754525232 -3.960371096523 2.126705520647 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 1.680754525232 -3.960371096523 2.126705520647 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 691.7793893041 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 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) = -858.172127375 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0062 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=151239617. 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= 2.80D-01 1.82D-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= 5.44D-02 5.63D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 6.54D-04 3.85D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.86D-06 2.08D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 3.30D-09 7.59D-06. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 3.48D-12 2.34D-07. 8 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.41D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 327 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 -- -89.01904 -19.16941 -19.14260 -10.23157 -10.22382 Alpha occ. eigenvalues -- -10.21389 -10.21035 -10.20907 -10.20884 -10.20548 Alpha occ. eigenvalues -- -10.20316 -8.05965 -6.02426 -6.02203 -6.01802 Alpha occ. eigenvalues -- -1.10141 -1.01753 -0.87461 -0.80072 -0.78703 Alpha occ. eigenvalues -- -0.71989 -0.67143 -0.61002 -0.60314 -0.57171 Alpha occ. eigenvalues -- -0.52320 -0.50328 -0.48483 -0.46911 -0.45221 Alpha occ. eigenvalues -- -0.44998 -0.43758 -0.43391 -0.42433 -0.40572 Alpha occ. eigenvalues -- -0.37863 -0.36944 -0.34871 -0.34375 -0.32425 Alpha occ. eigenvalues -- -0.30663 -0.27684 -0.25686 -0.20771 Alpha virt. eigenvalues -- -0.08412 -0.04293 0.00734 0.03727 0.07756 Alpha virt. eigenvalues -- 0.08765 0.09802 0.11072 0.13783 0.14178 Alpha virt. eigenvalues -- 0.15634 0.16394 0.17040 0.18757 0.21067 Alpha virt. eigenvalues -- 0.23449 0.27186 0.30382 0.31020 0.31797 Alpha virt. eigenvalues -- 0.32999 0.35861 0.39788 0.41956 0.46776 Alpha virt. eigenvalues -- 0.47129 0.48065 0.48824 0.50320 0.51444 Alpha virt. eigenvalues -- 0.54613 0.56255 0.56845 0.58374 0.59319 Alpha virt. eigenvalues -- 0.60856 0.61883 0.62875 0.63929 0.64994 Alpha virt. eigenvalues -- 0.65627 0.67648 0.69461 0.71884 0.76631 Alpha virt. eigenvalues -- 0.79870 0.80728 0.81281 0.82407 0.82737 Alpha virt. eigenvalues -- 0.82987 0.85142 0.86343 0.88121 0.90585 Alpha virt. eigenvalues -- 0.92456 0.94015 0.94903 0.96922 1.00176 Alpha virt. eigenvalues -- 1.01088 1.01283 1.04944 1.06779 1.08209 Alpha virt. eigenvalues -- 1.08950 1.11235 1.13809 1.17475 1.17785 Alpha virt. eigenvalues -- 1.19434 1.22747 1.26175 1.28051 1.32980 Alpha virt. eigenvalues -- 1.35591 1.37642 1.41738 1.43422 1.44775 Alpha virt. eigenvalues -- 1.45865 1.47578 1.49713 1.53252 1.62428 Alpha virt. eigenvalues -- 1.67374 1.69848 1.73919 1.78821 1.79601 Alpha virt. eigenvalues -- 1.81269 1.81618 1.85047 1.88329 1.90054 Alpha virt. eigenvalues -- 1.92862 1.94372 1.94947 1.96339 1.97926 Alpha virt. eigenvalues -- 1.99353 2.02841 2.06751 2.07083 2.11125 Alpha virt. eigenvalues -- 2.14987 2.17261 2.19740 2.21783 2.24261 Alpha virt. eigenvalues -- 2.26564 2.28542 2.31704 2.33785 2.34215 Alpha virt. eigenvalues -- 2.38449 2.51412 2.55801 2.59910 2.61396 Alpha virt. eigenvalues -- 2.65060 2.71399 2.75941 2.77734 2.80384 Alpha virt. eigenvalues -- 2.81892 2.83268 2.95456 3.14540 3.36290 Alpha virt. eigenvalues -- 3.76173 3.84858 3.96946 4.06832 4.12285 Alpha virt. eigenvalues -- 4.13469 4.22048 4.28013 4.36841 4.40439 Alpha virt. eigenvalues -- 4.71974 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.01904 -19.16941 -19.14260 -10.23157 -10.22382 1 1 C 1S 0.00001 -0.00002 0.00002 0.00040 0.99247 2 2S 0.00005 -0.00011 0.00010 -0.00001 0.04990 3 2PX -0.00002 0.00002 0.00001 -0.00005 0.00019 4 2PY -0.00001 0.00004 0.00002 -0.00006 0.00005 5 2PZ 0.00001 0.00001 -0.00002 -0.00003 -0.00023 6 3S -0.00028 0.00065 -0.00086 -0.00198 -0.02037 7 3PX -0.00047 -0.00036 -0.00073 -0.00019 0.00209 8 3PY 0.00011 -0.00004 -0.00008 0.00015 -0.00152 9 3PZ -0.00017 -0.00031 -0.00007 0.00001 0.00192 10 4XX -0.00002 0.00000 0.00000 0.00000 -0.00892 11 4YY 0.00000 -0.00001 0.00003 0.00007 -0.00910 12 4ZZ 0.00000 -0.00001 0.00006 -0.00003 -0.00921 13 4XY -0.00001 0.00004 0.00001 -0.00002 -0.00009 14 4XZ 0.00002 0.00000 0.00000 0.00000 0.00015 15 4YZ -0.00001 -0.00001 0.00000 -0.00003 -0.00001 16 2 C 1S 0.00001 0.00005 0.00001 0.01858 0.01732 17 2S 0.00007 0.00020 0.00003 0.00046 0.00046 18 2PX 0.00000 0.00006 0.00000 -0.00019 -0.00005 19 2PY 0.00000 0.00001 -0.00002 -0.00029 0.00032 20 2PZ -0.00001 -0.00003 -0.00002 -0.00017 -0.00005 21 3S -0.00035 -0.00115 -0.00010 0.00585 0.00654 22 3PX 0.00023 0.00005 0.00025 0.00243 -0.00035 23 3PY 0.00010 -0.00003 -0.00003 0.00147 -0.00450 24 3PZ 0.00019 0.00014 0.00016 0.00079 -0.00031 25 4XX 0.00001 0.00004 0.00002 -0.00035 -0.00038 26 4YY 0.00001 0.00006 0.00002 -0.00048 -0.00064 27 4ZZ 0.00003 0.00010 0.00003 -0.00031 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0.88525 108 4S 0.49078 109 4PX 0.08899 110 4PY 0.11214 111 4PZ 0.25885 112 5XX 0.03885 113 5YY 0.04075 114 5ZZ 0.00909 115 5XY 0.13679 116 5XZ 0.06402 117 5YZ 0.05554 118 12 O 1S 1.99270 119 2S 0.93027 120 2PX 0.93704 121 2PY 0.95889 122 2PZ 0.96976 123 3S 0.96090 124 3PX 0.44784 125 3PY 0.62966 126 3PZ 0.62854 127 4XX 0.01108 128 4YY -0.00511 129 4ZZ -0.00590 130 4XY 0.00923 131 4XZ 0.00819 132 4YZ 0.00217 133 13 O 1S 1.99269 134 2S 0.93520 135 2PX 0.96369 136 2PY 0.95462 137 2PZ 0.92966 138 3S 0.95325 139 3PX 0.62936 140 3PY 0.44391 141 3PZ 0.64641 142 4XX -0.00400 143 4YY 0.01131 144 4ZZ -0.00714 145 4XY 0.00867 146 4XZ 0.00182 147 4YZ 0.00856 148 14 C 1S 1.99229 149 2S 0.71947 150 2PX 0.66705 151 2PY 0.75774 152 2PZ 0.58446 153 3S 0.65948 154 3PX 0.29308 155 3PY 0.30688 156 3PZ 0.34373 157 4XX -0.00271 158 4YY 0.01135 159 4ZZ -0.01423 160 4XY 0.00586 161 4XZ 0.00965 162 4YZ 0.00421 163 15 H 1S 0.52999 164 2S 0.28608 165 16 H 1S 0.52789 166 2S 0.28991 167 17 C 1S 1.99209 168 2S 0.69129 169 2PX 0.71427 170 2PY 0.73453 171 2PZ 0.61716 172 3S 0.71791 173 3PX 0.30139 174 3PY 0.37257 175 3PZ 0.41688 176 4XX -0.00242 177 4YY 0.00967 178 4ZZ -0.01344 179 4XY 0.00788 180 4XZ 0.00745 181 4YZ 0.00409 182 18 H 1S 0.52425 183 2S 0.27919 184 19 H 1S 0.52561 185 2S 0.29104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717397 0.465744 -0.040198 0.447322 -0.017915 -0.036312 2 C 0.465744 4.681293 0.004724 -0.010769 0.434987 -0.016767 3 H -0.040198 0.004724 0.587294 0.356346 0.000391 0.004463 4 C 0.447322 -0.010769 0.356346 5.002259 -0.058480 -0.026230 5 C -0.017915 0.434987 0.000391 -0.058480 4.997152 0.567920 6 C -0.036312 -0.016767 0.004463 -0.026230 0.567920 4.895387 7 C -0.015127 -0.036513 -0.043075 0.564636 -0.023388 0.466991 8 H 0.004545 -0.041342 0.000016 0.000411 0.354966 -0.042088 9 H 0.000730 0.003417 -0.000175 0.004460 -0.036604 0.358466 10 H 0.003572 0.000772 -0.005654 -0.037155 0.004458 -0.041287 11 S -0.041608 -0.012104 0.000047 -0.001247 0.000081 -0.000056 12 O 0.002185 0.000199 0.000002 0.000014 0.000000 0.000000 13 O -0.004782 -0.020028 -0.000005 -0.000243 -0.000628 0.000009 14 C -0.058191 0.487852 -0.000149 0.011628 -0.076135 0.008166 15 H -0.010916 -0.019921 -0.000006 -0.000074 0.004498 -0.000198 16 H 0.003936 -0.021318 0.000002 -0.000173 -0.006140 0.000149 17 C 0.414894 -0.074986 -0.009076 -0.084058 0.011943 -0.000494 18 H -0.020063 -0.007050 -0.000014 0.003818 -0.000055 0.000010 19 H -0.021713 0.003757 0.006322 -0.005225 -0.000154 0.000017 7 8 9 10 11 12 1 C -0.015127 0.004545 0.000730 0.003572 -0.041608 0.002185 2 C -0.036513 -0.041342 0.003417 0.000772 -0.012104 0.000199 3 H -0.043075 0.000016 -0.000175 -0.005654 0.000047 0.000002 4 C 0.564636 0.000411 0.004460 -0.037155 -0.001247 0.000014 5 C -0.023388 0.354966 -0.036604 0.004458 0.000081 0.000000 6 C 0.466991 -0.042088 0.358466 -0.041287 -0.000056 0.000000 7 C 4.880858 0.004548 -0.041504 0.356748 0.000362 0.000000 8 H 0.004548 0.589228 -0.005610 -0.000181 0.000002 0.000000 9 H -0.041504 -0.005610 0.582846 -0.004743 0.000001 0.000000 10 H 0.356748 -0.000181 -0.004743 0.581193 -0.000001 0.000000 11 S 0.000362 0.000002 0.000001 -0.000001 14.945315 0.219509 12 O 0.000000 0.000000 0.000000 0.000000 0.219509 8.285700 13 O 0.000045 -0.000001 0.000000 0.000000 0.102149 -0.016689 14 C -0.000476 -0.008775 -0.000200 0.000008 0.004873 -0.000001 15 H 0.000007 -0.000012 0.000002 0.000000 -0.002996 0.000043 16 H 0.000021 0.006221 -0.000013 0.000000 -0.000348 -0.000004 17 C 0.008386 -0.000139 0.000007 -0.000198 0.059398 -0.018927 18 H -0.000199 -0.000007 0.000000 0.000002 -0.014439 0.002303 19 H 0.000177 0.000002 0.000000 -0.000014 -0.007671 0.000945 13 14 15 16 17 18 1 C -0.004782 -0.058191 -0.010916 0.003936 0.414894 -0.020063 2 C -0.020028 0.487852 -0.019921 -0.021318 -0.074986 -0.007050 3 H -0.000005 -0.000149 -0.000006 0.000002 -0.009076 -0.000014 4 C -0.000243 0.011628 -0.000074 -0.000173 -0.084058 0.003818 5 C -0.000628 -0.076135 0.004498 -0.006140 0.011943 -0.000055 6 C 0.000009 0.008166 -0.000198 0.000149 -0.000494 0.000010 7 C 0.000045 -0.000476 0.000007 0.000021 0.008386 -0.000199 8 H -0.000001 -0.008775 -0.000012 0.006221 -0.000139 -0.000007 9 H 0.000000 -0.000200 0.000002 -0.000013 0.000007 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000198 0.000002 11 S 0.102149 0.004873 -0.002996 -0.000348 0.059398 -0.014439 12 O -0.016689 -0.000001 0.000043 -0.000004 -0.018927 0.002303 13 O 8.435335 -0.007927 -0.013691 -0.001088 -0.001384 -0.003766 14 C -0.007927 5.306611 0.357029 0.356881 -0.050644 0.007367 15 H -0.013691 0.357029 0.527788 -0.037035 0.005310 0.006312 16 H -0.001088 0.356881 -0.037035 0.516404 0.000461 -0.000148 17 C -0.001384 -0.050644 0.005310 0.000461 5.612113 0.340416 18 H -0.003766 0.007367 0.006312 -0.000148 0.340416 0.522045 19 H 0.000708 0.000390 -0.000074 0.000001 0.358290 -0.033096 19 1 C -0.021713 2 C 0.003757 3 H 0.006322 4 C -0.005225 5 C -0.000154 6 C 0.000017 7 C 0.000177 8 H 0.000002 9 H 0.000000 10 H -0.000014 11 S -0.007671 12 O 0.000945 13 O 0.000708 14 C 0.000390 15 H -0.000074 16 H 0.000001 17 C 0.358290 18 H -0.033096 19 H 0.513985 Mulliken charges: 1 1 C 0.206500 2 C 0.178052 3 H 0.138743 4 C -0.167239 5 C -0.156895 6 C -0.138147 7 C -0.122495 8 H 0.138217 9 H 0.138921 10 H 0.142480 11 S 0.748735 12 O -0.475279 13 O -0.468016 14 C -0.338307 15 H 0.183935 16 H 0.182191 17 C -0.571312 18 H 0.196562 19 H 0.183353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206500 2 C 0.178052 4 C -0.028496 5 C -0.018678 6 C 0.000774 7 C 0.019985 11 S 0.748735 12 O -0.475279 13 O -0.468016 14 C 0.027819 17 C -0.191397 APT charges: 1 1 C -0.338660 2 C -0.382963 3 H 0.502263 4 C -0.629523 5 C -0.614559 6 C -0.416320 7 C -0.381789 8 H 0.554279 9 H 0.766390 10 H 0.743880 11 S -0.016277 12 O 0.120750 13 O -0.337656 14 C -0.683419 15 H 0.420516 16 H 0.590716 17 C -0.878827 18 H 0.439913 19 H 0.541285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.338660 2 C -0.382963 4 C -0.127259 5 C -0.060280 6 C 0.350071 7 C 0.362091 11 S -0.016277 12 O 0.120750 13 O -0.337656 14 C 0.327813 17 C 0.102371 Electronic spatial extent (au): = 1934.6531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8208 Y= 0.2644 Z= 1.0155 Tot= 3.9622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8648 YY= -63.5634 ZZ= -69.8213 XY= 1.5701 XZ= 4.6878 YZ= 1.4358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7816 YY= 6.5197 ZZ= 0.2618 XY= 1.5701 XZ= 4.6878 YZ= 1.4358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.3845 YYY= 3.8977 ZZZ= -4.3264 XYY= -2.2890 XXY= 7.2083 XXZ= -12.8650 XZZ= 15.9443 YZZ= 1.4643 YYZ= 2.2784 XYZ= 0.2740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1775.2980 YYYY= -519.3015 ZZZZ= -248.6968 XXXY= 42.6934 XXXZ= 38.0682 YYYX= -6.2943 YYYZ= 0.8612 ZZZX= -3.8846 ZZZY= 0.5332 XXYY= -369.1738 XXZZ= -314.8650 YYZZ= -140.5438 XXYZ= 2.6256 YYXZ= 9.4277 ZZXY= 0.4445 N-N= 6.917793893041D+02 E-N=-3.400473292900D+03 KE= 8.528959543376D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.019039 120.980526 2 O -19.169409 29.026131 3 O -19.142603 29.027500 4 O -10.231567 15.882995 5 O -10.223822 15.881995 6 O -10.213889 15.881334 7 O -10.210346 15.879555 8 O -10.209071 15.881039 9 O -10.208838 15.880184 10 O -10.205478 15.881590 11 O -10.203158 15.881586 12 O -8.059648 18.514555 13 O -6.024258 17.491228 14 O -6.022034 17.522561 15 O -6.018020 17.525581 16 O -1.101412 2.778085 17 O -1.017530 2.947084 18 O -0.874614 1.493819 19 O -0.800719 1.557621 20 O -0.787026 1.581290 21 O -0.719888 1.639074 22 O -0.671429 1.452806 23 O -0.610021 1.422952 24 O -0.603140 2.372162 25 O -0.571708 2.018219 26 O -0.523197 1.099903 27 O -0.503277 1.176198 28 O -0.484826 1.394762 29 O -0.469110 1.819497 30 O -0.452210 2.221327 31 O -0.449975 1.926448 32 O -0.437576 1.246305 33 O -0.433908 1.676000 34 O -0.424332 1.173413 35 O -0.405716 1.368152 36 O -0.378630 1.250408 37 O -0.369439 1.481645 38 O -0.348710 1.415107 39 O -0.343748 1.898505 40 O -0.324251 2.264935 41 O -0.306629 1.548201 42 O -0.276843 1.408462 43 O -0.256858 2.014529 44 O -0.207707 1.662710 45 V -0.084122 1.648667 46 V -0.042931 2.214761 47 V 0.007337 1.475609 48 V 0.037269 1.715897 49 V 0.077556 1.875564 50 V 0.087651 1.018499 51 V 0.098018 1.691769 52 V 0.110723 0.996839 53 V 0.137829 1.169050 54 V 0.141779 1.563288 55 V 0.156342 1.340747 56 V 0.163939 1.164249 57 V 0.170397 1.475277 58 V 0.187569 1.277616 59 V 0.210670 1.531114 60 V 0.234494 1.748261 61 V 0.271863 1.562334 62 V 0.303820 2.050369 63 V 0.310200 1.516771 64 V 0.317971 1.618691 65 V 0.329990 1.677360 66 V 0.358608 2.350267 67 V 0.397877 1.661336 68 V 0.419556 1.946233 69 V 0.467756 1.815649 70 V 0.471295 2.948740 71 V 0.480648 2.671772 72 V 0.488237 2.142538 73 V 0.503202 1.937640 74 V 0.514438 2.018947 75 V 0.546126 2.074635 76 V 0.562549 2.074989 77 V 0.568452 2.235210 78 V 0.583736 1.762609 79 V 0.593188 2.249240 80 V 0.608564 2.077585 81 V 0.618830 2.157709 82 V 0.628746 2.259051 83 V 0.639288 2.325530 84 V 0.649944 2.323722 85 V 0.656268 2.445826 86 V 0.676484 2.524094 87 V 0.694606 2.320300 88 V 0.718840 2.624652 89 V 0.766312 2.486187 90 V 0.798703 2.523411 91 V 0.807283 2.536628 92 V 0.812808 2.808752 93 V 0.824074 2.596869 94 V 0.827367 2.703769 95 V 0.829867 2.740647 96 V 0.851418 2.715448 97 V 0.863434 2.688648 98 V 0.881206 2.512171 99 V 0.905847 2.628694 100 V 0.924558 2.731434 101 V 0.940152 2.667809 102 V 0.949034 2.795929 103 V 0.969225 2.714665 104 V 1.001755 2.794599 105 V 1.010878 2.643564 106 V 1.012834 2.525046 107 V 1.049439 2.907367 108 V 1.067791 2.684773 109 V 1.082092 2.611722 110 V 1.089501 3.039032 111 V 1.112350 2.600895 112 V 1.138088 3.191132 113 V 1.174749 2.995920 114 V 1.177853 3.282708 115 V 1.194343 2.446177 116 V 1.227468 3.073400 117 V 1.261755 2.488921 118 V 1.280514 2.717585 119 V 1.329798 2.663441 120 V 1.355913 2.683692 121 V 1.376416 2.701054 122 V 1.417376 2.702694 123 V 1.434220 2.600499 124 V 1.447753 2.637721 125 V 1.458649 2.697032 126 V 1.475779 2.669616 127 V 1.497130 2.796875 128 V 1.532517 2.774774 129 V 1.624285 2.806375 130 V 1.673741 2.869279 131 V 1.698477 2.966646 132 V 1.739186 3.097999 133 V 1.788207 2.908035 134 V 1.796008 2.877589 135 V 1.812686 3.008156 136 V 1.816176 2.908818 137 V 1.850465 3.214862 138 V 1.883291 3.158191 139 V 1.900539 3.225591 140 V 1.928618 3.370457 141 V 1.943724 3.314220 142 V 1.949473 3.363256 143 V 1.963393 3.486705 144 V 1.979262 3.388125 145 V 1.993529 3.377088 146 V 2.028410 3.421496 147 V 2.067513 3.414470 148 V 2.070832 3.369891 149 V 2.111252 3.505807 150 V 2.149865 3.571375 151 V 2.172612 3.473850 152 V 2.197398 3.484281 153 V 2.217830 3.602911 154 V 2.242614 3.671562 155 V 2.265640 3.656764 156 V 2.285418 3.589375 157 V 2.317038 3.789937 158 V 2.337849 3.728315 159 V 2.342150 3.676513 160 V 2.384493 3.824051 161 V 2.514116 4.228099 162 V 2.558013 3.888697 163 V 2.599103 4.098653 164 V 2.613961 3.940543 165 V 2.650595 4.434114 166 V 2.713992 4.320189 167 V 2.759408 4.551857 168 V 2.777340 4.940440 169 V 2.803838 4.598362 170 V 2.818919 4.819524 171 V 2.832682 4.949159 172 V 2.954563 4.792971 173 V 3.145401 4.956686 174 V 3.362896 5.207246 175 V 3.761726 10.361480 176 V 3.848576 10.482636 177 V 3.969464 12.557522 178 V 4.068319 10.196880 179 V 4.122853 10.193610 180 V 4.134693 10.269415 181 V 4.220480 10.215211 182 V 4.280133 10.512515 183 V 4.368408 10.215837 184 V 4.404386 10.202541 185 V 4.719743 10.484619 Total kinetic energy from orbitals= 8.528959543376D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 318.512 -24.568 232.615 10.244 2.799 115.283 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 -0.035123160 0.000841264 -0.001447977 2 6 -0.022469312 -0.008589678 -0.002319933 3 1 -0.001026479 0.001421326 -0.000912506 4 6 0.019067788 0.004065434 0.008553517 5 6 0.014880093 0.005916061 0.006061683 6 6 -0.004261185 -0.015448974 -0.001774305 7 6 -0.011361523 0.013428836 -0.005755495 8 1 -0.000453236 -0.002502838 -0.000200429 9 1 0.001505843 0.002059978 0.000897607 10 1 0.003053417 -0.000455016 0.001688813 11 16 -0.048076015 -0.073610674 -0.056949918 12 8 0.067514605 0.001241976 0.035362061 13 8 0.002744505 0.065165989 0.001981613 14 6 0.008269373 0.009480695 0.010655966 15 1 -0.004802193 -0.000540926 0.002776906 16 1 -0.004645789 0.000860491 0.000243858 17 6 0.019847083 -0.003081827 0.002596512 18 1 -0.001553780 0.003562088 0.000640903 19 1 -0.003110036 -0.003814203 -0.002098876 ------------------------------------------------------------------- Cartesian Forces: Max 0.073610674 RMS 0.020951291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076492206 RMS 0.015887011 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02641 0.00248 0.01192 0.01375 0.01592 Eigenvalues --- 0.01831 0.01981 0.02037 0.02183 0.02220 Eigenvalues --- 0.02628 0.02704 0.02835 0.03219 0.03792 Eigenvalues --- 0.05071 0.08639 0.10890 0.11038 0.11395 Eigenvalues --- 0.11704 0.12312 0.12444 0.12714 0.14396 Eigenvalues --- 0.17359 0.18372 0.18701 0.19644 0.20877 Eigenvalues --- 0.23687 0.28254 0.30772 0.32227 0.35073 Eigenvalues --- 0.35337 0.35548 0.35625 0.35772 0.36249 Eigenvalues --- 0.36322 0.37166 0.37351 0.45686 0.53178 Eigenvalues --- 0.54250 0.54877 0.58629 0.67327 0.76687 Eigenvalues --- 0.98096 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 -0.53724 0.37531 -0.32609 0.29025 -0.28195 D37 D38 D35 D36 R16 1 -0.22188 -0.19782 0.18792 0.14731 -0.12357 RFO step: Lambda0=2.021273308D-03 Lambda=-3.95888449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.05526418 RMS(Int)= 0.00431192 Iteration 2 RMS(Cart)= 0.00658733 RMS(Int)= 0.00010111 Iteration 3 RMS(Cart)= 0.00003475 RMS(Int)= 0.00009505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75783 -0.00684 0.00000 0.00995 0.00995 2.76778 R2 2.76109 -0.01454 0.00000 -0.02411 -0.02411 2.73699 R3 2.59242 0.01491 0.00000 0.01479 0.01479 2.60721 R4 2.75657 -0.01025 0.00000 -0.01653 -0.01653 2.74004 R5 2.58994 0.01457 0.00000 -0.00057 -0.00057 2.58936 R6 2.05839 -0.00169 0.00000 -0.00325 -0.00325 2.05514 R7 2.55917 0.00777 0.00000 0.01098 0.01099 2.57016 R8 2.55901 0.00557 0.00000 0.00749 0.00749 2.56651 R9 2.06101 -0.00235 0.00000 -0.00474 -0.00474 2.05626 R10 2.73633 -0.01053 0.00000 -0.01601 -0.01601 2.72032 R11 2.05540 -0.00116 0.00000 -0.00218 -0.00218 2.05322 R12 2.06011 -0.00235 0.00000 -0.00426 -0.00426 2.05584 R13 2.69829 0.07048 0.00000 0.05543 0.05543 2.75372 R14 2.74754 0.07520 0.00000 0.05040 0.05040 2.79795 R15 3.92604 0.03143 0.00000 0.22541 0.22540 4.15144 R16 4.17101 -0.00163 0.00000 0.07364 0.07361 4.24462 R17 2.04830 -0.00048 0.00000 -0.00884 -0.00875 2.03955 R18 2.04805 0.00123 0.00000 0.00224 0.00224 2.05028 R19 2.05048 0.00141 0.00000 -0.00147 -0.00147 2.04901 R20 2.04582 0.00292 0.00000 0.00433 0.00433 2.05015 A1 2.05097 0.00284 0.00000 -0.00227 -0.00227 2.04871 A2 2.12255 -0.00219 0.00000 0.01042 0.01041 2.13296 A3 2.10301 -0.00086 0.00000 -0.00753 -0.00754 2.09547 A4 2.06225 0.00021 0.00000 0.00211 0.00210 2.06435 A5 2.11016 0.00858 0.00000 0.00881 0.00881 2.11897 A6 2.10298 -0.00858 0.00000 -0.01011 -0.01012 2.09286 A7 2.04208 0.00121 0.00000 0.00735 0.00735 2.04942 A8 2.12249 -0.00045 0.00000 0.00124 0.00125 2.12373 A9 2.11845 -0.00076 0.00000 -0.00860 -0.00860 2.10985 A10 2.12386 0.00067 0.00000 0.00015 0.00014 2.12401 A11 2.04202 0.00069 0.00000 0.00560 0.00560 2.04762 A12 2.11725 -0.00137 0.00000 -0.00577 -0.00577 2.11148 A13 2.09759 -0.00209 0.00000 -0.00318 -0.00318 2.09441 A14 2.12717 -0.00146 0.00000 -0.01136 -0.01136 2.11581 A15 2.05843 0.00356 0.00000 0.01454 0.01454 2.07297 A16 2.10878 -0.00118 0.00000 0.00191 0.00192 2.11070 A17 2.12109 -0.00210 0.00000 -0.01559 -0.01559 2.10551 A18 2.05331 0.00328 0.00000 0.01367 0.01367 2.06698 A19 2.24688 -0.07649 0.00000 -0.14665 -0.14665 2.10023 A20 2.12814 0.02297 0.00000 -0.02132 -0.02131 2.10683 A21 1.87610 0.01330 0.00000 -0.00342 -0.00338 1.87272 A22 1.67308 0.03889 0.00000 0.02065 0.02073 1.69381 A23 2.16438 -0.00168 0.00000 0.00062 0.00053 2.16491 A24 2.13122 -0.01013 0.00000 -0.01822 -0.01842 2.11280 A25 1.72906 -0.01452 0.00000 0.01195 0.01217 1.74123 A26 1.97822 0.01007 0.00000 0.02202 0.02184 2.00006 A27 2.14667 -0.00232 0.00000 -0.00152 -0.00180 2.14487 A28 2.12629 -0.00392 0.00000 -0.01706 -0.01734 2.10895 A29 1.94798 0.00555 0.00000 0.03498 0.03468 1.98265 D1 -0.01405 0.00083 0.00000 0.00096 0.00097 -0.01308 D2 -3.02252 -0.00028 0.00000 -0.00507 -0.00512 -3.02763 D3 3.00437 -0.00118 0.00000 0.00609 0.00613 3.01049 D4 -0.00410 -0.00230 0.00000 0.00005 0.00004 -0.00406 D5 -3.13213 -0.00092 0.00000 -0.00170 -0.00170 -3.13384 D6 -0.01009 -0.00078 0.00000 -0.00227 -0.00228 -0.01237 D7 0.13119 0.00117 0.00000 -0.00809 -0.00807 0.12312 D8 -3.02996 0.00131 0.00000 -0.00866 -0.00864 -3.03860 D9 0.49633 0.00143 0.00000 -0.06440 -0.06445 0.43188 D10 -3.04838 0.00050 0.00000 -0.00584 -0.00580 -3.05418 D11 -2.77206 -0.00039 0.00000 -0.05871 -0.05874 -2.83081 D12 -0.03359 -0.00132 0.00000 -0.00015 -0.00010 -0.03369 D13 0.02954 -0.00045 0.00000 0.00111 0.00112 0.03066 D14 -3.12320 -0.00087 0.00000 -0.00150 -0.00150 -3.12470 D15 3.03857 0.00202 0.00000 0.00862 0.00860 3.04717 D16 -0.11416 0.00160 0.00000 0.00600 0.00597 -0.10819 D17 1.07888 0.00299 0.00000 -0.00250 -0.00240 1.07648 D18 -0.39424 -0.00464 0.00000 0.05960 0.05959 -0.33464 D19 2.90386 0.00894 0.00000 0.02101 0.02090 2.92476 D20 -1.92649 0.00114 0.00000 -0.00965 -0.00954 -1.93603 D21 2.88358 -0.00650 0.00000 0.05245 0.05245 2.93604 D22 -0.10151 0.00709 0.00000 0.01387 0.01376 -0.08775 D23 0.02017 0.00027 0.00000 0.00151 0.00152 0.02170 D24 -3.12229 0.00024 0.00000 0.00139 0.00139 -3.12090 D25 3.14136 0.00044 0.00000 0.00110 0.00112 -3.14071 D26 -0.00110 0.00041 0.00000 0.00098 0.00098 -0.00012 D27 -0.02043 -0.00002 0.00000 -0.00193 -0.00193 -0.02237 D28 3.12321 -0.00010 0.00000 -0.00127 -0.00127 3.12194 D29 3.13278 0.00041 0.00000 0.00073 0.00071 3.13349 D30 -0.00676 0.00033 0.00000 0.00138 0.00137 -0.00539 D31 -0.00486 0.00013 0.00000 0.00065 0.00065 -0.00421 D32 3.13756 0.00017 0.00000 0.00079 0.00080 3.13836 D33 3.13476 0.00020 0.00000 -0.00001 -0.00002 3.13473 D34 -0.00600 0.00024 0.00000 0.00013 0.00012 -0.00588 D35 -1.82036 0.00809 0.00000 0.03461 0.03499 -1.78536 D36 -1.33184 0.00497 0.00000 0.02089 0.02050 -1.31134 D37 -0.98858 -0.01310 0.00000 0.01739 0.01755 -0.97103 D38 3.13246 -0.00939 0.00000 0.02816 0.02809 -3.12264 Item Value Threshold Converged? Maximum Force 0.076492 0.000450 NO RMS Force 0.015887 0.000300 NO Maximum Displacement 0.260141 0.001800 NO RMS Displacement 0.060438 0.001200 NO Predicted change in Energy=-1.875921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605951 -0.619654 0.646938 2 6 0 -0.900624 0.808838 0.513645 3 1 0 -1.372004 -2.613893 0.237643 4 6 0 -1.586695 -1.552971 0.132366 5 6 0 -2.137938 1.197417 -0.134784 6 6 0 -3.029795 0.275508 -0.581111 7 6 0 -2.745032 -1.128528 -0.440253 8 1 0 -2.333556 2.262644 -0.239895 9 1 0 -3.963048 0.575409 -1.049743 10 1 0 -3.478668 -1.844820 -0.803903 11 16 0 2.079247 -0.203061 -0.649789 12 8 0 3.380910 -0.513538 -0.072960 13 8 0 1.555949 1.181493 -0.612751 14 6 0 0.023499 1.762993 0.849983 15 1 0 0.873748 1.581666 1.489553 16 1 0 -0.115867 2.801252 0.567595 17 6 0 0.609530 -1.079714 1.110029 18 1 0 1.256793 -0.490917 1.750384 19 1 0 0.833592 -2.141123 1.124123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464647 0.000000 3 H 2.175166 3.466044 0.000000 4 C 1.448352 2.488818 1.087533 0.000000 5 C 2.501964 1.449965 3.905309 2.817779 0.000000 6 C 2.860846 2.452815 3.430344 2.436170 1.358136 7 C 2.452877 2.839921 2.133321 1.360070 2.423199 8 H 3.475448 2.175929 4.993319 3.905804 1.088128 9 H 3.946771 3.446318 4.306102 3.402123 2.134261 10 H 3.443613 3.927359 2.472715 2.131041 3.391237 11 S 3.010870 3.355168 4.302416 3.984113 4.473390 12 O 4.052724 4.519328 5.205589 5.079339 5.778311 13 O 3.082979 2.728075 4.868371 4.231868 3.724715 14 C 2.472740 1.370233 4.634600 3.755439 2.441608 15 H 2.783042 2.167500 4.920711 4.209714 3.443308 16 H 3.456744 2.142071 5.568711 4.616495 2.674770 17 C 1.379675 2.490556 2.653534 2.450144 3.779347 18 H 2.168866 2.805946 3.702159 3.439675 4.234209 19 H 2.148222 3.475984 2.423637 2.680913 4.643349 6 7 8 9 10 6 C 0.000000 7 C 1.439530 0.000000 8 H 2.133047 3.421915 0.000000 9 H 1.086516 2.181385 2.481503 0.000000 10 H 2.178741 1.087905 4.301238 2.480438 0.000000 11 S 5.131866 4.916712 5.071543 6.105350 5.797373 12 O 6.479039 6.167680 6.355327 7.488233 7.025696 13 O 4.674490 4.885119 4.054153 5.569346 5.877285 14 C 3.685545 4.205992 2.644465 4.572949 5.293093 15 H 4.607748 4.915778 3.706956 5.554743 5.995354 16 H 4.023666 4.834401 2.420803 4.729795 5.897069 17 C 4.235713 3.695787 4.653537 5.320951 4.578415 18 H 4.939444 4.606521 4.943067 6.018679 5.548155 19 H 4.865562 4.034746 5.593259 5.925622 4.732935 11 12 13 14 15 11 S 0.000000 12 O 1.457208 0.000000 13 O 1.480609 2.548527 0.000000 14 C 3.215709 4.160124 2.196847 0.000000 15 H 3.035665 3.621766 2.246156 1.079283 0.000000 16 H 3.914900 4.860616 2.609943 1.084964 1.821190 17 C 2.454699 3.066034 2.996120 2.914110 2.701258 18 H 2.553453 2.799459 2.910473 2.722471 2.123760 19 H 2.907663 3.251287 3.818155 3.996690 3.740897 16 17 18 19 16 H 0.000000 17 C 3.985264 0.000000 18 H 3.757866 1.084290 0.000000 19 H 5.063425 1.084893 1.815071 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 -0.641312 -0.627824 0.633867 2 6 0 -0.922247 0.805447 0.524317 3 1 0 -1.422307 -2.607359 0.183496 4 6 0 -1.626750 -1.542815 0.095881 5 6 0 -2.151469 1.216816 -0.125443 6 6 0 -3.048401 0.311199 -0.594384 7 6 0 -2.777210 -1.097665 -0.476897 8 1 0 -2.336804 2.285490 -0.212684 9 1 0 -3.975632 0.627922 -1.063901 10 1 0 -3.514668 -1.800627 -0.858391 11 16 0 2.056508 -0.212410 -0.636777 12 8 0 3.351275 -0.544992 -0.056758 13 8 0 1.545378 1.175949 -0.578381 14 6 0 0.008006 1.744984 0.884090 15 1 0 0.852106 1.544497 1.526081 16 1 0 -0.120082 2.789367 0.619503 17 6 0 0.566734 -1.107134 1.096887 18 1 0 1.214749 -0.535825 1.752149 19 1 0 0.781182 -2.170615 1.093390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102641 0.6578011 0.5697145 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 682.4217025894 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= 4.66D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006325 0.005105 0.002804 Ang= -0.99 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) = -858.191189304 A.U. after 15 cycles NFock= 15 Conv=0.63D-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 -0.014552473 0.000758792 0.000464723 2 6 -0.009539756 -0.004290802 -0.000938976 3 1 -0.000535543 0.000407170 -0.000607152 4 6 0.007603448 0.001536216 0.003185872 5 6 0.006068965 0.002396074 0.002247942 6 6 -0.001901675 -0.006405247 -0.000508947 7 6 -0.004610463 0.005523706 -0.002233934 8 1 -0.000327639 -0.000891572 -0.000235529 9 1 0.000622425 0.001046167 0.000343883 10 1 0.001276874 -0.000450164 0.000681142 11 16 -0.013356914 -0.029942692 -0.022873568 12 8 0.023683625 0.002269587 0.016296366 13 8 0.000656500 0.023445905 -0.004823297 14 6 0.002400085 0.005529119 0.005472896 15 1 -0.001505804 -0.000483379 0.003263832 16 1 -0.002461407 0.000320084 0.000867275 17 6 0.009423508 -0.000969583 -0.000572184 18 1 -0.000993898 0.001627586 0.000429610 19 1 -0.001949858 -0.001426969 -0.000459955 ------------------------------------------------------------------- Cartesian Forces: Max 0.029942692 RMS 0.008097713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029691643 RMS 0.006121547 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02198 0.00273 0.01195 0.01371 0.01591 Eigenvalues --- 0.01833 0.01986 0.02036 0.02183 0.02224 Eigenvalues --- 0.02627 0.02704 0.02834 0.03168 0.03793 Eigenvalues --- 0.05054 0.08657 0.10883 0.11017 0.11381 Eigenvalues --- 0.11703 0.12312 0.12445 0.12712 0.14394 Eigenvalues --- 0.17357 0.18318 0.18693 0.19617 0.20777 Eigenvalues --- 0.23672 0.28377 0.31346 0.32245 0.35087 Eigenvalues --- 0.35336 0.35536 0.35625 0.35770 0.36249 Eigenvalues --- 0.36322 0.37165 0.37351 0.45596 0.53178 Eigenvalues --- 0.54245 0.54863 0.58519 0.66919 0.76507 Eigenvalues --- 0.96303 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 -0.52459 0.37772 -0.31859 0.28988 -0.27189 D37 D38 D35 D36 A21 1 -0.24181 -0.21193 0.20667 0.16633 -0.13270 RFO step: Lambda0=4.000218175D-04 Lambda=-9.98461349D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.05100075 RMS(Int)= 0.00540798 Iteration 2 RMS(Cart)= 0.01120124 RMS(Int)= 0.00020254 Iteration 3 RMS(Cart)= 0.00005685 RMS(Int)= 0.00019654 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76778 -0.00350 0.00000 0.00713 0.00713 2.77491 R2 2.73699 -0.00541 0.00000 -0.00895 -0.00895 2.72804 R3 2.60721 0.00576 0.00000 0.00507 0.00507 2.61227 R4 2.74004 -0.00382 0.00000 -0.00218 -0.00217 2.73786 R5 2.58936 0.00670 0.00000 -0.00476 -0.00476 2.58461 R6 2.05514 -0.00056 0.00000 -0.00117 -0.00117 2.05397 R7 2.57016 0.00306 0.00000 0.00405 0.00405 2.57421 R8 2.56651 0.00237 0.00000 0.00178 0.00178 2.56829 R9 2.05626 -0.00079 0.00000 -0.00199 -0.00199 2.05428 R10 2.72032 -0.00412 0.00000 -0.00501 -0.00501 2.71531 R11 2.05322 -0.00039 0.00000 -0.00075 -0.00075 2.05247 R12 2.05584 -0.00079 0.00000 -0.00172 -0.00172 2.05412 R13 2.75372 0.02712 0.00000 0.02885 0.02885 2.78258 R14 2.79795 0.02969 0.00000 0.01925 0.01925 2.81719 R15 4.15144 0.01585 0.00000 0.24758 0.24741 4.39885 R16 4.24462 0.00067 0.00000 0.12796 0.12815 4.37277 R17 2.03955 0.00051 0.00000 -0.00098 -0.00102 2.03853 R18 2.05028 0.00040 0.00000 0.00124 0.00124 2.05153 R19 2.04901 0.00054 0.00000 -0.00089 -0.00089 2.04812 R20 2.05015 0.00099 0.00000 0.00164 0.00164 2.05179 A1 2.04871 0.00133 0.00000 0.00003 0.00001 2.04871 A2 2.13296 -0.00164 0.00000 0.00422 0.00422 2.13718 A3 2.09547 0.00020 0.00000 -0.00344 -0.00345 2.09202 A4 2.06435 0.00005 0.00000 -0.00185 -0.00187 2.06248 A5 2.11897 0.00309 0.00000 0.01105 0.01104 2.13001 A6 2.09286 -0.00307 0.00000 -0.00809 -0.00811 2.08475 A7 2.04942 0.00078 0.00000 0.00504 0.00504 2.05446 A8 2.12373 -0.00024 0.00000 0.00123 0.00122 2.12495 A9 2.10985 -0.00053 0.00000 -0.00631 -0.00631 2.10354 A10 2.12401 0.00026 0.00000 0.00088 0.00087 2.12488 A11 2.04762 0.00046 0.00000 0.00322 0.00322 2.05084 A12 2.11148 -0.00072 0.00000 -0.00408 -0.00408 2.10740 A13 2.09441 -0.00084 0.00000 -0.00027 -0.00027 2.09413 A14 2.11581 -0.00082 0.00000 -0.00803 -0.00803 2.10777 A15 2.07297 0.00165 0.00000 0.00829 0.00829 2.08126 A16 2.11070 -0.00056 0.00000 0.00002 0.00001 2.11071 A17 2.10551 -0.00105 0.00000 -0.00898 -0.00897 2.09653 A18 2.06698 0.00161 0.00000 0.00896 0.00896 2.07594 A19 2.10023 -0.02507 0.00000 -0.04396 -0.04396 2.05627 A20 2.10683 0.00840 0.00000 -0.03639 -0.03730 2.06953 A21 1.87272 0.00419 0.00000 -0.05627 -0.05535 1.81737 A22 1.69381 0.01590 0.00000 -0.02357 -0.02328 1.67053 A23 2.16491 -0.00054 0.00000 0.00535 0.00479 2.16970 A24 2.11280 -0.00460 0.00000 -0.01506 -0.01510 2.09770 A25 1.74123 -0.00459 0.00000 0.04173 0.04170 1.78292 A26 2.00006 0.00457 0.00000 0.01342 0.01341 2.01347 A27 2.14487 -0.00125 0.00000 -0.00745 -0.00745 2.13742 A28 2.10895 -0.00196 0.00000 -0.01197 -0.01197 2.09698 A29 1.98265 0.00272 0.00000 0.01924 0.01924 2.00190 D1 -0.01308 0.00024 0.00000 0.01222 0.01222 -0.00086 D2 -3.02763 -0.00020 0.00000 0.00290 0.00285 -3.02478 D3 3.01049 -0.00088 0.00000 0.01982 0.01984 3.03034 D4 -0.00406 -0.00132 0.00000 0.01050 0.01048 0.00642 D5 -3.13384 -0.00054 0.00000 -0.00839 -0.00839 3.14096 D6 -0.01237 -0.00040 0.00000 -0.01111 -0.01112 -0.02349 D7 0.12312 0.00069 0.00000 -0.01636 -0.01634 0.10678 D8 -3.03860 0.00083 0.00000 -0.01907 -0.01907 -3.05767 D9 0.43188 0.00105 0.00000 -0.02704 -0.02704 0.40484 D10 -3.05418 -0.00018 0.00000 -0.02406 -0.02407 -3.07825 D11 -2.83081 -0.00003 0.00000 -0.01899 -0.01899 -2.84980 D12 -0.03369 -0.00126 0.00000 -0.01602 -0.01602 -0.04970 D13 0.03066 0.00005 0.00000 -0.00592 -0.00591 0.02474 D14 -3.12470 -0.00024 0.00000 -0.00436 -0.00434 -3.12904 D15 3.04717 0.00094 0.00000 0.00468 0.00463 3.05180 D16 -0.10819 0.00065 0.00000 0.00624 0.00620 -0.10199 D17 1.07648 0.00009 0.00000 0.00158 0.00143 1.07791 D18 -0.33464 -0.00215 0.00000 0.07283 0.07297 -0.26167 D19 2.92476 0.00370 0.00000 0.03177 0.03179 2.95655 D20 -1.93603 -0.00059 0.00000 -0.00836 -0.00852 -1.94455 D21 2.93604 -0.00283 0.00000 0.06288 0.06302 2.99906 D22 -0.08775 0.00302 0.00000 0.02183 0.02184 -0.06591 D23 0.02170 0.00025 0.00000 0.00321 0.00322 0.02492 D24 -3.12090 0.00011 0.00000 0.00323 0.00323 -3.11766 D25 -3.14071 0.00041 0.00000 0.00054 0.00055 -3.14016 D26 -0.00012 0.00027 0.00000 0.00056 0.00056 0.00044 D27 -0.02237 -0.00018 0.00000 -0.00222 -0.00222 -0.02459 D28 3.12194 -0.00012 0.00000 0.00186 0.00185 3.12379 D29 3.13349 0.00011 0.00000 -0.00390 -0.00390 3.12959 D30 -0.00539 0.00017 0.00000 0.00018 0.00017 -0.00522 D31 -0.00421 0.00004 0.00000 0.00375 0.00377 -0.00044 D32 3.13836 0.00018 0.00000 0.00375 0.00376 -3.14106 D33 3.13473 -0.00002 0.00000 -0.00025 -0.00027 3.13447 D34 -0.00588 0.00012 0.00000 -0.00026 -0.00027 -0.00615 D35 -1.78536 0.00528 0.00000 0.12890 0.12824 -1.65712 D36 -1.31134 0.00332 0.00000 0.08031 0.08097 -1.23037 D37 -0.97103 -0.00612 0.00000 -0.09958 -0.10009 -1.07112 D38 -3.12264 -0.00467 0.00000 -0.08793 -0.08795 3.07260 Item Value Threshold Converged? Maximum Force 0.029692 0.000450 NO RMS Force 0.006122 0.000300 NO Maximum Displacement 0.263794 0.001800 NO RMS Displacement 0.058511 0.001200 NO Predicted change in Energy=-5.236123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613031 -0.625992 0.636245 2 6 0 -0.905064 0.807807 0.512979 3 1 0 -1.383421 -2.612869 0.207803 4 6 0 -1.594423 -1.550265 0.119896 5 6 0 -2.149970 1.200736 -0.115416 6 6 0 -3.048446 0.282291 -0.558465 7 6 0 -2.761212 -1.120273 -0.436278 8 1 0 -2.349686 2.264954 -0.211797 9 1 0 -3.984367 0.594714 -1.012451 10 1 0 -3.491582 -1.840150 -0.796689 11 16 0 2.175948 -0.243635 -0.650631 12 8 0 3.451227 -0.409109 0.066634 13 8 0 1.597847 1.127948 -0.734458 14 6 0 0.012133 1.766335 0.845572 15 1 0 0.902531 1.580793 1.425616 16 1 0 -0.164944 2.805202 0.584853 17 6 0 0.599868 -1.098620 1.101440 18 1 0 1.253187 -0.504821 1.730118 19 1 0 0.797493 -2.166043 1.122099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468420 0.000000 3 H 2.173647 3.467418 0.000000 4 C 1.443615 2.488018 1.086912 0.000000 5 C 2.502820 1.448815 3.903288 2.816383 0.000000 6 C 2.860691 2.453212 3.426577 2.435696 1.359079 7 C 2.451387 2.839695 2.130960 1.362211 2.421498 8 H 3.477458 2.176123 4.990280 3.903376 1.087077 9 H 3.946419 3.443029 4.306104 3.405140 2.130011 10 H 3.437082 3.926447 2.459765 2.126823 3.392793 11 S 3.095263 3.457189 4.361111 4.064074 4.591975 12 O 4.109707 4.545039 5.315102 5.173360 5.830793 13 O 3.137374 2.814810 4.875400 4.253626 3.799295 14 C 2.481507 1.367715 4.640231 3.755990 2.432712 15 H 2.791046 2.167444 4.929041 4.212269 3.440492 16 H 3.460710 2.131321 5.566179 4.607568 2.646699 17 C 1.382356 2.499114 2.650466 2.445879 3.785418 18 H 2.166567 2.804009 3.703108 3.434334 4.230413 19 H 2.144153 3.480448 2.406653 2.665494 4.642649 6 7 8 9 10 6 C 0.000000 7 C 1.436878 0.000000 8 H 2.130587 3.417530 0.000000 9 H 1.086121 2.183865 2.470411 0.000000 10 H 2.181255 1.086996 4.300919 2.493583 0.000000 11 S 5.251609 5.018963 5.192973 6.227618 5.889915 12 O 6.566166 6.273202 6.393647 7.580246 7.141134 13 O 4.725903 4.913736 4.141132 5.614511 5.892009 14 C 3.679790 4.203223 2.635306 4.560367 5.289591 15 H 4.607918 4.917867 3.704877 5.549621 5.995809 16 H 3.998355 4.815877 2.387387 4.693147 5.878306 17 C 4.239386 3.696201 4.662413 5.324577 4.570856 18 H 4.935707 4.602982 4.942002 6.013537 5.539015 19 H 4.859001 4.023252 5.596227 5.919820 4.710002 11 12 13 14 15 11 S 0.000000 12 O 1.472476 0.000000 13 O 1.490794 2.537579 0.000000 14 C 3.310694 4.143267 2.327771 0.000000 15 H 3.043178 3.507477 2.313969 1.078743 0.000000 16 H 4.037524 4.865905 2.767886 1.085622 1.829087 17 C 2.506947 3.110707 3.053538 2.935791 2.715870 18 H 2.566646 2.758210 2.976384 2.735102 2.136696 19 H 2.956073 3.353078 3.864939 4.019559 3.760577 16 17 18 19 16 H 0.000000 17 C 4.011437 0.000000 18 H 3.778753 1.083817 0.000000 19 H 5.091974 1.085760 1.826746 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 -0.668399 -0.637925 0.614146 2 6 0 -0.946993 0.801450 0.531414 3 1 0 -1.453433 -2.604318 0.122457 4 6 0 -1.654499 -1.537733 0.064622 5 6 0 -2.184270 1.223887 -0.092890 6 6 0 -3.087887 0.326999 -0.568458 7 6 0 -2.813809 -1.081079 -0.485912 8 1 0 -2.373981 2.292234 -0.159077 9 1 0 -4.018043 0.661056 -1.018874 10 1 0 -3.548121 -1.783437 -0.871969 11 16 0 2.132167 -0.242920 -0.643414 12 8 0 3.401237 -0.440900 0.076620 13 8 0 1.566717 1.135677 -0.690351 14 6 0 -0.023584 1.741484 0.897875 15 1 0 0.861347 1.530947 1.477751 16 1 0 -0.189809 2.789128 0.666819 17 6 0 0.537236 -1.134930 1.072773 18 1 0 1.191643 -0.565798 1.722772 19 1 0 0.725322 -2.204231 1.063165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0172061 0.6351960 0.5547786 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 676.4696397574 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= 4.65D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000075 0.002952 -0.000539 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -858.196682506 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004618993 0.000469847 0.000522288 2 6 -0.004485739 -0.002628861 -0.000917474 3 1 -0.000093262 0.000100243 -0.000283133 4 6 0.002240812 0.000528488 0.000854506 5 6 0.002017718 0.000563710 0.001063745 6 6 -0.000726231 -0.002065835 -0.000180173 7 6 -0.001426466 0.001803566 -0.000543475 8 1 -0.000115583 -0.000200919 -0.000120745 9 1 0.000191160 0.000306741 0.000057947 10 1 0.000349378 -0.000155084 0.000162238 11 16 -0.001143055 -0.010215240 -0.008093873 12 8 0.005818372 0.001513027 0.006315403 13 8 0.000691310 0.005938068 -0.004985705 14 6 0.000417986 0.004092048 0.002320910 15 1 -0.000429481 -0.000431553 0.002467642 16 1 -0.000864021 0.000215191 0.001245697 17 6 0.003229474 0.000047832 -0.000193723 18 1 -0.000392631 0.000492928 0.000354647 19 1 -0.000660749 -0.000374198 -0.000046722 ------------------------------------------------------------------- Cartesian Forces: Max 0.010215240 RMS 0.002722910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009719779 RMS 0.002143456 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02221 0.00649 0.01211 0.01364 0.01589 Eigenvalues --- 0.01832 0.01941 0.02034 0.02184 0.02218 Eigenvalues --- 0.02627 0.02705 0.02833 0.03062 0.03788 Eigenvalues --- 0.04985 0.08661 0.10819 0.11005 0.11373 Eigenvalues --- 0.11703 0.12312 0.12444 0.12710 0.14294 Eigenvalues --- 0.17350 0.18297 0.18684 0.19602 0.20756 Eigenvalues --- 0.23664 0.28289 0.31294 0.32244 0.35081 Eigenvalues --- 0.35329 0.35470 0.35620 0.35766 0.36247 Eigenvalues --- 0.36321 0.37163 0.37350 0.45492 0.53169 Eigenvalues --- 0.54242 0.54858 0.58512 0.66800 0.76498 Eigenvalues --- 0.95867 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 -0.53408 0.37314 -0.30949 0.28597 -0.26210 D37 D38 D35 D36 A21 1 -0.25341 -0.22118 0.20821 0.16474 -0.13671 RFO step: Lambda0=8.953506361D-07 Lambda=-3.40880251D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06622412 RMS(Int)= 0.00514233 Iteration 2 RMS(Cart)= 0.00816842 RMS(Int)= 0.00028735 Iteration 3 RMS(Cart)= 0.00008162 RMS(Int)= 0.00028516 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77491 -0.00177 0.00000 0.00186 0.00185 2.77676 R2 2.72804 -0.00158 0.00000 -0.00415 -0.00416 2.72388 R3 2.61227 0.00189 0.00000 0.00409 0.00409 2.61637 R4 2.73786 -0.00139 0.00000 -0.00129 -0.00130 2.73657 R5 2.58461 0.00361 0.00000 0.00284 0.00284 2.58745 R6 2.05397 -0.00014 0.00000 -0.00033 -0.00033 2.05364 R7 2.57421 0.00102 0.00000 0.00203 0.00203 2.57624 R8 2.56829 0.00086 0.00000 0.00083 0.00083 2.56912 R9 2.05428 -0.00016 0.00000 -0.00060 -0.00060 2.05368 R10 2.71531 -0.00128 0.00000 -0.00222 -0.00221 2.71310 R11 2.05247 -0.00010 0.00000 -0.00023 -0.00023 2.05224 R12 2.05412 -0.00019 0.00000 -0.00055 -0.00055 2.05357 R13 2.78258 0.00795 0.00000 0.01537 0.01537 2.79794 R14 2.81719 0.00972 0.00000 0.00913 0.00913 2.82633 R15 4.39885 0.00781 0.00000 0.21667 0.21656 4.61541 R16 4.37277 0.00145 0.00000 0.15592 0.15593 4.52870 R17 2.03853 0.00053 0.00000 0.00331 0.00352 2.04205 R18 2.05153 0.00005 0.00000 0.00032 0.00032 2.05185 R19 2.04812 0.00024 0.00000 -0.00030 -0.00030 2.04782 R20 2.05179 0.00025 0.00000 0.00075 0.00075 2.05254 A1 2.04871 0.00038 0.00000 -0.00020 -0.00027 2.04844 A2 2.13718 -0.00114 0.00000 0.00130 0.00130 2.13848 A3 2.09202 0.00073 0.00000 0.00013 0.00013 2.09215 A4 2.06248 0.00031 0.00000 -0.00005 -0.00012 2.06236 A5 2.13001 -0.00014 0.00000 0.00254 0.00254 2.13255 A6 2.08475 -0.00014 0.00000 -0.00118 -0.00118 2.08357 A7 2.05446 0.00027 0.00000 0.00205 0.00207 2.05653 A8 2.12495 -0.00015 0.00000 0.00050 0.00046 2.12541 A9 2.10354 -0.00011 0.00000 -0.00264 -0.00263 2.10091 A10 2.12488 -0.00003 0.00000 -0.00004 -0.00007 2.12481 A11 2.05084 0.00022 0.00000 0.00192 0.00193 2.05277 A12 2.10740 -0.00018 0.00000 -0.00180 -0.00180 2.10560 A13 2.09413 -0.00035 0.00000 -0.00002 -0.00004 2.09409 A14 2.10777 -0.00018 0.00000 -0.00329 -0.00329 2.10448 A15 2.08126 0.00053 0.00000 0.00329 0.00329 2.08455 A16 2.11071 -0.00017 0.00000 -0.00021 -0.00022 2.11049 A17 2.09653 -0.00030 0.00000 -0.00340 -0.00339 2.09314 A18 2.07594 0.00046 0.00000 0.00360 0.00361 2.07955 A19 2.05627 -0.00783 0.00000 -0.01691 -0.01691 2.03936 A20 2.06953 0.00301 0.00000 -0.04559 -0.04726 2.02227 A21 1.81737 0.00152 0.00000 -0.08688 -0.08511 1.73226 A22 1.67053 0.00587 0.00000 -0.03567 -0.03547 1.63506 A23 2.16970 -0.00093 0.00000 -0.00577 -0.00623 2.16346 A24 2.09770 -0.00106 0.00000 -0.00305 -0.00281 2.09489 A25 1.78292 -0.00131 0.00000 0.06109 0.06104 1.84396 A26 2.01347 0.00183 0.00000 0.00867 0.00889 2.02236 A27 2.13742 -0.00047 0.00000 -0.00641 -0.00652 2.13090 A28 2.09698 -0.00060 0.00000 -0.00758 -0.00769 2.08929 A29 2.00190 0.00084 0.00000 0.00643 0.00630 2.00820 D1 -0.00086 0.00028 0.00000 0.02501 0.02501 0.02415 D2 -3.02478 -0.00006 0.00000 0.01216 0.01215 -3.01263 D3 3.03034 0.00002 0.00000 0.03784 0.03785 3.06819 D4 0.00642 -0.00031 0.00000 0.02500 0.02499 0.03141 D5 3.14096 -0.00028 0.00000 -0.01385 -0.01384 3.12712 D6 -0.02349 -0.00028 0.00000 -0.01859 -0.01859 -0.04208 D7 0.10678 0.00008 0.00000 -0.02641 -0.02641 0.08037 D8 -3.05767 0.00009 0.00000 -0.03116 -0.03116 -3.08883 D9 0.40484 0.00050 0.00000 0.00050 0.00048 0.40532 D10 -3.07825 -0.00017 0.00000 -0.02496 -0.02495 -3.10320 D11 -2.84980 0.00022 0.00000 0.01363 0.01361 -2.83619 D12 -0.04970 -0.00045 0.00000 -0.01183 -0.01182 -0.06152 D13 0.02474 -0.00011 0.00000 -0.01704 -0.01704 0.00770 D14 -3.12904 -0.00012 0.00000 -0.00946 -0.00945 -3.13849 D15 3.05180 0.00021 0.00000 -0.00428 -0.00429 3.04751 D16 -0.10199 0.00020 0.00000 0.00330 0.00330 -0.09869 D17 1.07791 -0.00001 0.00000 -0.00103 -0.00107 1.07684 D18 -0.26167 -0.00061 0.00000 0.04602 0.04603 -0.21564 D19 2.95655 0.00190 0.00000 0.04804 0.04807 3.00461 D20 -1.94455 -0.00037 0.00000 -0.01412 -0.01416 -1.95871 D21 2.99906 -0.00097 0.00000 0.03293 0.03294 3.03200 D22 -0.06591 0.00153 0.00000 0.03495 0.03498 -0.03093 D23 0.02492 0.00010 0.00000 0.00294 0.00294 0.02786 D24 -3.11766 0.00006 0.00000 0.00405 0.00405 -3.11361 D25 -3.14016 0.00011 0.00000 -0.00188 -0.00187 3.14115 D26 0.00044 0.00007 0.00000 -0.00076 -0.00076 -0.00031 D27 -0.02459 -0.00005 0.00000 0.00121 0.00121 -0.02337 D28 3.12379 0.00003 0.00000 0.00586 0.00586 3.12965 D29 3.12959 -0.00005 0.00000 -0.00664 -0.00663 3.12296 D30 -0.00522 0.00004 0.00000 -0.00199 -0.00199 -0.00720 D31 -0.00044 0.00007 0.00000 0.00631 0.00632 0.00587 D32 -3.14106 0.00011 0.00000 0.00521 0.00521 -3.13584 D33 3.13447 -0.00002 0.00000 0.00170 0.00170 3.13617 D34 -0.00615 0.00002 0.00000 0.00060 0.00060 -0.00555 D35 -1.65712 0.00331 0.00000 0.18463 0.18430 -1.47282 D36 -1.23037 0.00218 0.00000 0.12003 0.12036 -1.11001 D37 -1.07112 -0.00180 0.00000 -0.16047 -0.16116 -1.23228 D38 3.07260 -0.00223 0.00000 -0.16153 -0.16150 2.91110 Item Value Threshold Converged? Maximum Force 0.009720 0.000450 NO RMS Force 0.002143 0.000300 NO Maximum Displacement 0.308274 0.001800 NO RMS Displacement 0.068532 0.001200 NO Predicted change in Energy=-2.046394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615407 -0.630549 0.615654 2 6 0 -0.904077 0.805698 0.501676 3 1 0 -1.387239 -2.611043 0.164865 4 6 0 -1.599300 -1.547362 0.096921 5 6 0 -2.163041 1.204818 -0.092284 6 6 0 -3.069186 0.290595 -0.529768 7 6 0 -2.776627 -1.111776 -0.434790 8 1 0 -2.366071 2.269246 -0.174860 9 1 0 -4.012446 0.610928 -0.962246 10 1 0 -3.508379 -1.830636 -0.793545 11 16 0 2.278226 -0.280443 -0.629888 12 8 0 3.483524 -0.259239 0.229765 13 8 0 1.606059 1.031409 -0.883140 14 6 0 0.020074 1.763203 0.823994 15 1 0 0.938225 1.560857 1.356687 16 1 0 -0.181835 2.807894 0.607675 17 6 0 0.593312 -1.111623 1.089433 18 1 0 1.237018 -0.520330 1.730007 19 1 0 0.771256 -2.182643 1.120916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469397 0.000000 3 H 2.172854 3.467133 0.000000 4 C 1.441415 2.486776 1.086740 0.000000 5 C 2.502983 1.448129 3.902409 2.815689 0.000000 6 C 2.860337 2.452938 3.425050 2.435445 1.359520 7 C 2.450691 2.839035 2.130208 1.363287 2.420828 8 H 3.478296 2.176488 4.989063 3.902345 1.086759 9 H 3.945999 3.441361 4.306181 3.406366 2.128342 10 H 3.434434 3.925588 2.454958 2.125501 3.393477 11 S 3.169710 3.547843 4.415763 4.143494 4.713796 12 O 4.133765 4.523169 5.409207 5.245189 5.842163 13 O 3.153315 2.875664 4.829659 4.229055 3.855079 14 C 2.485416 1.369219 4.642092 3.756441 2.432561 15 H 2.786604 2.166884 4.922700 4.205600 3.441530 16 H 3.465680 2.131116 5.569018 4.608506 2.642910 17 C 1.384522 2.502749 2.650598 2.445914 3.789438 18 H 2.164580 2.802041 3.702361 3.430228 4.225788 19 H 2.141756 3.481433 2.399304 2.659263 4.642935 6 7 8 9 10 6 C 0.000000 7 C 1.435708 0.000000 8 H 2.129645 3.415762 0.000000 9 H 1.085997 2.184758 2.465876 0.000000 10 H 2.182222 1.086704 4.300775 2.498756 0.000000 11 S 5.378747 5.126472 5.317655 6.362197 5.992885 12 O 6.619457 6.352790 6.385508 7.639872 7.239002 13 O 4.746745 4.899204 4.220393 5.634772 5.861468 14 C 3.680323 4.203758 2.635807 4.558466 5.289811 15 H 4.607778 4.914518 3.710232 5.548780 5.991495 16 H 3.995918 4.814924 2.381888 4.686672 5.877523 17 C 4.242867 3.698614 4.667618 5.328187 4.570170 18 H 4.930271 4.598424 4.938877 6.007067 5.532089 19 H 4.857022 4.019260 5.598318 5.918396 4.701526 11 12 13 14 15 11 S 0.000000 12 O 1.480607 0.000000 13 O 1.495627 2.535588 0.000000 14 C 3.374835 4.054486 2.442371 0.000000 15 H 3.021998 3.325845 2.396486 1.080604 0.000000 16 H 4.137787 4.794264 2.928309 1.085790 1.835933 17 C 2.546735 3.133514 3.083713 2.943414 2.707867 18 H 2.590514 2.713979 3.061474 2.741594 2.135413 19 H 2.992430 3.442387 3.878565 4.027671 3.754632 16 17 18 19 16 H 0.000000 17 C 4.024370 0.000000 18 H 3.788119 1.083660 0.000000 19 H 5.106589 1.086157 1.830630 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 -0.686972 -0.642712 0.588798 2 6 0 -0.959215 0.799969 0.528118 3 1 0 -1.480190 -2.596116 0.063145 4 6 0 -1.680117 -1.528305 0.034665 5 6 0 -2.212438 1.235235 -0.052445 6 6 0 -3.127971 0.348315 -0.525169 7 6 0 -2.851420 -1.059851 -0.482205 8 1 0 -2.403299 2.304235 -0.095504 9 1 0 -4.066714 0.695244 -0.946822 10 1 0 -3.590522 -1.756473 -0.868689 11 16 0 2.212852 -0.279157 -0.638356 12 8 0 3.416629 -0.303731 0.223337 13 8 0 1.556007 1.048771 -0.843448 14 6 0 -0.024965 1.734234 0.887403 15 1 0 0.889803 1.501744 1.413571 16 1 0 -0.214666 2.788495 0.709958 17 6 0 0.515321 -1.154811 1.046125 18 1 0 1.164395 -0.595185 1.709330 19 1 0 0.681122 -2.228207 1.037843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0359586 0.6170749 0.5443890 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 672.3382315276 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= 4.64D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003975 0.001716 -0.000016 Ang= 0.50 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) = -858.198832806 A.U. after 16 cycles NFock= 16 Conv=0.71D-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 0.001715623 -0.000639337 0.000104621 2 6 -0.000246414 0.000696725 -0.000093579 3 1 0.000042140 0.000016709 -0.000088999 4 6 -0.000266109 -0.000110014 -0.000345646 5 6 -0.000034354 0.000034253 0.000151521 6 6 -0.000043809 0.000172876 -0.000011933 7 6 0.000209588 -0.000159328 0.000178286 8 1 -0.000018991 0.000012623 -0.000010025 9 1 0.000010255 0.000019198 -0.000005444 10 1 0.000008769 -0.000015049 0.000013562 11 16 -0.000008841 0.001046683 0.000097398 12 8 -0.001756071 0.000261492 -0.000340234 13 8 0.003261385 -0.002106997 -0.002900660 14 6 -0.001717701 0.000577696 0.001472846 15 1 -0.000495775 0.000232001 0.000624576 16 1 0.000063073 0.000052437 0.000549744 17 6 -0.000937255 -0.000180665 0.001172582 18 1 0.000230258 0.000126161 -0.000419642 19 1 -0.000015770 -0.000037461 -0.000148976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261385 RMS 0.000849771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291661 RMS 0.000575843 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02347 0.00730 0.01218 0.01357 0.01577 Eigenvalues --- 0.01828 0.01903 0.02034 0.02184 0.02213 Eigenvalues --- 0.02627 0.02695 0.02832 0.03032 0.03785 Eigenvalues --- 0.04968 0.08658 0.10751 0.11009 0.11372 Eigenvalues --- 0.11703 0.12310 0.12444 0.12709 0.14215 Eigenvalues --- 0.17339 0.18296 0.18680 0.19594 0.20751 Eigenvalues --- 0.23655 0.28267 0.31274 0.32241 0.35076 Eigenvalues --- 0.35312 0.35412 0.35618 0.35763 0.36243 Eigenvalues --- 0.36320 0.37161 0.37350 0.45488 0.53146 Eigenvalues --- 0.54237 0.54856 0.58490 0.66796 0.76493 Eigenvalues --- 0.95657 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 0.59516 -0.37029 0.32275 -0.27738 0.27133 D37 R16 D38 D35 D36 1 0.18730 0.15536 0.15261 -0.14407 -0.11442 RFO step: Lambda0=2.953520799D-04 Lambda=-3.73911653D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04073404 RMS(Int)= 0.00164772 Iteration 2 RMS(Cart)= 0.00244889 RMS(Int)= 0.00013340 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00013337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77676 0.00093 0.00000 -0.00725 -0.00725 2.76951 R2 2.72388 0.00023 0.00000 -0.00672 -0.00672 2.71716 R3 2.61637 -0.00039 0.00000 0.00923 0.00923 2.62560 R4 2.73657 -0.00013 0.00000 -0.00541 -0.00541 2.73115 R5 2.58745 -0.00051 0.00000 0.00872 0.00872 2.59617 R6 2.05364 -0.00001 0.00000 -0.00001 -0.00001 2.05363 R7 2.57624 -0.00009 0.00000 0.00342 0.00342 2.57966 R8 2.56912 -0.00006 0.00000 0.00305 0.00306 2.57218 R9 2.05368 0.00002 0.00000 0.00001 0.00001 2.05368 R10 2.71310 0.00027 0.00000 -0.00490 -0.00490 2.70820 R11 2.05224 0.00000 0.00000 -0.00004 -0.00004 2.05220 R12 2.05357 0.00000 0.00000 -0.00003 -0.00003 2.05354 R13 2.79794 -0.00162 0.00000 -0.00019 -0.00019 2.79775 R14 2.82633 -0.00198 0.00000 0.00511 0.00511 2.83143 R15 4.61541 0.00229 0.00000 -0.00368 -0.00369 4.61172 R16 4.52870 0.00138 0.00000 0.05156 0.05151 4.58021 R17 2.04205 -0.00069 0.00000 0.00078 0.00091 2.04295 R18 2.05185 -0.00007 0.00000 -0.00027 -0.00027 2.05157 R19 2.04782 -0.00004 0.00000 0.00049 0.00049 2.04831 R20 2.05254 0.00003 0.00000 0.00044 0.00044 2.05298 A1 2.04844 -0.00044 0.00000 0.00079 0.00077 2.04921 A2 2.13848 0.00053 0.00000 -0.00547 -0.00546 2.13302 A3 2.09215 -0.00008 0.00000 0.00418 0.00418 2.09634 A4 2.06236 0.00034 0.00000 0.00279 0.00277 2.06513 A5 2.13255 -0.00079 0.00000 -0.00533 -0.00533 2.12723 A6 2.08357 0.00046 0.00000 0.00211 0.00212 2.08569 A7 2.05653 -0.00002 0.00000 0.00177 0.00178 2.05831 A8 2.12541 0.00003 0.00000 -0.00102 -0.00104 2.12437 A9 2.10091 -0.00002 0.00000 -0.00083 -0.00082 2.10009 A10 2.12481 -0.00017 0.00000 -0.00195 -0.00196 2.12284 A11 2.05277 0.00010 0.00000 0.00229 0.00230 2.05507 A12 2.10560 0.00007 0.00000 -0.00033 -0.00033 2.10527 A13 2.09409 0.00003 0.00000 -0.00078 -0.00079 2.09330 A14 2.10448 -0.00003 0.00000 -0.00048 -0.00047 2.10401 A15 2.08455 0.00001 0.00000 0.00123 0.00123 2.08579 A16 2.11049 0.00021 0.00000 -0.00024 -0.00025 2.11024 A17 2.09314 -0.00013 0.00000 -0.00071 -0.00071 2.09244 A18 2.07955 -0.00009 0.00000 0.00095 0.00096 2.08051 A19 2.03936 -0.00107 0.00000 -0.00887 -0.00887 2.03049 A20 2.02227 -0.00169 0.00000 -0.02820 -0.02861 1.99366 A21 1.73226 -0.00099 0.00000 -0.05442 -0.05398 1.67828 A22 1.63506 -0.00042 0.00000 -0.00956 -0.00955 1.62551 A23 2.16346 -0.00045 0.00000 -0.00420 -0.00455 2.15891 A24 2.09489 0.00085 0.00000 0.00039 0.00018 2.09507 A25 1.84396 0.00040 0.00000 0.02218 0.02220 1.86616 A26 2.02236 -0.00039 0.00000 0.00082 0.00047 2.02284 A27 2.13090 0.00016 0.00000 -0.00732 -0.00774 2.12315 A28 2.08929 -0.00008 0.00000 -0.00518 -0.00560 2.08368 A29 2.00820 0.00008 0.00000 -0.00413 -0.00459 2.00361 D1 0.02415 0.00015 0.00000 0.01393 0.01394 0.03809 D2 -3.01263 0.00007 0.00000 0.01853 0.01853 -2.99410 D3 3.06819 0.00032 0.00000 0.00827 0.00830 3.07649 D4 0.03141 0.00025 0.00000 0.01288 0.01289 0.04430 D5 3.12712 -0.00003 0.00000 -0.00968 -0.00968 3.11744 D6 -0.04208 -0.00009 0.00000 -0.01298 -0.01297 -0.05505 D7 0.08037 -0.00024 0.00000 -0.00362 -0.00361 0.07676 D8 -3.08883 -0.00030 0.00000 -0.00692 -0.00690 -3.09573 D9 0.40532 -0.00050 0.00000 0.05079 0.05072 0.45604 D10 -3.10320 0.00002 0.00000 -0.00373 -0.00365 -3.10685 D11 -2.83619 -0.00033 0.00000 0.04480 0.04472 -2.79146 D12 -0.06152 0.00019 0.00000 -0.00972 -0.00964 -0.07116 D13 0.00770 -0.00011 0.00000 -0.00631 -0.00630 0.00141 D14 -3.13849 -0.00004 0.00000 -0.00437 -0.00436 3.14033 D15 3.04751 -0.00011 0.00000 -0.01124 -0.01124 3.03627 D16 -0.09869 -0.00004 0.00000 -0.00930 -0.00930 -0.10799 D17 1.07684 -0.00011 0.00000 -0.01385 -0.01383 1.06301 D18 -0.21564 0.00046 0.00000 -0.04091 -0.04091 -0.25654 D19 3.00461 0.00034 0.00000 0.00651 0.00650 3.01112 D20 -1.95871 -0.00018 0.00000 -0.00923 -0.00922 -1.96792 D21 3.03200 0.00039 0.00000 -0.03628 -0.03629 2.99571 D22 -0.03093 0.00027 0.00000 0.01113 0.01112 -0.01982 D23 0.02786 0.00001 0.00000 0.00388 0.00388 0.03174 D24 -3.11361 0.00004 0.00000 0.00382 0.00381 -3.10980 D25 3.14115 -0.00006 0.00000 0.00054 0.00055 -3.14148 D26 -0.00031 -0.00003 0.00000 0.00048 0.00048 0.00017 D27 -0.02337 0.00001 0.00000 -0.00299 -0.00300 -0.02637 D28 3.12965 0.00004 0.00000 -0.00008 -0.00009 3.12956 D29 3.12296 -0.00006 0.00000 -0.00499 -0.00499 3.11797 D30 -0.00720 -0.00003 0.00000 -0.00208 -0.00209 -0.00929 D31 0.00587 0.00005 0.00000 0.00446 0.00445 0.01032 D32 -3.13584 0.00002 0.00000 0.00452 0.00452 -3.13132 D33 3.13617 0.00002 0.00000 0.00157 0.00156 3.13773 D34 -0.00555 -0.00002 0.00000 0.00164 0.00163 -0.00392 D35 -1.47282 0.00088 0.00000 0.09484 0.09520 -1.37762 D36 -1.11001 0.00086 0.00000 0.06455 0.06419 -1.04582 D37 -1.23228 0.00142 0.00000 -0.08693 -0.08708 -1.31935 D38 2.91110 0.00056 0.00000 -0.08945 -0.08932 2.82178 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.193618 0.001800 NO RMS Displacement 0.040727 0.001200 NO Predicted change in Energy=-4.350459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614382 -0.633133 0.597815 2 6 0 -0.899910 0.800206 0.488814 3 1 0 -1.385819 -2.609461 0.138090 4 6 0 -1.599134 -1.545321 0.082443 5 6 0 -2.164473 1.206058 -0.081234 6 6 0 -3.079755 0.294286 -0.509751 7 6 0 -2.785549 -1.106057 -0.430351 8 1 0 -2.366977 2.271131 -0.156494 9 1 0 -4.029272 0.618634 -0.925157 10 1 0 -3.520976 -1.823294 -0.784758 11 16 0 2.303926 -0.294225 -0.585071 12 8 0 3.458375 -0.161129 0.332224 13 8 0 1.581831 0.971705 -0.932909 14 6 0 0.042362 1.752886 0.792036 15 1 0 0.952618 1.544156 1.336654 16 1 0 -0.157710 2.799933 0.586393 17 6 0 0.604404 -1.112347 1.061891 18 1 0 1.225809 -0.530826 1.733140 19 1 0 0.778719 -2.184199 1.093294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465560 0.000000 3 H 2.170791 3.461927 0.000000 4 C 1.437857 2.481037 1.086735 0.000000 5 C 2.499303 1.445265 3.900332 2.813625 0.000000 6 C 2.857424 2.450471 3.423574 2.434560 1.361138 7 C 2.448418 2.834491 2.131336 1.365098 2.419400 8 H 3.474957 2.175392 4.986946 3.900254 1.086763 9 H 3.943075 3.438777 4.305686 3.406395 2.129495 10 H 3.431658 3.921061 2.455321 2.126683 3.392937 11 S 3.167112 3.551841 4.415596 4.152673 4.740389 12 O 4.108610 4.465796 5.431227 5.249455 5.801428 13 O 3.121213 2.865266 4.772707 4.181494 3.849035 14 C 2.482362 1.373834 4.636530 3.751826 2.435517 15 H 2.782437 2.168906 4.915015 4.198732 3.441071 16 H 3.463325 2.135250 5.565139 4.605746 2.648256 17 C 1.389407 2.499847 2.656266 2.449973 3.787931 18 H 2.164655 2.799763 3.699393 3.425537 4.219328 19 H 2.142903 3.477048 2.403848 2.661611 4.640661 6 7 8 9 10 6 C 0.000000 7 C 1.433116 0.000000 8 H 2.130906 3.414030 0.000000 9 H 1.085977 2.183171 2.466742 0.000000 10 H 2.180471 1.086686 4.300087 2.498217 0.000000 11 S 5.416275 5.156139 5.346220 6.407680 6.025562 12 O 6.607833 6.360896 6.331624 7.632423 7.260976 13 O 4.729518 4.862476 4.228997 5.622205 5.820018 14 C 3.683717 4.202959 2.640682 4.562179 5.288924 15 H 4.607756 4.911194 3.711832 5.549018 5.987750 16 H 4.002267 4.816229 2.390057 4.693809 5.879272 17 C 4.245197 3.703864 4.664922 5.330629 4.575404 18 H 4.924352 4.593754 4.932524 6.000306 5.526504 19 H 4.858030 4.023418 5.595296 5.920033 4.705816 11 12 13 14 15 11 S 0.000000 12 O 1.480506 0.000000 13 O 1.498330 2.530867 0.000000 14 C 3.346903 3.942591 2.440419 0.000000 15 H 2.983070 3.193070 2.423742 1.081084 0.000000 16 H 4.123808 4.680658 2.945624 1.085645 1.836490 17 C 2.504032 3.095541 3.045958 2.932281 2.693279 18 H 2.567570 2.661502 3.080936 2.738898 2.130114 19 H 2.952146 3.442760 3.835390 4.016667 3.740333 16 17 18 19 16 H 0.000000 17 C 4.014082 0.000000 18 H 3.784588 1.083921 0.000000 19 H 5.096609 1.086388 1.828369 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 -0.684383 -0.642742 0.568807 2 6 0 -0.948786 0.797838 0.516988 3 1 0 -1.489276 -2.588200 0.039965 4 6 0 -1.686721 -1.519634 0.026762 5 6 0 -2.211171 1.244158 -0.027049 6 6 0 -3.143401 0.363309 -0.482841 7 6 0 -2.870037 -1.043299 -0.459407 8 1 0 -2.397936 2.314247 -0.059899 9 1 0 -4.090890 0.717540 -0.877976 10 1 0 -3.618921 -1.735315 -0.835134 11 16 0 2.229964 -0.302443 -0.623407 12 8 0 3.393038 -0.221945 0.289102 13 8 0 1.524741 0.986573 -0.916815 14 6 0 0.010132 1.723964 0.848931 15 1 0 0.921083 1.480882 1.377914 16 1 0 -0.175438 2.781009 0.685088 17 6 0 0.530330 -1.157609 1.004510 18 1 0 1.165471 -0.611643 1.692552 19 1 0 0.688483 -2.232367 0.993503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0745441 0.6172210 0.5454481 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 673.5865420070 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= 4.62D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003974 -0.001244 0.000755 Ang= 0.48 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) = -858.198671229 A.U. after 14 cycles NFock= 14 Conv=0.71D-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 0.003810601 -0.001041110 0.000027699 2 6 0.001998652 0.002747341 0.000279260 3 1 0.000014731 0.000018846 -0.000004295 4 6 -0.000945286 -0.000623820 -0.000635573 5 6 -0.000845858 0.000010213 -0.000668865 6 6 0.000151332 0.001072638 0.000083374 7 6 0.000592376 -0.000839294 0.000266631 8 1 -0.000006504 0.000000001 0.000007831 9 1 -0.000020964 -0.000003205 0.000031065 10 1 -0.000016265 -0.000006346 0.000017045 11 16 -0.003260872 0.002646170 0.000729273 12 8 -0.000378212 -0.000477175 -0.000317691 13 8 0.003405268 -0.001580738 -0.002225158 14 6 -0.003489969 -0.001305246 0.002123969 15 1 0.000030856 0.000332125 -0.000610605 16 1 0.000299201 0.000039749 -0.000151845 17 6 -0.001561186 -0.000986647 0.001842970 18 1 0.000291311 0.000071699 -0.000705163 19 1 -0.000069211 -0.000075201 -0.000089922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810601 RMS 0.001300985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003543790 RMS 0.001013902 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01393 0.00649 0.01216 0.01365 0.01578 Eigenvalues --- 0.01824 0.01903 0.02033 0.02184 0.02216 Eigenvalues --- 0.02628 0.02695 0.02835 0.03065 0.03780 Eigenvalues --- 0.04994 0.08660 0.10756 0.11017 0.11375 Eigenvalues --- 0.11703 0.12309 0.12444 0.12708 0.14192 Eigenvalues --- 0.17341 0.18324 0.18681 0.19610 0.20818 Eigenvalues --- 0.23662 0.28272 0.31282 0.32241 0.35076 Eigenvalues --- 0.35317 0.35425 0.35619 0.35763 0.36242 Eigenvalues --- 0.36320 0.37161 0.37350 0.45556 0.53145 Eigenvalues --- 0.54240 0.54855 0.58533 0.66883 0.76523 Eigenvalues --- 0.96024 Eigenvectors required to have negative eigenvalues: R15 D9 R16 D18 D21 1 -0.65809 0.32176 -0.29519 -0.28810 -0.23825 D11 D3 D8 D19 D7 1 0.22186 -0.15854 0.12736 -0.11482 0.10944 RFO step: Lambda0=6.171776348D-04 Lambda=-4.07410091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04140901 RMS(Int)= 0.00167567 Iteration 2 RMS(Cart)= 0.00236025 RMS(Int)= 0.00011769 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00011765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76951 0.00296 0.00000 -0.00824 -0.00825 2.76125 R2 2.71716 0.00098 0.00000 -0.00566 -0.00566 2.71150 R3 2.62560 -0.00048 0.00000 0.00888 0.00888 2.63448 R4 2.73115 0.00060 0.00000 -0.00415 -0.00417 2.72699 R5 2.59617 -0.00267 0.00000 0.00599 0.00599 2.60216 R6 2.05363 -0.00002 0.00000 -0.00007 -0.00007 2.05356 R7 2.57966 -0.00029 0.00000 0.00309 0.00310 2.58276 R8 2.57218 -0.00050 0.00000 0.00272 0.00272 2.57489 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.70820 0.00092 0.00000 -0.00460 -0.00459 2.70360 R11 2.05220 0.00001 0.00000 -0.00007 -0.00007 2.05213 R12 2.05354 0.00001 0.00000 -0.00003 -0.00003 2.05351 R13 2.79775 -0.00053 0.00000 -0.00084 -0.00084 2.79691 R14 2.83143 -0.00349 0.00000 0.00745 0.00745 2.83888 R15 4.61172 0.00009 0.00000 -0.11767 -0.11771 4.49401 R16 4.58021 0.00114 0.00000 -0.08259 -0.08259 4.49762 R17 2.04295 -0.00098 0.00000 -0.00181 -0.00171 2.04124 R18 2.05157 0.00001 0.00000 -0.00011 -0.00011 2.05146 R19 2.04831 -0.00023 0.00000 0.00081 0.00081 2.04913 R20 2.05298 0.00006 0.00000 0.00018 0.00018 2.05315 A1 2.04921 -0.00096 0.00000 0.00215 0.00205 2.05126 A2 2.13302 0.00213 0.00000 -0.00669 -0.00672 2.12630 A3 2.09634 -0.00112 0.00000 0.00271 0.00267 2.09900 A4 2.06513 0.00023 0.00000 0.00164 0.00158 2.06670 A5 2.12723 -0.00027 0.00000 -0.00178 -0.00176 2.12546 A6 2.08569 0.00005 0.00000 -0.00046 -0.00044 2.08524 A7 2.05831 -0.00012 0.00000 0.00166 0.00166 2.05997 A8 2.12437 0.00021 0.00000 -0.00085 -0.00087 2.12350 A9 2.10009 -0.00010 0.00000 -0.00066 -0.00066 2.09943 A10 2.12284 -0.00010 0.00000 -0.00091 -0.00097 2.12188 A11 2.05507 0.00005 0.00000 0.00141 0.00143 2.05650 A12 2.10527 0.00005 0.00000 -0.00052 -0.00050 2.10477 A13 2.09330 0.00020 0.00000 -0.00094 -0.00096 2.09234 A14 2.10401 -0.00009 0.00000 -0.00034 -0.00033 2.10368 A15 2.08579 -0.00010 0.00000 0.00127 0.00129 2.08707 A16 2.11024 0.00044 0.00000 -0.00044 -0.00045 2.10978 A17 2.09244 -0.00022 0.00000 -0.00055 -0.00055 2.09189 A18 2.08051 -0.00022 0.00000 0.00099 0.00099 2.08150 A19 2.03049 0.00120 0.00000 -0.00143 -0.00143 2.02906 A20 1.99366 -0.00354 0.00000 0.03019 0.02955 2.02321 A21 1.67828 -0.00215 0.00000 0.04967 0.05036 1.72864 A22 1.62551 -0.00241 0.00000 0.02156 0.02164 1.64714 A23 2.15891 -0.00014 0.00000 0.00269 0.00252 2.16143 A24 2.09507 0.00153 0.00000 -0.00535 -0.00529 2.08978 A25 1.86616 0.00034 0.00000 -0.02795 -0.02795 1.83821 A26 2.02284 -0.00122 0.00000 0.00187 0.00195 2.02479 A27 2.12315 0.00034 0.00000 -0.00652 -0.00675 2.11641 A28 2.08368 -0.00017 0.00000 -0.00354 -0.00377 2.07992 A29 2.00361 0.00006 0.00000 -0.00401 -0.00426 1.99936 D1 0.03809 0.00008 0.00000 -0.02571 -0.02572 0.01237 D2 -2.99410 0.00007 0.00000 -0.01920 -0.01922 -3.01331 D3 3.07649 0.00052 0.00000 -0.04579 -0.04576 3.03073 D4 0.04430 0.00051 0.00000 -0.03928 -0.03925 0.00505 D5 3.11744 0.00016 0.00000 0.01020 0.01018 3.12762 D6 -0.05505 0.00002 0.00000 0.01536 0.01535 -0.03971 D7 0.07676 -0.00048 0.00000 0.03043 0.03047 0.10724 D8 -3.09573 -0.00061 0.00000 0.03559 0.03564 -3.06009 D9 0.45604 -0.00085 0.00000 0.04253 0.04247 0.49851 D10 -3.10685 -0.00019 0.00000 0.00279 0.00282 -3.10403 D11 -2.79146 -0.00038 0.00000 0.02187 0.02184 -2.76962 D12 -0.07116 0.00027 0.00000 -0.01787 -0.01781 -0.08897 D13 0.00141 -0.00012 0.00000 0.02117 0.02117 0.02257 D14 3.14033 -0.00004 0.00000 0.01402 0.01402 -3.12883 D15 3.03627 -0.00013 0.00000 0.01473 0.01473 3.05099 D16 -0.10799 -0.00006 0.00000 0.00758 0.00758 -0.10041 D17 1.06301 0.00052 0.00000 -0.01010 -0.01011 1.05290 D18 -0.25654 0.00137 0.00000 -0.03873 -0.03872 -0.29526 D19 3.01112 -0.00018 0.00000 -0.03104 -0.03103 2.98008 D20 -1.96792 0.00050 0.00000 -0.00364 -0.00366 -1.97158 D21 2.99571 0.00135 0.00000 -0.03228 -0.03227 2.96344 D22 -0.01982 -0.00020 0.00000 -0.02458 -0.02458 -0.04440 D23 0.03174 -0.00006 0.00000 0.00091 0.00093 0.03267 D24 -3.10980 0.00005 0.00000 -0.00248 -0.00246 -3.11226 D25 -3.14148 -0.00020 0.00000 0.00623 0.00625 -3.13523 D26 0.00017 -0.00009 0.00000 0.00284 0.00285 0.00302 D27 -0.02637 0.00003 0.00000 -0.00480 -0.00479 -0.03116 D28 3.12956 0.00003 0.00000 -0.00469 -0.00468 3.12488 D29 3.11797 -0.00004 0.00000 0.00255 0.00255 3.12051 D30 -0.00929 -0.00005 0.00000 0.00266 0.00266 -0.00663 D31 0.01032 0.00007 0.00000 -0.00672 -0.00671 0.00361 D32 -3.13132 -0.00004 0.00000 -0.00336 -0.00334 -3.13466 D33 3.13773 0.00008 0.00000 -0.00684 -0.00684 3.13089 D34 -0.00392 -0.00003 0.00000 -0.00347 -0.00346 -0.00738 D35 -1.37762 -0.00032 0.00000 -0.09787 -0.09791 -1.47554 D36 -1.04582 0.00043 0.00000 -0.06009 -0.06005 -1.10587 D37 -1.31935 0.00295 0.00000 0.09869 0.09847 -1.22088 D38 2.82178 0.00217 0.00000 0.10318 0.10317 2.92494 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.208840 0.001800 NO RMS Displacement 0.040866 0.001200 NO Predicted change in Energy= 1.115731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613173 -0.626741 0.596768 2 6 0 -0.904138 0.801087 0.488454 3 1 0 -1.382890 -2.607303 0.160838 4 6 0 -1.596785 -1.543809 0.096447 5 6 0 -2.160531 1.203389 -0.096399 6 6 0 -3.076774 0.287459 -0.518516 7 6 0 -2.785148 -1.109764 -0.420635 8 1 0 -2.361923 2.267777 -0.183386 9 1 0 -4.023568 0.609080 -0.942086 10 1 0 -3.520477 -1.831336 -0.766292 11 16 0 2.251324 -0.296526 -0.577242 12 8 0 3.446376 -0.271642 0.295573 13 8 0 1.592733 1.027828 -0.840225 14 6 0 0.034917 1.758351 0.801432 15 1 0 0.924830 1.561160 1.381047 16 1 0 -0.160111 2.800486 0.568162 17 6 0 0.627644 -1.093556 1.028025 18 1 0 1.242715 -0.512598 1.706255 19 1 0 0.809068 -2.164340 1.058849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461192 0.000000 3 H 2.169130 3.457406 0.000000 4 C 1.434862 2.476281 1.086700 0.000000 5 C 2.494829 1.443060 3.897726 2.811067 0.000000 6 C 2.854637 2.449113 3.422048 2.433535 1.362576 7 C 2.446608 2.831252 2.132384 1.366739 2.417840 8 H 3.470591 2.174325 4.984316 3.897683 1.086760 9 H 3.940320 3.437173 4.305199 3.406282 2.130563 10 H 3.429489 3.917814 2.455804 2.127811 3.392309 11 S 3.113308 3.506765 4.369436 4.100917 4.684594 12 O 4.086166 4.484967 5.366124 5.204953 5.810918 13 O 3.109431 2.837457 4.803190 4.202820 3.830285 14 C 2.480035 1.377002 4.634596 3.750163 2.435996 15 H 2.787016 2.172454 4.918391 4.201140 3.439521 16 H 3.457162 2.134837 5.559252 4.599940 2.644625 17 C 1.394104 2.495429 2.661897 2.453294 3.783412 18 H 2.165251 2.796030 3.697284 3.423104 4.216190 19 H 2.144877 3.471913 2.409838 2.664470 4.636239 6 7 8 9 10 6 C 0.000000 7 C 1.430684 0.000000 8 H 2.131897 3.412212 0.000000 9 H 1.085942 2.181747 2.467380 0.000000 10 H 2.178889 1.086671 4.299390 2.497926 0.000000 11 S 5.360328 5.104109 5.292714 6.350394 5.975372 12 O 6.597487 6.328293 6.357232 7.622830 7.217842 13 O 4.738770 4.889907 4.196214 5.632811 5.858771 14 C 3.686246 4.203843 2.640876 4.564206 5.290032 15 H 4.609067 4.913637 3.708033 5.548878 5.990063 16 H 4.000387 4.812337 2.386751 4.691419 5.875934 17 C 4.245198 3.707563 4.658711 5.330486 4.579389 18 H 4.924194 4.593903 4.928960 6.000468 5.526351 19 H 4.857897 4.027330 5.589453 5.920301 4.710307 11 12 13 14 15 11 S 0.000000 12 O 1.480059 0.000000 13 O 1.502270 2.532717 0.000000 14 C 3.322006 4.001852 2.378128 0.000000 15 H 3.007571 3.300851 2.380039 1.080178 0.000000 16 H 4.088821 4.745422 2.863273 1.085585 1.836793 17 C 2.418362 3.026099 2.986975 2.921651 2.694524 18 H 2.505662 2.627586 2.996663 2.726664 2.123037 19 H 2.871520 3.334710 3.796123 4.006629 3.741198 16 17 18 19 16 H 0.000000 17 C 3.999450 0.000000 18 H 3.773554 1.084352 0.000000 19 H 5.082281 1.086482 1.826317 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 -0.669570 -0.633311 0.569858 2 6 0 -0.949533 0.799519 0.509005 3 1 0 -1.460294 -2.592986 0.080411 4 6 0 -1.665831 -1.526297 0.051332 5 6 0 -2.208252 1.230073 -0.050166 6 6 0 -3.136361 0.335237 -0.491183 7 6 0 -2.855583 -1.066684 -0.439811 8 1 0 -2.401506 2.298259 -0.101928 9 1 0 -4.084581 0.677603 -0.894834 10 1 0 -3.600389 -1.771119 -0.800213 11 16 0 2.185766 -0.289929 -0.622548 12 8 0 3.389628 -0.302005 0.238349 13 8 0 1.535792 1.047295 -0.837447 14 6 0 0.000647 1.738887 0.841994 15 1 0 0.894598 1.516480 1.406060 16 1 0 -0.187890 2.789343 0.643270 17 6 0 0.571499 -1.123426 0.973667 18 1 0 1.198185 -0.568931 1.663318 19 1 0 0.744171 -2.196090 0.969302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0893716 0.6265961 0.5491663 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 676.3948098062 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= 4.59D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000206 -0.001372 -0.001425 Ang= -0.23 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) = -858.198308814 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 0.002225790 -0.000449331 -0.000095337 2 6 0.001208981 0.002259779 0.000070938 3 1 0.000055983 0.000017549 -0.000058661 4 6 -0.000564838 -0.000638083 -0.000417572 5 6 -0.000653223 0.000120829 -0.000310821 6 6 0.000026023 0.000816225 -0.000076464 7 6 0.000247501 -0.000594060 0.000189214 8 1 -0.000024329 0.000007071 0.000035481 9 1 -0.000049527 -0.000027421 0.000072990 10 1 -0.000035234 0.000008976 -0.000007734 11 16 -0.001441451 0.000831565 -0.000599548 12 8 0.000651098 -0.000439946 0.001159602 13 8 0.000541373 -0.000063015 -0.002888382 14 6 -0.002352074 -0.001099617 0.000613805 15 1 -0.000058162 0.000308348 0.000357061 16 1 0.000552798 0.000186380 0.000371374 17 6 0.000061333 -0.000774999 0.001189931 18 1 -0.000319421 -0.000371290 0.000182208 19 1 -0.000072621 -0.000098961 0.000211917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888382 RMS 0.000818907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002529130 RMS 0.000735074 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00815 0.00816 0.01229 0.01372 0.01592 Eigenvalues --- 0.01816 0.01907 0.02032 0.02184 0.02220 Eigenvalues --- 0.02629 0.02709 0.02835 0.03060 0.03749 Eigenvalues --- 0.05047 0.08666 0.10814 0.11020 0.11378 Eigenvalues --- 0.11703 0.12309 0.12444 0.12711 0.14213 Eigenvalues --- 0.17346 0.18375 0.18684 0.19650 0.20989 Eigenvalues --- 0.23714 0.28265 0.31316 0.32246 0.35079 Eigenvalues --- 0.35328 0.35464 0.35621 0.35766 0.36245 Eigenvalues --- 0.36321 0.37163 0.37350 0.45533 0.53158 Eigenvalues --- 0.54257 0.54870 0.58767 0.66849 0.76611 Eigenvalues --- 0.95986 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 -0.67544 0.38020 -0.30814 0.29244 -0.24338 R16 D3 D19 D8 D12 1 -0.20872 -0.11778 -0.09864 0.08836 -0.08803 RFO step: Lambda0=2.724023116D-04 Lambda=-3.40560948D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03767247 RMS(Int)= 0.00104754 Iteration 2 RMS(Cart)= 0.00168580 RMS(Int)= 0.00019107 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00019106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76125 0.00253 0.00000 -0.00357 -0.00356 2.75769 R2 2.71150 0.00087 0.00000 -0.00326 -0.00326 2.70824 R3 2.63448 0.00061 0.00000 0.01190 0.01190 2.64637 R4 2.72699 0.00052 0.00000 -0.00438 -0.00437 2.72262 R5 2.60216 -0.00185 0.00000 0.00511 0.00511 2.60727 R6 2.05356 -0.00001 0.00000 -0.00011 -0.00011 2.05346 R7 2.58276 0.00005 0.00000 0.00406 0.00405 2.58681 R8 2.57489 -0.00028 0.00000 0.00296 0.00296 2.57785 R9 2.05368 0.00001 0.00000 0.00000 0.00000 2.05368 R10 2.70360 0.00071 0.00000 -0.00308 -0.00308 2.70052 R11 2.05213 0.00001 0.00000 -0.00007 -0.00007 2.05206 R12 2.05351 0.00002 0.00000 0.00014 0.00014 2.05365 R13 2.79691 0.00120 0.00000 0.00367 0.00367 2.80058 R14 2.83888 -0.00059 0.00000 0.01172 0.01172 2.85060 R15 4.49401 0.00003 0.00000 -0.11303 -0.11302 4.38099 R16 4.49762 0.00162 0.00000 0.00185 0.00177 4.49940 R17 2.04124 -0.00060 0.00000 0.00108 0.00123 2.04247 R18 2.05146 0.00000 0.00000 -0.00020 -0.00020 2.05126 R19 2.04913 -0.00027 0.00000 -0.00014 -0.00014 2.04898 R20 2.05315 0.00009 0.00000 0.00097 0.00097 2.05412 A1 2.05126 -0.00091 0.00000 -0.00171 -0.00171 2.04955 A2 2.12630 0.00197 0.00000 -0.00119 -0.00121 2.12509 A3 2.09900 -0.00099 0.00000 0.00178 0.00176 2.10077 A4 2.06670 0.00027 0.00000 0.00482 0.00478 2.07149 A5 2.12546 0.00000 0.00000 -0.01111 -0.01116 2.11430 A6 2.08524 -0.00028 0.00000 0.00442 0.00435 2.08960 A7 2.05997 -0.00013 0.00000 0.00133 0.00133 2.06130 A8 2.12350 0.00021 0.00000 -0.00111 -0.00112 2.12237 A9 2.09943 -0.00009 0.00000 -0.00037 -0.00037 2.09906 A10 2.12188 -0.00005 0.00000 -0.00241 -0.00240 2.11948 A11 2.05650 0.00003 0.00000 0.00187 0.00186 2.05836 A12 2.10477 0.00002 0.00000 0.00051 0.00051 2.10528 A13 2.09234 0.00011 0.00000 -0.00125 -0.00126 2.09109 A14 2.10368 -0.00002 0.00000 0.00088 0.00089 2.10457 A15 2.08707 -0.00008 0.00000 0.00036 0.00037 2.08744 A16 2.10978 0.00037 0.00000 0.00122 0.00120 2.11099 A17 2.09189 -0.00015 0.00000 -0.00066 -0.00065 2.09124 A18 2.08150 -0.00022 0.00000 -0.00056 -0.00055 2.08096 A19 2.02906 0.00107 0.00000 -0.00305 -0.00305 2.02601 A20 2.02321 -0.00196 0.00000 -0.03281 -0.03324 1.98997 A21 1.72864 -0.00124 0.00000 -0.06045 -0.05998 1.66866 A22 1.64714 -0.00131 0.00000 0.00072 0.00073 1.64787 A23 2.16143 -0.00033 0.00000 -0.00429 -0.00468 2.15675 A24 2.08978 0.00122 0.00000 0.00693 0.00668 2.09646 A25 1.83821 -0.00035 0.00000 -0.01222 -0.01218 1.82603 A26 2.02479 -0.00081 0.00000 -0.00811 -0.00849 2.01630 A27 2.11641 0.00000 0.00000 -0.00876 -0.00951 2.10690 A28 2.07992 -0.00011 0.00000 -0.00958 -0.01034 2.06958 A29 1.99936 -0.00010 0.00000 -0.01032 -0.01118 1.98818 D1 0.01237 0.00039 0.00000 0.00870 0.00869 0.02106 D2 -3.01331 0.00036 0.00000 0.02708 0.02703 -2.98629 D3 3.03073 0.00097 0.00000 -0.00147 -0.00145 3.02928 D4 0.00505 0.00095 0.00000 0.01691 0.01689 0.02194 D5 3.12762 0.00008 0.00000 -0.00554 -0.00553 3.12210 D6 -0.03971 -0.00017 0.00000 -0.01219 -0.01219 -0.05190 D7 0.10724 -0.00072 0.00000 0.00468 0.00468 0.11192 D8 -3.06009 -0.00097 0.00000 -0.00198 -0.00198 -3.06207 D9 0.49851 0.00006 0.00000 0.08055 0.08037 0.57887 D10 -3.10403 -0.00050 0.00000 0.00674 0.00691 -3.09711 D11 -2.76962 0.00068 0.00000 0.06986 0.06968 -2.69994 D12 -0.08897 0.00012 0.00000 -0.00395 -0.00377 -0.09274 D13 0.02257 -0.00035 0.00000 0.00055 0.00058 0.02315 D14 -3.12883 -0.00017 0.00000 -0.00217 -0.00213 -3.13096 D15 3.05099 -0.00030 0.00000 -0.01846 -0.01855 3.03244 D16 -0.10041 -0.00013 0.00000 -0.02118 -0.02126 -0.12167 D17 1.05290 0.00121 0.00000 0.00230 0.00236 1.05525 D18 -0.29526 0.00101 0.00000 -0.06101 -0.06098 -0.35625 D19 2.98008 0.00032 0.00000 -0.00973 -0.00973 2.97036 D20 -1.97158 0.00115 0.00000 0.02087 0.02087 -1.95072 D21 2.96344 0.00095 0.00000 -0.04244 -0.04247 2.92097 D22 -0.04440 0.00026 0.00000 0.00884 0.00878 -0.03561 D23 0.03267 -0.00009 0.00000 0.00636 0.00638 0.03905 D24 -3.11226 0.00010 0.00000 0.00728 0.00728 -3.10498 D25 -3.13523 -0.00034 0.00000 -0.00042 -0.00041 -3.13564 D26 0.00302 -0.00015 0.00000 0.00050 0.00050 0.00352 D27 -0.03116 0.00006 0.00000 -0.00671 -0.00673 -0.03789 D28 3.12488 0.00007 0.00000 -0.00661 -0.00662 3.11827 D29 3.12051 -0.00011 0.00000 -0.00392 -0.00395 3.11656 D30 -0.00663 -0.00010 0.00000 -0.00383 -0.00384 -0.01047 D31 0.00361 0.00017 0.00000 0.00343 0.00344 0.00705 D32 -3.13466 -0.00002 0.00000 0.00252 0.00254 -3.13212 D33 3.13089 0.00016 0.00000 0.00334 0.00333 3.13422 D34 -0.00738 -0.00003 0.00000 0.00243 0.00243 -0.00495 D35 -1.47554 0.00070 0.00000 0.06635 0.06674 -1.40880 D36 -1.10587 0.00083 0.00000 0.04479 0.04441 -1.06146 D37 -1.22088 0.00145 0.00000 -0.07161 -0.07174 -1.29262 D38 2.92494 0.00072 0.00000 -0.07605 -0.07594 2.84900 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.179216 0.001800 NO RMS Displacement 0.038172 0.001200 NO Predicted change in Energy=-3.337633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607475 -0.631539 0.588568 2 6 0 -0.896154 0.794838 0.480421 3 1 0 -1.380399 -2.608482 0.145675 4 6 0 -1.592229 -1.544275 0.087513 5 6 0 -2.152622 1.204620 -0.093266 6 6 0 -3.077301 0.291174 -0.507352 7 6 0 -2.786366 -1.105057 -0.417426 8 1 0 -2.350681 2.269880 -0.177168 9 1 0 -4.028841 0.615459 -0.917955 10 1 0 -3.526288 -1.824339 -0.758255 11 16 0 2.231278 -0.283711 -0.538540 12 8 0 3.402812 -0.176805 0.362798 13 8 0 1.531430 1.010105 -0.872814 14 6 0 0.065736 1.741278 0.767833 15 1 0 0.939647 1.541095 1.371489 16 1 0 -0.110527 2.786065 0.531990 17 6 0 0.642522 -1.100620 1.011167 18 1 0 1.224463 -0.547073 1.739579 19 1 0 0.815082 -2.173612 1.032812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459309 0.000000 3 H 2.168379 3.453858 0.000000 4 C 1.433138 2.471911 1.086642 0.000000 5 C 2.494766 1.440746 3.897841 2.811253 0.000000 6 C 2.855255 2.446788 3.422560 2.434784 1.364141 7 C 2.446182 2.826416 2.134036 1.368882 2.416882 8 H 3.470354 2.173436 4.984384 3.897831 1.086759 9 H 3.940858 3.435311 4.305734 3.407711 2.132468 10 H 3.428728 3.913056 2.456991 2.129399 3.391719 11 S 3.074064 3.461558 4.349359 4.074330 4.651019 12 O 4.042296 4.408972 5.370223 5.186154 5.742750 13 O 3.066847 2.787608 4.755023 4.147811 3.770646 14 C 2.472976 1.379706 4.625884 3.742532 2.439386 15 H 2.779728 2.172802 4.909605 4.192672 3.438146 16 H 3.454008 2.141227 5.555443 4.598352 2.657454 17 C 1.400400 2.498395 2.667384 2.458471 3.787708 18 H 2.165170 2.807708 3.684460 3.414307 4.222849 19 H 2.144530 3.470614 2.407542 2.661729 4.635490 6 7 8 9 10 6 C 0.000000 7 C 1.429052 0.000000 8 H 2.133606 3.411414 0.000000 9 H 1.085903 2.180470 2.470242 0.000000 10 H 2.177139 1.086746 4.299109 2.496132 0.000000 11 S 5.339707 5.085865 5.257924 6.335736 5.964174 12 O 6.555000 6.306847 6.275390 7.582709 7.209962 13 O 4.678763 4.829560 4.140259 5.574442 5.798940 14 C 3.688845 4.200112 2.647927 4.568907 5.286322 15 H 4.607408 4.907698 3.708871 5.548353 5.983855 16 H 4.013285 4.816879 2.405752 4.708190 5.881154 17 C 4.252067 3.714589 4.661725 5.337422 4.586240 18 H 4.925092 4.588111 4.938705 6.000931 5.517266 19 H 4.857769 4.026838 5.588446 5.920135 4.709289 11 12 13 14 15 11 S 0.000000 12 O 1.482002 0.000000 13 O 1.508472 2.537236 0.000000 14 C 3.239871 3.870294 2.318318 0.000000 15 H 2.940482 3.167936 2.380978 1.080831 0.000000 16 H 4.006695 4.598997 2.797058 1.085481 1.832368 17 C 2.364968 2.982115 2.965587 2.910031 2.682680 18 H 2.504568 2.603426 3.056736 2.742899 2.139405 19 H 2.836633 3.336541 3.778972 3.994759 3.732194 16 17 18 19 16 H 0.000000 17 C 3.987858 0.000000 18 H 3.788176 1.084276 0.000000 19 H 5.070106 1.086995 1.820095 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 -0.656777 -0.645843 0.553158 2 6 0 -0.921994 0.788617 0.513592 3 1 0 -1.473290 -2.587839 0.039514 4 6 0 -1.667180 -1.518658 0.032422 5 6 0 -2.181818 1.244661 -0.016140 6 6 0 -3.130495 0.366268 -0.451249 7 6 0 -2.862838 -1.037313 -0.428603 8 1 0 -2.362422 2.315799 -0.049174 9 1 0 -4.083866 0.724516 -0.827979 10 1 0 -3.621939 -1.728139 -0.785732 11 16 0 2.165380 -0.296709 -0.614492 12 8 0 3.355864 -0.249706 0.266909 13 8 0 1.482394 1.022329 -0.877469 14 6 0 0.062018 1.704943 0.822874 15 1 0 0.943739 1.463430 1.399444 16 1 0 -0.100103 2.761986 0.636739 17 6 0 0.592595 -1.154322 0.929504 18 1 0 1.198315 -0.643517 1.669664 19 1 0 0.746364 -2.229996 0.900527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1209958 0.6362097 0.5569745 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 679.4447723598 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= 4.62D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004073 -0.002808 0.002114 Ang= -0.62 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) = -858.198426479 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 -0.000753959 0.000401360 -0.001248865 2 6 0.000279588 -0.000683513 -0.000706309 3 1 0.000035395 -0.000019433 -0.000099089 4 6 0.000262440 0.000368410 0.000320395 5 6 0.000130816 -0.000038889 0.000239261 6 6 0.000073998 -0.000435303 0.000029349 7 6 -0.000260991 0.000195154 -0.000017640 8 1 0.000017197 0.000006378 0.000002985 9 1 0.000013855 0.000017094 -0.000040231 10 1 0.000023791 0.000001355 -0.000030110 11 16 -0.001567708 -0.001049166 0.000455593 12 8 0.000337185 0.000187938 0.000693812 13 8 -0.000502602 0.001010737 -0.000549078 14 6 0.000467139 0.000241227 0.000935780 15 1 0.000165207 0.000046451 -0.000108231 16 1 0.000020024 0.000022533 -0.000208352 17 6 0.000798417 -0.000615785 0.000596208 18 1 0.000466475 0.000431587 -0.000143527 19 1 -0.000006267 -0.000088136 -0.000121952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567708 RMS 0.000478727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003807289 RMS 0.000773238 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01452 0.00828 0.01236 0.01367 0.01592 Eigenvalues --- 0.01820 0.01908 0.02032 0.02184 0.02220 Eigenvalues --- 0.02631 0.02716 0.02836 0.03078 0.03754 Eigenvalues --- 0.05045 0.08667 0.10826 0.11017 0.11374 Eigenvalues --- 0.11702 0.12307 0.12444 0.12710 0.14195 Eigenvalues --- 0.17349 0.18373 0.18685 0.19648 0.20993 Eigenvalues --- 0.23697 0.28219 0.31314 0.32245 0.35079 Eigenvalues --- 0.35332 0.35500 0.35623 0.35767 0.36245 Eigenvalues --- 0.36321 0.37164 0.37350 0.45462 0.53151 Eigenvalues --- 0.54252 0.54868 0.58669 0.66803 0.76563 Eigenvalues --- 0.95974 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 -0.67338 0.36832 -0.29551 0.28108 -0.24635 R16 D3 A21 D19 R3 1 -0.18905 -0.10835 -0.10807 -0.10104 0.09636 RFO step: Lambda0=1.184062672D-04 Lambda=-1.02458031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00942183 RMS(Int)= 0.00009717 Iteration 2 RMS(Cart)= 0.00011987 RMS(Int)= 0.00004410 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75769 -0.00038 0.00000 0.00265 0.00265 2.76034 R2 2.70824 -0.00039 0.00000 0.00146 0.00146 2.70970 R3 2.64637 0.00131 0.00000 -0.00454 -0.00454 2.64184 R4 2.72262 -0.00027 0.00000 0.00210 0.00210 2.72472 R5 2.60727 -0.00018 0.00000 -0.00317 -0.00317 2.60410 R6 2.05346 0.00002 0.00000 0.00009 0.00009 2.05355 R7 2.58681 0.00013 0.00000 -0.00171 -0.00171 2.58510 R8 2.57785 0.00016 0.00000 -0.00137 -0.00137 2.57648 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.70052 -0.00022 0.00000 0.00160 0.00160 2.70211 R11 2.05206 0.00001 0.00000 0.00006 0.00006 2.05212 R12 2.05365 -0.00001 0.00000 -0.00006 -0.00006 2.05359 R13 2.80058 0.00070 0.00000 0.00021 0.00021 2.80079 R14 2.85060 0.00042 0.00000 -0.00461 -0.00461 2.84599 R15 4.38099 -0.00167 0.00000 0.06191 0.06191 4.44290 R16 4.49940 0.00034 0.00000 0.02235 0.02235 4.52175 R17 2.04247 -0.00047 0.00000 -0.00002 -0.00001 2.04246 R18 2.05126 0.00006 0.00000 0.00017 0.00017 2.05143 R19 2.04898 0.00037 0.00000 0.00020 0.00020 2.04918 R20 2.05412 0.00008 0.00000 -0.00023 -0.00023 2.05390 A1 2.04955 0.00001 0.00000 0.00028 0.00027 2.04982 A2 2.12509 -0.00026 0.00000 0.00196 0.00195 2.12704 A3 2.10077 0.00025 0.00000 -0.00126 -0.00128 2.09949 A4 2.07149 0.00021 0.00000 -0.00187 -0.00189 2.06960 A5 2.11430 -0.00137 0.00000 0.00359 0.00358 2.11788 A6 2.08960 0.00114 0.00000 -0.00053 -0.00055 2.08905 A7 2.06130 0.00000 0.00000 -0.00067 -0.00067 2.06063 A8 2.12237 0.00002 0.00000 0.00060 0.00060 2.12297 A9 2.09906 -0.00002 0.00000 0.00013 0.00013 2.09918 A10 2.11948 -0.00019 0.00000 0.00082 0.00082 2.12030 A11 2.05836 0.00008 0.00000 -0.00090 -0.00090 2.05746 A12 2.10528 0.00012 0.00000 0.00011 0.00011 2.10539 A13 2.09109 0.00003 0.00000 0.00075 0.00075 2.09183 A14 2.10457 -0.00003 0.00000 -0.00035 -0.00035 2.10422 A15 2.08744 0.00000 0.00000 -0.00040 -0.00040 2.08704 A16 2.11099 -0.00008 0.00000 -0.00048 -0.00049 2.11050 A17 2.09124 0.00003 0.00000 0.00043 0.00043 2.09167 A18 2.08096 0.00004 0.00000 0.00006 0.00006 2.08102 A19 2.02601 -0.00050 0.00000 -0.00045 -0.00045 2.02556 A20 1.98997 -0.00306 0.00000 -0.00557 -0.00561 1.98435 A21 1.66866 -0.00222 0.00000 -0.00277 -0.00273 1.66593 A22 1.64787 -0.00381 0.00000 -0.00917 -0.00916 1.63871 A23 2.15675 -0.00001 0.00000 0.00121 0.00112 2.15787 A24 2.09646 0.00092 0.00000 0.00129 0.00125 2.09771 A25 1.82603 0.00189 0.00000 0.00784 0.00784 1.83387 A26 2.01630 -0.00072 0.00000 0.00084 0.00077 2.01707 A27 2.10690 0.00018 0.00000 0.00668 0.00647 2.11337 A28 2.06958 -0.00004 0.00000 0.00461 0.00440 2.07398 A29 1.98818 0.00010 0.00000 0.00591 0.00568 1.99385 D1 0.02106 -0.00021 0.00000 0.00622 0.00622 0.02728 D2 -2.98629 -0.00015 0.00000 -0.00388 -0.00389 -2.99017 D3 3.02928 -0.00026 0.00000 0.01444 0.01445 3.04373 D4 0.02194 -0.00019 0.00000 0.00434 0.00434 0.02628 D5 3.12210 -0.00002 0.00000 -0.00359 -0.00359 3.11850 D6 -0.05190 0.00010 0.00000 -0.00151 -0.00151 -0.05341 D7 0.11192 0.00006 0.00000 -0.01194 -0.01194 0.09998 D8 -3.06207 0.00019 0.00000 -0.00986 -0.00986 -3.07193 D9 0.57887 -0.00041 0.00000 -0.03739 -0.03744 0.54144 D10 -3.09711 0.00011 0.00000 0.00011 0.00015 -3.09696 D11 -2.69994 -0.00048 0.00000 -0.02881 -0.02886 -2.72880 D12 -0.09274 0.00004 0.00000 0.00869 0.00873 -0.08401 D13 0.02315 0.00019 0.00000 -0.00747 -0.00746 0.01569 D14 -3.13096 0.00015 0.00000 -0.00437 -0.00436 -3.13533 D15 3.03244 -0.00007 0.00000 0.00281 0.00280 3.03524 D16 -0.12167 -0.00012 0.00000 0.00591 0.00590 -0.11578 D17 1.05525 -0.00102 0.00000 0.00529 0.00529 1.06055 D18 -0.35625 0.00029 0.00000 0.03162 0.03163 -0.32461 D19 2.97036 -0.00095 0.00000 0.00910 0.00910 2.97946 D20 -1.95072 -0.00088 0.00000 -0.00482 -0.00483 -1.95554 D21 2.92097 0.00043 0.00000 0.02151 0.02151 2.94248 D22 -0.03561 -0.00081 0.00000 -0.00101 -0.00102 -0.03663 D23 0.03905 0.00004 0.00000 -0.00238 -0.00238 0.03667 D24 -3.10498 -0.00007 0.00000 -0.00216 -0.00216 -3.10714 D25 -3.13564 0.00017 0.00000 -0.00027 -0.00027 -3.13591 D26 0.00352 0.00006 0.00000 -0.00005 -0.00005 0.00347 D27 -0.03789 -0.00004 0.00000 0.00364 0.00364 -0.03426 D28 3.11827 -0.00002 0.00000 0.00373 0.00373 3.12200 D29 3.11656 0.00000 0.00000 0.00046 0.00046 3.11702 D30 -0.01047 0.00002 0.00000 0.00056 0.00056 -0.00991 D31 0.00705 -0.00007 0.00000 0.00137 0.00137 0.00842 D32 -3.13212 0.00004 0.00000 0.00115 0.00115 -3.13097 D33 3.13422 -0.00009 0.00000 0.00128 0.00128 3.13550 D34 -0.00495 0.00002 0.00000 0.00106 0.00106 -0.00389 D35 -1.40880 0.00017 0.00000 0.00901 0.00899 -1.39980 D36 -1.06146 0.00065 0.00000 0.00563 0.00565 -1.05581 D37 -1.29262 0.00138 0.00000 -0.00438 -0.00443 -1.29704 D38 2.84900 0.00127 0.00000 -0.00449 -0.00446 2.84454 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.035292 0.001800 NO RMS Displacement 0.009418 0.001200 NO Predicted change in Energy= 8.392202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608069 -0.631145 0.590559 2 6 0 -0.895857 0.796793 0.481719 3 1 0 -1.378534 -2.608048 0.141721 4 6 0 -1.591956 -1.543988 0.085799 5 6 0 -2.155123 1.205023 -0.089732 6 6 0 -3.076898 0.291502 -0.507717 7 6 0 -2.784407 -1.105489 -0.421291 8 1 0 -2.355009 2.270165 -0.170754 9 1 0 -4.028149 0.615534 -0.919276 10 1 0 -3.522405 -1.824584 -0.766563 11 16 0 2.238804 -0.289390 -0.549037 12 8 0 3.403962 -0.177936 0.360163 13 8 0 1.541156 1.000630 -0.891490 14 6 0 0.059831 1.745100 0.775548 15 1 0 0.944775 1.541629 1.361769 16 1 0 -0.120307 2.790854 0.546602 17 6 0 0.634055 -1.102738 1.025449 18 1 0 1.229314 -0.539687 1.735744 19 1 0 0.808904 -2.175222 1.047857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460710 0.000000 3 H 2.168690 3.455649 0.000000 4 C 1.433910 2.473977 1.086692 0.000000 5 C 2.495533 1.441859 3.898227 2.811589 0.000000 6 C 2.855276 2.447701 3.422513 2.434407 1.363416 7 C 2.446485 2.828555 2.133341 1.367977 2.417519 8 H 3.471167 2.173861 4.984787 3.898184 1.086759 9 H 3.940908 3.436116 4.305538 3.407162 2.131635 10 H 3.429202 3.915172 2.456619 2.128823 3.392061 11 S 3.085477 3.473954 4.351834 4.080657 4.663778 12 O 4.044117 4.410592 5.368932 5.186576 5.746165 13 O 3.078690 2.804690 4.755489 4.152899 3.787753 14 C 2.475248 1.378029 4.628232 3.744631 2.438527 15 H 2.779755 2.171911 4.909796 4.193345 3.439408 16 H 3.456866 2.140553 5.558345 4.600972 2.657114 17 C 1.398000 2.498898 2.664104 2.456170 3.787995 18 H 2.166978 2.806263 3.690515 3.419138 4.222652 19 H 2.145019 3.472693 2.406928 2.662356 4.637415 6 7 8 9 10 6 C 0.000000 7 C 1.429896 0.000000 8 H 2.133021 3.412066 0.000000 9 H 1.085936 2.181010 2.469309 0.000000 10 H 2.177911 1.086715 4.299392 2.496653 0.000000 11 S 5.347507 5.090677 5.272337 6.342765 5.966211 12 O 6.555543 6.306103 6.280193 7.583063 7.208018 13 O 4.687917 4.833976 4.160683 5.582673 5.799749 14 C 3.687653 4.200949 2.646248 4.567267 5.287075 15 H 4.607781 4.908497 3.710521 5.548945 5.984721 16 H 4.012453 4.818271 2.404081 4.706596 5.882256 17 C 4.250374 3.712001 4.662819 5.335782 4.583506 18 H 4.926201 4.591611 4.937345 6.002049 5.521896 19 H 4.858394 4.026736 5.590780 5.920728 4.709066 11 12 13 14 15 11 S 0.000000 12 O 1.482113 0.000000 13 O 1.506034 2.534897 0.000000 14 C 3.262146 3.879927 2.351080 0.000000 15 H 2.945899 3.163498 2.392807 1.080824 0.000000 16 H 4.031592 4.611827 2.834338 1.085572 1.832883 17 C 2.390766 2.995038 2.986913 2.915882 2.683717 18 H 2.510368 2.598496 3.061402 2.740423 2.133705 19 H 2.855004 3.346103 3.792532 4.000524 3.732558 16 17 18 19 16 H 0.000000 17 C 3.994799 0.000000 18 H 3.785240 1.084380 0.000000 19 H 5.077066 1.086875 1.823434 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 -0.659015 -0.643909 0.557106 2 6 0 -0.925053 0.791716 0.513769 3 1 0 -1.469551 -2.587588 0.039075 4 6 0 -1.666334 -1.518886 0.031919 5 6 0 -2.187043 1.243624 -0.017380 6 6 0 -3.130789 0.363306 -0.457021 7 6 0 -2.859924 -1.040527 -0.434853 8 1 0 -2.370706 2.314261 -0.049805 9 1 0 -4.083495 0.719462 -0.837496 10 1 0 -3.615493 -1.732599 -0.796932 11 16 0 2.173123 -0.298910 -0.617685 12 8 0 3.355396 -0.244533 0.274467 13 8 0 1.491057 1.015314 -0.892894 14 6 0 0.051039 1.711525 0.830247 15 1 0 0.942442 1.469432 1.391471 16 1 0 -0.115741 2.768766 0.648883 17 6 0 0.582450 -1.153044 0.949471 18 1 0 1.199014 -0.630112 1.672154 19 1 0 0.739956 -2.228131 0.923480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070300 0.6338985 0.5560478 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 678.4754531022 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= 4.60D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001441 0.000698 -0.000307 Ang= 0.19 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) = -858.198442952 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 0.000685496 -0.000073487 -0.000333593 2 6 0.000537313 0.000330470 -0.000032978 3 1 -0.000005198 0.000004290 0.000006022 4 6 -0.000114459 -0.000077213 -0.000108901 5 6 -0.000125045 -0.000006730 -0.000167665 6 6 0.000037445 0.000143816 0.000035019 7 6 0.000068763 -0.000108257 0.000030452 8 1 0.000003429 -0.000005553 -0.000006497 9 1 0.000003059 0.000006423 0.000000433 10 1 0.000004956 -0.000005172 0.000006691 11 16 -0.001187087 0.000372998 0.000468716 12 8 0.000135321 -0.000042974 0.000104477 13 8 0.000459326 -0.000178296 -0.000851370 14 6 -0.000463498 -0.000071366 0.000952525 15 1 0.000130095 0.000082554 -0.000157048 16 1 -0.000098682 -0.000034332 -0.000129535 17 6 0.000032873 -0.000381484 0.000331289 18 1 -0.000005600 0.000064839 -0.000206476 19 1 -0.000098507 -0.000020527 0.000058437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187087 RMS 0.000307454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001834327 RMS 0.000381295 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01545 0.00724 0.01233 0.01377 0.01588 Eigenvalues --- 0.01819 0.01907 0.02031 0.02184 0.02220 Eigenvalues --- 0.02632 0.02722 0.02841 0.03057 0.03776 Eigenvalues --- 0.05069 0.08622 0.10818 0.11026 0.11377 Eigenvalues --- 0.11702 0.12305 0.12444 0.12712 0.14198 Eigenvalues --- 0.17297 0.18396 0.18667 0.19650 0.21059 Eigenvalues --- 0.23630 0.28199 0.31317 0.32245 0.35071 Eigenvalues --- 0.35330 0.35485 0.35622 0.35763 0.36239 Eigenvalues --- 0.36320 0.37163 0.37351 0.45586 0.53053 Eigenvalues --- 0.54229 0.54872 0.58428 0.66876 0.76416 Eigenvalues --- 0.94722 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.68138 0.35059 -0.31285 -0.26990 0.26416 R16 D3 R3 D19 R14 1 -0.20761 -0.10722 0.09354 -0.09099 0.08635 RFO step: Lambda0=6.896308798D-06 Lambda=-3.42118520D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01015945 RMS(Int)= 0.00010079 Iteration 2 RMS(Cart)= 0.00017588 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76034 0.00057 0.00000 -0.00180 -0.00180 2.75854 R2 2.70970 0.00014 0.00000 -0.00155 -0.00155 2.70815 R3 2.64184 0.00011 0.00000 0.00261 0.00261 2.64444 R4 2.72472 0.00009 0.00000 -0.00071 -0.00071 2.72401 R5 2.60410 -0.00054 0.00000 0.00113 0.00113 2.60522 R6 2.05355 -0.00001 0.00000 0.00000 0.00000 2.05355 R7 2.58510 -0.00004 0.00000 0.00087 0.00087 2.58597 R8 2.57648 -0.00010 0.00000 0.00054 0.00054 2.57702 R9 2.05368 -0.00001 0.00000 -0.00001 -0.00001 2.05366 R10 2.70211 0.00011 0.00000 -0.00103 -0.00103 2.70108 R11 2.05212 0.00000 0.00000 -0.00001 -0.00001 2.05211 R12 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R13 2.80079 0.00017 0.00000 0.00117 0.00117 2.80196 R14 2.84599 -0.00064 0.00000 0.00193 0.00193 2.84792 R15 4.44290 -0.00051 0.00000 -0.01138 -0.01138 4.43151 R16 4.52175 0.00042 0.00000 0.00308 0.00308 4.52483 R17 2.04246 -0.00031 0.00000 0.00005 0.00005 2.04251 R18 2.05143 0.00001 0.00000 0.00004 0.00004 2.05147 R19 2.04918 -0.00010 0.00000 -0.00007 -0.00007 2.04912 R20 2.05390 0.00001 0.00000 0.00010 0.00010 2.05400 A1 2.04982 -0.00021 0.00000 0.00036 0.00036 2.05018 A2 2.12704 0.00052 0.00000 -0.00111 -0.00111 2.12593 A3 2.09949 -0.00030 0.00000 0.00059 0.00059 2.10008 A4 2.06960 0.00004 0.00000 0.00037 0.00037 2.06997 A5 2.11788 -0.00006 0.00000 -0.00030 -0.00030 2.11758 A6 2.08905 0.00001 0.00000 -0.00030 -0.00030 2.08874 A7 2.06063 -0.00003 0.00000 0.00037 0.00037 2.06100 A8 2.12297 0.00007 0.00000 -0.00021 -0.00021 2.12276 A9 2.09918 -0.00004 0.00000 -0.00017 -0.00017 2.09901 A10 2.12030 -0.00001 