Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5848. 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 16-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_TSopt_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 -0.48988 -0.33536 0.88068 C -0.76258 0.99845 0.35241 H -1.21571 -2.39382 0.93881 C -1.42835 -1.40185 0.54131 C -1.93555 1.17388 -0.49842 C -2.77857 0.14949 -0.76703 C -2.516 -1.17057 -0.2313 H -2.10933 2.17209 -0.90125 H -3.66152 0.2799 -1.38893 H -3.22025 -1.96565 -0.47672 S 2.06561 -0.27974 -0.28935 O 1.81697 -1.38179 -1.15929 O 1.7676 1.13225 -0.44855 C 0.12966 2.02162 0.52492 H 0.88667 2.04162 1.30129 H 0.05859 2.94934 -0.02988 C 0.67812 -0.62108 1.54615 H 1.24474 0.12877 2.0857 H 0.90935 -1.62767 1.87108 Add virtual bond connecting atoms C14 and O13 Dist= 3.97D+00. Add virtual bond connecting atoms H15 and O13 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4606 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3685 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.354 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4259 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4519 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.1027 calculate D2E/DX2 analytically ! ! R16 R(13,15) 2.1598 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5742 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.5851 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.4498 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.0797 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.0348 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.5018 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.0394 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.3605 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.6826 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.965 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3495 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.2217 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.8862 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.8907 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8149 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5218 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6626 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.4642 calculate D2E/DX2 analytically ! ! A20 A(11,13,14) 121.3643 calculate D2E/DX2 analytically ! ! A21 A(11,13,15) 113.8509 calculate D2E/DX2 analytically ! ! A22 A(2,14,13) 97.6593 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 123.995 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 122.206 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 100.1502 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3672 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 122.7919 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 121.3397 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4696 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -1.1753 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.0995 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 171.6767 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -1.2476 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.911 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.1723 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 6.974 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -173.1093 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 27.0254 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -175.3612 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -160.3256 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -2.7122 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 1.9607 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -178.6542 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 174.9242 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -5.6907 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,13) 59.3416 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -21.5563 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 166.4906 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,13) -113.4119 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 165.6902 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -6.2629 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 0.8437 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -179.4652 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.2432 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.4479 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.3401 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.1002 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.3017 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.258 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.0896 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.7923 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.4874 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.2153 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,14) 102.0614 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,15) 134.3213 calculate D2E/DX2 analytically ! ! D37 D(11,13,14,2) -39.9379 calculate D2E/DX2 analytically ! ! D38 D(11,13,14,16) -164.7154 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 -0.489882 -0.335361 0.880677 2 6 0 -0.762575 0.998454 0.352413 3 1 0 -1.215713 -2.393818 0.938808 4 6 0 -1.428346 -1.401847 0.541306 5 6 0 -1.935549 1.173875 -0.498422 6 6 0 -2.778574 0.149494 -0.767033 7 6 0 -2.515996 -1.170570 -0.231304 8 1 0 -2.109326 2.172094 -0.901249 9 1 0 -3.661515 0.279903 -1.388928 10 1 0 -3.220247 -1.965646 -0.476724 11 16 0 2.065612 -0.279740 -0.289346 12 8 0 1.816971 -1.381790 -1.159294 13 8 0 1.767595 1.132252 -0.448550 14 6 0 0.129660 2.021623 0.524915 15 1 0 0.886674 2.041625 1.301291 16 1 0 0.058586 2.949337 -0.029880 17 6 0 0.678119 -0.621079 1.546146 18 1 0 1.244742 0.128774 2.085697 19 1 0 0.909351 -1.627667 1.871082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460304 0.000000 3 H 2.183450 3.472276 0.000000 4 C 1.460575 2.498075 1.089600 0.000000 5 C 2.503929 1.459644 3.913084 2.823585 0.000000 6 C 2.861493 2.457264 3.438148 2.437524 1.353588 7 C 2.457481 2.849540 2.134534 1.354030 2.429957 8 H 3.476376 2.182393 5.003190 3.913790 1.090371 9 H 3.948280 3.457230 4.306865 3.397224 2.138024 10 H 3.457638 3.938719 2.491028 2.136624 3.392272 11 S 2.811156 3.169271 4.092039 3.762559 4.262159 12 O 3.252394 3.821633 3.824056 3.663949 4.587982 13 O 3.002821 2.657293 4.822661 4.197084 3.703714 14 C 2.462879 1.368472 4.634378 3.761356 2.455806 15 H 2.778828 2.169930 4.921847 4.218340 3.457875 16 H 3.452415 2.150906 5.577768 4.633576 2.710788 17 C 1.374303 2.474568 2.664219 2.460995 3.772715 18 H 2.162502 2.791046 3.705761 3.445772 4.228967 19 H 2.146814 3.463842 2.443772 2.698912 4.642913 6 7 8 9 10 6 C 0.000000 7 C 1.448628 0.000000 8 H 2.134670 3.433309 0.000000 9 H 1.087816 2.180867 2.495498 0.000000 10 H 2.180177 1.090113 4.305259 2.463600 0.000000 11 S 4.886570 4.667770 4.880166 5.858521 5.551369 12 O 4.859808 4.436258 5.302121 5.729552 5.116674 13 O 4.662070 4.868196 4.039397 5.575486 5.871655 14 C 3.692130 4.214435 2.658880 4.590141 5.303157 15 H 4.614344 4.923942 3.720782 5.570185 6.007192 16 H 4.053639 4.862374 2.462363 4.776195 5.925156 17 C 4.230048 3.696436 4.643426 5.315905 4.593160 18 H 4.932096 4.604339 4.934245 6.013919 5.557762 19 H 4.870189 4.044993 5.588955 5.929528 4.762353 11 12 13 14 15 11 S 0.000000 12 O 1.425884 0.000000 13 O 1.451854 2.613045 0.000000 14 C 3.115638 4.155334 2.102723 0.000000 15 H 3.051025 4.317372 2.159844 1.084541 0.000000 16 H 3.810829 4.808966 2.529386 1.083283 1.811543 17 C 2.326087 3.032337 2.870530 2.885757 2.682059 18 H 2.545887 3.624806 2.775383 2.694870 2.098215 19 H 2.796658 3.172918 3.705999 3.967039 3.713338 16 17 18 19 16 H 0.000000 17 C 3.951651 0.000000 18 H 3.719974 1.083723 0.000000 19 H 5.028561 1.082715 1.801009 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 -0.489882 -0.335361 0.880677 2 6 0 -0.762575 0.998454 0.352413 3 1 0 -1.215713 -2.393818 0.938808 4 6 0 -1.428346 -1.401847 0.541306 5 6 0 -1.935549 1.173875 -0.498422 6 6 0 -2.778574 0.149494 -0.767033 7 6 0 -2.515996 -1.170570 -0.231304 8 1 0 -2.109326 2.172094 -0.901249 9 1 0 -3.661515 0.279904 -1.388928 10 1 0 -3.220247 -1.965645 -0.476724 11 16 0 2.065612 -0.279740 -0.289346 12 8 0 1.816971 -1.381790 -1.159294 13 8 0 1.767595 1.132252 -0.448550 14 6 0 0.129660 2.021623 0.524915 15 1 0 0.886674 2.041625 1.301291 16 1 0 0.058586 2.949337 -0.029880 17 6 0 0.678119 -0.621079 1.546146 18 1 0 1.244742 0.128774 2.085697 19 1 0 0.909351 -1.627667 1.871082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575665 0.8106705 0.6888527 