0.00000 -0.00031 -0.00031 2.11999 A11 2.05746 0.00000 0.00000 0.00029 0.00029 2.05776 A12 2.10539 0.00000 0.00000 0.00002 0.00002 2.10541 A13 2.09183 0.00003 0.00000 -0.00019 -0.00019 2.09164 A14 2.10422 -0.00002 0.00000 -0.00002 -0.00002 2.10420 A15 2.08704 -0.00001 0.00000 0.00021 0.00021 2.08724 A16 2.11050 0.00007 0.00000 -0.00012 -0.00012 2.11038 A17 2.09167 -0.00004 0.00000 -0.00008 -0.00008 2.09159 A18 2.08102 -0.00003 0.00000 0.00020 0.00020 2.08121 A19 2.02556 0.00016 0.00000 -0.00177 -0.00177 2.02379 A20 1.98435 -0.00171 0.00000 -0.01290 -0.01291 1.97144 A21 1.66593 -0.00120 0.00000 -0.01812 -0.01811 1.64783 A22 1.63871 -0.00183 0.00000 -0.00609 -0.00609 1.63262 A23 2.15787 0.00019 0.00000 0.00161 0.00161 2.15949 A24 2.09771 0.00030 0.00000 -0.00089 -0.00089 2.09682 A25 1.83387 0.00077 0.00000 -0.00011 -0.00011 1.83376 A26 2.01707 -0.00038 0.00000 -0.00067 -0.00067 2.01639 A27 2.11337 -0.00001 0.00000 -0.00218 -0.00220 2.11117 A28 2.07398 -0.00007 0.00000 -0.00180 -0.00181 2.07216 A29 1.99385 0.00009 0.00000 -0.00089 -0.00091 1.99294 D1 0.02728 -0.00006 0.00000 0.00310 0.00310 0.03038 D2 -2.99017 0.00004 0.00000 0.00525 0.00525 -2.98492 D3 3.04373 0.00002 0.00000 0.00166 0.00166 3.04539 D4 0.02628 0.00013 0.00000 0.00381 0.00381 0.03009 D5 3.11850 0.00006 0.00000 -0.00208 -0.00208 3.11642 D6 -0.05341 0.00005 0.00000 -0.00250 -0.00250 -0.05591 D7 0.09998 -0.00009 0.00000 -0.00054 -0.00054 0.09944 D8 -3.07193 -0.00010 0.00000 -0.00096 -0.00096 -3.07289 D9 0.54144 -0.00019 0.00000 0.01116 0.01115 0.55259 D10 -3.09696 -0.00015 0.00000 -0.00015 -0.00014 -3.09711 D11 -2.72880 -0.00010 0.00000 0.00966 0.00966 -2.71914 D12 -0.08401 -0.00005 0.00000 -0.00164 -0.00164 -0.08565 D13 0.01569 0.00004 0.00000 -0.00180 -0.00180 0.01390 D14 -3.13533 0.00005 0.00000 -0.00101 -0.00101 -3.13634 D15 3.03524 -0.00006 0.00000 -0.00391 -0.00391 3.03133 D16 -0.11578 -0.00006 0.00000 -0.00312 -0.00312 -0.11890 D17 1.06055 -0.00021 0.00000 0.00191 0.00191 1.06246 D18 -0.32461 0.00043 0.00000 -0.00205 -0.00205 -0.32667 D19 2.97946 -0.00039 0.00000 -0.00238 -0.00238 2.97708 D20 -1.95554 -0.00011 0.00000 0.00404 0.00404 -1.95151 D21 2.94248 0.00053 0.00000 0.00007 0.00007 2.94256 D22 -0.03663 -0.00029 0.00000 -0.00025 -0.00025 -0.03689 D23 0.03667 -0.00001 0.00000 0.00049 0.00049 0.03716 D24 -3.10714 0.00000 0.00000 0.00059 0.00058 -3.10656 D25 -3.13591 -0.00002 0.00000 0.00007 0.00008 -3.13583 D26 0.00347 -0.00002 0.00000 0.00017 0.00017 0.00363 D27 -0.03426 -0.00001 0.00000 -0.00023 -0.00023 -0.03449 D28 3.12200 -0.00001 0.00000 0.00030 0.00030 3.12230 D29 3.11702 -0.00001 0.00000 -0.00104 -0.00104 3.11598 D30 -0.00991 -0.00001 0.00000 -0.00051 -0.00051 -0.01042 D31 0.00842 -0.00001 0.00000 0.00093 0.00093 0.00936 D32 -3.13097 -0.00001 0.00000 0.00084 0.00084 -3.13012 D33 3.13550 -0.00001 0.00000 0.00041 0.00041 3.13591 D34 -0.00389 -0.00001 0.00000 0.00032 0.00032 -0.00357 D35 -1.39980 -0.00012 0.00000 0.01829 0.01829 -1.38151 D36 -1.05581 0.00014 0.00000 0.01216 0.01216 -1.04365 D37 -1.29704 0.00064 0.00000 -0.02106 -0.02105 -1.31810 D38 2.84454 0.00079 0.00000 -0.01787 -0.01788 2.82666 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.049840 0.001800 NO RMS Displacement 0.010193 0.001200 NO Predicted change in Energy=-1.368430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606701 -0.632616 0.588995 2 6 0 -0.892788 0.794778 0.481313 3 1 0 -1.377126 -2.608134 0.136435 4 6 0 -1.590281 -1.543887 0.083128 5 6 0 -2.152398 1.205143 -0.086889 6 6 0 -3.075657 0.292763 -0.505027 7 6 0 -2.783583 -1.103961 -0.421965 8 1 0 -2.351478 2.270556 -0.166217 9 1 0 -4.027337 0.618154 -0.914505 10 1 0 -3.522044 -1.822257 -0.767893 11 16 0 2.230906 -0.289847 -0.537905 12 8 0 3.389572 -0.151562 0.376900 13 8 0 1.523858 0.989479 -0.904807 14 6 0 0.066196 1.741896 0.771015 15 1 0 0.952987 1.539058 1.354707 16 1 0 -0.113167 2.787447 0.540445 17 6 0 0.636919 -1.104868 1.023333 18 1 0 1.226363 -0.545401 1.741215 19 1 0 0.809848 -2.177737 1.044792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459759 0.000000 3 H 2.168187 3.454465 0.000000 4 C 1.433089 2.472732 1.086691 0.000000 5 C 2.494666 1.441482 3.897692 2.811058 0.000000 6 C 2.854637 2.447407 3.422234 2.434246 1.363702 7 C 2.446022 2.827760 2.133652 1.368439 2.417153 8 H 3.470303 2.173705 4.984233 3.897636 1.086752 9 H 3.940266 3.435827 4.305465 3.407189 2.131877 10 H 3.428646 3.914381 2.456845 2.129187 3.391879 11 S 3.072361 3.460156 4.341322 4.069369 4.653146 12 O 4.030706 4.386920 5.367865 5.179170 5.724437 13 O 3.066255 2.792743 4.737373 4.134225 3.772315 14 C 2.474718 1.378626 4.626945 3.743457 2.438496 15 H 2.781207 2.173397 4.910480 4.194004 3.439930 16 H 3.455830 2.140568 5.556357 4.599071 2.656256 17 C 1.399379 2.498488 2.665102 2.457059 3.788012 18 H 2.166874 2.806107 3.688949 3.417559 4.221658 19 H 2.145171 3.471646 2.406908 2.662176 4.636753 6 7 8 9 10 6 C 0.000000 7 C 1.429351 0.000000 8 H 2.133282 3.411669 0.000000 9 H 1.085932 2.180642 2.469590 0.000000 10 H 2.177537 1.086710 4.299227 2.496482 0.000000 11 S 5.338550 5.081469 5.262324 6.334974 5.957987 12 O 6.540214 6.297070 6.254701 7.567743 7.202236 13 O 4.669130 4.813489 4.147879 5.563609 5.778038 14 C 3.687751 4.200398 2.646324 4.567361 5.286482 15 H 4.608886 4.909590 3.710497 5.549867 5.985798 16 H 4.011583 4.816680 2.403452 4.705681 5.880608 17 C 4.251173 3.713317 4.662514 5.336601 4.584769 18 H 4.924987 4.590317 4.936482 6.000674 5.520268 19 H 4.858236 4.027048 5.589976 5.920660 4.709297 11 12 13 14 15 11 S 0.000000 12 O 1.482733 0.000000 13 O 1.507053 2.534884 0.000000 14 C 3.244567 3.845170 2.345056 0.000000 15 H 2.925739 3.122699 2.394438 1.080850 0.000000 16 H 4.015875 4.575336 2.828656 1.085592 1.832534 17 C 2.375398 2.983918 2.981724 2.914353 2.683292 18 H 2.503757 2.587650 3.073401 2.742080 2.137543 19 H 2.844022 3.347602 3.787084 3.998936 3.732439 16 17 18 19 16 H 0.000000 17 C 3.993235 0.000000 18 H 3.787356 1.084345 0.000000 19 H 5.075369 1.086928 1.822913 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 -0.654730 -0.645746 0.554330 2 6 0 -0.916694 0.789769 0.514756 3 1 0 -1.469922 -2.585762 0.031995 4 6 0 -1.664562 -1.516647 0.029434 5 6 0 -2.179484 1.246577 -0.009229 6 6 0 -3.127315 0.369665 -0.447775 7 6 0 -2.859289 -1.034238 -0.431579 8 1 0 -2.360542 2.317754 -0.038017 9 1 0 -4.080729 0.729258 -0.823201 10 1 0 -3.617420 -1.723673 -0.793319 11 16 0 2.166025 -0.303359 -0.614223 12 8 0 3.344751 -0.225584 0.281910 13 8 0 1.475456 1.002971 -0.910578 14 6 0 0.064967 1.706395 0.825799 15 1 0 0.959175 1.462702 1.381895 16 1 0 -0.099713 2.764027 0.644677 17 6 0 0.588316 -1.158217 0.942237 18 1 0 1.201873 -0.641162 1.671624 19 1 0 0.741962 -2.233845 0.913432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1131986 0.6369829 0.5587792 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 679.3879618063 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= 4.60D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000780 0.000389 Ang= 0.10 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) = -858.198462856 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.000454950 -0.000042351 -0.000261660 2 6 0.000113635 0.000146234 0.000027127 3 1 -0.000013158 0.000001197 0.000023031 4 6 -0.000096208 -0.000073951 -0.000047987 5 6 -0.000009567 0.000003392 -0.000086193 6 6 -0.000012634 0.000055957 0.000022651 7 6 0.000027760 -0.000052601 0.000003737 8 1 -0.000000221 -0.000003817 -0.000013783 9 1 0.000004103 0.000006674 -0.000003819 10 1 0.000002827 -0.000005871 0.000007179 11 16 -0.000744343 0.000114071 0.000231598 12 8 -0.000074133 -0.000022558 -0.000005548 13 8 0.000286982 -0.000012811 -0.000211604 14 6 -0.000064130 0.000071347 0.000303521 15 1 0.000100909 -0.000002995 -0.000037563 16 1 -0.000112816 -0.000032292 -0.000072790 17 6 0.000207432 -0.000147336 0.000109024 18 1 -0.000033143 0.000023017 -0.000017553 19 1 -0.000038246 -0.000025306 0.000030631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744343 RMS 0.000151767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408667 RMS 0.000280882 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01552 0.00986 0.01232 0.01382 0.01582 Eigenvalues --- 0.01814 0.01904 0.02030 0.02185 0.02219 Eigenvalues --- 0.02632 0.02718 0.02845 0.03089 0.03781 Eigenvalues --- 0.05081 0.08504 0.10798 0.11030 0.11376 Eigenvalues --- 0.11702 0.12299 0.12444 0.12713 0.14177 Eigenvalues --- 0.17220 0.18411 0.18646 0.19649 0.21105 Eigenvalues --- 0.23537 0.28127 0.31314 0.32244 0.35062 Eigenvalues --- 0.35330 0.35486 0.35622 0.35761 0.36235 Eigenvalues --- 0.36319 0.37163 0.37351 0.45632 0.52901 Eigenvalues --- 0.54202 0.54869 0.58156 0.66878 0.76240 Eigenvalues --- 0.93012 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 -0.68156 0.35632 -0.30503 0.27086 -0.25896 R16 D3 R3 D19 A21 1 -0.20299 -0.10561 0.09489 -0.09397 -0.08879 RFO step: Lambda0=5.739936071D-07 Lambda=-1.28263349D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373075 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75854 0.00030 0.00000 0.00032 0.00032 2.75886 R2 2.70815 0.00011 0.00000 0.00008 0.00008 2.70822 R3 2.64444 0.00021 0.00000 0.00017 0.00017 2.64462 R4 2.72401 0.00000 0.00000 0.00021 0.00021 2.72422 R5 2.60522 -0.00030 0.00000 -0.00020 -0.00020 2.60502 R6 2.05355 0.00000 0.00000 -0.00001 -0.00001 2.05354 R7 2.58597 0.00002 0.00000 0.00004 0.00004 2.58602 R8 2.57702 -0.00001 0.00000 -0.00007 -0.00007 2.57695 R9 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R10 2.70108 0.00010 0.00000 0.00010 0.00010 2.70118 R11 2.05211 0.00000 0.00000 -0.00001 -0.00001 2.05211 R12 2.05358 0.00000 0.00000 0.00000 0.00000 2.05359 R13 2.80196 -0.00006 0.00000 0.00028 0.00028 2.80224 R14 2.84792 -0.00041 0.00000 -0.00045 -0.00045 2.84747 R15 4.43151 -0.00055 0.00000 0.00648 0.00648 4.43799 R16 4.52483 0.00028 0.00000 0.00553 0.00553 4.53036 R17 2.04251 -0.00015 0.00000 0.00033 0.00032 2.04284 R18 2.05147 0.00000 0.00000 0.00002 0.00002 2.05149 R19 2.04912 -0.00002 0.00000 -0.00007 -0.00007 2.04905 R20 2.05400 0.00002 0.00000 0.00005 0.00005 2.05405 A1 2.05018 -0.00015 0.00000 -0.00002 -0.00002 2.05016 A2 2.12593 0.00018 0.00000 0.00006 0.00006 2.12598 A3 2.10008 -0.00002 0.00000 0.00007 0.00007 2.10014 A4 2.06997 0.00012 0.00000 -0.00011 -0.00011 2.06986 A5 2.11758 -0.00044 0.00000 0.00036 0.00036 2.11794 A6 2.08874 0.00031 0.00000 -0.00026 -0.00026 2.08848 A7 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 A8 2.12276 0.00001 0.00000 -0.00001 -0.00001 2.12276 A9 2.09901 -0.00001 0.00000 -0.00002 -0.00002 2.09900 A10 2.11999 -0.00007 0.00000 0.00008 0.00008 2.12007 A11 2.05776 0.00004 0.00000 -0.00002 -0.00002 2.05774 A12 2.10541 0.00003 0.00000 -0.00006 -0.00006 2.10535 A13 2.09164 0.00002 0.00000 -0.00002 -0.00002 2.09163 A14 2.10420 -0.00002 0.00000 -0.00001 -0.00001 2.10419 A15 2.08724 0.00000 0.00000 0.00003 0.00003 2.08727 A16 2.11038 0.00006 0.00000 0.00005 0.00005 2.11043 A17 2.09159 -0.00004 0.00000 -0.00008 -0.00008 2.09152 A18 2.08121 -0.00002 0.00000 0.00002 0.00002 2.08123 A19 2.02379 0.00003 0.00000 -0.00074 -0.00074 2.02305 A20 1.97144 -0.00107 0.00000 -0.00623 -0.00623 1.96522 A21 1.64783 -0.00070 0.00000 -0.00660 -0.00660 1.64123 A22 1.63262 -0.00141 0.00000 -0.00421 -0.00421 1.62841 A23 2.15949 -0.00004 0.00000 0.00058 0.00058 2.16007 A24 2.09682 0.00035 0.00000 -0.00059 -0.00059 2.09624 A25 1.83376 0.00062 0.00000 0.00203 0.00203 1.83578 A26 2.01639 -0.00024 0.00000 0.00045 0.00045 2.01685 A27 2.11117 -0.00004 0.00000 -0.00061 -0.00061 2.11056 A28 2.07216 -0.00002 0.00000 -0.00050 -0.00050 2.07167 A29 1.99294 0.00004 0.00000 0.00020 0.00020 1.99314 D1 0.03038 -0.00007 0.00000 0.00113 0.00113 0.03150 D2 -2.98492 0.00001 0.00000 0.00125 0.00125 -2.98368 D3 3.04539 0.00000 0.00000 0.00202 0.00202 3.04741 D4 0.03009 0.00008 0.00000 0.00213 0.00213 0.03222 D5 3.11642 0.00005 0.00000 -0.00030 -0.00030 3.11612 D6 -0.05591 0.00004 0.00000 -0.00070 -0.00070 -0.05662 D7 0.09944 -0.00003 0.00000 -0.00117 -0.00117 0.09827 D8 -3.07289 -0.00005 0.00000 -0.00158 -0.00158 -3.07447 D9 0.55259 -0.00003 0.00000 0.00110 0.00110 0.55369 D10 -3.09711 -0.00008 0.00000 -0.00085 -0.00085 -3.09795 D11 -2.71914 0.00003 0.00000 0.00201 0.00201 -2.71713 D12 -0.08565 -0.00002 0.00000 0.00006 0.00006 -0.08559 D13 0.01390 0.00006 0.00000 -0.00094 -0.00094 0.01296 D14 -3.13634 0.00006 0.00000 -0.00028 -0.00028 -3.13662 D15 3.03133 -0.00007 0.00000 -0.00100 -0.00100 3.03033 D16 -0.11890 -0.00007 0.00000 -0.00035 -0.00035 -0.11925 D17 1.06246 -0.00021 0.00000 0.00134 0.00133 1.06379 D18 -0.32667 0.00024 0.00000 0.00441 0.00441 -0.32226 D19 2.97708 -0.00027 0.00000 0.00090 0.00090 2.97798 D20 -1.95151 -0.00011 0.00000 0.00144 0.00144 -1.95007 D21 2.94256 0.00033 0.00000 0.00451 0.00451 2.94707 D22 -0.03689 -0.00018 0.00000 0.00100 0.00100 -0.03588 D23 0.03716 0.00000 0.00000 0.00003 0.00003 0.03720 D24 -3.10656 0.00000 0.00000 0.00028 0.00028 -3.10628 D25 -3.13583 -0.00001 0.00000 -0.00038 -0.00038 -3.13621 D26 0.00363 -0.00001 0.00000 -0.00013 -0.00013 0.00350 D27 -0.03449 -0.00002 0.00000 0.00026 0.00026 -0.03423 D28 3.12230 -0.00001 0.00000 0.00050 0.00050 3.12280 D29 3.11598 -0.00002 0.00000 -0.00041 -0.00041 3.11557 D30 -0.01042 -0.00001 0.00000 -0.00017 -0.00017 -0.01059 D31 0.00936 -0.00001 0.00000 0.00021 0.00021 0.00957 D32 -3.13012 -0.00001 0.00000 -0.00004 -0.00004 -3.13016 D33 3.13591 -0.00002 0.00000 -0.00003 -0.00003 3.13587 D34 -0.00357 -0.00002 0.00000 -0.00028 -0.00028 -0.00385 D35 -1.38151 -0.00007 0.00000 0.00578 0.00578 -1.37574 D36 -1.04365 0.00018 0.00000 0.00406 0.00407 -1.03959 D37 -1.31810 0.00074 0.00000 -0.00505 -0.00505 -1.32315 D38 2.82666 0.00072 0.00000 -0.00341 -0.00341 2.82325 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.015372 0.001800 NO RMS Displacement 0.003733 0.001200 NO Predicted change in Energy=-6.127061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605231 -0.632640 0.588909 2 6 0 -0.891441 0.794960 0.481984 3 1 0 -1.375099 -2.607932 0.134230 4 6 0 -1.588428 -1.543681 0.081772 5 6 0 -2.151459 1.205422 -0.085523 6 6 0 -3.074384 0.293202 -0.504619 7 6 0 -2.781798 -1.103557 -0.423054 8 1 0 -2.350807 2.270840 -0.164077 9 1 0 -4.026084 0.618724 -0.913940 10 1 0 -3.520005 -1.821767 -0.769706 11 16 0 2.225094 -0.291984 -0.536750 12 8 0 3.381437 -0.146996 0.380198 13 8 0 1.518536 0.984771 -0.912473 14 6 0 0.067290 1.742261 0.771415 15 1 0 0.956761 1.539165 1.351244 16 1 0 -0.113498 2.787787 0.541809 17 6 0 0.637870 -1.105144 1.024754 18 1 0 1.225207 -0.546279 1.744775 19 1 0 0.810129 -2.178150 1.046122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459928 0.000000 3 H 2.168227 3.454639 0.000000 4 C 1.433130 2.472893 1.086688 0.000000 5 C 2.494825 1.441593 3.897780 2.811149 0.000000 6 C 2.854768 2.447526 3.422320 2.434349 1.363663 7 C 2.446074 2.827881 2.133661 1.368463 2.417155 8 H 3.470478 2.173791 4.984316 3.897722 1.086751 9 H 3.940394 3.435935 4.305541 3.407287 2.131832 10 H 3.428668 3.914503 2.456782 2.129163 3.391887 11 S 3.064946 3.454281 4.333038 4.061067 4.647585 12 O 4.021559 4.376657 5.361095 5.171010 5.714794 13 O 3.062769 2.790794 4.730352 4.127326 3.768475 14 C 2.475024 1.378519 4.627166 3.743584 2.438317 15 H 2.781674 2.173777 4.910917 4.194459 3.440453 16 H 3.455914 2.140125 5.556216 4.598768 2.655318 17 C 1.399471 2.498757 2.665229 2.457220 3.788375 18 H 2.166562 2.806023 3.688612 3.417153 4.221413 19 H 2.144968 3.471739 2.406550 2.661879 4.636829 6 7 8 9 10 6 C 0.000000 7 C 1.429404 0.000000 8 H 2.133210 3.411654 0.000000 9 H 1.085929 2.180704 2.469481 0.000000 10 H 2.177600 1.086712 4.299214 2.496580 0.000000 11 S 5.331785 5.073514 5.257929 6.328419 5.949846 12 O 6.531026 6.288536 6.245061 7.558604 7.194237 13 O 4.662567 4.805572 4.145586 5.556690 5.769223 14 C 3.687567 4.200326 2.646079 4.567107 5.286401 15 H 4.609423 4.910085 3.711004 5.550407 5.986295 16 H 4.010587 4.815947 2.402303 4.704505 5.879826 17 C 4.251491 3.713526 4.662915 5.336920 4.584927 18 H 4.924529 4.589786 4.936371 6.000171 5.519649 19 H 4.858170 4.026806 5.590135 5.920583 4.708960 11 12 13 14 15 11 S 0.000000 12 O 1.482884 0.000000 13 O 1.506816 2.534224 0.000000 14 C 3.241228 3.834828 2.348485 0.000000 15 H 2.919982 3.108879 2.397365 1.081022 0.000000 16 H 4.014634 4.566579 2.833609 1.085601 1.832948 17 C 2.370402 2.976686 2.982644 2.915039 2.683404 18 H 2.503957 2.582795 3.080767 2.743286 2.139160 19 H 2.839936 3.343751 3.787084 3.999612 3.732698 16 17 18 19 16 H 0.000000 17 C 3.994083 0.000000 18 H 3.788833 1.084309 0.000000 19 H 5.076214 1.086955 1.823022 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 -0.651459 -0.645476 0.554720 2 6 0 -0.913767 0.790162 0.515619 3 1 0 -1.466063 -2.585460 0.031182 4 6 0 -1.661027 -1.516406 0.029254 5 6 0 -2.177252 1.246697 -0.007231 6 6 0 -3.124824 0.369709 -0.446065 7 6 0 -2.856091 -1.034126 -0.431094 8 1 0 -2.358741 2.317814 -0.035466 9 1 0 -4.078472 0.729171 -0.821008 10 1 0 -3.614034 -1.723670 -0.793025 11 16 0 2.161433 -0.305024 -0.613878 12 8 0 3.338385 -0.220169 0.284191 13 8 0 1.470797 0.998921 -0.919232 14 6 0 0.067634 1.707228 0.825708 15 1 0 0.964722 1.463697 1.377555 16 1 0 -0.098695 2.764741 0.645348 17 6 0 0.591344 -1.157952 0.943729 18 1 0 1.203069 -0.641252 1.674853 19 1 0 0.744470 -2.233686 0.915082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1116665 0.6386162 0.5602782 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 679.7294182089 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= 4.60D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 -0.000259 -0.000064 Ang= 0.06 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) = -858.198470201 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000066683 0.000008429 -0.000159527 2 6 0.000002055 -0.000023958 0.000074322 3 1 -0.000011702 -0.000001218 0.000025049 4 6 0.000014159 0.000019156 -0.000006254 5 6 0.000024796 -0.000001152 -0.000047681 6 6 -0.000005916 -0.000011719 0.000014410 7 6 -0.000001028 0.000007578 -0.000015401 8 1 0.000002707 -0.000000949 -0.000005901 9 1 0.000002239 0.000001347 -0.000002937 10 1 -0.000001186 -0.000000796 0.000006577 11 16 -0.000283006 -0.000002289 0.000231708 12 8 0.000010270 -0.000012416 -0.000099139 13 8 0.000145351 0.000026602 -0.000054607 14 6 0.000023617 0.000048972 0.000153241 15 1 -0.000002157 0.000027831 -0.000066810 16 1 -0.000073671 -0.000020709 -0.000035715 17 6 0.000066929 -0.000062383 0.000002819 18 1 0.000021340 0.000008190 -0.000033718 19 1 -0.000001481 -0.000010516 0.000019565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283006 RMS 0.000067427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000518586 RMS 0.000099971 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01444 0.01203 0.01352 0.01546 0.01569 Eigenvalues --- 0.01802 0.01906 0.02030 0.02184 0.02220 Eigenvalues --- 0.02629 0.02704 0.02850 0.03220 0.03783 Eigenvalues --- 0.05094 0.08195 0.10740 0.11035 0.11375 Eigenvalues --- 0.11702 0.12291 0.12443 0.12714 0.14235 Eigenvalues --- 0.17074 0.18429 0.18621 0.19653 0.21154 Eigenvalues --- 0.23397 0.28044 0.31310 0.32244 0.35046 Eigenvalues --- 0.35330 0.35477 0.35621 0.35758 0.36228 Eigenvalues --- 0.36318 0.37163 0.37351 0.45744 0.52517 Eigenvalues --- 0.54159 0.54866 0.57751 0.66834 0.75960 Eigenvalues --- 0.89972 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D11 D21 1 -0.66996 0.36235 -0.29038 0.27659 -0.24434 R16 D37 A21 D35 D38 1 -0.19004 -0.12162 -0.12049 0.11322 -0.10817 RFO step: Lambda0=2.355988442D-08 Lambda=-2.25456587D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114676 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75886 0.00006 0.00000 -0.00036 -0.00036 2.75851 R2 2.70822 -0.00001 0.00000 -0.00045 -0.00045 2.70778 R3 2.64462 0.00010 0.00000 0.00055 0.00055 2.64517 R4 2.72422 -0.00001 0.00000 -0.00003 -0.00003 2.72418 R5 2.60502 -0.00005 0.00000 0.00018 0.00018 2.60520 R6 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R7 2.58602 0.00001 0.00000 0.00018 0.00018 2.58620 R8 2.57695 0.00000 0.00000 0.00007 0.00007 2.57702 R9 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R10 2.70118 -0.00001 0.00000 -0.00024 -0.00024 2.70095 R11 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R12 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R13 2.80224 -0.00005 0.00000 0.00010 0.00010 2.80234 R14 2.84747 -0.00008 0.00000 0.00015 0.00015 2.84762 R15 4.43799 -0.00016 0.00000 0.00257 0.00256 4.44056 R16 4.53036 0.00004 0.00000 0.00079 0.00079 4.53115 R17 2.04284 -0.00008 0.00000 -0.00011 -0.00011 2.04273 R18 2.05149 0.00000 0.00000 0.00002 0.00002 2.05150 R19 2.04905 -0.00001 0.00000 0.00004 0.00004 2.04908 R20 2.05405 0.00001 0.00000 0.00005 0.00005 2.05410 A1 2.05016 -0.00003 0.00000 0.00016 0.00016 2.05032 A2 2.12598 0.00006 0.00000 -0.00027 -0.00027 2.12571 A3 2.10014 -0.00003 0.00000 0.00009 0.00009 2.10023 A4 2.06986 0.00002 0.00000 -0.00007 -0.00007 2.06980 A5 2.11794 -0.00008 0.00000 0.00041 0.00041 2.11835 A6 2.08848 0.00005 0.00000 -0.00038 -0.00038 2.08810 A7 2.06101 -0.00001 0.00000 0.00006 0.00006 2.06107 A8 2.12276 0.00002 0.00000 0.00002 0.00002 2.12277 A9 2.09900 -0.00001 0.00000 -0.00008 -0.00008 2.09891 A10 2.12007 -0.00001 0.00000 0.00002 0.00002 2.12010 A11 2.05774 0.00000 0.00000 0.00001 0.00001 2.05775 A12 2.10535 0.00000 0.00000 -0.00004 -0.00004 2.10531 A13 2.09163 0.00000 0.00000 -0.00005 -0.00005 2.09157 A14 2.10419 0.00000 0.00000 -0.00002 -0.00002 2.10417 A15 2.08727 0.00000 0.00000 0.00007 0.00007 2.08734 A16 2.11043 0.00001 0.00000 -0.00006 -0.00006 2.11037 A17 2.09152 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.08123 0.00000 0.00000 0.00008 0.00008 2.08131 A19 2.02305 0.00005 0.00000 -0.00005 -0.00005 2.02300 A20 1.96522 -0.00037 0.00000 -0.00156 -0.00156 1.96366 A21 1.64123 -0.00023 0.00000 -0.00117 -0.00117 1.64006 A22 1.62841 -0.00052 0.00000 -0.00165 -0.00165 1.62676 A23 2.16007 0.00006 0.00000 0.00070 0.00070 2.16077 A24 2.09624 0.00006 0.00000 -0.00071 -0.00071 2.09552 A25 1.83578 0.00029 0.00000 0.00113 0.00113 1.83691 A26 2.01685 -0.00009 0.00000 0.00026 0.00026 2.01710 A27 2.11056 0.00002 0.00000 -0.00048 -0.00048 2.11008 A28 2.07167 0.00000 0.00000 -0.00033 -0.00033 2.07134 A29 1.99314 -0.00001 0.00000 -0.00039 -0.00039 1.99275 D1 0.03150 -0.00006 0.00000 -0.00046 -0.00046 0.03105 D2 -2.98368 -0.00001 0.00000 -0.00011 -0.00011 -2.98378 D3 3.04741 -0.00006 0.00000 -0.00067 -0.00067 3.04674 D4 0.03222 -0.00001 0.00000 -0.00031 -0.00031 0.03191 D5 3.11612 0.00003 0.00000 0.00052 0.00052 3.11664 D6 -0.05662 0.00003 0.00000 0.00038 0.00038 -0.05624 D7 0.09827 0.00002 0.00000 0.00075 0.00075 0.09902 D8 -3.07447 0.00002 0.00000 0.00061 0.00061 -3.07386 D9 0.55369 -0.00004 0.00000 0.00190 0.00190 0.55559 D10 -3.09795 -0.00002 0.00000 -0.00084 -0.00084 -3.09879 D11 -2.71713 -0.00004 0.00000 0.00169 0.00169 -2.71544 D12 -0.08559 -0.00002 0.00000 -0.00105 -0.00105 -0.08664 D13 0.01296 0.00005 0.00000 0.00021 0.00021 0.01317 D14 -3.13662 0.00004 0.00000 0.00041 0.00041 -3.13621 D15 3.03033 -0.00001 0.00000 -0.00008 -0.00008 3.03025 D16 -0.11925 -0.00002 0.00000 0.00012 0.00012 -0.11913 D17 1.06379 -0.00017 0.00000 -0.00035 -0.00035 1.06344 D18 -0.32226 0.00005 0.00000 0.00170 0.00171 -0.32055 D19 2.97798 -0.00014 0.00000 -0.00025 -0.00025 2.97772 D20 -1.95007 -0.00012 0.00000 -0.00002 -0.00002 -1.95009 D21 2.94707 0.00010 0.00000 0.00204 0.00204 2.94911 D22 -0.03588 -0.00008 0.00000 0.00008 0.00008 -0.03580 D23 0.03720 0.00001 0.00000 -0.00004 -0.00004 0.03716 D24 -3.10628 0.00000 0.00000 0.00008 0.00008 -3.10620 D25 -3.13621 0.00001 0.00000 -0.00018 -0.00018 -3.13639 D26 0.00350 0.00000 0.00000 -0.00007 -0.00007 0.00343 D27 -0.03423 -0.00001 0.00000 0.00014 0.00014 -0.03409 D28 3.12280 -0.00001 0.00000 0.00028 0.00028 3.12308 D29 3.11557 0.00000 0.00000 -0.00006 -0.00006 3.11551 D30 -0.01059 0.00000 0.00000 0.00008 0.00008 -0.01051 D31 0.00957 -0.00001 0.00000 -0.00023 -0.00023 0.00933 D32 -3.13016 -0.00001 0.00000 -0.00035 -0.00035 -3.13050 D33 3.13587 -0.00001 0.00000 -0.00037 -0.00037 3.13550 D34 -0.00385 -0.00001 0.00000 -0.00049 -0.00049 -0.00434 D35 -1.37574 -0.00015 0.00000 -0.00083 -0.00083 -1.37656 D36 -1.03959 -0.00006 0.00000 -0.00081 -0.00081 -1.04040 D37 -1.32315 0.00020 0.00000 -0.00051 -0.00051 -1.32366 D38 2.82325 0.00025 0.00000 0.00056 0.00056 2.82381 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.004475 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.115545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604895 -0.632411 0.588730 2 6 0 -0.891272 0.795013 0.482484 3 1 0 -1.374426 -2.607636 0.134004 4 6 0 -1.587783 -1.543390 0.081546 5 6 0 -2.151225 1.205466 -0.085127 6 6 0 -3.073991 0.293244 -0.504693 7 6 0 -2.781281 -1.103373 -0.423328 8 1 0 -2.350640 2.270879 -0.163571 9 1 0 -4.025541 0.618804 -0.914328 10 1 0 -3.519380 -1.821677 -0.770007 11 16 0 2.222725 -0.293720 -0.535281 12 8 0 3.380112 -0.147622 0.380255 13 8 0 1.517159 0.982924 -0.913546 14 6 0 0.067052 1.742794 0.772142 15 1 0 0.957610 1.540349 1.350421 16 1 0 -0.114919 2.788092 0.542393 17 6 0 0.638816 -1.104682 1.024021 18 1 0 1.225086 -0.546309 1.745322 19 1 0 0.810882 -2.177741 1.045631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459739 0.000000 3 H 2.168056 3.454402 0.000000 4 C 1.432894 2.472651 1.086689 0.000000 5 C 2.494597 1.441574 3.897586 2.810952 0.000000 6 C 2.854618 2.447561 3.422216 2.434279 1.363701 7 C 2.445961 2.827809 2.133698 1.368558 2.417041 8 H 3.470256 2.173781 4.984120 3.897522 1.086749 9 H 3.940247 3.435954 4.305500 3.407273 2.131855 10 H 3.428519 3.914428 2.456785 2.129237 3.391828 11 S 3.061625 3.452270 4.329162 4.057354 4.645605 12 O 4.019797 4.375355 5.358913 5.168886 5.713416 13 O 3.060924 2.790117 4.727657 4.124698 3.767339 14 C 2.475228 1.378613 4.627236 3.743582 2.438111 15 H 2.782532 2.174213 4.911603 4.195058 3.440610 16 H 3.455730 2.139785 5.555810 4.598200 2.654248 17 C 1.399763 2.498654 2.665360 2.457329 3.788314 18 H 2.166552 2.805864 3.688208 3.416805 4.221225 19 H 2.145047 3.471559 2.406542 2.661852 4.636677 6 7 8 9 10 6 C 0.000000 7 C 1.429279 0.000000 8 H 2.133223 3.411525 0.000000 9 H 1.085927 2.180633 2.469469 0.000000 10 H 2.177534 1.086709 4.299154 2.496593 0.000000 11 S 5.329227 5.070321 5.256520 6.325916 5.946555 12 O 6.529391 6.286651 6.243910 7.556921 7.192257 13 O 4.660630 4.803076 4.145016 5.554648 5.766551 14 C 3.687499 4.200335 2.645688 4.566930 5.286413 15 H 4.609829 4.910678 3.710844 5.550687 5.986891 16 H 4.009584 4.815144 2.400905 4.703277 5.879006 17 C 4.251600 3.713743 4.662792 5.337024 4.585107 18 H 4.924376 4.589591 4.936217 6.000026 5.519366 19 H 4.858138 4.026877 5.589955 5.920565 4.708980 11 12 13 14 15 11 S 0.000000 12 O 1.482935 0.000000 13 O 1.506894 2.534295 0.000000 14 C 3.240937 3.834530 2.349842 0.000000 15 H 2.918939 3.107891 2.397783 1.080964 0.000000 16 H 4.015412 4.567269 2.835854 1.085609 1.833054 17 C 2.365978 2.974073 2.980563 2.915215 2.684094 18 H 2.502047 2.581957 3.081143 2.743741 2.140475 19 H 2.835863 3.341415 3.785103 3.999834 3.733446 16 17 18 19 16 H 0.000000 17 C 3.994218 0.000000 18 H 3.789575 1.084329 0.000000 19 H 5.076401 1.086981 1.822828 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 -0.650273 -0.644761 0.554955 2 6 0 -0.913374 0.790533 0.515595 3 1 0 -1.463798 -2.585398 0.032874 4 6 0 -1.659259 -1.516435 0.030250 5 6 0 -2.177105 1.246149 -0.007411 6 6 0 -3.124235 0.368458 -0.445915 7 6 0 -2.854761 -1.035100 -0.430229 8 1 0 -2.359136 2.317156 -0.036236 9 1 0 -4.077976 0.727293 -0.821220 10 1 0 -3.612372 -1.725320 -0.791559 11 16 0 2.159521 -0.305870 -0.612847 12 8 0 3.337658 -0.218727 0.283531 13 8 0 1.469187 0.997544 -0.921521 14 6 0 0.067295 1.708719 0.825102 15 1 0 0.965672 1.466661 1.375383 16 1 0 -0.100724 2.765833 0.643920 17 6 0 0.593440 -1.156177 0.943501 18 1 0 1.204041 -0.639234 1.675419 19 1 0 0.746842 -2.231922 0.915806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1120000 0.6391416 0.5606941 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 679.8727095572 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= 4.60D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000442 -0.000100 -0.000132 Ang= 0.05 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) = -858.198471615 A.U. after 10 cycles NFock= 10 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 0.000075703 0.000016107 -0.000090288 2 6 -0.000025437 0.000014492 0.000063385 3 1 -0.000005578 -0.000000142 0.000013094 4 6 -0.000017032 -0.000018869 -0.000009434 5 6 0.000011344 0.000004559 -0.000017677 6 6 -0.000008301 0.000006203 0.000003420 7 6 0.000001490 -0.000005766 -0.000003397 8 1 -0.000000073 -0.000000555 -0.000002534 9 1 -0.000000255 0.000000245 0.000001496 10 1 -0.000000089 -0.000000739 0.000001622 11 16 -0.000127682 -0.000026697 0.000043128 12 8 -0.000024497 -0.000009283 -0.000048846 13 8 0.000077152 0.000038115 0.000053327 14 6 0.000015789 0.000019189 -0.000042358 15 1 -0.000007184 0.000004472 0.000002262 16 1 -0.000033929 -0.000008642 -0.000005540 17 6 0.000065765 -0.000033734 0.000023733 18 1 -0.000000026 0.000005135 0.000005152 19 1 0.000002842 -0.000004089 0.000009455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127682 RMS 0.000033174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000251524 RMS 0.000053371 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01370 0.01034 0.01372 0.01480 0.01621 Eigenvalues --- 0.01860 0.02006 0.02179 0.02183 0.02321 Eigenvalues --- 0.02530 0.02654 0.02852 0.03409 0.03819 Eigenvalues --- 0.05076 0.07823 0.10648 0.11038 0.11375 Eigenvalues --- 0.11702 0.12288 0.12443 0.12715 0.14232 Eigenvalues --- 0.16857 0.18451 0.18598 0.19667 0.21239 Eigenvalues --- 0.23263 0.27893 0.31308 0.32245 0.35025 Eigenvalues --- 0.35330 0.35463 0.35621 0.35755 0.36222 Eigenvalues --- 0.36315 0.37162 0.37351 0.45797 0.51824 Eigenvalues --- 0.54108 0.54872 0.57203 0.66739 0.75512 Eigenvalues --- 0.85968 Eigenvectors required to have negative eigenvalues: R15 D9 D11 D18 D21 1 -0.64030 0.39536 0.29904 -0.25794 -0.21158 R16 D37 A21 D35 D38 1 -0.19322 -0.14403 -0.13962 0.11985 -0.11921 RFO step: Lambda0=1.136472891D-08 Lambda=-1.10339474D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147932 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75851 0.00004 0.00000 -0.00006 -0.00006 2.75845 R2 2.70778 0.00003 0.00000 -0.00010 -0.00010 2.70768 R3 2.64517 0.00008 0.00000 0.00034 0.00034 2.64550 R4 2.72418 -0.00001 0.00000 -0.00002 -0.00002 2.72416 R5 2.60520 -0.00006 0.00000 0.00002 0.00002 2.60523 R6 2.05354 0.00000 0.00000 -0.00001 -0.00001 2.05354 R7 2.58620 0.00001 0.00000 0.00009 0.00009 2.58629 R8 2.57702 0.00001 0.00000 0.00004 0.00004 2.57706 R9 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R10 2.70095 0.00002 0.00000 -0.00005 -0.00005 2.70089 R11 2.05211 0.00000 0.00000 0.00000 0.00000 2.05210 R12 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R13 2.80234 -0.00005 0.00000 -0.00002 -0.00002 2.80232 R14 2.84762 -0.00004 0.00000 0.00007 0.00007 2.84769 R15 4.44056 -0.00012 0.00000 0.00134 0.00134 4.44190 R16 4.53115 0.00004 0.00000 0.00010 0.00010 4.53125 R17 2.04273 -0.00002 0.00000 0.00003 0.00003 2.04276 R18 2.05150 0.00000 0.00000 -0.00001 -0.00001 2.05150 R19 2.04908 0.00001 0.00000 0.00007 0.00007 2.04916 R20 2.05410 0.00000 0.00000 0.00003 0.00003 2.05413 A1 2.05032 -0.00003 0.00000 0.00005 0.00005 2.05036 A2 2.12571 0.00001 0.00000 -0.00017 -0.00017 2.12554 A3 2.10023 0.00002 0.00000 0.00008 0.00008 2.10031 A4 2.06980 0.00004 0.00000 0.00002 0.00002 2.06982 A5 2.11835 -0.00013 0.00000 0.00003 0.00003 2.11838 A6 2.08810 0.00009 0.00000 -0.00005 -0.00005 2.08806 A7 2.06107 0.00000 0.00000 0.00005 0.00005 2.06112 A8 2.12277 0.00000 0.00000 -0.00003 -0.00003 2.12275 A9 2.09891 0.00000 0.00000 -0.00003 -0.00003 2.09889 A10 2.12010 -0.00002 0.00000 -0.00001 -0.00001 2.12008 A11 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 A12 2.10531 0.00001 0.00000 -0.00001 -0.00001 2.10530 A13 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09155 A14 2.10417 0.00000 0.00000 -0.00001 -0.00001 2.10417 A15 2.08734 0.00000 0.00000 0.00002 0.00002 2.08736 A16 2.11037 0.00001 0.00000 0.00002 0.00002 2.11039 A17 2.09150 -0.00001 0.00000 -0.00003 -0.00003 2.09147 A18 2.08131 -0.00001 0.00000 0.00001 0.00001 2.08132 A19 2.02300 0.00002 0.00000 0.00010 0.00010 2.02310 A20 1.96366 -0.00012 0.00000 0.00055 0.00055 1.96421 A21 1.64006 -0.00005 0.00000 0.00143 0.00143 1.64148 A22 1.62676 -0.00025 0.00000 -0.00029 -0.00029 1.62647 A23 2.16077 -0.00003 0.00000 -0.00001 -0.00001 2.16076 A24 2.09552 0.00008 0.00000 -0.00017 -0.00017 2.09535 A25 1.83691 0.00012 0.00000 0.00036 0.00036 1.83728 A26 2.01710 -0.00004 0.00000 0.00026 0.00026 2.01736 A27 2.11008 -0.00001 0.00000 -0.00046 -0.00046 2.10962 A28 2.07134 0.00001 0.00000 -0.00029 -0.00030 2.07105 A29 1.99275 0.00000 0.00000 -0.00040 -0.00041 1.99234 D1 0.03105 -0.00002 0.00000 -0.00108 -0.00108 0.02997 D2 -2.98378 0.00000 0.00000 -0.00113 -0.00113 -2.98491 D3 3.04674 0.00000 0.00000 -0.00144 -0.00144 3.04531 D4 0.03191 0.00002 0.00000 -0.00149 -0.00149 0.03042 D5 3.11664 0.00002 0.00000 0.00083 0.00083 3.11747 D6 -0.05624 0.00001 0.00000 0.00080 0.00080 -0.05544 D7 0.09902 0.00000 0.00000 0.00121 0.00121 0.10023 D8 -3.07386 -0.00001 0.00000 0.00118 0.00118 -3.07268 D9 0.55559 -0.00001 0.00000 0.00192 0.00192 0.55751 D10 -3.09879 -0.00002 0.00000 -0.00073 -0.00072 -3.09952 D11 -2.71544 0.00001 0.00000 0.00155 0.00154 -2.71389 D12 -0.08664 0.00000 0.00000 -0.00110 -0.00110 -0.08774 D13 0.01317 0.00002 0.00000 0.00062 0.00062 0.01379 D14 -3.13621 0.00002 0.00000 0.00067 0.00067 -3.13554 D15 3.03025 -0.00002 0.00000 0.00068 0.00068 3.03093 D16 -0.11913 -0.00002 0.00000 0.00073 0.00073 -0.11840 D17 1.06344 -0.00005 0.00000 -0.00007 -0.00007 1.06337 D18 -0.32055 0.00002 0.00000 0.00081 0.00081 -0.31974 D19 2.97772 -0.00004 0.00000 0.00013 0.00013 2.97786 D20 -1.95009 -0.00003 0.00000 -0.00013 -0.00013 -1.95022 D21 2.94911 0.00004 0.00000 0.00075 0.00075 2.94986 D22 -0.03580 -0.00002 0.00000 0.00007 0.00007 -0.03573 D23 0.03716 0.00000 0.00000 -0.00003 -0.00003 0.03712 D24 -3.10620 0.00000 0.00000 0.00004 0.00004 -3.10616 D25 -3.13639 0.00000 0.00000 -0.00006 -0.00006 -3.13646 D26 0.00343 0.00000 0.00000 0.00001 0.00001 0.00345 D27 -0.03409 -0.00001 0.00000 0.00017 0.00017 -0.03392 D28 3.12308 -0.00001 0.00000 0.00024 0.00024 3.12332 D29 3.11551 0.00000 0.00000 0.00011 0.00011 3.11561 D30 -0.01051 0.00000 0.00000 0.00018 0.00018 -0.01033 D31 0.00933 0.00000 0.00000 -0.00048 -0.00048 0.00886 D32 -3.13050 0.00000 0.00000 -0.00055 -0.00055 -3.13106 D33 3.13550 0.00000 0.00000 -0.00055 -0.00055 3.13495 D34 -0.00434 0.00000 0.00000 -0.00063 -0.00063 -0.00496 D35 -1.37656 -0.00006 0.00000 -0.00293 -0.00293 -1.37950 D36 -1.04040 0.00000 0.00000 -0.00204 -0.00204 -1.04244 D37 -1.32366 0.00019 0.00000 0.00277 0.00277 -1.32090 D38 2.82381 0.00017 0.00000 0.00296 0.00296 2.82678 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008731 0.001800 NO RMS Displacement 0.001479 0.001200 NO Predicted change in Energy=-5.459939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604661 -0.631965 0.588751 2 6 0 -0.891512 0.795348 0.482737 3 1 0 -1.374060 -2.607441 0.134972 4 6 0 -1.587416 -1.543224 0.081964 5 6 0 -2.151253 1.205509 -0.085527 6 6 0 -3.073727 0.293049 -0.505277 7 6 0 -2.780934 -1.103483 -0.423235 8 1 0 -2.350763 2.270873 -0.164382 9 1 0 -4.025045 0.618391 -0.915619 10 1 0 -3.518975 -1.822010 -0.769573 11 16 0 2.221012 -0.294755 -0.535976 12 8 0 3.379975 -0.152242 0.378112 13 8 0 1.517840 0.983857 -0.912196 14 6 0 0.066232 1.743452 0.773312 15 1 0 0.956854 1.541025 1.351532 16 1 0 -0.116233 2.788711 0.543789 17 6 0 0.639757 -1.103726 1.023144 18 1 0 1.225216 -0.545569 1.745328 19 1 0 0.811781 -2.176798 1.045215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459707 0.000000 3 H 2.168039 3.454383 0.000000 4 C 1.432841 2.472614 1.086686 0.000000 5 C 2.494576 1.441562 3.897594 2.810961 0.000000 6 C 2.854616 2.447557 3.422225 2.434311 1.363720 7 C 2.445937 2.827765 2.133724 1.368606 2.417021 8 H 3.470238 2.173787 4.984126 3.897528 1.086749 9 H 3.940247 3.435948 4.305514 3.407314 2.131867 10 H 3.428481 3.914384 2.456780 2.129263 3.391822 11 S 3.059926 3.451653 4.327034 4.055200 4.644394 12 O 4.018933 4.376583 5.356114 5.166963 5.714274 13 O 3.060839 2.790404 4.728326 4.125180 3.767593 14 C 2.475231 1.378626 4.627330 3.743628 2.438078 15 H 2.782454 2.174236 4.911512 4.194962 3.440645 16 H 3.455663 2.139692 5.555872 4.598187 2.654029 17 C 1.399940 2.498661 2.665608 2.457494 3.788332 18 H 2.166467 2.805839 3.687925 3.416576 4.221237 19 H 2.145035 3.471490 2.406635 2.661844 4.636610 6 7 8 9 10 6 C 0.000000 7 C 1.429251 0.000000 8 H 2.133231 3.411500 0.000000 9 H 1.085926 2.180620 2.469469 0.000000 10 H 2.177515 1.086709 4.299147 2.496596 0.000000 11 S 5.327355 5.068157 5.255631 6.323859 5.944285 12 O 6.529083 6.285206 6.245570 7.556582 7.190328 13 O 4.661039 4.803699 4.145085 5.554921 5.767386 14 C 3.687519 4.200371 2.645620 4.566924 5.286466 15 H 4.609856 4.910629 3.710931 5.550725 5.986831 16 H 4.009444 4.815074 2.400580 4.703081 5.878973 17 C 4.251707 3.713912 4.662762 5.337122 4.585283 18 H 4.924369 4.589462 4.936290 6.000056 5.519183 19 H 4.858121 4.026903 5.589865 5.920544 4.709011 11 12 13 14 15 11 S 0.000000 12 O 1.482923 0.000000 13 O 1.506931 2.534396 0.000000 14 C 3.242160 3.838064 2.350551 0.000000 15 H 2.920765 3.112268 2.397834 1.080983 0.000000 16 H 4.017010 4.571665 2.836827 1.085606 1.833217 17 C 2.363399 2.971562 2.979022 2.915093 2.683859 18 H 2.501772 2.582048 3.080131 2.743661 2.140320 19 H 2.833405 3.337585 3.784141 3.999767 3.733241 16 17 18 19 16 H 0.000000 17 C 3.994041 0.000000 18 H 3.789538 1.084366 0.000000 19 H 5.076310 1.086998 1.822634 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 -0.649562 -0.644022 0.555460 2 6 0 -0.913907 0.790993 0.515465 3 1 0 -1.461817 -2.585694 0.035322 4 6 0 -1.657867 -1.516845 0.031500 5 6 0 -2.177616 1.245355 -0.008650 6 6 0 -3.123925 0.366663 -0.446978 7 6 0 -2.853596 -1.036685 -0.429762 8 1 0 -2.360326 2.316217 -0.038532 9 1 0 -4.077593 0.724572 -0.823347 10 1 0 -3.610721 -1.727762 -0.790468 11 16 0 2.158225 -0.305705 -0.612882 12 8 0 3.337673 -0.220951 0.281981 13 8 0 1.469698 0.998996 -0.920333 14 6 0 0.065668 1.710183 0.825520 15 1 0 0.964162 1.468950 1.376008 16 1 0 -0.103389 2.767060 0.643936 17 6 0 0.595070 -1.154003 0.943585 18 1 0 1.204491 -0.636545 1.676179 19 1 0 0.749025 -2.229714 0.916996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1115035 0.6393786 0.5608213 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 679.9192004383 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= 4.60D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000011 -0.000146 Ang= 0.03 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) = -858.198472298 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000023981 0.000020629 -0.000095313 2 6 -0.000020806 -0.000010507 0.000061378 3 1 0.000001659 0.000000104 0.000000545 4 6 0.000001013 0.000004774 -0.000002565 5 6 0.000005780 0.000001490 -0.000003728 6 6 0.000000598 -0.000003516 -0.000005261 7 6 -0.000006455 0.000001321 0.000005525 8 1 -0.000001252 -0.000000102 0.000003697 9 1 -0.000004607 -0.000001272 0.000010030 10 1 0.000001431 0.000000643 -0.000004449 11 16 -0.000056521 -0.000032355 0.000051070 12 8 0.000011447 -0.000002557 -0.000033442 13 8 0.000000668 0.000041529 0.000058768 14 6 0.000060736 -0.000003756 -0.000086465 15 1 -0.000035882 0.000022377 0.000009958 16 1 -0.000011341 -0.000002573 -0.000000760 17 6 -0.000004654 -0.000047579 0.000068234 18 1 0.000024858 0.000014416 -0.000032119 19 1 0.000009346 -0.000003066 -0.000005103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095313 RMS 0.000029665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000113659 RMS 0.000025478 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01509 0.00815 0.01313 0.01394 0.01549 Eigenvalues --- 0.01845 0.01999 0.02167 0.02177 0.02271 Eigenvalues --- 0.02492 0.02649 0.02854 0.03208 0.03839 Eigenvalues --- 0.05065 0.07698 0.10609 0.11043 0.11376 Eigenvalues --- 0.11703 0.12287 0.12443 0.12715 0.14293 Eigenvalues --- 0.16774 0.18468 0.18591 0.19685 0.21321 Eigenvalues --- 0.23232 0.27910 0.31304 0.32246 0.35013 Eigenvalues --- 0.35330 0.35457 0.35620 0.35754 0.36218 Eigenvalues --- 0.36314 0.37163 0.37352 0.45815 0.51317 Eigenvalues --- 0.54090 0.54867 0.56981 0.66656 0.75224 Eigenvalues --- 0.84360 Eigenvectors required to have negative eigenvalues: R15 D9 D11 D18 D21 1 -0.66198 0.39477 0.29933 -0.26946 -0.22050 R16 D3 D8 D19 A21 1 -0.21453 -0.12522 0.10186 -0.09739 -0.09647 RFO step: Lambda0=9.393885959D-08 Lambda=-6.54405859D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148969 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75845 0.00002 0.00000 0.00008 0.00008 2.75853 R2 2.70768 0.00000 0.00000 0.00009 0.00009 2.70777 R3 2.64550 0.00005 0.00000 -0.00016 -0.00016 2.64534 R4 2.72416 0.00000 0.00000 0.00009 0.00009 2.72425 R5 2.60523 -0.00001 0.00000 -0.00009 -0.00009 2.60514 R6 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R7 2.58629 0.00000 0.00000 -0.00006 -0.00006 2.58623 R8 2.57706 0.00000 0.00000 -0.00005 -0.00005 2.57701 R9 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R10 2.70089 0.00000 0.00000 0.00006 0.00006 2.70095 R11 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R12 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R13 2.80232 -0.00001 0.00000 -0.00009 -0.00009 2.80223 R14 2.84769 0.00001 0.00000 -0.00009 -0.00009 2.84759 R15 4.44190 -0.00009 0.00000 0.00078 0.00078 4.44268 R16 4.53125 0.00000 0.00000 -0.00057 -0.00057 4.53068 R17 2.04276 -0.00003 0.00000 -0.00009 -0.00009 2.04267 R18 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R19 2.04916 0.00000 0.00000 0.00000 0.00000 2.04915 R20 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 A1 2.05036 -0.00001 0.00000 -0.00001 -0.00001 2.05036 A2 2.12554 0.00003 0.00000 0.00013 0.00013 2.12567 A3 2.10031 -0.00001 0.00000 -0.00010 -0.00010 2.10021 A4 2.06982 0.00001 0.00000 -0.00007 -0.00007 2.06975 A5 2.11838 -0.00002 0.00000 0.00025 0.00025 2.11863 A6 2.08806 0.00001 0.00000 -0.00015 -0.00015 2.08790 A7 2.06112 0.00000 0.00000 -0.00004 -0.00004 2.06108 A8 2.12275 0.00001 0.00000 0.00004 0.00004 2.12279 A9 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A10 2.12008 0.00000 0.00000 0.00006 0.00006 2.12014 A11 2.05778 0.00000 0.00000 -0.00005 -0.00005 2.05773 A12 2.10530 0.00000 0.00000 -0.00001 -0.00001 2.10529 A13 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A14 2.10417 0.00000 0.00000 0.00001 0.00001 2.10418 A15 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08736 A16 2.11039 0.00000 0.00000 -0.00001 -0.00001 2.11038 A17 2.09147 0.00000 0.00000 0.00001 0.00001 2.09148 A18 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A19 2.02310 0.00001 0.00000 0.00022 0.00022 2.02332 A20 1.96421 -0.00005 0.00000 0.00162 0.00162 1.96583 A21 1.64148 -0.00002 0.00000 0.00257 0.00257 1.64405 A22 1.62647 -0.00011 0.00000 0.00058 0.00058 1.62705 A23 2.16076 0.00001 0.00000 0.00007 0.00007 2.16083 A24 2.09535 0.00002 0.00000 -0.00016 -0.00016 2.09520 A25 1.83728 0.00008 0.00000 -0.00009 -0.00009 1.83719 A26 2.01736 -0.00003 0.00000 0.00011 0.00011 2.01747 A27 2.10962 0.00001 0.00000 0.00023 0.00023 2.10985 A28 2.07105 0.00001 0.00000 0.00027 0.00027 2.07132 A29 1.99234 0.00000 0.00000 0.00014 0.00014 1.99248 D1 0.02997 -0.00001 0.00000 -0.00040 -0.00040 0.02958 D2 -2.98491 0.00000 0.00000 -0.00059 -0.00059 -2.98550 D3 3.04531 -0.00001 0.00000 -0.00017 -0.00017 3.04513 D4 0.03042 0.00000 0.00000 -0.00036 -0.00036 0.03006 D5 3.11747 0.00000 0.00000 0.00016 0.00016 3.11763 D6 -0.05544 0.00001 0.00000 0.00028 0.00028 -0.05516 D7 0.10023 0.00000 0.00000 -0.00008 -0.00008 0.10015 D8 -3.07268 0.00000 0.00000 0.00004 0.00004 -3.07264 D9 0.55751 -0.00004 0.00000 -0.00168 -0.00168 0.55584 D10 -3.09952 0.00001 0.00000 -0.00024 -0.00024 -3.09975 D11 -2.71389 -0.00004 0.00000 -0.00144 -0.00144 -2.71533 D12 -0.08774 0.00001 0.00000 0.00000 0.00000 -0.08773 D13 0.01379 0.00001 0.00000 0.00031 0.00031 0.01410 D14 -3.13554 0.00000 0.00000 0.00013 0.00013 -3.13541 D15 3.03093 0.00000 0.00000 0.00053 0.00053 3.03146 D16 -0.11840 -0.00001 0.00000 0.00034 0.00034 -0.11805 D17 1.06337 -0.00006 0.00000 -0.00042 -0.00042 1.06296 D18 -0.31974 -0.00003 0.00000 -0.00003 -0.00003 -0.31977 D19 2.97786 -0.00003 0.00000 -0.00019 -0.00019 2.97767 D20 -1.95022 -0.00004 0.00000 -0.00061 -0.00061 -1.95083 D21 2.94986 -0.00002 0.00000 -0.00023 -0.00023 2.94962 D22 -0.03573 -0.00002 0.00000 -0.00039 -0.00039 -0.03612 D23 0.03712 0.00000 0.00000 -0.00007 -0.00007 0.03706 D24 -3.10616 0.00000 0.00000 -0.00014 -0.00014 -3.10630 D25 -3.13646 0.00000 0.00000 0.00006 0.00006 -3.13640 D26 0.00345 0.00000 0.00000 -0.00002 -0.00002 0.00343 D27 -0.03392 -0.00001 0.00000 -0.00010 -0.00010 -0.03402 D28 3.12332 -0.00001 0.00000 -0.00018 -0.00018 3.12314 D29 3.11561 0.00000 0.00000 0.00010 0.00010 3.11571 D30 -0.01033 0.00000 0.00000 0.00001 0.00001 -0.01031 D31 0.00886 0.00000 0.00000 -0.00003 -0.00003 0.00882 D32 -3.13106 0.00000 0.00000 0.00004 0.00004 -3.13102 D33 3.13495 0.00000 0.00000 0.00005 0.00005 3.13500 D34 -0.00496 0.00001 0.00000 0.00013 0.00013 -0.00484 D35 -1.37950 -0.00005 0.00000 -0.00365 -0.00365 -1.38315 D36 -1.04244 -0.00003 0.00000 -0.00255 -0.00255 -1.04499 D37 -1.32090 0.00005 0.00000 0.00335 0.00335 -1.31755 D38 2.82678 0.00005 0.00000 0.00333 0.00333 2.83011 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008309 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-2.802128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604741 -0.631716 0.588935 2 6 0 -0.891822 0.795594 0.482895 3 1 0 -1.373921 -2.607341 0.135361 4 6 0 -1.587412 -1.543159 0.082182 5 6 0 -2.151503 1.205473 -0.085824 6 6 0 -3.073787 0.292872 -0.505608 7 6 0 -2.780865 -1.103647 -0.423281 8 1 0 -2.351150 2.270802 -0.164810 9 1 0 -4.025089 0.618046 -0.916121 10 1 0 -3.518748 -1.822302 -0.769689 11 16 0 2.221043 -0.295158 -0.537034 12 8 0 3.381827 -0.156639 0.375277 13 8 0 1.519733 0.985350 -0.910067 14 6 0 0.065323 1.744073 0.773995 15 1 0 0.955690 1.542107 1.352682 16 1 0 -0.117550 2.789194 0.544167 17 6 0 0.639541 -1.103418 1.023502 18 1 0 1.225714 -0.544687 1.744659 19 1 0 0.811806 -2.176440 1.045850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459751 0.000000 3 H 2.168054 3.454441 0.000000 4 C 1.432888 2.472687 1.086687 0.000000 5 C 2.494601 1.441610 3.897577 2.810944 0.000000 6 C 2.854658 2.447619 3.422224 2.434300 1.363696 7 C 2.445979 2.827853 2.133698 1.368573 2.417025 8 H 3.470258 2.173799 4.984111 3.897512 1.086749 9 H 3.940289 3.436005 4.305511 3.407299 2.131851 10 H 3.428526 3.914472 2.456763 2.129241 3.391821 11 S 3.060414 3.452525 4.326901 4.055276 4.644852 12 O 4.020457 4.379772 5.355431 5.167367 5.717142 13 O 3.061911 2.791406 4.730072 4.127016 3.769059 14 C 2.475400 1.378578 4.627535 3.743799 2.437970 15 H 2.782762 2.174193 4.911912 4.195284 3.440534 16 H 3.455718 2.139554 5.555913 4.598174 2.653681 17 C 1.399853 2.498714 2.665447 2.457392 3.788339 18 H 2.166527 2.805773 3.688154 3.416790 4.221295 19 H 2.145122 3.471635 2.406671 2.661944 4.636725 6 7 8 9 10 6 C 0.000000 7 C 1.429282 0.000000 8 H 2.133203 3.411506 0.000000 9 H 1.085926 2.180645 2.469442 0.000000 10 H 2.177542 1.086709 4.299147 2.496622 0.000000 11 S 5.327476 5.068104 5.256202 6.323909 5.944031 12 O 6.530924 6.285960 6.249095 7.558456 7.190502 13 O 4.662997 4.805831 4.146267 5.556978 5.769654 14 C 3.687462 4.200448 2.645400 4.566826 5.286545 15 H 4.609828 4.910795 3.710657 5.550632 5.987012 16 H 4.009113 4.814915 2.400072 4.702678 5.878797 17 C 4.251659 3.713806 4.662797 5.337073 4.585161 18 H 4.924522 4.589671 4.936296 6.000220 5.519436 19 H 4.858225 4.026973 5.589987 5.920645 4.709065 11 12 13 14 15 11 S 0.000000 12 O 1.482875 0.000000 13 O 1.506881 2.534491 0.000000 14 C 3.244132 3.843290 2.350964 0.000000 15 H 2.923643 3.118845 2.397531 1.080936 0.000000 16 H 4.018861 4.577346 2.837137 1.085607 1.833240 17 C 2.364256 2.972662 2.979325 2.915508 2.684606 18 H 2.501813 2.583527 3.078154 2.743560 2.140390 19 H 2.833848 3.336806 3.784665 4.000195 3.733958 16 17 18 19 16 H 0.000000 17 C 3.994418 0.000000 18 H 3.789500 1.084365 0.000000 19 H 5.076703 1.086992 1.822710 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 -0.649741 -0.643607 0.555887 2 6 0 -0.914857 0.791294 0.515304 3 1 0 -1.460878 -2.585932 0.036378 4 6 0 -1.657477 -1.517186 0.031963 5 6 0 -2.178546 1.244724 -0.009797 6 6 0 -3.124204 0.365375 -0.448138 7 6 0 -2.853203 -1.037864 -0.430080 8 1 0 -2.361800 2.315479 -0.040228 9 1 0 -4.077892 0.722626 -0.825080 10 1 0 -3.609805 -1.729484 -0.790845 11 16 0 2.158326 -0.305210 -0.613035 12 8 0 3.339202 -0.223638 0.280158 13 8 0 1.471340 1.000851 -0.917907 14 6 0 0.063691 1.711330 0.825875 15 1 0 0.961883 1.471076 1.377195 16 1 0 -0.106137 2.767960 0.643578 17 6 0 0.594844 -1.152922 0.944725 18 1 0 1.204560 -0.634373 1.676299 19 1 0 0.749469 -2.228548 0.918822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107772 0.6391545 0.5605744 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 679.8428635746 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= 4.60D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000070 -0.000094 Ang= 0.01 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) = -858.198472648 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000055044 0.000003655 -0.000048981 2 6 -0.000008013 0.000020158 0.000039552 3 1 0.000000893 0.000000259 0.000000718 4 6 -0.000008187 -0.000006604 -0.000012084 5 6 -0.000002983 -0.000001805 -0.000005465 6 6 0.000002907 0.000006951 -0.000003942 7 6 0.000002884 -0.000007071 0.000006723 8 1 -0.000001382 -0.000000484 0.000003443 9 1 -0.000003094 -0.000000750 0.000006869 10 1 0.000000974 0.000000114 -0.000002122 11 16 -0.000025157 -0.000000977 0.000003760 12 8 -0.000003564 -0.000006173 -0.000000317 13 8 -0.000008628 -0.000001974 0.000015881 14 6 0.000017387 -0.000011384 -0.000057131 15 1 -0.000014284 0.000013092 0.000020118 16 1 0.000000117 0.000001234 0.000009681 17 6 -0.000020360 -0.000023353 0.000048972 18 1 0.000012449 0.000013619 -0.000020598 19 1 0.000002996 0.000001493 -0.000005077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057131 RMS 0.000017667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000096014 RMS 0.000019021 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01522 0.00791 0.01312 0.01397 0.01546 Eigenvalues --- 0.01848 0.02002 0.02162 0.02181 0.02358 Eigenvalues --- 0.02505 0.02656 0.02857 0.03282 0.03895 Eigenvalues --- 0.05090 0.07736 0.10609 0.11047 0.11377 Eigenvalues --- 0.11703 0.12286 0.12443 0.12716 0.14300 Eigenvalues --- 0.16732 0.18480 0.18583 0.19685 0.21321 Eigenvalues --- 0.23321 0.27918 0.31305 0.32246 0.35010 Eigenvalues --- 0.35330 0.35454 0.35620 0.35754 0.36217 Eigenvalues --- 0.36314 0.37163 0.37352 0.45958 0.51007 Eigenvalues --- 0.54080 0.54871 0.56851 0.66684 0.74964 Eigenvalues --- 0.83669 Eigenvectors required to have negative eigenvalues: R15 D9 D11 D18 R16 1 -0.65152 0.40601 0.30748 -0.26127 -0.22338 D21 D3 D8 D19 R3 1 -0.21607 -0.13336 0.10814 -0.10086 0.10025 RFO step: Lambda0=3.446663844D-09 Lambda=-1.13463178D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050550 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75853 0.00001 0.00000 0.00003 0.00003 2.75856 R2 2.70777 0.00001 0.00000 0.00005 0.00005 2.70781 R3 2.64534 0.00001 0.00000 -0.00008 -0.00008 2.64526 R4 2.72425 0.00000 0.00000 0.00002 0.00002 2.72427 R5 2.60514 -0.00003 0.00000 -0.00002 -0.00002 2.60511 R6 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R7 2.58623 0.00000 0.00000 -0.00002 -0.00002 2.58620 R8 2.57701 0.00000 0.00000 -0.00001 -0.00001 2.57700 R9 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R10 2.70095 0.00001 0.00000 0.00003 0.00003 2.70098 R11 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R12 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R13 2.80223 0.00000 0.00000 -0.00001 -0.00001 2.80221 R14 2.84759 -0.00001 0.00000 0.00000 0.00000 2.84759 R15 4.44268 -0.00005 0.00000 -0.00019 -0.00019 4.44249 R16 4.53068 0.00002 0.00000 0.00013 0.00013 4.53081 R17 2.04267 -0.00001 0.00000 0.00000 0.00000 2.04268 R18 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R19 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04915 R20 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05410 A1 2.05036 -0.00001 0.00000 0.00000 0.00000 2.05036 A2 2.12567 0.00001 0.00000 0.00005 0.00005 2.12572 A3 2.10021 0.00000 0.00000 -0.00004 -0.00004 2.10018 A4 2.06975 0.00001 0.00000 -0.00002 -0.00002 2.06973 A5 2.11863 -0.00005 0.00000 0.00001 0.00001 2.11864 A6 2.08790 0.00004 0.00000 0.00000 0.00000 2.08790 A7 2.06108 0.00000 0.00000 -0.00001 -0.00001 2.06107 A8 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A9 2.09889 0.00000 0.00000 0.00001 0.00001 2.09891 A10 2.12014 -0.00001 0.00000 0.00002 0.00002 2.12016 A11 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05772 A12 2.10529 0.00000 0.00000 0.00000 0.00000 2.10528 A13 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A14 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A15 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08735 A16 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A17 2.09148 0.00000 0.00000 0.00000 0.00000 2.09149 A18 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A19 2.02332 0.00002 0.00000 0.00009 0.00009 2.02341 A20 1.96583 -0.00004 0.00000 0.00052 0.00052 1.96635 A21 1.64405 -0.00002 0.00000 0.00080 0.00080 1.64485 A22 1.62705 -0.00010 0.00000 0.00011 0.00011 1.62716 A23 2.16083 -0.00001 0.00000 -0.00001 -0.00001 2.16082 A24 2.09520 0.00003 0.00000 -0.00001 -0.00001 2.09519 A25 1.83719 0.00005 0.00000 0.00001 0.00001 1.83720 A26 2.01747 -0.00002 0.00000 -0.00002 -0.00002 2.01745 A27 2.10985 0.00000 0.00000 0.00007 0.00007 2.10992 A28 2.07132 0.00001 0.00000 0.00011 0.00011 2.07142 A29 1.99248 0.00000 0.00000 0.00010 0.00010 1.99258 D1 0.02958 0.00000 0.00000 -0.00015 -0.00015 0.02943 D2 -2.98550 0.00000 0.00000 -0.00002 -0.00002 -2.98552 D3 3.04513 0.00000 0.00000 -0.00003 -0.00003 3.04511 D4 0.03006 0.00001 0.00000 0.00011 0.00011 0.03016 D5 3.11763 0.00000 0.00000 0.00010 0.00010 3.11773 D6 -0.05516 0.00000 0.00000 0.00010 0.00010 -0.05506 D7 0.10015 0.00000 0.00000 -0.00002 -0.00002 0.10012 D8 -3.07264 -0.00001 0.00000 -0.00003 -0.00003 -3.07267 D9 0.55584 -0.00003 0.00000 -0.00080 -0.00080 0.55504 D10 -3.09975 0.00000 0.00000 -0.00018 -0.00018 -3.09994 D11 -2.71533 -0.00002 0.00000 -0.00067 -0.00067 -2.71600 D12 -0.08773 0.00001 0.00000 -0.00005 -0.00005 -0.08779 D13 0.01410 0.00001 0.00000 0.00014 0.00014 0.01424 D14 -3.13541 0.00000 0.00000 0.00003 0.00003 -3.13539 D15 3.03146 -0.00001 0.00000 0.00001 0.00001 3.03147 D16 -0.11805 -0.00001 0.00000 -0.00010 -0.00010 -0.11816 D17 1.06296 -0.00003 0.00000 -0.00021 -0.00021 1.06275 D18 -0.31977 -0.00001 0.00000 -0.00046 -0.00046 -0.32024 D19 2.97767 -0.00002 0.00000 -0.00013 -0.00013 2.97754 D20 -1.95083 -0.00002 0.00000 -0.00007 -0.00007 -1.95090 D21 2.94962 0.00000 0.00000 -0.00033 -0.00033 2.94930 D22 -0.03612 -0.00001 0.00000 0.00001 0.00001 -0.03611 D23 0.03706 0.00000 0.00000 -0.00003 -0.00003 0.03703 D24 -3.10630 0.00000 0.00000 -0.00004 -0.00004 -3.10634 D25 -3.13640 0.00000 0.00000 -0.00003 -0.00003 -3.13643 D26 0.00343 0.00000 0.00000 -0.00005 -0.00005 0.00338 D27 -0.03402 0.00000 0.00000 -0.00007 -0.00007 -0.03409 D28 3.12314 -0.00001 0.00000 -0.00015 -0.00015 3.12299 D29 3.11571 0.00000 0.00000 0.00005 0.00005 3.11576 D30 -0.01031 0.00000 0.00000 -0.00003 -0.00003 -0.01034 D31 0.00882 0.00000 0.00000 0.00001 0.00001 0.00883 D32 -3.13102 0.00000 0.00000 0.00003 0.00003 -3.13099 D33 3.13500 0.00000 0.00000 0.00009 0.00009 3.13509 D34 -0.00484 0.00000 0.00000 0.00010 0.00010 -0.00473 D35 -1.38315 0.00000 0.00000 -0.00091 -0.00091 -1.38406 D36 -1.04499 0.00001 0.00000 -0.00058 -0.00058 -1.04557 D37 -1.31755 0.00005 0.00000 0.00103 0.00103 -1.31652 D38 2.83011 0.00003 0.00000 0.00100 0.00100 2.83111 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003110 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-5.500762D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604691 -0.631583 0.588992 2 6 0 -0.891910 0.795719 0.483009 3 1 0 -1.373717 -2.607283 0.135413 4 6 0 -1.587282 -1.543120 0.082180 5 6 0 -2.151560 1.205479 -0.085889 6 6 0 -3.073738 0.292809 -0.505731 7 6 0 -2.780715 -1.103701 -0.423377 8 1 0 -2.351306 2.270791 -0.164856 9 1 0 -4.025065 0.617903 -0.916248 10 1 0 -3.518513 -1.822408 -0.769861 11 16 0 2.220665 -0.295458 -0.537435 12 8 0 3.381980 -0.158285 0.374393 13 8 0 1.519970 0.985688 -0.909428 14 6 0 0.065121 1.744277 0.774174 15 1 0 0.955288 1.542469 1.353229 16 1 0 -0.117815 2.789370 0.544271 17 6 0 0.639526 -1.103231 1.023675 18 1 0 1.225950 -0.544209 1.744397 19 1 0 0.811899 -2.176225 1.046161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459767 0.000000 3 H 2.168070 3.454474 0.000000 4 C 1.432914 2.472726 1.086687 0.000000 5 C 2.494607 1.441619 3.897585 2.810952 0.000000 6 C 2.854665 2.447631 3.422232 2.434302 1.363689 7 C 2.445990 2.827883 2.133693 1.368561 2.417033 8 H 3.470263 2.173799 4.984120 3.897521 1.086749 9 H 3.940295 3.436015 4.305515 3.407296 2.131846 10 H 3.428542 3.914501 2.456765 2.129232 3.391825 11 S 3.060140 3.452549 4.326297 4.054756 4.644680 12 O 4.020399 4.380417 5.354565 5.166887 5.717672 13 O 3.061864 2.791439 4.730175 4.127126 3.769171 14 C 2.475409 1.378566 4.627564 3.743830 2.437967 15 H 2.782822 2.174180 4.912005 4.195365 3.440512 16 H 3.455715 2.139537 5.555927 4.598187 2.653663 17 C 1.399813 2.498725 2.665395 2.457354 3.788328 18 H 2.166528 2.805680 3.688276 3.416879 4.221247 19 H 2.145145 3.471679 2.406697 2.661982 4.636760 6 7 8 9 10 6 C 0.000000 7 C 1.429296 0.000000 8 H 2.133194 3.411514 0.000000 9 H 1.085926 2.180654 2.469433 0.000000 10 H 2.177552 1.086709 4.299149 2.496626 0.000000 11 S 5.327079 5.067551 5.256174 6.323518 5.943380 12 O 6.531033 6.285623 6.249941 7.558607 7.189953 13 O 4.663175 4.806004 4.146402 5.557223 5.769851 14 C 3.687458 4.200463 2.645394 4.566822 5.286560 15 H 4.609819 4.910831 3.710606 5.550609 5.987053 16 H 4.009089 4.814912 2.400055 4.702657 5.878790 17 C 4.251627 3.713759 4.662800 5.337041 4.585114 18 H 4.924530 4.589732 4.936217 6.000225 5.519530 19 H 4.858258 4.026999 5.590025 5.920677 4.709096 11 12 13 14 15 11 S 0.000000 12 O 1.482868 0.000000 13 O 1.506880 2.534552 0.000000 14 C 3.244566 3.844622 2.350864 0.000000 15 H 2.924682 3.120820 2.397601 1.080939 0.000000 16 H 4.019296 4.578875 2.837050 1.085606 1.833228 17 C 2.364226 2.972464 2.979203 2.915560 2.684779 18 H 2.501618 2.583469 3.077308 2.743361 2.140210 19 H 2.833670 3.335966 3.784625 4.000248 3.734105 16 17 18 19 16 H 0.000000 17 C 3.994463 0.000000 18 H 3.789295 1.084361 0.000000 19 H 5.076750 1.086984 1.822758 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 -0.649577 -0.643374 0.556098 2 6 0 -0.915083 0.791464 0.515293 3 1 0 -1.460178 -2.586016 0.036872 4 6 0 -1.657042 -1.517320 0.032195 5 6 0 -2.178789 1.244461 -0.010166 6 6 0 -3.124155 0.364795 -0.448478 7 6 0 -2.852803 -1.038386 -0.430121 8 1 0 -2.362331 2.315161 -0.040786 9 1 0 -4.077906 0.721728 -0.825562 10 1 0 -3.609172 -1.730257 -0.790893 11 16 0 2.158070 -0.305094 -0.613150 12 8 0 3.339366 -0.224482 0.279565 13 8 0 1.471519 1.001372 -0.917257 14 6 0 0.063166 1.711809 0.825839 15 1 0 0.961170 1.471962 1.377646 16 1 0 -0.106902 2.768352 0.643262 17 6 0 0.595009 -1.152345 0.945237 18 1 0 1.204826 -0.633249 1.676333 19 1 0 0.749939 -2.227927 0.919679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105023 0.6391897 0.5605838 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 679.8429513057 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= 4.60D-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\TS_opt_xyl_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000006 -0.000046 Ang= 0.01 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) = -858.198472720 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 0.000019022 -0.000000925 -0.000024818 2 6 -0.000003651 0.000007901 0.000013729 3 1 0.000001170 0.000000068 -0.000000802 4 6 -0.000001598 0.000000176 -0.000004293 5 6 -0.000001241 -0.000000170 0.000000178 6 6 0.000001491 0.000000702 -0.000001935 7 6 -0.000000776 -0.000002305 0.000003568 8 1 -0.000000814 -0.000000191 0.000002083 9 1 -0.000001597 -0.000000584 0.000003431 10 1 0.000000505 0.000000040 -0.000001241 11 16 -0.000007008 0.000001044 0.000007628 12 8 0.000002090 -0.000000673 -0.000002043 13 8 -0.000010210 -0.000002855 0.000001971 14 6 0.000014839 -0.000006084 -0.000026333 15 1 -0.000010534 0.000009024 0.000009787 16 1 0.000001773 0.000001604 0.000006612 17 6 -0.000009685 -0.000012036 0.000023972 18 1 0.000005101 0.000005439 -0.000010048 19 1 0.000001122 -0.000000176 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026333 RMS 0.000008175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000035457 RMS 0.000006512 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01530 0.01013 0.01301 0.01403 0.01527 Eigenvalues --- 0.01838 0.01990 0.02135 0.02181 0.02301 Eigenvalues --- 0.02505 0.02655 0.02859 0.03223 0.03885 Eigenvalues --- 0.05104 0.07737 0.10586 0.11051 0.11378 Eigenvalues --- 0.11703 0.12286 0.12443 0.12717 0.14303 Eigenvalues --- 0.16679 0.18493 0.18576 0.19694 0.21352 Eigenvalues --- 0.23387 0.27907 0.31305 0.32247 0.35005 Eigenvalues --- 0.35331 0.35453 0.35620 0.35752 0.36215 Eigenvalues --- 0.36313 0.37163 0.37352 0.45977 0.50653 Eigenvalues --- 0.54071 0.54875 0.56703 0.66666 0.74724 Eigenvalues --- 0.83219 Eigenvectors required to have negative eigenvalues: R15 D9 D11 D18 R16 1 -0.65700 0.39778 0.29754 -0.26665 -0.23187 D21 D3 D8 D19 D7 1 -0.21792 -0.13999 0.11322 -0.10581 0.10098 RFO step: Lambda0=8.821828233D-10 Lambda=-2.61080285D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016023 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 2.75856 0.00001 0.00000 0.00002 0.00002 2.75858 R2 2.70781 0.00000 0.00000 0.00001 0.00001 2.70783 R3 2.64526 0.00000 0.00000 -0.00004 -0.00004 2.64522 R4 2.72427 0.00000 0.00000 0.00000 0.00000 2.72427 R5 2.60511 -0.00001 0.00000 0.00000 0.00000 2.60511 R6 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R7 2.58620 0.00000 0.00000 -0.00001 -0.00001 2.58620 R8 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R9 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R10 2.70098 0.00000 0.00000 0.00000 0.00000 2.70098 R11 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R12 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R13 2.80221 0.00000 0.00000 0.00000 0.00000 2.80221 R14 2.84759 0.00000 0.00000 0.00000 0.00000 2.84759 R15 4.44249 -0.00002 0.00000 -0.00014 -0.00014 4.44235 R16 4.53081 0.00001 0.00000 0.00026 0.00026 4.53107 R17 2.04268 -0.00001 0.00000 -0.00001 -0.00001 2.04267 R18 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R19 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R20 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 A1 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A2 2.12572 0.00001 0.00000 0.00003 0.00003 2.12574 A3 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A4 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06971 A5 2.11864 -0.00001 0.00000 0.00002 0.00002 2.11866 A6 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A7 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06106 A8 2.12279 0.00000 0.00000 0.00001 0.00001 2.12279 A9 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A10 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A11 