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.925743203435 -0.633740149157 1.664238405954 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 -0.925743203435 -0.633740149157 1.664238405954 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 -0.925743203435 -0.633740149157 1.664238405954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.925743203435 -0.633740149157 1.664238405954 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.441057952265 1.886804982192 0.665964120091 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 -1.441057952265 1.886804982192 0.665964120091 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 -1.441057952265 1.886804982192 0.665964120091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.441057952265 1.886804982192 0.665964120091 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.297365536178 -4.523659950717 1.774090075785 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 -2.297365536178 -4.523659950717 1.774090075785 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -2.699183420483 -2.649106374826 1.022920158510 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 -2.699183420483 -2.649106374826 1.022920158510 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 -2.699183420483 -2.649106374826 1.022920158510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -2.699183420483 -2.649106374826 1.022920158510 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -3.657657528607 2.218302928732 -0.941881014183 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 -3.657657528607 2.218302928732 -0.941881014183 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 -3.657657528607 2.218302928732 -0.941881014183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -3.657657528607 2.218302928732 -0.941881014183 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.250744162541 0.282503597594 -1.449482240463 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 -5.250744162541 0.282503597594 -1.449482240463 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 -5.250744162541 0.282503597594 -1.449482240463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.250744162541 0.282503597594 -1.449482240463 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -4.754543990045 -2.212055907127 -0.437101149018 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 -4.754543990045 -2.212055907127 -0.437101149018 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 -4.754543990045 -2.212055907127 -0.437101149018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -4.754543990045 -2.212055907127 -0.437101149018 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.986048212703 4.104663503610 -1.703113723115 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 -3.986048212703 4.104663503610 -1.703113723115 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.919260810841 0.528941117611 -2.624693473874 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 -6.919260810841 0.528941117611 -2.624693473874 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -6.085385711243 -3.714531622689 -0.900877736551 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 -6.085385711243 -3.714531622689 -0.900877736551 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 3.903440604956 -0.528632342425 -0.546784633223 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 3.903440604956 -0.528632342425 -0.546784633223 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 3.903440604956 -0.528632342425 -0.546784633223 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 3.903440604956 -0.528632342425 -0.546784633223 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 3.903440604956 -0.528632342425 -0.546784633223 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 3.433576929020 -2.611204963880 -2.190748103075 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 3.433576929020 -2.611204963880 -2.190748103075 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 3.433576929020 -2.611204963880 -2.190748103075 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 3.433576929020 -2.611204963880 -2.190748103075 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 3.340270451436 2.139645915261 -0.847636592483 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 3.340270451436 2.139645915261 -0.847636592483 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 3.340270451436 