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05771 A12 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A13 2.09155 0.00000 0.00000 0.00000 0.00000 2.09156 A14 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A15 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A16 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11037 A17 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A18 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A19 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 A20 1.96635 -0.00001 0.00000 0.00015 0.00015 1.96650 A21 1.64485 -0.00001 0.00000 0.00021 0.00021 1.64506 A22 1.62716 -0.00004 0.00000 0.00001 0.00001 1.62716 A23 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A24 2.09519 0.00001 0.00000 -0.00002 -0.00002 2.09517 A25 1.83720 0.00002 0.00000 0.00005 0.00005 1.83725 A26 2.01745 -0.00001 0.00000 -0.00004 -0.00004 2.01741 A27 2.10992 0.00000 0.00000 0.00003 0.00003 2.10994 A28 2.07142 0.00000 0.00000 0.00006 0.00006 2.07148 A29 1.99258 0.00000 0.00000 0.00006 0.00006 1.99264 D1 0.02943 0.00000 0.00000 0.00004 0.00004 0.02947 D2 -2.98552 0.00000 0.00000 0.00010 0.00010 -2.98542 D3 3.04511 0.00000 0.00000 0.00017 0.00017 3.04528 D4 0.03016 0.00001 0.00000 0.00023 0.00023 0.03039 D5 3.11773 0.00000 0.00000 -0.00003 -0.00003 3.11770 D6 -0.05506 0.00000 0.00000 -0.00005 -0.00005 -0.05511 D7 0.10012 0.00000 0.00000 -0.00016 -0.00016 0.09996 D8 -3.07267 0.00000 0.00000 -0.00018 -0.00018 -3.07285 D9 0.55504 -0.00001 0.00000 -0.00048 -0.00048 0.55456 D10 -3.09994 0.00000 0.00000 -0.00013 -0.00013 -3.10007 D11 -2.71600 -0.00001 0.00000 -0.00035 -0.00035 -2.71634 D12 -0.08779 0.00000 0.00000 0.00000 0.00000 -0.08779 D13 0.01424 0.00000 0.00000 0.00001 0.00001 0.01425 D14 -3.13539 0.00000 0.00000 -0.00005 -0.00005 -3.13543 D15 3.03147 0.00000 0.00000 -0.00004 -0.00004 3.03143 D16 -0.11816 0.00000 0.00000 -0.00010 -0.00010 -0.11826 D17 1.06275 -0.00001 0.00000 -0.00010 -0.00010 1.06265 D18 -0.32024 -0.00001 0.00000 -0.00034 -0.00034 -0.32058 D19 2.97754 -0.00001 0.00000 -0.00004 -0.00004 2.97749 D20 -1.95090 -0.00001 0.00000 -0.00004 -0.00004 -1.95094 D21 2.94930 0.00000 0.00000 -0.00028 -0.00028 2.94901 D22 -0.03611 0.00000 0.00000 0.00002 0.00002 -0.03610 D23 0.03703 0.00000 0.00000 0.00000 0.00000 0.03703 D24 -3.10634 0.00000 0.00000 -0.00002 -0.00002 -3.10636 D25 -3.13643 0.00000 0.00000 -0.00002 -0.00002 -3.13645 D26 0.00338 0.00000 0.00000 -0.00003 -0.00003 0.00334 D27 -0.03409 0.00000 0.00000 -0.00006 -0.00006 -0.03415 D28 3.12299 0.00000 0.00000 -0.00009 -0.00009 3.12291 D29 3.11576 0.00000 0.00000 0.00000 0.00000 3.11576 D30 -0.01034 0.00000 0.00000 -0.00003 -0.00003 -0.01038 D31 0.00883 0.00000 0.00000 0.00006 0.00006 0.00889 D32 -3.13099 0.00000 0.00000 0.00007 0.00007 -3.13091 D33 3.13509 0.00000 0.00000 0.00008 0.00008 3.13517 D34 -0.00473 0.00000 0.00000 0.00010 0.00010 -0.00463 D35 -1.38406 0.00000 0.00000 -0.00029 -0.00029 -1.38435 D36 -1.04557 0.00000 0.00000 -0.00024 -0.00024 -1.04580 D37 -1.31652 0.00000 0.00000 0.00018 0.00018 -1.31634 D38 2.83111 0.00000 0.00000 0.00019 0.00019 2.83130 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.261290D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4329 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3998 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4416 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3786 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3686 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3637 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0867 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4293 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4829 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5069 -DE/DX = 0.0 ! ! R15 R(13,14) 2.3509 -DE/DX = 0.0 ! ! R16 R(13,15) 2.3976 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0844 -DE/DX = 0.0 ! ! R20 R(17,19) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.4771 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.7945 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.3313 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.5866 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.389 -DE/DX = 0.0 ! ! A6 A(5,2,14) 119.6279 -DE/DX = 0.0 ! ! A7 A(1,4,3) 118.0905 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6268 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.2584 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.4762 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.8984 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.6238 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.8372 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.5605 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.5963 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.9158 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8335 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.2506 -DE/DX = 0.0 ! ! A19 A(12,11,13) 115.9327 -DE/DX = 0.0 ! ! A20 A(11,13,14) 112.6635 -DE/DX = 0.0 ! ! A21 A(11,13,15) 94.2428 -DE/DX = 0.0 ! ! A22 A(2,14,13) 93.2293 -DE/DX = 0.0 ! ! A23 A(2,14,15) 123.806 -DE/DX = 0.0 ! ! A24 A(2,14,16) 120.0453 -DE/DX = 0.0 ! ! A25 A(13,14,16) 105.2637 -DE/DX = 0.0 ! ! A26 A(15,14,16) 115.5912 -DE/DX = 0.0 ! ! A27 A(1,17,18) 120.8893 -DE/DX = 0.0 ! ! A28 A(1,17,19) 118.6838 -DE/DX = 0.0 ! ! A29 A(18,17,19) 114.1663 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 1.6861 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -171.0576 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 174.4718 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 1.7282 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 178.6331 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -3.1547 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 5.7366 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -176.0512 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 31.8015 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -177.6132 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -155.6151 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -5.0298 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.8161 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.6445 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 173.6907 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -6.7699 -DE/DX = 0.0 ! ! D17 D(1,2,14,13) 60.8911 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -18.3483 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 170.6002 -DE/DX = 0.0 ! ! D20 D(5,2,14,13) -111.7784 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 168.9823 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -2.0692 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 2.1217 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -177.9804 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.7043 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.1936 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.9532 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 178.9343 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 178.5198 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.5927 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.5062 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.3923 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.6273 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.2712 -DE/DX = 0.0 ! ! D35 D(12,11,13,14) -79.3006 -DE/DX = 0.0 ! ! D36 D(12,11,13,15) -59.9066 -DE/DX = 0.0 ! ! D37 D(11,13,14,2) -75.4309 -DE/DX = 0.0 ! ! D38 D(11,13,14,16) 162.2106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604691 -0.631583 0.588992 2 6 0 -0.891910 0.795719 0.483009 3 1 0 -1.373717 -2.607283 0.135413 4 6 0 -1.587282 -1.543120 0.082180 5 6 0 -2.151560 1.205479 -0.085889 6 6 0 -3.073738 0.292809 -0.505731 7 6 0 -2.780715 -1.103701 -0.423377 8 1 0 -2.351306 2.270791 -0.164856 9 1 0 -4.025065 0.617903 -0.916248 10 1 0 -3.518513 -1.822408 -0.769861 11 16 0 2.220665 -0.295458 -0.537435 12 8 0 3.381980 -0.158285 0.374393 13 8 0 1.519970 0.985688 -0.909428 14 6 0 0.065121 1.744277 0.774174 15 1 0 0.955288 1.542469 1.353229 16 1 0 -0.117815 2.789370 0.544271 17 6 0 0.639526 -1.103231 1.023675 18 1 0 1.225950 -0.544209 1.744397 19 1 0 0.811899 -2.176225 1.046161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459767 0.000000 3 H 2.168070 3.454474 0.000000 4 C 1.432914 2.472726 1.086687 0.000000 5 C 2.494607 1.441619 3.897585 2.810952 0.000000 6 C 2.854665 2.447631 3.422232 2.434302 1.363689 7 C 2.445990 2.827883 2.133693 1.368561 2.417033 8 H 3.470263 2.173799 4.984120 3.897521 1.086749 9 H 3.940295 3.436015 4.305515 3.407296 2.131846 10 H 3.428542 3.914501 2.456765 2.129232 3.391825 11 S 3.060140 3.452549 4.326297 4.054756 4.644680 12 O 4.020399 4.380417 5.354565 5.166887 5.717672 13 O 3.061864 2.791439 4.730175 4.127126 3.769171 14 C 2.475409 1.378566 4.627564 3.743830 2.437967 15 H 2.782822 2.174180 4.912005 4.195365 3.440512 16 H 3.455715 2.139537 5.555927 4.598187 2.653663 17 C 1.399813 2.498725 2.665395 2.457354 3.788328 18 H 2.166528 2.805680 3.688276 3.416879 4.221247 19 H 2.145145 3.471679 2.406697 2.661982 4.636760 6 7 8 9 10 6 C 0.000000 7 C 1.429296 0.000000 8 H 2.133194 3.411514 0.000000 9 H 1.085926 2.180654 2.469433 0.000000 10 H 2.177552 1.086709 4.299149 2.496626 0.000000 11 S 5.327079 5.067551 5.256174 6.323518 5.943380 12 O 6.531033 6.285623 6.249941 7.558607 7.189953 13 O 4.663175 4.806004 4.146402 5.557223 5.769851 14 C 3.687458 4.200463 2.645394 4.566822 5.286560 15 H 4.609819 4.910831 3.710606 5.550609 5.987053 16 H 4.009089 4.814912 2.400055 4.702657 5.878790 17 C 4.251627 3.713759 4.662800 5.337041 4.585114 18 H 4.924530 4.589732 4.936217 6.000225 5.519530 19 H 4.858258 4.026999 5.590025 5.920677 4.709096 11 12 13 14 15 11 S 0.000000 12 O 1.482868 0.000000 13 O 1.506880 2.534552 0.000000 14 C 3.244566 3.844622 2.350864 0.000000 15 H 2.924682 3.120820 2.397601 1.080939 0.000000 16 H 4.019296 4.578875 2.837050 1.085606 1.833228 17 C 2.364226 2.972464 2.979203 2.915560 2.684779 18 H 2.501618 2.583469 3.077308 2.743361 2.140210 19 H 2.833670 3.335966 3.784625 4.000248 3.734105 16 17 18 19 16 H 0.000000 17 C 3.994463 0.000000 18 H 3.789295 1.084361 0.000000 19 H 5.076750 1.086984 1.822758 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 -0.649577 -0.643374 0.556098 2 6 0 -0.915083 0.791464 0.515293 3 1 0 -1.460178 -2.586016 0.036872 4 6 0 -1.657042 -1.517320 0.032195 5 6 0 -2.178789 1.244461 -0.010166 6 6 0 -3.124155 0.364795 -0.448478 7 6 0 -2.852803 -1.038386 -0.430121 8 1 0 -2.362331 2.315161 -0.040786 9 1 0 -4.077906 0.721728 -0.825562 10 1 0 -3.609172 -1.730257 -0.790893 11 16 0 2.158070 -0.305094 -0.613150 12 8 0 3.339366 -0.224482 0.279565 13 8 0 1.471519 1.001372 -0.917257 14 6 0 0.063166 1.711809 0.825839 15 1 0 0.961170 1.471962 1.377646 16 1 0 -0.106902 2.768352 0.643262 17 6 0 0.595009 -1.152345 0.945237 18 1 0 1.204826 -0.633249 1.676333 19 1 0 0.749939 -2.227927 0.919679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105023 0.6391897 0.5605838 ********************************************************************** 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 -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52479 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50414 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16174 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79542 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha 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-0.00454 0.00768 -0.05099 0.08373 -0.07501 149 2S 0.00829 -0.01403 0.09739 -0.16312 0.14631 150 2PX 0.00255 -0.00275 -0.03604 0.03531 -0.04865 151 2PY -0.00271 0.00396 -0.03415 0.04348 -0.01696 152 2PZ -0.00254 0.00504 -0.01006 0.00666 -0.01424 153 3S 0.00122 -0.00772 0.08443 -0.13105 0.13645 154 3PX -0.00086 -0.00431 -0.00917 0.00561 -0.01159 155 3PY -0.00199 0.00111 -0.01020 0.00781 -0.00704 156 3PZ -0.00559 0.00105 -0.00178 -0.00054 -0.00184 157 4XX 0.00025 -0.00033 0.00121 -0.00031 0.00215 158 4YY 0.00012 -0.00003 0.00189 -0.00280 0.00062 159 4ZZ -0.00015 0.00017 -0.00473 0.00711 -0.00609 160 4XY -0.00029 0.00026 0.00383 -0.00314 0.00284 161 4XZ -0.00039 0.00027 0.00362 -0.00518 0.00506 162 4YZ 0.00039 -0.00037 0.00066 0.00021 -0.00013 163 15 H 1S 0.00300 -0.00527 0.02127 -0.04641 0.03209 164 2S 0.01218 0.00065 0.00129 -0.00775 0.00098 165 16 H 1S 0.00135 -0.00280 0.02130 -0.04062 0.04581 166 2S 0.00133 -0.00176 0.00234 -0.00607 0.00990 167 17 C 1S -0.00740 0.00098 -0.04756 0.06922 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0.92173 123 3S 1.00552 124 3PX 0.49485 125 3PY 0.70019 126 3PZ 0.56913 127 4XX 0.00757 128 4YY -0.01183 129 4ZZ -0.00042 130 4XY 0.00522 131 4XZ 0.00780 132 4YZ 0.00283 133 13 O 1S 1.99280 134 2S 0.93480 135 2PX 0.95493 136 2PY 0.92763 137 2PZ 0.92763 138 3S 1.00418 139 3PX 0.61935 140 3PY 0.49501 141 3PZ 0.64246 142 4XX -0.00521 143 4YY 0.00750 144 4ZZ -0.00852 145 4XY 0.00734 146 4XZ 0.00211 147 4YZ 0.00696 148 14 C 1S 1.99211 149 2S 0.72229 150 2PX 0.70763 151 2PY 0.76068 152 2PZ 0.53581 153 3S 0.65207 154 3PX 0.29034 155 3PY 0.29985 156 3PZ 0.36278 157 4XX 0.00194 158 4YY 0.01186 159 4ZZ -0.01893 160 4XY 0.00680 161 4XZ 0.00772 162 4YZ 0.00293 163 15 H 1S 0.52847 164 2S 0.28089 165 16 H 1S 0.52783 166 2S 0.29468 167 17 C 1S 1.99214 168 2S 0.69009 169 2PX 0.70150 170 2PY 0.73132 171 2PZ 0.61751 172 3S 0.72962 173 3PX 0.31045 174 3PY 0.36522 175 3PZ 0.42467 176 4XX -0.00304 177 4YY 0.01021 178 4ZZ -0.01251 179 4XY 0.00654 180 4XZ 0.00724 181 4YZ 0.00363 182 18 H 1S 0.52148 183 2S 0.26856 184 19 H 1S 0.52524 185 2S 0.29909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718345 0.452372 -0.039153 0.453441 -0.020768 -0.036055 2 C 0.452372 4.660945 0.005009 -0.014768 0.435758 -0.016073 3 H -0.039153 0.005009 0.584464 0.356388 0.000375 0.004516 4 C 0.453441 -0.014768 0.356388 5.008752 -0.058706 -0.026260 5 C -0.020768 0.435758 0.000375 -0.058706 5.010433 0.560173 6 C -0.036055 -0.016073 0.004516 -0.026260 0.560173 4.888439 7 C -0.015464 -0.036589 -0.043051 0.554265 -0.024261 0.475217 8 H 0.004592 -0.040457 0.000017 0.000403 0.356003 -0.041787 9 H 0.000769 0.003450 -0.000171 0.004273 -0.036462 0.359389 10 H 0.003642 0.000807 -0.005782 -0.037092 0.004419 -0.041207 11 S -0.032030 -0.002088 0.000014 -0.001314 0.000253 -0.000018 12 O 0.001561 0.000341 0.000001 -0.000008 0.000000 0.000000 13 O 0.000551 -0.009768 -0.000004 -0.000259 -0.001060 -0.000034 14 C -0.058306 0.500032 -0.000152 0.011473 -0.076156 0.007997 15 H -0.011556 -0.016750 -0.000005 -0.000132 0.004807 -0.000215 16 H 0.004479 -0.023316 0.000002 -0.000185 -0.007070 0.000179 17 C 0.403308 -0.077512 -0.009989 -0.077547 0.011351 -0.000470 18 H -0.018729 -0.004871 0.000044 0.003321 -0.000037 0.000011 19 H -0.022685 0.003777 0.006756 -0.005360 -0.000166 0.000015 7 8 9 10 11 12 1 C -0.015464 0.004592 0.000769 0.003642 -0.032030 0.001561 2 C -0.036589 -0.040457 0.003450 0.000807 -0.002088 0.000341 3 H -0.043051 0.000017 -0.000171 -0.005782 0.000014 0.000001 4 C 0.554265 0.000403 0.004273 -0.037092 -0.001314 -0.000008 5 C -0.024261 0.356003 -0.036462 0.004419 0.000253 0.000000 6 C 0.475217 -0.041787 0.359389 -0.041207 -0.000018 0.000000 7 C 4.881947 0.004578 -0.041090 0.357673 0.000111 0.000000 8 H 0.004578 0.581901 -0.005584 -0.000180 -0.000001 0.000000 9 H -0.041090 -0.005584 0.576963 -0.004662 0.000000 0.000000 10 H 0.357673 -0.000180 -0.004662 0.576772 0.000000 0.000000 11 S 0.000111 -0.000001 0.000000 0.000000 14.747551 0.245536 12 O 0.000000 0.000000 0.000000 0.000000 0.245536 8.337516 13 O 0.000054 0.000007 0.000000 0.000000 0.180641 -0.039665 14 C -0.000400 -0.009202 -0.000209 0.000008 -0.008420 -0.000890 15 H 0.000011 0.000025 0.000002 0.000000 0.001489 0.003374 16 H 0.000017 0.006725 -0.000014 0.000000 0.000064 -0.000015 17 C 0.007850 -0.000130 0.000008 -0.000203 0.075870 -0.020480 18 H -0.000204 -0.000005 0.000000 0.000002 -0.022054 0.006615 19 H 0.000178 0.000002 0.000000 -0.000014 -0.005705 0.000674 13 14 15 16 17 18 1 C 0.000551 -0.058306 -0.011556 0.004479 0.403308 -0.018729 2 C -0.009768 0.500032 -0.016750 -0.023316 -0.077512 -0.004871 3 H -0.000004 -0.000152 -0.000005 0.000002 -0.009989 0.000044 4 C -0.000259 0.011473 -0.000132 -0.000185 -0.077547 0.003321 5 C -0.001060 -0.076156 0.004807 -0.007070 0.011351 -0.000037 6 C -0.000034 0.007997 -0.000215 0.000179 -0.000470 0.000011 7 C 0.000054 -0.000400 0.000011 0.000017 0.007850 -0.000204 8 H 0.000007 -0.009202 0.000025 0.006725 -0.000130 -0.000005 9 H 0.000000 -0.000209 0.000002 -0.000014 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000203 0.000002 11 S 0.180641 -0.008420 0.001489 0.000064 0.075870 -0.022054 12 O -0.039665 -0.000890 0.003374 -0.000015 -0.020480 0.006615 13 O 8.370069 0.029163 -0.009096 0.000327 -0.009721 -0.002725 14 C 0.029163 5.268798 0.350331 0.355978 -0.038678 0.004136 15 H -0.009096 0.350331 0.514054 -0.035243 0.002510 0.005780 16 H 0.000327 0.355978 -0.035243 0.520371 0.000331 -0.000119 17 C -0.009721 -0.038678 0.002510 0.000331 5.614796 0.340991 18 H -0.002725 0.004136 0.005780 -0.000119 0.340991 0.506841 19 H 0.000482 0.000378 -0.000031 0.000000 0.352305 -0.028963 19 1 C -0.022685 2 C 0.003777 3 H 0.006756 4 C -0.005360 5 C -0.000166 6 C 0.000015 7 C 0.000178 8 H 0.000002 9 H 0.000000 10 H -0.000014 11 S -0.005705 12 O 0.000674 13 O 0.000482 14 C 0.000378 15 H -0.000031 16 H 0.000000 17 C 0.352305 18 H -0.028963 19 H 0.522692 Mulliken charges: 1 1 C 0.211688 2 C 0.179703 3 H 0.140721 4 C -0.170687 5 C -0.158886 6 C -0.133817 7 C -0.120842 8 H 0.143093 9 H 0.143337 10 H 0.145817 11 S 0.820104 12 O -0.534560 13 O -0.508962 14 C -0.335881 15 H 0.190644 16 H 0.177489 17 C -0.574591 18 H 0.209966 19 H 0.175664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211688 2 C 0.179703 4 C -0.029966 5 C -0.015793 6 C 0.009520 7 C 0.024975 11 S 0.820104 12 O -0.534560 13 O -0.508962 14 C 0.032252 17 C -0.188962 Electronic spatial extent (au): = 2020.6804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= -1.6060 XZ= 1.7826 YZ= 3.0447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= -1.6060 XZ= 1.7826 YZ= 3.0447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.3517 YYY= 4.5759 ZZZ= -3.3275 XYY= -1.5652 XXY= -0.2721 XXZ= -21.7577 XZZ= 14.7865 YZZ= 0.2539 YYZ= 2.5114 XYZ= 2.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7844 YYYY= -492.4653 ZZZZ= -239.6347 XXXY= 13.2120 XXXZ= 5.0130 YYYX= -5.7597 YYYZ= 4.4157 ZZZX= -1.8083 ZZZY= 0.5147 XXYY= -378.8210 XXZZ= -344.1572 YYZZ= -136.9999 XXYZ= 8.3584 YYXZ= 9.1056 ZZXY= -0.2315 N-N= 6.798429513057D+02 E-N=-3.376456587661D+03 KE= 8.524850637703D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.021162 120.980761 2 O -19.155521 29.029727 3 O -19.134279 29.030086 4 O -10.233634 15.882283 5 O -10.229659 15.882011 6 O -10.222102 15.881424 7 O -10.216900 15.879811 8 O -10.214115 15.879560 9 O -10.211362 15.882435 10 O -10.210067 15.880709 11 O -10.209763 15.881648 12 O -8.060532 18.517459 13 O -6.024711 17.500741 14 O -6.023456 17.523375 15 O -6.019447 17.523234 16 O -1.065347 2.707462 17 O -0.974771 2.912000 18 O -0.881391 1.489825 19 O -0.802936 1.557540 20 O -0.791372 1.575215 21 O -0.718979 1.612736 22 O -0.676347 1.472987 23 O -0.615362 1.413111 24 O -0.604769 2.433648 25 O -0.579807 1.980445 26 O -0.524795 1.081760 27 O -0.506267 1.173541 28 O -0.484513 1.382120 29 O -0.446962 1.611409 30 O -0.443224 1.404982 31 O -0.441541 1.434838 32 O -0.434223 2.139795 33 O -0.426848 1.722952 34 O -0.426018 1.509031 35 O -0.408445 1.521233 36 O -0.381493 1.245981 37 O -0.371518 1.465878 38 O -0.357087 1.392499 39 O -0.320563 1.763800 40 O -0.302514 1.542242 41 O -0.292878 2.294323 42 O -0.284453 1.654267 43 O -0.267666 2.039730 44 O -0.214780 1.551921 45 V -0.101960 1.686146 46 V -0.052036 2.075311 47 V 0.006110 1.477177 48 V 0.027502 1.689098 49 V 0.081715 0.966508 50 V 0.092904 1.449833 51 V 0.097590 2.030506 52 V 0.106993 1.232812 53 V 0.108680 1.771935 54 V 0.140755 1.112330 55 V 0.152633 1.582442 56 V 0.156277 1.292187 57 V 0.163393 1.217119 58 V 0.187998 1.243210 59 V 0.206813 1.354815 60 V 0.235466 1.789220 61 V 0.266024 1.646795 62 V 0.296638 1.810201 63 V 0.302838 1.635405 64 V 0.316604 1.635344 65 V 0.331434 1.681999 66 V 0.376022 2.481001 67 V 0.386455 1.773984 68 V 0.421765 2.643294 69 V 0.451571 2.221554 70 V 0.469123 1.779353 71 V 0.479686 2.675050 72 V 0.483682 1.890320 73 V 0.504135 1.942889 74 V 0.519008 2.128430 75 V 0.549867 2.056738 76 V 0.557114 2.066514 77 V 0.571174 2.190681 78 V 0.573784 1.792123 79 V 0.589606 2.294211 80 V 0.603960 2.014609 81 V 0.610678 2.182865 82 V 0.618065 2.291689 83 V 0.639543 2.403889 84 V 0.644433 2.343975 85 V 0.649649 2.409024 86 V 0.672568 2.495122 87 V 0.681817 2.314432 88 V 0.709056 2.491948 89 V 0.740848 2.337703 90 V 0.784085 2.653758 91 V 0.803047 2.623861 92 V 0.811701 2.667913 93 V 0.818498 2.717763 94 V 0.822521 2.689057 95 V 0.833052 2.625256 96 V 0.849803 2.736562 97 V 0.853014 2.675383 98 V 0.877146 2.551964 99 V 0.901124 2.670516 100 V 0.916430 2.712909 101 V 0.926139 2.680883 102 V 0.938343 2.633908 103 V 0.967351 2.694506 104 V 0.998661 2.626629 105 V 1.013453 2.605673 106 V 1.018922 2.837700 107 V 1.022459 2.784023 108 V 1.051109 2.804147 109 V 1.056654 3.047128 110 V 1.077433 2.859711 111 V 1.104662 2.504967 112 V 1.122231 2.555868 113 V 1.161745 2.881585 114 V 1.175891 3.003088 115 V 1.196613 2.576485 116 V 1.220862 3.010470 117 V 1.244782 2.435688 118 V 1.277434 2.821120 119 V 1.316722 2.765595 120 V 1.324583 2.908417 121 V 1.356303 2.568680 122 V 1.380607 2.549598 123 V 1.420563 2.660973 124 V 1.435376 2.642646 125 V 1.463547 2.644343 126 V 1.469934 2.710262 127 V 1.472136 2.713405 128 V 1.516989 2.765448 129 V 1.671164 2.885923 130 V 1.685733 2.896189 131 V 1.729141 3.041460 132 V 1.746074 3.069814 133 V 1.795425 2.945243 134 V 1.810933 2.874793 135 V 1.826866 2.960398 136 V 1.833656 2.890104 137 V 1.852151 3.213704 138 V 1.881257 3.122458 139 V 1.896409 3.125647 140 V 1.908824 3.226385 141 V 1.915890 3.321424 142 V 1.931828 3.418171 143 V 1.960803 3.431626 144 V 1.963319 3.343968 145 V 1.994616 3.344271 146 V 2.028210 3.438095 147 V 2.044788 3.326492 148 V 2.061510 3.368943 149 V 2.076616 3.423003 150 V 2.094218 3.420663 151 V 2.147833 3.552941 152 V 2.180468 3.597877 153 V 2.200750 3.448104 154 V 2.221895 3.595387 155 V 2.238845 3.566284 156 V 2.270560 3.564059 157 V 2.304920 3.804941 158 V 2.316435 3.627441 159 V 2.334514 3.721943 160 V 2.366235 3.800265 161 V 2.490621 4.154168 162 V 2.539368 3.878507 163 V 2.593295 4.134658 164 V 2.613837 3.938794 165 V 2.635292 4.404927 166 V 2.700531 4.678723 167 V 2.711563 4.701299 168 V 2.755404 4.562849 169 V 2.788374 4.700409 170 V 2.799014 4.715078 171 V 2.815772 4.782631 172 V 2.943172 4.760832 173 V 3.128348 4.962667 174 V 3.368549 5.223698 175 V 3.690602 10.065291 176 V 3.899651 10.532532 177 V 3.961044 12.615238 178 V 4.063468 10.200467 179 V 4.114804 10.207341 180 V 4.118665 10.242748 181 V 4.215633 10.195447 182 V 4.267482 10.451345 183 V 4.362625 10.191076 184 V 4.403353 10.231454 185 V 4.711963 10.450602 Total kinetic energy from orbitals= 8.524850637703D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|15-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6 046911504,-0.6315831042,0.5889924792|C,-0.8919095178,0.7957193802,0.48 30087608|H,-1.3737173288,-2.6072833163,0.1354125515|C,-1.5872818638,-1 .5431195613,0.0821800839|C,-2.1515595415,1.2054791267,-0.0858885172|C, -3.0737376885,0.2928090917,-0.5057306587|C,-2.7807145843,-1.1037014953 ,-0.4233772459|H,-2.3513055254,2.2707910976,-0.1648562348|H,-4.0250651 913,0.6179029018,-0.9162477082|H,-3.5185125094,-1.8224080751,-0.769860 5794|S,2.2206653529,-0.2954576019,-0.537434875|O,3.381979897,-0.158284 7354,0.3743930436|O,1.5199697759,0.9856876218,-0.9094283859|C,0.065120 5625,1.7442769418,0.7741743067|H,0.9552877822,1.5424694279,1.353229060 8|H,-0.1178153995,2.789369923,0.5442705412|C,0.6395258315,-1.103230730 2,1.0236749156|H,1.2259502091,-0.5442092205,1.74439736|H,0.8118988897, -2.1762246721,1.0461611016||Version=EM64W-G09RevD.01|State=1-A|HF=-858 .1984727|RMSD=6.728e-009|RMSF=8.175e-006|Dipole=-1.889902,-0.2759459,0 .2464541|Quadrupole=-4.971742,5.8619216,-0.8901796,-1.3575718,1.260464 1,1.9829095|PG=C01 [X(C8H8O2S1)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 22 minutes 12.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 14:45:14 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\TS_opt_xyl_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6046911504,-0.6315831042,0.5889924792 C,0,-0.8919095178,0.7957193802,0.4830087608 H,0,-1.3737173288,-2.6072833163,0.1354125515 C,0,-1.5872818638,-1.5431195613,0.0821800839 C,0,-2.1515595415,1.2054791267,-0.0858885172 C,0,-3.0737376885,0.2928090917,-0.5057306587 C,0,-2.7807145843,-1.1037014953,-0.4233772459 H,0,-2.3513055254,2.2707910976,-0.1648562348 H,0,-4.0250651913,0.6179029018,-0.9162477082 H,0,-3.5185125094,-1.8224080751,-0.7698605794 S,0,2.2206653529,-0.2954576019,-0.537434875 O,0,3.381979897,-0.1582847354,0.3743930436 O,0,1.5199697759,0.9856876218,-0.9094283859 C,0,0.0651205625,1.7442769418,0.7741743067 H,0,0.9552877822,1.5424694279,1.3532290608 H,0,-0.1178153995,2.789369923,0.5442705412 C,0,0.6395258315,-1.1032307302,1.0236749156 H,0,1.2259502091,-0.5442092205,1.74439736 H,0,0.8118988897,-2.1762246721,1.0461611016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4329 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3998 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4416 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3786 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3686 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3637 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0867 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4293 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4829 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.5069 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.3509 calculate D2E/DX2 analytically ! ! R16 R(13,15) 2.3976 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0844 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.4771 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.7945 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.3313 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.5866 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.389 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 119.6279 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 118.0905 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6268 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.2584 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.4762 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.8984 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.6238 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.8372 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.5605 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 119.5963 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.9158 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.8335 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 119.2506 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 115.9327 calculate D2E/DX2 analytically ! ! A20 A(11,13,14) 112.6635 calculate D2E/DX2 analytically ! ! A21 A(11,13,15) 94.2428 calculate D2E/DX2 analytically ! ! A22 A(2,14,13) 93.2293 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 123.806 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 120.0453 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 105.2637 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 115.5912 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 120.8893 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 118.6838 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 114.1663 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 1.6861 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -171.0576 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 174.4718 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 1.7282 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 178.6331 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -3.1547 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 5.7366 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -176.0512 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 31.8015 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -177.6132 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -155.6151 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -5.0298 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 0.8161 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -179.6445 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 173.6907 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -6.7699 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,13) 60.8911 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -18.3483 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 170.6002 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,13) -111.7784 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 168.9823 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -2.0692 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 2.1217 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -177.9804 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.7043 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.1936 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.9532 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 178.9343 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 178.5198 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.5927 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) 0.5062 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.3923 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.6273 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.2712 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,14) -79.3006 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,15) -59.9066 calculate D2E/DX2 analytically ! ! D37 D(11,13,14,2) -75.4309 calculate D2E/DX2 analytically ! ! D38 D(11,13,14,16) 162.2106 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 -0.604691 -0.631583 0.588992 2 6 0 -0.891910 0.795719 0.483009 3 1 0 -1.373717 -2.607283 0.135413 4 6 0 -1.587282 -1.543120 0.082180 5 6 0 -2.151560 1.205479 -0.085889 6 6 0 -3.073738 0.292809 -0.505731 7 6 0 -2.780715 -1.103701 -0.423377 8 1 0 -2.351306 2.270791 -0.164856 9 1 0 -4.025065 0.617903 -0.916248 10 1 0 -3.518513 -1.822408 -0.769861 11 16 0 2.220665 -0.295458 -0.537435 12 8 0 3.381980 -0.158285 0.374393 13 8 0 1.519970 0.985688 -0.909428 14 6 0 0.065121 1.744277 0.774174 15 1 0 0.955288 1.542469 1.353229 16 1 0 -0.117815 2.789370 0.544271 17 6 0 0.639526 -1.103231 1.023675 18 1 0 1.225950 -0.544209 1.744397 19 1 0 0.811899 -2.176225 1.046161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459767 0.000000 3 H 2.168070 3.454474 0.000000 4 C 1.432914 2.472726 1.086687 0.000000 5 C 2.494607 1.441619 3.897585 2.810952 0.000000 6 C 2.854665 2.447631 3.422232 2.434302 1.363689 7 C 2.445990 2.827883 2.133693 1.368561 2.417033 8 H 3.470263 2.173799 4.984120 3.897521 1.086749 9 H 3.940295 3.436015 4.305515 3.407296 2.131846 10 H 3.428542 3.914501 2.456765 2.129232 3.391825 11 S 3.060140 3.452549 4.326297 4.054756 4.644680 12 O 4.020399 4.380417 5.354565 5.166887 5.717672 13 O 3.061864 2.791439 4.730175 4.127126 3.769171 14 C 2.475409 1.378566 4.627564 3.743830 2.437967 15 H 2.782822 2.174180 4.912005 4.195365 3.440512 16 H 3.455715 2.139537 5.555927 4.598187 2.653663 17 C 1.399813 2.498725 2.665395 2.457354 3.788328 18 H 2.166528 2.805680 3.688276 3.416879 4.221247 19 H 2.145145 3.471679 2.406697 2.661982 4.636760 6 7 8 9 10 6 C 0.000000 7 C 1.429296 0.000000 8 H 2.133194 3.411514 0.000000 9 H 1.085926 2.180654 2.469433 0.000000 10 H 2.177552 1.086709 4.299149 2.496626 0.000000 11 S 5.327079 5.067551 5.256174 6.323518 5.943380 12 O 6.531033 6.285623 6.249941 7.558607 7.189953 13 O 4.663175 4.806004 4.146402 5.557223 5.769851 14 C 3.687458 4.200463 2.645394 4.566822 5.286560 15 H 4.609819 4.910831 3.710606 5.550609 5.987053 16 H 4.009089 4.814912 2.400055 4.702657 5.878790 17 C 4.251627 3.713759 4.662800 5.337041 4.585114 18 H 4.924530 4.589732 4.936217 6.000225 5.519530 19 H 4.858258 4.026999 5.590025 5.920677 4.709096 11 12 13 14 15 11 S 0.000000 12 O 1.482868 0.000000 13 O 1.506880 2.534552 0.000000 14 C 3.244566 3.844622 2.350864 0.000000 15 H 2.924682 3.120820 2.397601 1.080939 0.000000 16 H 4.019296 4.578875 2.837050 1.085606 1.833228 17 C 2.364226 2.972464 2.979203 2.915560 2.684779 18 H 2.501618 2.583469 3.077308 2.743361 2.140210 19 H 2.833670 3.335966 3.784625 4.000248 3.734105 16 17 18 19 16 H 0.000000 17 C 3.994463 0.000000 18 H 3.789295 1.084361 0.000000 19 H 5.076750 1.086984 1.822758 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 -0.649577 -0.643374 0.556098 2 6 0 -0.915083 0.791464 0.515293 3 1 0 -1.460178 -2.586016 0.036872 4 6 0 -1.657042 -1.517320 0.032195 5 6 0 -2.178789 1.244461 -0.010166 6 6 0 -3.124155 0.364795 -0.448478 7 6 0 -2.852803 -1.038386 -0.430121 8 1 0 -2.362331 2.315161 -0.040786 9 1 0 -4.077906 0.721728 -0.825562 10 1 0 -3.609172 -1.730257 -0.790893 11 16 0 2.158070 -0.305094 -0.613150 12 8 0 3.339366 -0.224482 0.279565 13 8 0 1.471519 1.001372 -0.917257 14 6 0 0.063166 1.711809 0.825839 15 1 0 0.961170 1.471962 1.377646 16 1 0 -0.106902 2.768352 0.643262 17 6 0 0.595009 -1.152345 0.945237 18 1 0 1.204826 -0.633249 1.676333 19 1 0 0.749939 -2.227927 0.919679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105023 0.6391897 0.5605838 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.227523440243 -1.215800289790 1.050873085799 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 -1.227523440243 -1.215800289790 1.050873085799 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 -1.227523440243 -1.215800289790 1.050873085799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.227523440243 -1.215800289790 1.050873085799 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.729256648470 1.495651145486 0.973762756821 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 -1.729256648470 1.495651145486 0.973762756821 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 -1.729256648470 1.495651145486 0.973762756821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.729256648470 1.495651145486 0.973762756821 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.759335729913 -4.886861934210 0.069677124629 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.759335729913 -4.886861934210 0.069677124629 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -3.131356127309 -2.867319811363 0.060840351896 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 12 SP 3 bf 34 - 37 -3.131356127309 -2.867319811363 0.060840351896 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 13 SP 1 bf 38 - 41 -3.131356127309 -2.867319811363 0.060840351896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -3.131356127309 -2.867319811363 0.060840351896 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -4.117314257311 2.351690887054 -0.019211137599 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 16 SP 3 bf 49 - 52 -4.117314257311 2.351690887054 -0.019211137599 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 17 SP 1 bf 53 - 56 -4.117314257311 2.351690887054 -0.019211137599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -4.117314257311 2.351690887054 -0.019211137599 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.903796849609 0.689362744235 -0.847500664583 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 20 SP 3 bf 64 - 67 -5.903796849609 0.689362744235 -0.847500664583 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 21 SP 1 bf 68 - 71 -5.903796849609 0.689362744235 -0.847500664583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.903796849609 0.689362744235 -0.847500664583 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -5.391016930082 -1.962265679715 -0.812810011588 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 24 SP 3 bf 79 - 82 -5.391016930082 -1.962265679715 -0.812810011588 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 25 SP 1 bf 83 - 86 -5.391016930082 -1.962265679715 -0.812810011588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -5.391016930082 -1.962265679715 -0.812810011588 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.464158943525 4.375020758528 -0.077074180399 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.464158943525 4.375020758528 -0.077074180399 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.706125257407 1.363867803377 -1.560085555950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.706125257407 1.363867803377 -1.560085555950 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -6.820346526931 -3.269711810803 -1.494571870864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -6.820346526931 -3.269711810803 -1.494571870864 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 4.078161296684 -0.576544047849 -1.158685445051 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 S11 Shell 34 SP 6 bf 100 - 103 4.078161296684 -0.576544047849 -1.158685445051 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 S11 Shell 35 SP 3 bf 104 - 107 4.078161296684 -0.576544047849 -1.158685445051 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 S11 Shell 36 SP 1 bf 108 - 111 4.078161296684 -0.576544047849 -1.158685445051 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 4.078161296684 -0.576544047849 -1.158685445051 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 6.310487060307 -0.424208983067 0.528300966577 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 O12 Shell 39 SP 3 bf 119 - 122 6.310487060307 -0.424208983067 0.528300966577 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 O12 Shell 40 SP 1 bf 123 - 126 6.310487060307 -0.424208983067 0.528300966577 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 6.310487060307 -0.424208983067 0.528300966577 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 2.780767877037 1.892318676936 -1.733364568274 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 O13 Shell 43 SP 3 bf 134 - 137 2.780767877037 1.892318676936 -1.733364568274 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 O13 Shell 44 SP 1 bf 138 - 141 2.780767877037 1.892318676936 -1.733364568274 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 2.780767877037 1.892318676936 -1.733364568274 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 0.119367095213 3.234850652358 1.560609501458 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 C14 Shell 47 SP 3 bf 149 - 152 0.119367095213 3.234850652358 1.560609501458 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 C14 Shell 48 SP 1 bf 153 - 156 0.119367095213 3.234850652358 1.560609501458 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 0.119367095213 3.234850652358 1.560609501458 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.816348571573 2.781605864133 2.603373370191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 1.816348571573 2.781605864133 2.603373370191 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -0.202015806646 5.231427335798 1.215588249002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 -0.202015806646 5.231427335798 1.215588249002 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.124404161747 -2.177616418272 1.786238908110 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 C17 Shell 55 SP 3 bf 168 - 171 1.124404161747 -2.177616418272 1.786238908110 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 C17 Shell 56 SP 1 bf 172 - 175 1.124404161747 -2.177616418272 1.786238908110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.124404161747 -2.177616418272 1.786238908110 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 2.276791455682 -1.196667607213 3.167811149885 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 2.276791455682 -1.196667607213 3.167811149885 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.417179967844 -4.210172574936 1.737940906017 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 1.417179967844 -4.210172574936 1.737940906017 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 679.8429513057 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= 4.60D-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\TS_opt_xyl_B3LYP.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) = -858.198472720 A.U. after 1 cycles NFock= 1 Conv=0.57D-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=151239624. 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= 4.96D+02 1.46D+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= 7.09D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.08D+00 1.67D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 5.10D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 9.10D-06 4.61D-04. 47 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.07D-08 1.22D-05. 8 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.05D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 9.56D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 122.43 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 -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52479 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50414 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16174 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79542 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha virt. eigenvalues -- 1.99462 2.02821 2.04479 2.06151 2.07662 Alpha virt. eigenvalues -- 2.09422 2.14783 2.18047 2.20075 2.22190 Alpha virt. eigenvalues -- 2.23885 2.27056 2.30492 2.31644 2.33451 Alpha virt. eigenvalues -- 2.36624 2.49062 2.53937 2.59330 2.61384 Alpha virt. eigenvalues -- 2.63529 2.70053 2.71156 2.75540 2.78837 Alpha virt. eigenvalues -- 2.79901 2.81577 2.94317 3.12835 3.36855 Alpha virt. eigenvalues -- 3.69060 3.89965 3.96104 4.06347 4.11480 Alpha virt. eigenvalues -- 4.11867 4.21563 4.26748 4.36263 4.40335 Alpha virt. eigenvalues -- 4.71196 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 1 1 C 1S 0.00002 0.00000 0.00001 0.00126 0.99247 2 2S 0.00009 -0.00004 0.00004 0.00006 0.04975 3 2PX 0.00001 0.00004 0.00001 -0.00004 0.00003 4 2PY 0.00000 0.00005 0.00001 -0.00004 0.00006 5 2PZ 0.00000 0.00000 -0.00001 -0.00003 -0.00023 6 3S -0.00063 0.00006 -0.00035 -0.00199 -0.02001 7 3PX -0.00056 -0.00089 -0.00054 0.00015 0.00248 8 3PY 0.00003 -0.00020 -0.00004 -0.00025 -0.00147 9 3PZ -0.00011 -0.00038 -0.00009 0.00012 0.00169 10 4XX -0.00001 0.00001 -0.00001 0.00001 -0.00896 11 4YY 0.00002 0.00001 0.00002 0.00006 -0.00910 12 4ZZ 0.00003 0.00003 0.00002 -0.00002 -0.00925 13 4XY -0.00001 0.00003 0.00000 -0.00002 -0.00005 14 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00012 15 4YZ 0.00000 -0.00001 -0.00001 -0.00002 0.00001 16 2 C 1S 0.00001 0.00004 0.00000 0.02702 0.02258 17 2S 0.00003 0.00012 0.00000 0.00089 0.00070 18 2PX 0.00001 0.00006 0.00001 -0.00022 -0.00004 19 2PY -0.00001 -0.00001 -0.00002 -0.00026 0.00034 20 2PZ -0.00001 -0.00006 0.00001 -0.00016 -0.00002 21 3S -0.00006 -0.00071 0.00005 0.00538 0.00670 22 3PX 0.00023 0.00043 -0.00006 0.00209 -0.00057 23 3PY 0.00001 0.00004 0.00008 0.00073 -0.00424 24 3PZ 0.00011 0.00031 -0.00005 0.00067 -0.00057 25 4XX 0.00001 0.00008 0.00000 -0.00048 -0.00043 26 4YY 0.00001 0.00007 0.00000 -0.00055 -0.00072 27 4ZZ 0.00002 0.00010 0.00001 -0.00038 -0.00041 28 4XY -0.00001 -0.00004 -0.00001 -0.00011 0.00004 29 4XZ 0.00000 -0.00002 0.00000 -0.00009 -0.00002 30 4YZ 0.00000 -0.00003 0.00000 -0.00004 0.00003 31 3 H 1S -0.00001 -0.00001 0.00000 0.00001 0.00002 32 2S -0.00003 -0.00008 -0.00008 0.00018 0.00065 33 4 C 1S 0.00000 0.00000 0.00000 -0.00003 0.01040 34 2S 0.00001 0.00004 0.00001 -0.00013 -0.00003 35 2PX 0.00001 -0.00002 0.00000 0.00000 -0.00018 36 2PY 0.00000 -0.00002 0.00001 0.00000 -0.00025 37 2PZ -0.00001 0.00000 -0.00001 -0.00001 -0.00009 38 3S -0.00028 -0.00076 -0.00028 0.00117 0.00789 39 3PX 0.00008 -0.00007 0.00004 0.00009 0.00081 40 3PY -0.00015 -0.00039 -0.00021 0.00072 0.00375 41 3PZ 0.00003 -0.00009 0.00000 0.00012 0.00048 42 4XX 0.00002 -0.00002 0.00001 -0.00001 -0.00045 43 4YY 0.00000 -0.00002 0.00000 0.00001 -0.00041 44 4ZZ 0.00001 0.00000 0.00001 -0.00005 -0.00037 45 4XY 0.00000 -0.00001 0.00000 0.00002 -0.00013 46 4XZ 0.00000 -0.00001 0.00000 0.00002 -0.00011 47 4YZ 0.00000 -0.00001 -0.00001 0.00001 -0.00010 48 5 C 1S 0.00000 -0.00001 0.00000 0.00019 0.00027 49 2S -0.00001 -0.00005 0.00002 -0.00010 0.00005 50 2PX 0.00000 -0.00002 0.00000 -0.00006 -0.00003 51 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00003 52 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 53 3S 0.00025 0.00073 -0.00012 -0.00039 -0.00258 54 3PX 0.00006 0.00035 -0.00007 0.00073 0.00023 55 3PY -0.00009 -0.00022 0.00006 0.00089 0.00201 56 3PZ 0.00000 0.00004 -0.00001 0.00024 0.00022 57 4XX 0.00000 -0.00001 0.00000 0.00004 0.00004 58 4YY 0.00000 -0.00001 0.00000 -0.00001 0.00003 59 4ZZ 0.00000 -0.00004 0.00001 -0.00005 0.00001 60 4XY 0.00000 0.00000 0.00000 -0.00003 -0.00001 61 4XZ 0.00000 -0.00001 0.00000 0.00003 0.00002 62 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 63 6 C 1S 0.00000 0.00001 0.00000 -0.00003 -0.00017 64 2S 0.00001 0.00003 0.00000 -0.00011 -0.00022 65 2PX 0.00000 0.00000 0.00000 0.00001 -0.00003 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 68 3S -0.00014 -0.00035 0.00000 0.00147 0.00345 69 3PX -0.00010 -0.00023 0.00001 0.00075 0.00176 70 3PY 0.00003 0.00021 -0.00001 0.00014 -0.00051 71 3PZ -0.00003 -0.00004 0.00000 0.00039 0.00066 72 4XX 0.00000 0.00000 0.00000 0.00002 -0.00003 73 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 74 4ZZ 0.00000 0.00001 0.00000 -0.00002 -0.00007 75 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 77 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00031 79 2S -0.00001 -0.00002 0.00000 0.00002 0.00011 80 2PX 0.00000 0.00001 0.00000 -0.00001 -0.00005 81 2PY 0.00000 0.00000 0.00000 -0.00001 0.00002 82 2PZ 0.00000 0.00001 0.00001 0.00000 -0.00002 83 3S 0.00022 0.00046 0.00011 -0.00065 -0.00360 84 3PX 0.00010 0.00013 0.00006 -0.00038 -0.00155 85 3PY 0.00003 0.00022 0.00001 -0.00030 -0.00143 86 3PZ 0.00002 0.00006 0.00001 -0.00020 -0.00067 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00006 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 89 4ZZ 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0.11633 184 19 H 1S 0.00000 -0.00048 -0.00642 0.21202 185 2S 0.00000 -0.00619 -0.01588 0.09695 0.11677 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.71944 3 2PX 0.73105 4 2PY 0.74670 5 2PZ 0.58739 6 3S 0.46046 7 3PX 0.08442 8 3PY 0.12998 9 3PZ 0.32978 10 4XX -0.00045 11 4YY 0.00215 12 4ZZ -0.01990 13 4XY 0.01242 14 4XZ 0.00643 15 4YZ 0.00641 16 2 C 1S 1.99192 17 2S 0.71486 18 2PX 0.73840 19 2PY 0.74660 20 2PZ 0.60786 21 3S 0.44372 22 3PX 0.11783 23 3PY 0.09505 24 3PZ 0.35705 25 4XX -0.00044 26 4YY 0.00387 27 4ZZ -0.02031 28 4XY 0.01187 29 4XZ 0.00608 30 4YZ 0.00593 31 3 H 1S 0.53216 32 2S 0.32712 33 4 C 1S 1.99189 34 2S 0.71043 35 2PX 0.73529 36 2PY 0.74389 37 2PZ 0.59986 38 3S 0.51816 39 3PX 0.22977 40 3PY 0.23959 41 3PZ 0.39174 42 4XX -0.00249 43 4YY 0.01343 44 4ZZ -0.02027 45 4XY 0.01010 46 4XZ 0.00600 47 4YZ 0.00328 48 5 C 1S 1.99192 49 2S 0.71420 50 2PX 0.72801 51 2PY 0.75797 52 2PZ 0.58201 53 3S 0.52028 54 3PX 0.23911 55 3PY 0.23506 56 3PZ 0.37947 57 4XX -0.00223 58 4YY 0.01462 59 4ZZ -0.02028 60 4XY 0.00914 61 4XZ 0.00616 62 4YZ 0.00343 63 6 C 1S 1.99188 64 2S 0.71009 65 2PX 0.73413 66 2PY 0.75043 67 2PZ 0.59582 68 3S 0.51612 69 3PX 0.25865 70 3PY 0.17149 71 3PZ 0.39533 72 4XX 0.00681 73 4YY 0.00139 74 4ZZ -0.01972 75 4XY 0.01079 76 4XZ 0.00446 77 4YZ 0.00614 78 7 C 1S 1.99192 79 2S 0.71524 80 2PX 0.73876 81 2PY 0.75173 82 2PZ 0.57426 83 3S 0.52284 84 3PX 0.24071 85 3PY 0.19477 86 3PZ 0.38042 87 4XX 0.00205 88 4YY 0.00410 89 4ZZ -0.01991 90 4XY 0.01291 91 4XZ 0.00499 92 4YZ 0.00605 93 8 H 1S 0.53226 94 2S 0.32465 95 9 H 1S 0.53179 96 2S 0.32487 97 10 H 1S 0.53216 98 2S 0.32202 99 11 S 1S 1.99864 100 2S 1.98944 101 2PX 1.98777 102 2PY 1.98888 103 2PZ 1.98889 104 3S 1.46855 105 3PX 0.79309 106 3PY 0.88898 107 3PZ 0.88305 108 4S 0.41203 109 4PX 0.13149 110 4PY 0.14405 111 4PZ 0.22818 112 5XX 0.02773 113 5YY 0.02394 114 5ZZ 0.01166 115 5XY 0.08874 116 5XZ 0.07205 117 5YZ 0.05273 118 12 O 1S 1.99278 119 2S 0.92830 120 2PX 0.88092 121 2PY 1.02995 122 2PZ 0.92173 123 3S 1.00552 124 3PX 0.49485 125 3PY 0.70019 126 3PZ 0.56913 127 4XX 0.00757 128 4YY -0.01183 129 4ZZ -0.00042 130 4XY 0.00522 131 4XZ 0.00780 132 4YZ 0.00283 133 13 O 1S 1.99280 134 2S 0.93480 135 2PX 0.95493 136 2PY 0.92763 137 2PZ 0.92763 138 3S 1.00418 139 3PX 0.61935 140 3PY 0.49501 141 3PZ 0.64246 142 4XX -0.00521 143 4YY 0.00750 144 4ZZ -0.00852 145 4XY 0.00734 146 4XZ 0.00211 147 4YZ 0.00696 148 14 C 1S 1.99211 149 2S 0.72229 150 2PX 0.70763 151 2PY 0.76068 152 2PZ 0.53581 153 3S 0.65207 154 3PX 0.29034 155 3PY 0.29985 156 3PZ 0.36278 157 4XX 0.00194 158 4YY 0.01186 159 4ZZ -0.01893 160 4XY 0.00680 161 4XZ 0.00772 162 4YZ 0.00293 163 15 H 1S 0.52847 164 2S 0.28089 165 16 H 1S 0.52783 166 2S 0.29468 167 17 C 1S 1.99214 168 2S 0.69009 169 2PX 0.70150 170 2PY 0.73132 171 2PZ 0.61751 172 3S 0.72962 173 3PX 0.31045 174 3PY 0.36522 175 3PZ 0.42467 176 4XX -0.00304 177 4YY 0.01021 178 4ZZ -0.01251 179 4XY 0.00654 180 4XZ 0.00724 181 4YZ 0.00363 182 18 H 1S 0.52148 183 2S 0.26856 184 19 H 1S 0.52524 185 2S 0.29909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718344 0.452372 -0.039153 0.453441 -0.020768 -0.036055 2 C 0.452372 4.660945 0.005009 -0.014768 0.435758 -0.016073 3 H -0.039153 0.005009 0.584464 0.356388 0.000375 0.004516 4 C 0.453441 -0.014768 0.356388 5.008752 -0.058706 -0.026260 5 C -0.020768 0.435758 0.000375 -0.058706 5.010434 0.560173 6 C -0.036055 -0.016073 0.004516 -0.026260 0.560173 4.888439 7 C -0.015464 -0.036589 -0.043051 0.554265 -0.024261 0.475217 8 H 0.004592 -0.040457 0.000017 0.000403 0.356003 -0.041787 9 H 0.000769 0.003450 -0.000171 0.004273 -0.036462 0.359389 10 H 0.003642 0.000807 -0.005782 -0.037092 0.004419 -0.041207 11 S -0.032030 -0.002088 0.000014 -0.001314 0.000253 -0.000018 12 O 0.001561 0.000341 0.000001 -0.000008 0.000000 0.000000 13 O 0.000551 -0.009768 -0.000004 -0.000259 -0.001060 -0.000034 14 C -0.058306 0.500032 -0.000152 0.011473 -0.076156 0.007997 15 H -0.011556 -0.016750 -0.000005 -0.000132 0.004807 -0.000215 16 H 0.004479 -0.023316 0.000002 -0.000185 -0.007070 0.000179 17 C 0.403308 -0.077512 -0.009989 -0.077547 0.011351 -0.000470 18 H -0.018729 -0.004871 0.000044 0.003321 -0.000037 0.000011 19 H -0.022685 0.003777 0.006756 -0.005360 -0.000166 0.000015 7 8 9 10 11 12 1 C -0.015464 0.004592 0.000769 0.003642 -0.032030 0.001561 2 C -0.036589 -0.040457 0.003450 0.000807 -0.002088 0.000341 3 H -0.043051 0.000017 -0.000171 -0.005782 0.000014 0.000001 4 C 0.554265 0.000403 0.004273 -0.037092 -0.001314 -0.000008 5 C -0.024261 0.356003 -0.036462 0.004419 0.000253 0.000000 6 C 0.475217 -0.041787 0.359389 -0.041207 -0.000018 0.000000 7 C 4.881946 0.004578 -0.041090 0.357673 0.000111 0.000000 8 H 0.004578 0.581901 -0.005584 -0.000180 -0.000001 0.000000 9 H -0.041090 -0.005584 0.576963 -0.004662 0.000000 0.000000 10 H 0.357673 -0.000180 -0.004662 0.576772 0.000000 0.000000 11 S 0.000111 -0.000001 0.000000 0.000000 14.747551 0.245536 12 O 0.000000 0.000000 0.000000 0.000000 0.245536 8.337516 13 O 0.000054 0.000007 0.000000 0.000000 0.180641 -0.039665 14 C -0.000400 -0.009202 -0.000209 0.000008 -0.008420 -0.000890 15 H 0.000011 0.000025 0.000002 0.000000 0.001489 0.003374 16 H 0.000017 0.006725 -0.000014 0.000000 0.000064 -0.000015 17 C 0.007850 -0.000130 0.000008 -0.000203 0.075870 -0.020480 18 H -0.000204 -0.000005 0.000000 0.000002 -0.022054 0.006615 19 H 0.000178 0.000002 0.000000 -0.000014 -0.005705 0.000674 13 14 15 16 17 18 1 C 0.000551 -0.058306 -0.011556 0.004479 0.403308 -0.018729 2 C -0.009768 0.500032 -0.016750 -0.023316 -0.077512 -0.004871 3 H -0.000004 -0.000152 -0.000005 0.000002 -0.009989 0.000044 4 C -0.000259 0.011473 -0.000132 -0.000185 -0.077547 0.003321 5 C -0.001060 -0.076156 0.004807 -0.007070 0.011351 -0.000037 6 C -0.000034 0.007997 -0.000215 0.000179 -0.000470 0.000011 7 C 0.000054 -0.000400 0.000011 0.000017 0.007850 -0.000204 8 H 0.000007 -0.009202 0.000025 0.006725 -0.000130 -0.000005 9 H 0.000000 -0.000209 0.000002 -0.000014 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000203 0.000002 11 S 0.180641 -0.008420 0.001489 0.000064 0.075870 -0.022054 12 O -0.039665 -0.000890 0.003374 -0.000015 -0.020480 0.006615 13 O 8.370069 0.029163 -0.009096 0.000327 -0.009721 -0.002725 14 C 0.029163 5.268799 0.350331 0.355978 -0.038678 0.004136 15 H -0.009096 0.350331 0.514054 -0.035243 0.002510 0.005780 16 H 0.000327 0.355978 -0.035243 0.520371 0.000331 -0.000119 17 C -0.009721 -0.038678 0.002510 0.000331 5.614795 0.340991 18 H -0.002725 0.004136 0.005780 -0.000119 0.340991 0.506842 19 H 0.000482 0.000378 -0.000031 0.000000 0.352305 -0.028963 19 1 C -0.022685 2 C 0.003777 3 H 0.006756 4 C -0.005360 5 C -0.000166 6 C 0.000015 7 C 0.000178 8 H 0.000002 9 H 0.000000 10 H -0.000014 11 S -0.005705 12 O 0.000674 13 O 0.000482 14 C 0.000378 15 H -0.000031 16 H 0.000000 17 C 0.352305 18 H -0.028963 19 H 0.522692 Mulliken charges: 1 1 C 0.211688 2 C 0.179703 3 H 0.140721 4 C -0.170687 5 C -0.158887 6 C -0.133817 7 C -0.120842 8 H 0.143093 9 H 0.143337 10 H 0.145817 11 S 0.820104 12 O -0.534560 13 O -0.508961 14 C -0.335883 15 H 0.190645 16 H 0.177490 17 C -0.574590 18 H 0.209966 19 H 0.175664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211688 2 C 0.179703 4 C -0.029966 5 C -0.015793 6 C 0.009520 7 C 0.024975 11 S 0.820104 12 O -0.534560 13 O -0.508961 14 C 0.032251 17 C -0.188961 APT charges: 1 1 C 0.246604 2 C -0.118513 3 H 0.021636 4 C -0.165629 5 C 0.021457 6 C -0.070160 7 C 0.168615 8 H 0.024682 9 H 0.021397 10 H 0.020815 11 S 1.025159 12 O -0.709565 13 O -0.424417 14 C 0.101732 15 H 0.044708 16 H 0.042505 17 C -0.336582 18 H 0.049800 19 H 0.035757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.246604 2 C -0.118513 4 C -0.143993 5 C 0.046138 6 C -0.048764 7 C 0.189430 11 S 1.025159 12 O -0.709565 13 O -0.424417 14 C 0.188945 17 C -0.251025 Electronic spatial extent (au): = 2020.6804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= -1.6060 XZ= 1.7826 YZ= 3.0446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= -1.6060 XZ= 1.7826 YZ= 3.0446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.3517 YYY= 4.5759 ZZZ= -3.3275 XYY= -1.5652 XXY= -0.2721 XXZ= -21.7577 XZZ= 14.7865 YZZ= 0.2539 YYZ= 2.5114 XYZ= 2.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7844 YYYY= -492.4654 ZZZZ= -239.6347 XXXY= 13.2120 XXXZ= 5.0130 YYYX= -5.7597 YYYZ= 4.4157 ZZZX= -1.8083 ZZZY= 0.5147 XXYY= -378.8210 XXZZ= -344.1572 YYZZ= -136.9999 XXYZ= 8.3584 YYXZ= 9.1056 ZZXY= -0.2315 N-N= 6.798429513057D+02 E-N=-3.376456579246D+03 KE= 8.524850605966D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.021162 120.980761 2 O -19.155521 29.029727 3 O -19.134278 29.030086 4 O -10.233634 15.882283 5 O -10.229659 15.882011 6 O -10.222102 15.881424 7 O -10.216900 15.879811 8 O -10.214115 15.879560 9 O -10.211362 15.882435 10 O -10.210067 15.880709 11 O -10.209763 15.881648 12 O -8.060532 18.517459 13 O -6.024711 17.500741 14 O -6.023456 17.523375 15 O -6.019447 17.523234 16 O -1.065347 2.707462 17 O -0.974771 2.912000 18 O -0.881390 1.489825 19 O -0.802936 1.557540 20 O -0.791372 1.575215 21 O -0.718979 1.612735 22 O -0.676347 1.472987 23 O -0.615362 1.413110 24 O -0.604769 2.433647 25 O -0.579807 1.980447 26 O -0.524795 1.081760 27 O -0.506267 1.173541 28 O -0.484513 1.382120 29 O -0.446962 1.611406 30 O -0.443224 1.404982 31 O -0.441541 1.434839 32 O -0.434223 2.139795 33 O -0.426848 1.722900 34 O -0.426018 1.509085 35 O -0.408445 1.521233 36 O -0.381493 1.245981 37 O -0.371518 1.465878 38 O -0.357087 1.392499 39 O -0.320563 1.763798 40 O -0.302514 1.542242 41 O -0.292878 2.294322 42 O -0.284453 1.654269 43 O -0.267666 2.039731 44 O -0.214780 1.551921 45 V -0.101960 1.686146 46 V -0.052036 2.075311 47 V 0.006110 1.477177 48 V 0.027502 1.689098 49 V 0.081715 0.966507 50 V 0.092904 1.449831 51 V 0.097590 2.030504 52 V 0.106993 1.232800 53 V 0.108680 1.771950 54 V 0.140755 1.112330 55 V 0.152633 1.582441 56 V 0.156277 1.292188 57 V 0.163393 1.217119 58 V 0.187998 1.243210 59 V 0.206813 1.354815 60 V 0.235466 1.789219 61 V 0.266024 1.646795 62 V 0.296638 1.810200 63 V 0.302838 1.635405 64 V 0.316604 1.635344 65 V 0.331434 1.681999 66 V 0.376022 2.481001 67 V 0.386455 1.773985 68 V 0.421765 2.643294 69 V 0.451571 2.221554 70 V 0.469123 1.779355 71 V 0.479686 2.675050 72 V 0.483682 1.890319 73 V 0.504135 1.942889 74 V 0.519008 2.128430 75 V 0.549867 2.056738 76 V 0.557115 2.066514 77 V 0.571174 2.190682 78 V 0.573784 1.792122 79 V 0.589606 2.294211 80 V 0.603960 2.014609 81 V 0.610678 2.182865 82 V 0.618065 2.291690 83 V 0.639543 2.403887 84 V 0.644433 2.343977 85 V 0.649649 2.409023 86 V 0.672568 2.495121 87 V 0.681817 2.314432 88 V 0.709056 2.491948 89 V 0.740848 2.337703 90 V 0.784085 2.653758 91 V 0.803047 2.623862 92 V 0.811701 2.667913 93 V 0.818498 2.717762 94 V 0.822521 2.689058 95 V 0.833052 2.625256 96 V 0.849803 2.736561 97 V 0.853014 2.675384 98 V 0.877146 2.551964 99 V 0.901124 2.670516 100 V 0.916431 2.712909 101 V 0.926139 2.680883 102 V 0.938343 2.633908 103 V 0.967351 2.694506 104 V 0.998661 2.626629 105 V 1.013453 2.605670 106 V 1.018922 2.837703 107 V 1.022459 2.784023 108 V 1.051109 2.804146 109 V 1.056654 3.047128 110 V 1.077433 2.859711 111 V 1.104662 2.504967 112 V 1.122231 2.555868 113 V 1.161745 2.881584 114 V 1.175891 3.003088 115 V 1.196613 2.576484 116 V 1.220862 3.010472 117 V 1.244782 2.435688 118 V 1.277434 2.821120 119 V 1.316722 2.765596 120 V 1.324583 2.908417 121 V 1.356303 2.568680 122 V 1.380607 2.549598 123 V 1.420563 2.660973 124 V 1.435376 2.642646 125 V 1.463547 2.644343 126 V 1.469934 2.710262 127 V 1.472136 2.713405 128 V 1.516989 2.765448 129 V 1.671164 2.885923 130 V 1.685733 2.896188 131 V 1.729141 3.041459 132 V 1.746074 3.069814 133 V 1.795425 2.945243 134 V 1.810934 2.874793 135 V 1.826866 2.960398 136 V 1.833656 2.890104 137 V 1.852151 3.213704 138 V 1.881257 3.122458 139 V 1.896410 3.125647 140 V 1.908824 3.226385 141 V 1.915890 3.321424 142 V 1.931828 3.418171 143 V 1.960803 3.431628 144 V 1.963319 3.343967 145 V 1.994616 3.344271 146 V 2.028210 3.438095 147 V 2.044788 3.326492 148 V 2.061510 3.368943 149 V 2.076616 3.423003 150 V 2.094218 3.420663 151 V 2.147833 3.552941 152 V 2.180468 3.597877 153 V 2.200750 3.448104 154 V 2.221895 3.595387 155 V 2.238845 3.566284 156 V 2.270560 3.564059 157 V 2.304920 3.804940 158 V 2.316435 3.627442 159 V 2.334514 3.721943 160 V 2.366235 3.800265 161 V 2.490621 4.154168 162 V 2.539368 3.878507 163 V 2.593295 4.134658 164 V 2.613837 3.938794 165 V 2.635292 4.404927 166 V 2.700531 4.678721 167 V 2.711563 4.701301 168 V 2.755404 4.562849 169 V 2.788374 4.700408 170 V 2.799014 4.715078 171 V 2.815772 4.782631 172 V 2.943172 4.760832 173 V 3.128348 4.962667 174 V 3.368549 5.223698 175 V 3.690602 10.065291 176 V 3.899651 10.532532 177 V 3.961044 12.615238 178 V 4.063468 10.200467 179 V 4.114804 10.207341 180 V 4.118665 10.242748 181 V 4.215633 10.195446 182 V 4.267482 10.451345 183 V 4.362625 10.191076 184 V 4.403353 10.231454 185 V 4.711963 10.450602 Total kinetic energy from orbitals= 8.524850605966D+02 Exact polarizability: 185.232 -5.952 117.196 9.124 3.527 64.860 Approx polarizability: 367.019 -24.953 233.694 13.758 3.514 117.127 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 --- -198.6450 -1.9932 -0.0026 -0.0025 -0.0019 2.3265 Low frequencies --- 2.5378 69.0434 92.4677 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 61.7422013 12.6814153 15.5603878 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 -- -198.6450 69.0433 92.4676 Red. masses -- 7.3821 8.2191 7.2049 Frc consts -- 0.1716 0.0231 0.0363 IR Inten -- 25.3603 2.4767 1.6643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.07 0.00 -0.07 -0.09 -0.04 0.01 -0.16 2 6 -0.05 0.05 0.09 0.06 -0.05 -0.01 -0.06 0.01 -0.15 3 1 -0.01 -0.01 -0.02 -0.09 0.00 -0.20 -0.08 -0.01 -0.02 4 6 -0.02 -0.01 -0.03 -0.06 0.01 -0.11 -0.09 -0.01 -0.01 5 6 -0.08 0.01 0.03 0.02 0.03 0.14 -0.13 -0.02 -0.01 6 6 -0.02 0.01 -0.03 -0.05 0.09 0.16 -0.20 -0.05 0.19 7 6 0.01 -0.02 -0.06 -0.08 0.08 0.02 -0.18 -0.04 0.19 8 1 -0.11 0.01 0.06 0.05 0.03 0.23 -0.15 -0.02 -0.01 9 1 -0.01 -0.01 -0.08 -0.07 0.14 0.27 -0.28 -0.07 0.35 10 1 0.03 -0.01 -0.10 -0.12 0.13 0.02 -0.24 -0.06 0.35 11 16 0.14 0.01 -0.13 0.09 -0.02 0.04 0.16 0.04 0.01 12 8 0.05 -0.01 -0.03 -0.10 0.37 0.26 0.08 -0.16 0.13 13 8 0.22 -0.08 -0.24 -0.07 -0.19 -0.29 0.27 0.11 0.07 14 6 -0.25 0.10 0.28 0.12 -0.10 -0.09 -0.08 0.03 -0.14 15 1 -0.04 0.08 -0.06 0.20 -0.15 -0.24 -0.09 0.05 -0.12 16 1 -0.37 0.11 0.46 0.13 -0.09 -0.02 -0.11 0.03 -0.14 17 6 -0.22 -0.06 0.30 -0.04 -0.15 -0.07 -0.02 0.03 -0.19 18 1 -0.02 0.07 0.03 -0.05 -0.22 -0.02 -0.04 0.03 -0.17 19 1 -0.18 -0.05 0.28 -0.09 -0.15 -0.16 -0.01 0.03 -0.18 4 5 6 A A A Frequencies -- 113.9740 191.0555 230.3774 Red. masses -- 4.6750 10.5993 4.9305 Frc consts -- 0.0358 0.2280 0.1542 IR Inten -- 7.6451 0.5770 12.7382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.06 -0.09 0.00 -0.01 -0.05 -0.04 0.12 2 6 0.04 -0.08 -0.03 -0.09 -0.01 -0.02 0.02 -0.03 0.01 3 1 -0.30 -0.08 0.33 -0.08 0.03 -0.20 0.03 -0.02 -0.13 4 6 -0.18 -0.06 0.18 -0.08 0.03 -0.11 0.01 -0.03 -0.05 5 6 0.13 0.00 -0.18 -0.10 0.02 0.05 -0.02 -0.03 0.13 6 6 0.06 0.05 -0.12 -0.12 0.05 0.04 -0.01 -0.01 0.08 7 6 -0.12 0.01 0.11 -0.08 0.06 -0.10 0.05 -0.01 -0.14 8 1 0.25 0.01 -0.32 -0.10 0.03 0.12 -0.05 -0.03 0.22 9 1 0.12 0.11 -0.23 -0.15 0.06 0.11 -0.03 0.00 0.15 10 1 -0.20 0.05 0.21 -0.06 0.07 -0.18 0.11 0.02 -0.31 11 16 0.06 0.10 -0.06 0.13 -0.06 0.12 -0.02 0.07 -0.05 12 8 0.02 0.09 -0.02 0.46 0.19 -0.35 -0.07 -0.08 0.03 13 8 -0.01 0.09 0.07 -0.14 -0.16 0.22 0.07 0.15 0.02 14 6 0.07 -0.13 0.04 -0.01 -0.04 -0.13 0.15 -0.05 -0.30 15 1 -0.02 -0.17 0.16 -0.08 -0.03 -0.01 0.16 0.01 -0.29 16 1 0.15 -0.12 0.00 0.06 -0.05 -0.22 0.20 -0.07 -0.46 17 6 -0.10 -0.16 0.03 -0.12 -0.01 0.14 -0.14 -0.07 0.26 18 1 0.03 -0.15 -0.08 -0.21 0.01 0.20 -0.06 0.00 0.15 19 1 -0.12 -0.17 0.01 -0.14 -0.01 0.20 -0.10 -0.06 0.25 7 8 9 A A A Frequencies -- 290.2377 357.4563 387.8851 Red. masses -- 4.3588 10.4299 2.6056 Frc consts -- 0.2163 0.7852 0.2310 IR Inten -- 3.6625 48.3391 2.8281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.13 -0.05 -0.10 -0.03 0.05 -0.01 0.02 2 6 -0.11 0.00 0.18 0.02 -0.10 0.02 0.05 0.02 0.03 3 1 -0.15 0.00 0.32 -0.18 -0.09 0.06 0.02 0.03 0.00 4 6 -0.11 0.01 0.22 -0.10 -0.08 0.01 0.02 0.03 0.00 5 6 -0.12 -0.01 0.19 0.04 -0.04 0.05 0.04 -0.03 0.01 6 6 0.02 0.01 -0.18 0.03 0.02 -0.05 0.03 0.00 0.00 7 6 0.02 0.02 -0.13 -0.07 0.01 -0.01 0.02 0.00 0.02 8 1 -0.17 -0.01 0.30 0.08 -0.03 0.08 0.05 -0.03 -0.02 9 1 0.11 0.02 -0.38 0.08 0.09 -0.11 0.04 0.02 -0.01 10 1 0.11 0.01 -0.30 -0.13 0.05 0.02 0.02 -0.01 0.04 11 16 0.07 -0.02 -0.02 -0.22 0.01 0.26 -0.03 0.01 0.04 12 8 0.03 0.00 0.03 0.13 0.07 -0.21 0.02 0.00 -0.02 13 8 0.03 -0.02 -0.03 0.36 0.18 -0.31 0.00 0.00 0.02 14 6 -0.01 0.00 -0.09 0.03 -0.10 0.01 -0.10 0.21 -0.07 15 1 0.04 0.03 -0.16 0.15 -0.12 -0.21 -0.01 0.44 -0.11 16 1 0.01 -0.02 -0.21 -0.09 -0.08 0.24 -0.33 0.16 -0.22 17 6 0.08 0.04 -0.20 0.04 0.04 -0.03 -0.03 -0.25 -0.05 18 1 0.12 -0.04 -0.18 -0.25 -0.02 0.27 0.08 -0.49 0.03 19 1 0.07 0.04 -0.28 0.23 0.07 -0.17 -0.20 -0.27 -0.33 10 11 12 A A A Frequencies -- 418.9830 473.0909 488.1962 Red. masses -- 2.5534 3.1778 7.3916 Frc consts -- 0.2641 0.4190 1.0380 IR Inten -- 2.2405 3.6709 19.0951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.01 -0.03 -0.01 0.18 0.00 0.04 -0.16 2 6 -0.03 0.15 0.00 -0.14 -0.04 0.22 0.03 0.05 0.05 3 1 0.20 0.08 0.08 0.19 0.08 -0.49 -0.01 -0.04 0.13 4 6 0.06 0.05 0.03 0.09 0.06 -0.14 -0.01 -0.04 -0.06 5 6 -0.09 0.02 -0.04 0.00 0.01 -0.14 0.00 -0.01 0.11 6 6 -0.01 -0.10 -0.01 -0.07 0.03 0.01 0.12 -0.04 -0.12 7 6 0.03 -0.10 0.01 -0.03 0.04 0.11 -0.06 -0.07 0.09 8 1 -0.22 0.00 -0.09 0.21 0.04 -0.49 -0.09 -0.02 0.14 9 1 -0.04 -0.17 -0.01 0.00 0.01 -0.19 0.18 0.00 -0.25 10 1 0.08 -0.15 0.02 0.03 0.00 0.06 -0.20 -0.06 0.35 11 16 -0.02 -0.02 0.01 0.02 0.02 0.01 0.06 0.19 0.09 12 8 0.01 0.04 -0.02 0.02 -0.04 0.01 0.15 -0.30 0.05 13 8 0.05 0.01 -0.01 -0.01 0.00 -0.07 -0.29 -0.04 -0.21 14 6 0.15 -0.04 0.05 -0.03 -0.08 -0.04 0.09 0.02 -0.02 15 1 0.06 -0.34 0.07 -0.05 -0.08 0.00 0.22 -0.03 -0.26 16 1 0.44 0.02 0.16 0.11 -0.10 -0.28 0.01 0.05 0.23 17 6 -0.12 -0.08 -0.05 0.07 0.00 -0.01 -0.10 0.02 0.03 18 1 0.03 -0.36 0.03 0.07 -0.14 0.09 -0.25 -0.03 0.19 19 1 -0.36 -0.11 -0.27 0.09 0.01 -0.22 -0.03 0.04 -0.11 13 14 15 A A A Frequencies -- 505.9479 518.0653 596.8501 Red. masses -- 4.0802 3.8536 6.2916 Frc consts -- 0.6154 0.6094 1.3205 IR Inten -- 7.3134 3.7626 2.1658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.12 -0.18 0.00 0.11 0.15 0.05 0.04 2 6 0.00 0.03 0.20 0.09 0.05 0.07 0.16 0.00 0.04 3 1 0.07 -0.04 -0.14 0.07 -0.04 -0.18 -0.14 0.28 0.01 4 6 0.00 -0.05 -0.16 -0.12 -0.07 -0.01 -0.11 0.28 -0.04 5 6 0.04 -0.03 0.11 0.16 -0.06 -0.08 -0.02 -0.30 0.00 6 6 0.14 -0.04 -0.12 0.04 -0.08 0.18 -0.24 -0.07 -0.13 7 6 -0.12 -0.09 0.14 -0.07 -0.11 -0.14 -0.26 -0.03 -0.10 8 1 0.03 -0.04 -0.03 0.12 -0.07 -0.26 -0.05 -0.31 0.06 9 1 0.28 0.04 -0.38 0.05 0.04 0.29 -0.17 0.20 -0.07 10 1 -0.27 -0.05 0.38 -0.01 0.00 -0.47 -0.12 -0.25 0.02 11 16 -0.01 -0.07 -0.05 0.02 0.01 0.01 0.00 0.00 -0.01 12 8 -0.06 0.11 -0.01 0.03 -0.02 0.00 -0.01 -0.01 0.01 13 8 0.08 0.01 0.12 -0.02 -0.02 -0.05 0.00 0.01 -0.01 14 6 0.07 0.08 -0.04 0.07 0.13 0.07 0.15 0.08 0.08 15 1 0.21 0.22 -0.21 0.00 0.29 0.27 0.14 0.06 0.11 16 1 -0.05 0.05 -0.13 0.04 0.08 -0.19 0.17 0.09 0.10 17 6 -0.09 0.08 0.00 -0.08 0.10 -0.12 0.17 -0.03 0.11 18 1 -0.20 0.22 -0.01 -0.07 0.21 -0.21 0.14 0.00 0.12 19 1 0.01 0.10 0.11 0.03 0.12 -0.05 0.19 -0.03 0.14 16 17 18 A A A Frequencies -- 701.3168 759.4380 765.5623 Red. masses -- 1.1082 3.5013 3.3175 Frc consts -- 0.3212 1.1898 1.1456 IR Inten -- 12.7407 3.1080 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.06 -0.11 0.21 0.09 -0.09 -0.12 2 6 -0.01 0.00 0.00 0.07 0.10 -0.19 -0.07 0.11 0.18 3 1 -0.06 -0.02 0.11 0.10 -0.13 -0.57 -0.33 -0.22 0.39 4 6 0.02 -0.01 -0.04 -0.03 -0.14 -0.08 -0.05 -0.16 0.00 5 6 0.00 0.01 0.01 -0.12 0.12 0.05 -0.07 0.13 -0.12 6 6 0.03 0.00 -0.05 0.01 0.02 -0.10 -0.08 0.01 0.05 7 6 0.00 0.00 0.01 -0.09 -0.04 0.10 0.01 -0.01 -0.12 8 1 -0.13 -0.01 0.32 -0.25 0.10 0.13 -0.14 0.13 -0.22 9 1 -0.07 -0.01 0.19 0.02 -0.06 -0.21 -0.18 -0.11 0.17 10 1 -0.10 -0.01 0.22 -0.07 0.06 -0.15 -0.16 0.04 0.13 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.01 0.00 -0.04 -0.01 -0.01 0.01 0.00 -0.01 0.01 14 6 -0.01 0.01 0.03 0.07 0.10 0.02 0.09 0.09 0.02 15 1 -0.29 0.09 0.54 0.03 -0.04 0.03 0.18 0.03 -0.15 16 1 0.26 -0.06 -0.55 0.14 0.16 0.26 0.26 0.11 -0.07 17 6 0.00 -0.01 0.00 0.11 -0.05 0.01 0.11 -0.07 0.06 18 1 0.03 0.03 -0.05 0.22 0.01 -0.12 -0.03 0.01 0.13 19 1 0.00 -0.01 0.04 0.26 -0.03 0.01 0.34 -0.04 -0.01 19 20 21 A A A Frequencies -- 767.2641 836.5756 875.1862 Red. masses -- 1.3453 1.3063 1.4952 Frc consts -- 0.4666 0.5386 0.6748 IR Inten -- 16.2422 4.1547 0.