2.139645915261 -0.847636592483 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 3.340270451436 2.139645915261 -0.847636592483 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 0.245022104359 3.820313952731 0.991945657466 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 0.245022104359 3.820313952731 0.991945657466 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 0.245022104359 3.820313952731 0.991945657466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 0.245022104359 3.820313952731 0.991945657466 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.675571248211 3.858112062142 2.459083673611 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 1.675571248211 3.858112062142 2.459083673611 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 0.110711945342 5.573439360467 -0.056464952428 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 0.110711945342 5.573439360467 -0.056464952428 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.281458736771 -1.173669217710 2.921792565879 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 1.281458736771 -1.173669217710 2.921792565879 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 1.281458736771 -1.173669217710 2.921792565879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.281458736771 -1.173669217710 2.921792565879 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 2.352221218242 0.243347447978 3.941396190604 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 2.352221218242 0.243347447978 3.941396190604 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.718423633702 -3.075844925219 3.535832616594 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 1.718423633702 -3.075844925219 3.535832616594 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 701.0748478352 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= 4.72D-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) = -858.173060501 A.U. after 17 cycles NFock= 17 Conv=0.61D-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=151239610. 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= 3.73D-01 1.99D-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= 2.45D-01 8.44D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.49D-03 6.05D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.10D-06 4.91D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 7.87D-09 1.04D-05. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 6.60D-12 2.38D-07. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.72D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 328 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 -- -89.02003 -19.16872 -19.14366 -10.22885 -10.22181 Alpha occ. eigenvalues -- -10.21300 -10.21091 -10.20625 -10.20572 -10.20233 Alpha occ. eigenvalues -- -10.20064 -8.06050 -6.02510 -6.02287 -6.01902 Alpha occ. eigenvalues -- -1.10144 -1.01867 -0.87269 -0.79866 -0.78533 Alpha occ. eigenvalues -- -0.71807 -0.66923 -0.60788 -0.60323 -0.56801 Alpha occ. eigenvalues -- -0.52064 -0.50100 -0.48313 -0.46838 -0.45468 Alpha occ. eigenvalues -- -0.44822 -0.43459 -0.43157 -0.42231 -0.40708 Alpha occ. eigenvalues -- -0.37501 -0.36677 -0.34717 -0.34400 -0.32332 Alpha occ. eigenvalues -- -0.30536 -0.27658 -0.25347 -0.20814 Alpha virt. eigenvalues -- -0.07856 -0.03798 0.01075 0.03888 0.07293 Alpha virt. eigenvalues -- 0.08856 0.09270 0.11222 0.13717 0.15219 Alpha virt. eigenvalues -- 0.15875 0.16659 0.16985 0.18923 0.20650 Alpha virt. eigenvalues -- 0.23609 0.26698 0.30677 0.31345 0.31914 Alpha virt. eigenvalues -- 0.33062 0.36235 0.39115 0.41337 0.46829 Alpha virt. eigenvalues -- 0.47773 0.48200 0.49004 0.50604 0.51862 Alpha virt. eigenvalues -- 0.55302 0.56247 0.57157 0.58903 0.59522 Alpha virt. eigenvalues -- 0.60654 0.61943 0.62428 0.63327 0.65799 Alpha virt. eigenvalues -- 0.67074 0.67980 0.70714 0.71620 0.77755 Alpha virt. eigenvalues -- 0.80050 0.81032 0.81571 0.82766 0.83137 Alpha virt. eigenvalues -- 0.83406 0.85312 0.87258 0.87755 0.90257 Alpha virt. eigenvalues -- 0.92578 0.94359 0.94968 0.97366 1.00019 Alpha virt. eigenvalues -- 1.00199 1.01424 1.03399 1.08178 1.08607 Alpha virt. eigenvalues -- 1.10501 1.11795 1.16100 1.17641 1.18442 Alpha virt. eigenvalues -- 1.20188 1.21404 1.25523 1.27655 1.33798 Alpha virt. eigenvalues -- 1.35967 1.36594 1.41559 1.43382 1.44891 Alpha virt. eigenvalues -- 1.47689 1.48150 1.51146 1.53529 1.62073 Alpha virt. eigenvalues -- 1.68117 1.70422 1.74407 1.79206 1.79719 Alpha virt. eigenvalues -- 1.80359 1.81832 1.86034 1.87227 1.90106 Alpha virt. eigenvalues -- 1.93373 1.93706 1.95144 1.96434 1.97569 Alpha virt. eigenvalues -- 1.99745 2.03427 2.06742 2.09071 2.10701 Alpha virt. eigenvalues -- 2.15637 2.17504 2.19475 2.22022 2.24125 Alpha virt. eigenvalues -- 2.25900 2.28703 2.31385 2.33922 2.34601 Alpha virt. eigenvalues -- 2.38781 2.51613 2.55743 2.60104 2.61616 Alpha virt. eigenvalues -- 2.65317 2.71334 2.76038 2.79084 2.80534 Alpha virt. eigenvalues -- 2.82791 2.83504 2.95677 3.14753 3.36513 Alpha virt. eigenvalues -- 3.76580 3.86191 3.96510 4.07707 4.12444 Alpha virt. eigenvalues -- 4.16131 4.22209 4.28937 4.37469 4.40583 Alpha virt. eigenvalues -- 4.71990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02003 -19.16872 -19.14366 -10.22885 -10.22181 1 1 C 1S -0.00001 -0.00003 -0.00003 0.00043 0.99227 2 2S 0.00000 -0.00015 -0.00013 -0.00003 0.05006 3 2PX -0.00003 0.00000 -0.00001 -0.00006 0.00028 4 2PY -0.00002 0.00001 -0.00004 -0.00007 0.00002 5 2PZ 0.00002 0.00001 0.00001 -0.00001 -0.00026 6 3S 0.00010 0.00090 0.00066 -0.00196 -0.02113 7 3PX -0.00038 0.00006 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3S 0.52068 54 3PX 0.27021 55 3PY 0.23243 56 3PZ 0.35374 57 4XX -0.00571 58 4YY 0.01093 59 4ZZ -0.01514 60 4XY 0.00752 61 4XZ 0.00622 62 4YZ 0.00689 63 6 C 1S 1.99188 64 2S 0.70921 65 2PX 0.70687 66 2PY 0.74133 67 2PZ 0.62820 68 3S 0.51822 69 3PX 0.28573 70 3PY 0.18331 71 3PZ 0.36153 72 4XX 0.00130 73 4YY -0.00038 74 4ZZ -0.01353 75 4XY 0.00856 76 4XZ 0.00676 77 4YZ 0.00712 78 7 C 1S 1.99191 79 2S 0.71372 80 2PX 0.71129 81 2PY 0.73251 82 2PZ 0.62075 83 3S 0.52204 84 3PX 0.26776 85 3PY 0.22075 86 3PZ 0.33117 87 4XX -0.00174 88 4YY 0.00393 89 4ZZ -0.01496 90 4XY 0.01180 91 4XZ 0.00494 92 4YZ 0.00625 93 8 H 1S 0.53139 94 2S 0.33170 95 9 H 1S 0.53164 96 2S 0.32978 97 10 H 1S 0.53117 98 2S 0.32675 99 11 S 1S 1.99864 100 2S 1.98952 101 2PX 1.98920 102 2PY 1.98763 103 2PZ 1.98888 104 3S 1.44177 105 3PX 0.89886 106 3PY 0.78409 107 3PZ 0.87737 108 4S 0.47585 109 4PX 0.25386 110 4PY 0.04785 111 4PZ 0.16270 112 5XX 0.00413 113 5YY 0.08293 114 5ZZ 0.02520 115 5XY 0.09028 116 5XZ 0.03044 117 5YZ 0.11851 118 12 O 1S 1.99270 119 2S 0.93144 120 2PX 0.97592 121 2PY 0.89341 122 2PZ 0.99522 123 3S 0.95996 124 3PX 0.64334 125 3PY 0.48318 126 3PZ 0.56978 127 4XX -0.00789 128 4YY 0.00885 129 4ZZ 0.00069 130 4XY 0.00650 131 4XZ 0.00395 132 4YZ 0.00815 133 13 O 1S 1.99269 134 2S 0.93478 135 2PX 0.93469 136 2PY 0.89383 137 2PZ 1.01925 138 3S 0.95473 139 3PX 0.63463 140 3PY 0.40279 141 3PZ 0.68587 142 4XX -0.00579 143 4YY 0.01582 144 4ZZ -0.00993 145 4XY 0.00904 146 4XZ 0.00090 147 4YZ 0.00861 148 14 C 1S 1.99227 149 2S 0.71959 150 2PX 0.64750 151 2PY 0.72698 152 2PZ 0.63730 153 3S 0.65343 154 3PX 0.29637 155 3PY 0.30307 156 3PZ 0.34259 157 4XX -0.00616 158 4YY 0.00575 159 4ZZ -0.00718 160 4XY 0.00551 161 4XZ 0.00908 162 4YZ 0.00700 163 15 H 1S 0.52976 164 2S 0.28550 165 16 H 1S 0.52837 166 2S 0.29161 167 17 C 1S 1.99211 168 2S 0.69239 169 2PX 0.69598 170 2PY 0.74481 171 2PZ 0.62230 172 3S 0.70003 173 3PX 0.33516 174 3PY 0.35190 175 3PZ 0.39333 176 4XX -0.00535 177 4YY 0.00991 178 4ZZ -0.01135 179 4XY 0.00766 180 4XZ 0.00718 181 4YZ 0.00616 182 18 H 1S 0.52781 183 2S 0.28640 184 19 H 1S 0.52618 185 2S 0.29198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726830 0.454012 -0.040429 0.446920 -0.018647 -0.036395 2 C 0.454012 4.679606 0.004628 -0.012455 0.433113 -0.016498 3 H -0.040429 0.004628 0.586011 0.356766 0.000399 0.004461 4 C 0.446920 -0.012455 0.356766 4.990016 -0.058730 -0.025345 5 C -0.018647 0.433113 0.000399 -0.058730 5.001739 0.568609 6 C -0.036395 -0.016498 0.004461 -0.025345 0.568609 4.892142 7 C -0.014216 -0.035781 -0.042588 0.565293 -0.023527 0.466369 8 H 0.004585 -0.042066 0.000016 0.000403 0.355114 -0.041979 9 H 0.000759 0.003411 -0.000176 0.004421 -0.036641 0.358076 10 H 0.003575 0.000790 -0.005628 -0.036716 0.004449 -0.041424 11 S -0.016369 -0.012039 0.000214 -0.003492 0.000278 0.000330 12 O -0.001363 -0.000751 0.000012 0.002934 -0.000044 -0.000027 13 O -0.013989 -0.008402 -0.000005 -0.000159 -0.000968 0.000003 14 C -0.056767 0.496112 -0.000150 0.011933 -0.078310 0.008268 15 H -0.010858 -0.018995 -0.000006 -0.000078 0.004538 -0.000209 16 H 0.003990 -0.020591 0.000002 -0.000173 -0.006270 0.000151 17 C 0.447975 -0.073248 -0.009197 -0.086119 0.012028 -0.000434 18 H -0.022495 -0.009416 -0.000028 0.004373 -0.000068 0.000010 19 H -0.022660 0.004266 0.006361 -0.005967 -0.000147 0.000016 7 8 9 10 11 12 1 C -0.014216 0.004585 0.000759 0.003575 -0.016369 -0.001363 2 C -0.035781 -0.042066 0.003411 0.000790 -0.012039 -0.000751 3 H -0.042588 0.000016 -0.000176 -0.005628 0.000214 0.000012 4 C 0.565293 0.000403 0.004421 -0.036716 -0.003492 0.002934 5 C -0.023527 0.355114 -0.036641 0.004449 0.000278 -0.000044 6 C 0.466369 -0.041979 0.358076 -0.041424 0.000330 -0.000027 7 C 4.879093 0.004554 -0.041292 0.356616 -0.000402 0.000055 8 H 0.004554 0.590907 -0.005633 -0.000181 -0.000003 0.000000 9 H -0.041292 -0.005633 0.583439 -0.004737 0.000000 0.000000 10 H 0.356616 -0.000181 -0.004737 0.581392 0.000001 -0.000002 11 S -0.000402 -0.000003 0.000000 0.000001 14.946494 0.231165 12 O 0.000055 0.000000 0.000000 -0.000002 0.231165 8.265929 13 O 0.000060 -0.000030 0.000000 0.000000 0.096160 -0.014635 14 C -0.000515 -0.008757 -0.000204 0.000008 0.007055 0.000076 15 H 0.000010 0.000003 0.000002 0.000000 -0.004202 0.000012 16 H 0.000021 0.006294 -0.000013 0.000000 -0.000174 0.000001 17 C 0.008391 -0.000142 0.000008 -0.000207 0.039219 -0.019680 18 H -0.000203 -0.000006 0.000000 0.000002 -0.026688 0.001122 19 H 0.000188 0.000002 0.000000 -0.000014 -0.009813 0.000395 13 14 15 16 17 18 1 C -0.013989 -0.056767 -0.010858 0.003990 0.447975 -0.022495 2 C -0.008402 0.496112 -0.018995 -0.020591 -0.073248 -0.009416 3 H -0.000005 -0.000150 -0.000006 0.000002 -0.009197 -0.000028 4 C -0.000159 0.011933 -0.000078 -0.000173 -0.086119 0.004373 5 C -0.000968 -0.078310 0.004538 -0.006270 0.012028 -0.000068 6 C 0.000003 0.008268 -0.000209 0.000151 -0.000434 0.000010 7 C 0.000060 -0.000515 0.000010 0.000021 0.008391 -0.000203 8 H -0.000030 -0.008757 0.000003 0.006294 -0.000142 -0.000006 9 H 0.000000 -0.000204 0.000002 -0.000013 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000207 0.000002 11 S 0.096160 0.007055 -0.004202 -0.000174 0.039219 -0.026688 12 O -0.014635 0.000076 0.000012 0.000001 -0.019680 0.001122 13 O 8.436782 -0.008296 -0.013642 -0.001013 -0.000557 -0.000247 14 C -0.008296 5.294773 0.354965 0.355506 -0.049670 0.006792 15 H -0.013642 0.354965 0.527883 -0.037293 0.006370 0.006842 16 H -0.001013 0.355506 -0.037293 0.519269 0.000372 -0.000099 17 C -0.000557 -0.049670 0.006370 0.000372 5.565414 0.344626 18 H -0.000247 0.006792 0.006842 -0.000099 0.344626 0.543539 19 H 0.000839 0.000290 -0.000075 0.000001 0.357070 -0.033844 19 1 C -0.022660 2 C 0.004266 3 H 0.006361 4 C -0.005967 5 C -0.000147 6 C 0.000016 7 C 0.000188 8 H 0.000002 9 H 0.000000 10 H -0.000014 11 S -0.009813 12 O 0.000395 13 O 0.000839 14 C 0.000290 15 H -0.000075 16 H 0.000001 17 C 0.357070 18 H -0.033844 19 H 0.521247 Mulliken charges: 1 1 C 0.165543 2 C 0.174304 3 H 0.139339 4 C -0.153825 5 C -0.156915 6 C -0.136123 7 C -0.122127 8 H 0.136919 9 H 0.138580 10 H 0.142077 11 S 0.752265 12 O -0.465200 13 O -0.471900 14 C -0.333106 15 H 0.184735 16 H 0.180018 17 C -0.542216 18 H 0.185789 19 H 0.181844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165543 2 C 0.174304 4 C -0.014487 5 C -0.019996 6 C 0.002457 7 C 0.019951 11 S 0.752265 12 O -0.465200 13 O -0.471900 14 C 0.031647 17 C -0.174583 APT charges: 1 1 C -0.361209 2 C -0.419422 3 H 0.502294 4 C -0.614115 5 C -0.601018 6 C -0.428660 7 C -0.395397 8 H 0.551234 9 H 0.734221 10 H 0.712376 11 S 0.169798 12 O -0.159519 13 O -0.261917 14 C -0.643623 15 H 0.451515 16 H 0.587324 17 C -0.830324 18 H 0.466027 19 H 0.540413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.361209 2 C -0.419422 4 C -0.111821 5 C -0.049783 6 C 0.305561 7 C 0.316979 11 S 0.169798 12 O -0.159519 13 O -0.261917 14 C 0.395216 17 C 0.176116 Electronic spatial extent (au): = 1772.2947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2204 Y= 1.2065 Z= 2.2078 Tot= 3.3556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5845 YY= -65.8375 ZZ= -70.8316 XY= 2.3112 XZ= 7.4556 YZ= -3.0228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1666 YY= 2.5804 ZZ= -2.4138 XY= 2.3112 XZ= 7.4556 YZ= -3.0228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5557 YYY= 8.1985 ZZZ= -3.4137 XYY= -5.5732 XXY= -4.4486 XXZ= -9.0685 XZZ= 8.9073 YZZ= 2.7363 YYZ= 4.8789 XYZ= -0.7961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1324.0048 YYYY= -568.2731 