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.10 -0.01 -0.01 0.03 -0.04 -0.01 0.09 2 6 -0.01 0.01 0.01 0.00 0.00 0.06 0.03 0.00 -0.05 3 1 0.10 0.01 -0.23 0.05 0.02 -0.09 -0.24 -0.05 0.53 4 6 -0.01 -0.01 0.05 0.02 0.01 0.00 0.05 0.00 -0.10 5 6 -0.04 0.01 0.05 0.01 -0.01 -0.07 -0.03 -0.02 0.07 6 6 -0.04 0.00 0.03 -0.02 0.01 -0.06 -0.04 0.00 0.04 7 6 0.00 0.01 0.03 0.03 0.02 0.02 0.05 0.02 -0.06 8 1 0.11 0.02 -0.30 -0.13 -0.02 0.27 0.19 0.00 -0.40 9 1 0.14 0.00 -0.41 -0.21 -0.05 0.36 0.08 0.01 -0.27 10 1 0.17 0.02 -0.33 0.02 -0.03 0.15 -0.14 -0.03 0.43 11 16 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.01 12 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 15 1 -0.11 0.03 0.23 0.18 0.03 -0.25 -0.02 0.00 0.04 16 1 0.14 -0.01 -0.20 -0.09 0.00 0.14 -0.02 0.02 0.09 17 6 0.00 -0.06 -0.02 -0.03 -0.04 -0.07 -0.02 -0.01 -0.04 18 1 0.08 0.19 -0.26 0.14 0.26 -0.44 0.15 0.11 -0.27 19 1 -0.13 -0.09 0.47 -0.14 -0.07 0.49 -0.04 -0.01 0.13 22 23 24 A A A Frequencies -- 882.7107 934.0576 962.0733 Red. masses -- 3.2202 1.5450 1.2827 Frc consts -- 1.4783 0.7942 0.6995 IR Inten -- 6.0558 130.2999 19.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.03 0.04 0.01 -0.01 -0.02 -0.01 0.04 2 6 -0.10 0.04 0.00 0.02 0.01 -0.03 0.02 -0.01 -0.05 3 1 0.01 0.10 0.10 -0.02 0.02 0.07 0.00 0.01 0.06 4 6 -0.07 0.09 -0.04 -0.01 0.03 -0.01 0.01 0.01 -0.01 5 6 0.05 0.10 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 6 6 0.21 -0.06 0.08 0.01 0.01 0.03 -0.01 -0.01 0.03 7 6 -0.16 -0.13 -0.10 -0.02 -0.03 0.01 0.00 -0.01 -0.01 8 1 -0.05 0.08 -0.08 -0.03 -0.01 0.10 -0.06 0.01 0.08 9 1 0.23 0.10 0.20 0.08 0.06 -0.12 0.06 -0.01 -0.16 10 1 -0.33 -0.01 0.02 0.06 -0.04 -0.13 -0.02 -0.01 0.04 11 16 0.00 0.00 0.01 -0.02 0.05 0.02 0.00 0.01 -0.01 12 8 0.01 0.00 0.00 -0.03 -0.01 -0.03 -0.01 0.00 0.00 13 8 0.00 0.02 -0.01 0.04 -0.11 0.04 0.00 -0.01 0.01 14 6 -0.12 -0.05 -0.07 -0.05 -0.03 0.05 -0.03 0.00 0.10 15 1 -0.19 -0.32 -0.09 0.17 -0.10 -0.36 0.29 0.04 -0.42 16 1 0.03 0.00 0.15 0.21 -0.07 -0.36 0.15 -0.07 -0.44 17 6 0.14 -0.05 0.03 -0.05 0.00 0.04 0.05 0.01 -0.06 18 1 0.37 -0.09 -0.13 0.34 0.15 -0.41 -0.32 -0.11 0.36 19 1 -0.21 -0.12 0.41 0.30 0.07 -0.37 -0.28 -0.06 0.35 25 26 27 A A A Frequencies -- 974.0470 987.1560 996.8120 Red. masses -- 1.3576 1.7179 1.7307 Frc consts -- 0.7589 0.9863 1.0132 IR Inten -- 6.4525 2.0004 0.9154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.04 0.00 -0.03 -0.06 0.01 2 6 -0.01 0.00 0.02 0.05 -0.06 0.00 0.00 0.00 -0.02 3 1 -0.19 -0.03 0.39 0.15 0.03 0.06 -0.01 0.17 0.04 4 6 0.03 0.01 -0.07 0.01 0.00 0.00 -0.01 0.17 0.01 5 6 0.04 0.01 -0.10 -0.05 0.14 0.00 -0.04 0.07 0.00 6 6 -0.02 -0.01 0.07 -0.04 0.03 -0.01 0.08 -0.08 0.02 7 6 -0.02 0.00 0.06 -0.04 -0.10 -0.03 0.01 0.01 0.01 8 1 -0.26 -0.02 0.54 0.01 0.15 -0.04 -0.16 0.05 -0.15 9 1 0.19 0.01 -0.44 -0.06 -0.03 -0.03 0.02 -0.23 0.03 10 1 0.14 0.03 -0.34 -0.01 -0.16 0.00 0.08 -0.07 0.02 11 16 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 13 8 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 14 6 0.02 0.00 -0.03 0.07 -0.10 0.04 0.02 -0.03 0.00 15 1 -0.05 0.03 0.09 0.21 0.55 0.11 0.02 0.13 0.07 16 1 -0.11 0.01 0.16 -0.55 -0.23 -0.17 -0.13 -0.05 -0.01 17 6 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 -0.10 -0.03 18 1 0.01 0.02 -0.03 0.23 -0.08 -0.09 -0.48 0.33 0.05 19 1 -0.01 -0.01 0.05 -0.13 0.01 -0.12 0.63 0.00 0.02 28 29 30 A A A Frequencies -- 1000.7892 1019.9013 1057.2874 Red. masses -- 1.3009 3.7433 1.7806 Frc consts -- 0.7677 2.2942 1.1728 IR Inten -- 0.9688 44.7814 1.9626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 0.00 0.00 3 1 0.20 0.04 -0.42 0.04 -0.01 0.11 0.38 0.04 0.20 4 6 -0.03 0.00 0.07 0.01 -0.01 -0.01 0.07 -0.02 0.03 5 6 0.02 0.00 -0.05 0.00 0.03 -0.01 0.05 0.05 0.02 6 6 -0.03 0.00 0.08 -0.03 0.04 -0.01 -0.09 0.12 -0.03 7 6 0.04 0.01 -0.10 -0.02 -0.05 0.00 -0.04 -0.15 -0.02 8 1 -0.14 -0.01 0.30 0.02 0.04 0.05 0.35 0.11 0.17 9 1 0.19 0.03 -0.44 -0.01 0.07 -0.02 -0.02 0.38 0.01 10 1 -0.24 -0.04 0.58 0.04 -0.09 -0.06 0.13 -0.36 0.01 11 16 0.00 0.00 0.00 0.01 0.14 0.03 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 -0.15 -0.02 -0.11 0.02 0.00 0.01 13 8 0.00 -0.01 0.00 0.12 -0.25 0.06 -0.02 0.03 -0.01 14 6 0.01 0.00 -0.01 0.05 -0.02 -0.10 -0.05 0.03 -0.02 15 1 -0.04 0.00 0.06 -0.26 0.08 0.46 -0.10 -0.21 -0.04 16 1 -0.03 0.00 0.05 -0.25 0.00 0.32 0.20 0.08 0.06 17 6 -0.01 -0.01 0.01 0.04 0.02 -0.06 -0.03 -0.05 -0.03 18 1 0.01 0.03 -0.03 -0.32 -0.09 0.33 -0.28 0.16 0.03 19 1 0.07 0.01 -0.04 -0.23 -0.04 0.26 0.28 0.00 0.04 31 32 33 A A A Frequencies -- 1187.7192 1202.5560 1216.6150 Red. masses -- 1.3720 1.0999 12.8361 Frc consts -- 1.1403 0.9371 11.1941 IR Inten -- 1.3274 4.2367 242.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 0.01 -0.04 0.00 -0.02 0.00 -0.01 2 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 -0.03 0.01 -0.02 3 1 0.34 -0.02 0.15 -0.40 -0.06 -0.18 -0.23 -0.04 -0.11 4 6 0.05 -0.07 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.01 5 6 -0.03 -0.09 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.04 0.01 0.02 0.03 0.01 0.01 0.00 0.00 7 6 -0.02 0.03 0.00 0.03 -0.02 0.01 0.02 -0.01 0.01 8 1 -0.40 -0.16 -0.19 -0.34 -0.07 -0.16 -0.07 -0.01 -0.03 9 1 0.16 0.51 0.10 0.16 0.49 0.10 0.07 0.22 0.05 10 1 -0.26 0.34 -0.09 0.38 -0.45 0.13 0.21 -0.26 0.08 11 16 0.00 0.00 0.00 -0.01 0.00 -0.01 0.31 -0.10 0.22 12 8 0.00 0.00 0.00 0.02 0.00 0.02 -0.49 -0.04 -0.37 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.24 -0.07 14 6 0.02 -0.05 0.01 0.00 -0.01 0.00 -0.01 0.01 0.04 15 1 0.05 0.11 0.02 0.00 0.02 0.02 0.12 0.05 -0.16 16 1 -0.19 -0.10 -0.07 -0.04 -0.02 -0.01 0.05 0.00 -0.07 17 6 0.01 -0.05 -0.01 0.00 0.02 0.00 -0.01 0.00 0.03 18 1 -0.10 0.06 0.01 0.00 -0.03 0.03 0.19 0.03 -0.16 19 1 0.20 -0.03 0.06 -0.09 0.01 -0.02 0.06 0.01 -0.11 34 35 36 A A A Frequencies -- 1290.5407 1313.9104 1373.3506 Red. masses -- 1.8469 2.5213 1.6366 Frc consts -- 1.8124 2.5645 1.8186 IR Inten -- 2.8662 29.7864 10.2803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.01 0.22 0.12 0.11 -0.08 0.08 -0.03 2 6 -0.11 0.14 -0.05 0.15 0.00 0.05 0.11 0.05 0.04 3 1 -0.45 -0.13 -0.21 -0.48 -0.15 -0.23 0.22 0.01 0.09 4 6 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 -0.08 -0.05 -0.04 5 6 0.05 -0.06 0.02 -0.05 0.02 -0.02 0.07 -0.01 0.03 6 6 -0.01 -0.03 -0.01 0.00 0.04 0.00 -0.02 0.07 0.00 7 6 0.03 -0.01 0.01 0.01 -0.07 0.00 0.01 0.03 0.01 8 1 0.59 0.04 0.26 -0.11 0.01 -0.06 -0.35 -0.09 -0.16 9 1 -0.01 -0.02 -0.01 -0.06 -0.14 -0.04 -0.17 -0.42 -0.10 10 1 0.09 -0.08 0.03 -0.24 0.23 -0.08 0.25 -0.27 0.08 11 16 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 14 6 0.03 -0.06 0.02 -0.07 -0.05 -0.03 -0.05 -0.03 -0.02 15 1 0.09 0.16 0.01 -0.15 -0.24 -0.01 -0.14 -0.34 -0.04 16 1 -0.25 -0.12 -0.08 -0.08 -0.07 -0.05 -0.25 -0.10 -0.15 17 6 0.04 -0.07 0.00 -0.09 0.00 -0.06 0.04 -0.02 0.01 18 1 -0.06 0.02 0.04 -0.44 0.31 0.00 0.13 -0.18 0.07 19 1 0.30 -0.04 0.12 -0.07 0.02 -0.11 0.25 0.00 0.17 37 38 39 A A A Frequencies -- 1441.5124 1477.1810 1509.7398 Red. masses -- 3.7257 1.5436 1.9624 Frc consts -- 4.5613 1.9845 2.6353 IR Inten -- 9.0679 8.7797 16.8328 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.25 0.01 0.08 0.03 0.05 -0.06 0.05 -0.02 2 6 -0.03 0.29 -0.01 -0.10 -0.01 -0.04 -0.07 -0.07 -0.03 3 1 0.03 -0.01 0.01 0.26 0.00 0.11 -0.48 -0.09 -0.22 4 6 0.14 0.02 0.06 -0.06 -0.05 -0.03 0.15 0.02 0.06 5 6 0.16 0.01 0.07 0.04 -0.05 0.01 0.15 0.02 0.06 6 6 -0.08 -0.06 -0.03 0.04 0.07 0.02 -0.05 0.07 -0.02 7 6 -0.11 0.05 -0.04 -0.04 0.05 -0.01 -0.04 -0.08 -0.02 8 1 -0.05 -0.02 -0.02 -0.15 -0.09 -0.06 -0.48 -0.10 -0.20 9 1 -0.12 -0.20 -0.07 -0.07 -0.33 -0.05 -0.17 -0.26 -0.09 10 1 -0.07 -0.03 -0.03 0.23 -0.29 0.08 -0.22 0.13 -0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 -0.01 -0.07 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 15 1 -0.07 -0.24 -0.01 0.12 0.41 0.02 0.06 0.22 0.00 16 1 -0.49 -0.20 -0.22 0.27 0.06 0.17 0.23 0.07 0.11 17 6 -0.03 0.05 0.00 0.02 -0.03 0.01 0.00 -0.02 0.00 18 1 -0.10 0.19 -0.08 -0.23 0.34 -0.06 0.07 -0.09 0.00 19 1 -0.42 0.01 -0.23 -0.25 -0.05 -0.22 0.15 0.00 0.08 40 41 42 A A A Frequencies -- 1563.0727 1566.5554 1599.1825 Red. masses -- 1.9055 4.4490 2.1979 Frc consts -- 2.7430 6.4329 3.3118 IR Inten -- 41.6839 9.8984 0.4537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 -0.04 -0.10 -0.12 -0.05 -0.05 -0.02 -0.02 2 6 0.05 -0.06 0.02 -0.03 0.11 -0.01 0.14 0.12 0.05 3 1 -0.07 -0.04 -0.04 -0.05 0.18 0.00 0.03 0.03 0.01 4 6 0.03 -0.02 0.01 -0.12 0.15 -0.04 -0.03 0.01 -0.01 5 6 0.03 0.06 0.01 -0.06 -0.14 -0.03 0.02 0.03 0.01 6 6 -0.04 -0.09 -0.02 0.04 0.27 0.03 -0.06 -0.07 -0.03 7 6 0.00 0.03 0.00 0.21 -0.27 0.07 0.05 -0.01 0.02 8 1 -0.04 0.05 -0.01 0.04 -0.14 0.01 0.03 0.04 0.01 9 1 0.03 0.18 0.02 -0.11 -0.24 -0.06 0.00 0.16 0.01 10 1 0.01 0.02 0.01 -0.31 0.39 -0.10 -0.05 0.13 -0.01 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 14 6 0.00 0.03 0.00 0.03 0.00 0.01 -0.15 -0.15 -0.06 15 1 -0.06 -0.24 -0.03 0.00 -0.07 0.02 0.02 0.65 0.00 16 1 -0.09 -0.01 -0.06 -0.15 -0.04 -0.07 0.57 0.02 0.30 17 6 0.14 -0.08 0.07 0.11 -0.01 0.05 0.03 0.00 0.01 18 1 -0.21 0.61 -0.14 -0.05 0.27 -0.02 0.04 -0.04 0.04 19 1 -0.42 -0.14 -0.40 -0.35 -0.08 -0.24 -0.03 -0.01 0.00 43 44 45 A A A Frequencies -- 1683.4769 3171.5273 3186.6434 Red. masses -- 5.2669 1.0583 1.0854 Frc consts -- 8.7946 6.2720 6.4938 IR Inten -- 25.6202 0.5797 0.6017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.15 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.29 -0.15 -0.13 -0.02 0.09 0.00 -0.10 0.58 0.00 4 6 0.26 -0.02 0.11 0.00 -0.01 0.00 0.01 -0.05 0.00 5 6 -0.26 -0.14 -0.11 0.00 0.00 0.00 0.01 -0.03 0.00 6 6 0.20 0.17 0.09 0.00 0.00 0.00 -0.03 0.01 -0.01 7 6 -0.23 0.08 -0.09 0.00 0.00 0.00 0.03 0.03 0.02 8 1 0.37 -0.05 0.15 0.00 0.00 0.00 -0.06 0.37 -0.01 9 1 0.06 -0.38 0.00 0.01 0.00 0.00 0.33 -0.12 0.13 10 1 0.10 -0.37 0.01 -0.02 -0.02 -0.01 -0.42 -0.38 -0.20 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.10 0.00 -0.03 0.01 -0.02 -0.02 0.01 -0.01 16 1 0.13 -0.01 0.05 0.01 -0.04 0.01 0.01 -0.04 0.01 17 6 0.04 -0.01 0.02 -0.04 0.04 -0.03 0.00 0.00 0.00 18 1 0.03 0.05 -0.01 0.34 0.31 0.40 -0.03 -0.03 -0.04 19 1 -0.07 -0.03 -0.05 0.11 -0.78 -0.03 -0.01 0.06 0.00 46 47 48 A A A Frequencies -- 3192.1922 3200.8319 3203.8771 Red. masses -- 1.0868 1.0632 1.0934 Frc consts -- 6.5252 6.4178 6.6129 IR Inten -- 0.2966 1.5048 25.9383 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 1 0.08 -0.46 0.00 0.03 -0.16 0.00 -0.11 0.57 0.00 4 6 -0.01 0.04 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 5 6 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 6 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.03 -0.02 8 1 -0.13 0.73 -0.02 -0.02 0.08 0.00 -0.07 0.39 -0.01 9 1 0.30 -0.12 0.12 0.18 -0.07 0.07 -0.31 0.11 -0.12 10 1 0.16 0.15 0.08 -0.04 -0.04 -0.02 0.41 0.37 0.20 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.03 -0.06 -0.01 -0.01 -0.01 0.00 15 1 -0.09 0.03 -0.05 0.42 -0.13 0.25 0.08 -0.03 0.05 16 1 0.03 -0.17 0.03 -0.13 0.79 -0.14 -0.02 0.15 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 19 1 0.00 -0.02 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 3215.6268 3254.2580 3294.9588 Red. masses -- 1.0973 1.1143 1.1147 Frc consts -- 6.6853 6.9530 7.1302 IR Inten -- 21.7330 3.1363 1.5689 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 1 -0.04 0.23 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.36 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.66 -0.25 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.33 0.31 0.16 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 -0.04 15 1 -0.03 0.01 -0.02 0.02 -0.01 0.02 0.71 -0.20 0.43 16 1 0.01 -0.05 0.01 0.01 -0.05 0.01 0.07 -0.50 0.09 17 6 0.00 0.00 0.00 0.03 0.08 0.05 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.45 -0.38 -0.53 0.03 0.02 0.03 19 1 0.00 0.01 0.00 0.09 -0.59 -0.01 0.00 0.02 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 855.124022823.483103219.39567 X 0.99989 0.00028 0.01505 Y -0.00046 0.99993 0.01152 Z -0.01504 -0.01152 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10129 0.03068 0.02690 Rotational constants (GHZ): 2.11050 0.63919 0.56058 1 imaginary frequencies ignored. Zero-point vibrational energy 373229.7 (Joules/Mol) 89.20404 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.34 133.04 163.98 274.89 331.46 (Kelvin) 417.59 514.30 558.08 602.82 680.67 702.40 727.95 745.38 858.73 1009.04 1092.66 1101.47 1103.92 1203.64 1259.20 1270.02 1343.90 1384.21 1401.43 1420.30 1434.19 1439.91 1467.41 1521.20 1708.86 1730.21 1750.44 1856.80 1890.42 1975.94 2074.01 2125.33 2172.18 2248.91 2253.92 2300.86 2422.14 4563.11 4584.86 4592.85 4605.28 4609.66 4626.56 4682.15 4740.70 Zero-point correction= 0.142156 (Hartree/Particle) Thermal correction to Energy= 0.151782 Thermal correction to Enthalpy= 0.152726 Thermal correction to Gibbs Free Energy= 0.106653 Sum of electronic and zero-point Energies= -858.056317 Sum of electronic and thermal Energies= -858.046691 Sum of electronic and thermal Enthalpies= -858.045746 Sum of electronic and thermal Free Energies= -858.091820 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.245 36.914 96.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.431 Vibrational 93.467 30.952 25.274 Vibration 1 0.598 1.969 4.180 Vibration 2 0.602 1.955 3.607 Vibration 3 0.607 1.938 3.200 Vibration 4 0.634 1.852 2.218 Vibration 5 0.652 1.795 1.876 Vibration 6 0.686 1.692 1.473 Vibration 7 0.733 1.560 1.133 Vibration 8 0.756 1.496 1.008 Vibration 9 0.782 1.429 0.895 Vibration 10 0.830 1.310 0.729 Vibration 11 0.844 1.276 0.688 Vibration 12 0.861 1.237 0.643 Vibration 13 0.873 1.210 0.614 Vibration 14 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.877537D-49 -49.056734 -112.957306 Total V=0 0.213897D+17 16.330205 37.601686 Vib (Bot) 0.102710D-62 -62.988389 -145.036126 Vib (Bot) 1 0.298754D+01 0.475313 1.094449 Vib (Bot) 2 0.222257D+01 0.346855 0.798663 Vib (Bot) 3 0.179546D+01 0.254176 0.585262 Vib (Bot) 4 0.104715D+01 0.020008 0.046070 Vib (Bot) 5 0.854797D+00 -0.068137 -0.156891 Vib (Bot) 6 0.658800D+00 -0.181246 -0.417335 Vib (Bot) 7 0.513630D+00 -0.289349 -0.666252 Vib (Bot) 8 0.463546D+00 -0.333908 -0.768851 Vib (Bot) 9 0.419410D+00 -0.377361 -0.868906 Vib (Bot) 10 0.355607D+00 -0.449030 -1.033929 Vib (Bot) 11 0.340164D+00 -0.468312 -1.078328 Vib (Bot) 12 0.323123D+00 -0.490632 -1.129722 Vib (Bot) 13 0.312123D+00 -0.505674 -1.164358 Vib (Bot) 14 0.250990D+00 -0.600344 -1.382343 Vib (V=0) 0.250351D+03 2.398550 5.522865 Vib (V=0) 1 0.352909D+01 0.547663 1.261040 Vib (V=0) 2 0.277812D+01 0.443750 1.021773 Vib (V=0) 3 0.236378D+01 0.373607 0.860262 Vib (V=0) 4 0.166040D+01 0.220212 0.507056 Vib (V=0) 5 0.149029D+01 0.173271 0.398972 Vib (V=0) 6 0.132705D+01 0.122888 0.282961 Vib (V=0) 7 0.121681D+01 0.085223 0.196232 Vib (V=0) 8 0.118182D+01 0.072550 0.167053 Vib (V=0) 9 0.115261D+01 0.061684 0.142032 Vib (V=0) 10 0.111356D+01 0.046714 0.107562 Vib (V=0) 11 0.110474D+01 0.043260 0.099611 Vib (V=0) 12 0.109532D+01 0.039542 0.091049 Vib (V=0) 13 0.108942D+01 0.037197 0.085649 Vib (V=0) 14 0.105946D+01 0.025085 0.057760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.998023D+06 5.999141 13.813532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019154 -0.000001041 -0.000024776 2 6 -0.000003687 0.000007745 0.000013750 3 1 0.000001158 0.000000093 -0.000000806 4 6 -0.000001615 0.000000239 -0.000004296 5 6 -0.000001296 -0.000000168 0.000000150 6 6 0.000001480 0.000000637 -0.000001942 7 6 -0.000000720 -0.000002333 0.000003589 8 1 -0.000000820 -0.000000125 0.000002081 9 1 -0.000001601 -0.000000568 0.000003430 10 1 0.000000505 0.000000046 -0.000001240 11 16 -0.000006964 0.000001115 0.000007677 12 8 0.000002048 -0.000000701 -0.000002093 13 8 -0.000010177 -0.000002891 0.000001936 14 6 0.000014913 -0.000006057 -0.000026307 15 1 -0.000010509 0.000009029 0.000009813 16 1 0.000001753 0.000001691 0.000006594 17 6 -0.000009819 -0.000012030 0.000023959 18 1 0.000005083 0.000005429 -0.000010075 19 1 0.000001115 -0.000000109 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026307 RMS 0.000008179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035403 RMS 0.000006503 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 --- -0.01521 0.00761 0.01028 0.01349 0.01427 Eigenvalues --- 0.01647 0.01831 0.02081 0.02156 0.02279 Eigenvalues --- 0.02349 0.02624 0.02803 0.02826 0.03535 Eigenvalues --- 0.05511 0.08005 0.10780 0.10975 0.11362 Eigenvalues --- 0.11442 0.11902 0.12541 0.12718 0.13496 Eigenvalues --- 0.16517 0.18760 0.19060 0.20031 0.22173 Eigenvalues --- 0.25010 0.30030 0.34773 0.35405 0.36078 Eigenvalues --- 0.36122 0.36258 0.36345 0.36443 0.36746 Eigenvalues --- 0.36785 0.37016 0.38956 0.43539 0.46461 Eigenvalues --- 0.49596 0.51309 0.52866 0.54165 0.56640 Eigenvalues --- 0.79104 Eigenvectors required to have negative eigenvalues: R15 D9 D11 D18 D21 1 -0.67549 0.37567 0.29872 -0.29148 -0.24756 R16 R3 D3 D12 R14 1 -0.20224 0.10606 -0.09959 -0.09624 0.09521 Angle between quadratic step and forces= 64.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019990 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75856 0.00001 0.00000 0.00004 0.00004 2.75860 R2 2.70781 0.00000 0.00000 0.00003 0.00003 2.70785 R3 2.64526 0.00000 0.00000 -0.00007 -0.00007 2.64519 R4 2.72427 0.00000 0.00000 0.00001 0.00001 2.72428 R5 2.60511 -0.00001 0.00000 -0.00001 -0.00001 2.60510 R6 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R7 2.58620 0.00000 0.00000 -0.00002 -0.00002 2.58618 R8 2.57700 0.00000 0.00000 -0.00001 -0.00001 2.57699 R9 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R10 2.70098 0.00000 0.00000 0.00002 0.00002 2.70100 R11 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R12 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R13 2.80221 0.00000 0.00000 -0.00001 -0.00001 2.80221 R14 2.84759 0.00000 0.00000 -0.00003 -0.00003 2.84756 R15 4.44249 -0.00002 0.00000 -0.00006 -0.00006 4.44243 R16 4.53081 0.00001 0.00000 0.00044 0.00044 4.53125 R17 2.04268 -0.00001 0.00000 0.00000 0.00000 2.04267 R18 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R19 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04913 R20 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 A1 2.05036 0.00000 0.00000 -0.00001 -0.00001 2.05035 A2 2.12572 0.00001 0.00000 0.00005 0.00005 2.12577 A3 2.10018 0.00000 0.00000 -0.00002 -0.00002 2.10016 A4 2.06973 0.00000 0.00000 -0.00002 -0.00002 2.06971 A5 2.11864 -0.00001 0.00000 0.00001 0.00001 2.11865 A6 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A7 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06105 A8 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A9 2.09891 0.00000 0.00000 0.00001 0.00001 2.09891 A10 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A11 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05770 A12 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A13 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A14 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A15 2.08735 0.00000 0.00000 -0.00001 -0.00001 2.08734 A16 2.11038 0.00000 0.00000 0.00000 0.00000 2.11037 A17 2.09149 0.00000 0.00000 0.00001 0.00001 2.09150 A18 2.08132 0.00000 0.00000 0.00000 0.00000 2.08131 A19 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 A20 1.96635 -0.00001 0.00000 0.00002 0.00002 1.96637 A21 1.64485 -0.00001 0.00000 0.00000 0.00000 1.64484 A22 1.62716 -0.00004 0.00000 -0.00009 -0.00009 1.62707 A23 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A24 2.09519 0.00001 0.00000 0.00001 0.00001 2.09520 A25 1.83720 0.00002 0.00000 0.00016 0.00016 1.83736 A26 2.01745 -0.00001 0.00000 -0.00008 -0.00008 2.01737 A27 2.10992 0.00000 0.00000 0.00007 0.00007 2.10999 A28 2.07142 0.00000 0.00000 0.00009 0.00009 2.07151 A29 1.99258 0.00000 0.00000 0.00011 0.00011 1.99269 D1 0.02943 0.00000 0.00000 0.00017 0.00017 0.02959 D2 -2.98552 0.00000 0.00000 0.00025 0.00025 -2.98526 D3 3.04511 0.00000 0.00000 0.00039 0.00039 3.04550 D4 0.03016 0.00001 0.00000 0.00048 0.00048 0.03064 D5 3.11773 0.00000 0.00000 -0.00009 -0.00009 3.11764 D6 -0.05506 0.00000 0.00000 -0.00013 -0.00013 -0.05519 D7 0.10012 0.00000 0.00000 -0.00032 -0.00032 0.09981 D8 -3.07267 0.00000 0.00000 -0.00036 -0.00036 -3.07303 D9 0.55504 -0.00001 0.00000 -0.00074 -0.00074 0.55430 D10 -3.09994 0.00000 0.00000 -0.00012 -0.00012 -3.10005 D11 -2.71600 -0.00001 0.00000 -0.00051 -0.00051 -2.71650 D12 -0.08779 0.00000 0.00000 0.00011 0.00011 -0.08767 D13 0.01424 0.00000 0.00000 -0.00007 -0.00007 0.01417 D14 -3.13539 0.00000 0.00000 -0.00012 -0.00012 -3.13551 D15 3.03147 0.00000 0.00000 -0.00016 -0.00016 3.03132 D16 -0.11816 0.00000 0.00000 -0.00021 -0.00021 -0.11837 D17 1.06275 -0.00001 0.00000 -0.00011 -0.00011 1.06264 D18 -0.32024 -0.00001 0.00000 -0.00035 -0.00035 -0.32059 D19 2.97754 -0.00001 0.00000 0.00002 0.00002 2.97756 D20 -1.95090 -0.00001 0.00000 -0.00002 -0.00002 -1.95092 D21 2.94930 0.00000 0.00000 -0.00026 -0.00026 2.94903 D22 -0.03611 0.00000 0.00000 0.00011 0.00011 -0.03600 D23 0.03703 0.00000 0.00000 0.00000 0.00000 0.03703 D24 -3.10634 0.00000 0.00000 -0.00001 -0.00001 -3.10636 D25 -3.13643 0.00000 0.00000 -0.00004 -0.00004 -3.13647 D26 0.00338 0.00000 0.00000 -0.00005 -0.00005 0.00333 D27 -0.03409 0.00000 0.00000 -0.00006 -0.00006 -0.03415 D28 3.12299 0.00000 0.00000 -0.00010 -0.00010 3.12289 D29 3.11576 0.00000 0.00000 -0.00001 -0.00001 3.11575 D30 -0.01034 0.00000 0.00000 -0.00005 -0.00005 -0.01040 D31 0.00883 0.00000 0.00000 0.00010 0.00010 0.00894 D32 -3.13099 0.00000 0.00000 0.00011 0.00011 -3.13087 D33 3.13509 0.00000 0.00000 0.00015 0.00015 3.13523 D34 -0.00473 0.00000 0.00000 0.00015 0.00015 -0.00458 D35 -1.38406 0.00000 0.00000 0.00011 0.00011 -1.38395 D36 -1.04557 0.00000 0.00000 0.00005 0.00005 -1.04552 D37 -1.31652 0.00000 0.00000 -0.00017 -0.00017 -1.31669 D38 2.83111 0.00000 0.00000 -0.00019 -0.00019 2.83092 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.980472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4329 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3998 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4416 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3786 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3686 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3637 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0867 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4293 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4829 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5069 -DE/DX = 0.0 ! ! R15 R(13,14) 2.3509 -DE/DX = 0.0 ! ! R16 R(13,15) 2.3976 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0844 -DE/DX = 0.0 ! ! R20 R(17,19) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.4771 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.7945 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.3313 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.5866 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.389 -DE/DX = 0.0 ! ! A6 A(5,2,14) 119.6279 -DE/DX = 0.0 ! ! A7 A(1,4,3) 118.0905 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6268 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.2584 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.4762 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.8984 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.6238 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.8372 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.5605 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.5963 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.9158 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8335 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.2506 -DE/DX = 0.0 ! ! A19 A(12,11,13) 115.9327 -DE/DX = 0.0 ! ! A20 A(11,13,14) 112.6635 -DE/DX = 0.0 ! ! A21 A(11,13,15) 94.2428 -DE/DX = 0.0 ! ! A22 A(2,14,13) 93.2293 -DE/DX = 0.0 ! ! A23 A(2,14,15) 123.806 -DE/DX = 0.0 ! ! A24 A(2,14,16) 120.0453 -DE/DX = 0.0 ! ! A25 A(13,14,16) 105.2637 -DE/DX = 0.0 ! ! A26 A(15,14,16) 115.5912 -DE/DX = 0.0 ! ! A27 A(1,17,18) 120.8893 -DE/DX = 0.0 ! ! A28 A(1,17,19) 118.6838 -DE/DX = 0.0 ! ! A29 A(18,17,19) 114.1663 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 1.6861 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -171.0576 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 174.4718 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 1.7282 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 178.6331 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -3.1547 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 5.7366 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -176.0512 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 31.8015 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -177.6132 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -155.6151 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -5.0298 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.8161 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.6445 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 173.6907 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -6.7699 -DE/DX = 0.0 ! ! D17 D(1,2,14,13) 60.8911 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -18.3483 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 170.6002 -DE/DX = 0.0 ! ! D20 D(5,2,14,13) -111.7784 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 168.9823 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -2.0692 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 2.1217 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -177.9804 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.7043 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.1936 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.9532 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 178.9343 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 178.5198 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.5927 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.5062 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.3923 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.6273 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.2712 -DE/DX = 0.0 ! ! D35 D(12,11,13,14) -79.3006 -DE/DX = 0.0 ! ! D36 D(12,11,13,15) -59.9066 -DE/DX = 0.0 ! ! D37 D(11,13,14,2) -75.4309 -DE/DX = 0.0 ! ! 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1744,0.00206302,-0.04981850,0.35384441,0.00087115,0.00815316,0.0015147 9,-0.00240439,0.00143198,0.00441410,-0.00035295,-0.00032427,0.00016872 ,0.00124000,0.00096643,-0.00342471,-0.00013055,0.00016381,0.00022720,0 .00020970,0.00010985,-0.00011642,0.00015829,-0.00039278,-0.00013436,-0 .00019765,-0.00000007,0.00021761,-0.00002169,-0.00002599,0.00002646,-0 .00009955,-0.00002712,0.00027948,-0.00280878,0.00731682,-0.00020321,0. 00123615,-0.00080146,0.00020929,0.00186413,0.00110184,-0.00243757,-0.0 0093842,-0.00031320,-0.00086652,0.00046619,0.00028244,-0.00026309,0.00 009395,-0.00001037,0.00022402,-0.01518486,0.00392463,-0.03815227,0.003 55047,-0.01992246,0.00324452,0.01244882,-0.00163327,0.03507196||-0.000 01915,0.00000104,0.00002478,0.00000369,-0.00000774,-0.00001375,-0.0000 0116,-0.00000009,0.00000081,0.00000162,-0.00000024,0.00000430,0.000001 30,0.00000017,-0.00000015,-0.00000148,-0.00000064,0.00000194,0.0000007 2,0.00000233,-0.00000359,0.00000082,0.00000012,-0.00000208,0.00000160, 0.00000057,-0.00000343,-0.00000051,-0.00000005,0.00000124,0.00000696,- 0.00000111,-0.00000768,-0.00000205,0.00000070,0.00000209,0.00001018,0. 00000289,-0.00000194,-0.00001491,0.00000606,0.00002631,0.00001051,-0.0 0000903,-0.00000981,-0.00000175,-0.00000169,-0.00000659,0.00000982,0.0 0001203,-0.00002396,-0.00000508,-0.00000543,0.00001008,-0.00000112,0.0 0000011,0.00000145|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 8 minutes 3.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 14:53:18 2016.