ZZZZ= -336.1230 XXXY= 16.4978 XXXZ= 33.6031 YYYX= 9.5679 YYYZ= -13.5895 ZZZX= 2.3918 ZZZY= 0.0507 XXYY= -330.6932 XXZZ= -279.3129 YYZZ= -158.2855 XXYZ= -3.5307 YYXZ= 15.7013 ZZXY= 3.1088 N-N= 7.010748478352D+02 E-N=-3.419162381346D+03 KE= 8.528896931463D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.020031 120.980509 2 O -19.168723 29.026157 3 O -19.143660 29.027510 4 O -10.228852 15.882666 5 O -10.221809 15.882437 6 O -10.213004 15.881541 7 O -10.210914 15.881357 8 O -10.206255 15.879220 9 O -10.205720 15.879921 10 O -10.202327 15.881892 11 O -10.200635 15.881807 12 O -8.060496 18.514577 13 O -6.025100 17.491101 14 O -6.022873 17.522496 15 O -6.019020 17.525741 16 O -1.101444 2.783903 17 O -1.018668 2.950002 18 O -0.872688 1.493188 19 O -0.798663 1.555127 20 O -0.785333 1.581424 21 O -0.718072 1.639476 22 O -0.669232 1.454730 23 O -0.607876 1.451400 24 O -0.603232 2.332786 25 O -0.568006 2.032632 26 O -0.520644 1.096116 27 O -0.500997 1.184216 28 O -0.483128 1.412218 29 O -0.468385 1.717052 30 O -0.454683 2.117640 31 O -0.448222 2.189314 32 O -0.434594 1.233749 33 O -0.431572 1.602868 34 O -0.422305 1.205076 35 O -0.407080 1.349253 36 O -0.375012 1.253549 37 O -0.366771 1.477972 38 O -0.347165 1.487783 39 O -0.344001 1.857476 40 O -0.323325 2.272588 41 O -0.305361 1.564908 42 O -0.276579 1.386195 43 O -0.253470 1.979728 44 O -0.208137 1.643547 45 V -0.078561 1.674411 46 V -0.037984 2.228623 47 V 0.010753 1.441831 48 V 0.038878 1.874634 49 V 0.072928 2.405343 50 V 0.088559 0.959054 51 V 0.092701 1.074443 52 V 0.112218 0.993737 53 V 0.137173 1.117715 54 V 0.152188 1.617335 55 V 0.158752 1.298726 56 V 0.166593 1.237162 57 V 0.169845 1.456015 58 V 0.189227 1.294013 59 V 0.206504 1.426763 60 V 0.236086 1.749581 61 V 0.266984 1.512016 62 V 0.306770 1.979425 63 V 0.313449 1.566078 64 V 0.319137 1.781103 65 V 0.330618 1.673762 66 V 0.362354 2.199254 67 V 0.391147 1.760101 68 V 0.413368 1.923133 69 V 0.468286 1.835263 70 V 0.477730 2.867545 71 V 0.481998 2.494595 72 V 0.490038 2.329847 73 V 0.506036 1.956660 74 V 0.518617 2.099659 75 V 0.553016 2.094971 76 V 0.562466 2.113484 77 V 0.571571 2.233391 78 V 0.589030 1.890843 79 V 0.595219 2.131030 80 V 0.606541 2.188076 81 V 0.619432 2.185940 82 V 0.624277 2.210800 83 V 0.633269 2.322019 84 V 0.657992 2.347969 85 V 0.670742 2.281299 86 V 0.679800 2.456305 87 V 0.707136 2.519510 88 V 0.716203 2.500142 89 V 0.777555 2.388415 90 V 0.800502 2.614130 91 V 0.810316 2.683783 92 V 0.815709 2.795329 93 V 0.827659 2.672709 94 V 0.831374 2.649254 95 V 0.834057 2.695047 96 V 0.853120 2.691684 97 V 0.872583 2.709571 98 V 0.877550 2.454996 99 V 0.902568 2.656546 100 V 0.925779 2.733859 101 V 0.943595 2.814753 102 V 0.949681 2.603581 103 V 0.973660 2.656683 104 V 1.000186 3.036686 105 V 1.001988 2.674125 106 V 1.014239 2.406819 107 V 1.033994 2.844085 108 V 1.081778 2.512709 109 V 1.086068 2.907986 110 V 1.105006 2.753324 111 V 1.117950 2.712168 112 V 1.160997 3.127802 113 V 1.176412 3.951104 114 V 1.184424 2.905438 115 V 1.201885 2.566580 116 V 1.214035 2.571576 117 V 1.255231 2.453350 118 V 1.276552 2.689671 119 V 1.337976 2.676694 120 V 1.359674 2.624480 121 V 1.365943 2.874115 122 V 1.415593 2.643232 123 V 1.433824 2.602679 124 V 1.448908 2.640491 125 V 1.476886 2.661765 126 V 1.481500 2.704537 127 V 1.511457 2.774510 128 V 1.535291 2.755970 129 V 1.620733 2.812009 130 V 1.681169 2.880081 131 V 1.704217 2.973143 132 V 1.744074 3.058703 133 V 1.792060 2.890468 134 V 1.797192 2.946838 135 V 1.803595 2.905981 136 V 1.818318 2.949881 137 V 1.860342 3.230500 138 V 1.872271 3.146956 139 V 1.901059 3.126259 140 V 1.933730 3.366761 141 V 1.937061 3.393844 142 V 1.951437 3.367795 143 V 1.964340 3.443093 144 V 1.975693 3.421022 145 V 1.997455 3.406040 146 V 2.034274 3.408351 147 V 2.067418 3.360200 148 V 2.090705 3.469418 149 V 2.107007 3.494329 150 V 2.156374 3.560408 151 V 2.175045 3.523263 152 V 2.194751 3.493285 153 V 2.220215 3.508147 154 V 2.241254 3.780075 155 V 2.258996 3.589640 156 V 2.287026 3.580269 157 V 2.313847 3.776372 158 V 2.339222 3.723003 159 V 2.346008 3.699906 160 V 2.387806 3.831122 161 V 2.516132 4.230729 162 V 2.557426 3.884478 163 V 2.601045 4.094041 164 V 2.616155 3.944347 165 V 2.653172 4.427886 166 V 2.713336 4.321106 167 V 2.760379 4.553651 168 V 2.790844 4.958359 169 V 2.805339 4.600254 170 V 2.827911 4.674085 171 V 2.835035 5.070859 172 V 2.956774 4.800749 173 V 3.147526 4.953318 174 V 3.365127 5.210279 175 V 3.765799 10.301791 176 V 3.861909 10.441549 177 V 3.965103 12.681003 178 V 4.077074 10.186551 179 V 4.124435 10.188322 180 V 4.161308 10.301622 181 V 4.222089 10.218014 182 V 4.289367 10.542946 183 V 4.374690 10.249274 184 V 4.405827 10.192675 185 V 4.719900 10.479974 Total kinetic energy from orbitals= 8.528896931463D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 272.923 -5.968 244.911 15.275 -3.802 135.143 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 -0.033660458 -0.000727045 -0.004452276 2 6 -0.023127336 -0.009334458 -0.002729462 3 1 -0.001153274 0.001608645 -0.001153715 4 6 0.018787881 0.005089097 0.007136756 5 6 0.013868743 0.007317555 0.005842565 6 6 -0.003820651 -0.015920590 0.001817784 7 6 -0.010450942 0.011251132 -0.009901222 8 1 -0.000558444 -0.002280097 0.000495352 9 1 0.001468648 0.002322089 0.000558504 10 1 0.002806412 0.000158837 0.002198928 11 16 0.070233604 -0.029996902 0.085228645 12 8 -0.030359355 -0.036333394 -0.060617731 13 8 -0.014775361 0.057095822 -0.034158168 14 6 0.006584627 0.009642517 0.003215321 15 1 -0.005532078 -0.000423592 0.001404092 16 1 -0.005266079 0.001289156 -0.000693277 17 6 0.020762426 0.000209495 0.005536058 18 1 -0.002773996 0.003035951 0.001151568 19 1 -0.003034369 -0.004004217 -0.000879724 ------------------------------------------------------------------- Cartesian Forces: Max 0.085228645 RMS 0.021965942 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 0.082181375 RMS 0.015732845 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 --- -0.01822 0.00611 0.01237 0.01332 0.01608 Eigenvalues --- 0.01808 0.01977 0.01994 0.02134 0.02193 Eigenvalues --- 0.02646 0.02751 0.02824 0.03029 0.03784 Eigenvalues --- 0.04980 0.08827 0.10738 0.11059 0.11416 Eigenvalues --- 0.11722 0.12439 0.12586 0.12913 0.14018 Eigenvalues --- 0.17505 0.18484 0.18727 0.19745 0.21886 Eigenvalues --- 0.24889 0.28992 0.29706 0.32562 0.35154 Eigenvalues --- 0.35368 0.35546 0.35745 0.36042 0.36314 Eigenvalues --- 0.36790 0.37252 0.37339 0.47251 0.54251 Eigenvalues --- 0.54585 0.55943 0.57979 0.75005 0.79484 Eigenvalues --- 0.81897 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.55993 0.40558 -0.34349 -0.29731 0.28860 R16 D12 D17 D35 D3 1 -0.19377 -0.15185 -0.13032 -0.12727 -0.11679 RFO step: Lambda0=9.502647807D-04 Lambda=-4.05971452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.05445689 RMS(Int)= 0.00385639 Iteration 2 RMS(Cart)= 0.00464790 RMS(Int)= 0.00006264 Iteration 3 RMS(Cart)= 0.00003298 RMS(Int)= 0.00005967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75957 -0.00700 0.00000 0.00725 0.00725 2.76682 R2 2.76009 -0.01421 0.00000 -0.02848 -0.02848 2.73161 R3 2.59706 0.01568 0.00000 0.01482 0.01482 2.61187 R4 2.75833 -0.01065 0.00000 -0.02162 -0.02162 2.73671 R5 2.58604 0.01386 0.00000 0.00638 0.00638 2.59242 R6 2.05904 -0.00211 0.00000 -0.00438 -0.00438 2.05467 R7 2.55875 0.00781 0.00000 0.01293 0.01293 2.57168 R8 2.55791 0.00586 0.00000 0.00959 0.00958 2.56749 R9 2.06050 -0.00218 0.00000 -0.00476 -0.00476 2.05574 R10 2.73751 -0.00995 0.00000 -0.01992 -0.01992 2.71759 R11 2.05568 -0.00123 0.00000 -0.00255 -0.00255 2.05312 R12 2.06001 -0.00242 0.00000 -0.00466 -0.00466 2.05536 R13 2.69453 0.07036 0.00000 0.05901 0.05901 2.75354 R14 2.74361 0.07539 0.00000 0.06000 0.06000 2.80361 R15 3.97357 0.02610 0.00000 0.19203 0.19194 4.16551 R16 4.08151 0.00053 0.00000 0.07979 0.07990 4.16141 R17 2.04949 -0.00047 0.00000 -0.00808 -0.00812 2.04136 R18 2.04711 0.00180 0.00000 0.00329 0.00329 2.05040 R19 2.04794 0.00122 0.00000 -0.00013 -0.00013 2.04781 R20 2.04603 0.00281 0.00000 0.00437 0.00437 2.05040 A1 2.05206 0.00255 0.00000 -0.00185 -0.00185 2.05020 A2 2.12206 -0.00393 0.00000 0.00746 0.00746 2.12952 A3 2.10225 0.00125 0.00000 -0.00525 -0.00525 2.09699 A4 2.06088 0.00157 0.00000 0.00469 0.00469 2.06556 A5 2.11246 0.00219 0.00000 0.00275 0.00275 2.11521 A6 2.10315 -0.00366 0.00000 -0.00686 -0.00687 2.09629 A7 2.04272 0.00142 0.00000 0.00870 0.00870 2.05142 A8 2.12232 -0.00101 0.00000 -0.00039 -0.00039 2.12193 A9 2.11814 -0.00041 0.00000 -0.00832 -0.00832 2.10982 A10 2.12376 -0.00056 0.00000 -0.00198 -0.00199 2.12177 A11 2.04142 0.00129 0.00000 0.00781 0.00781 2.04924 A12 2.11795 -0.00073 0.00000 -0.00583 -0.00583 2.11212 A13 2.09826 -0.00174 0.00000 -0.00314 -0.00315 2.09511 A14 2.12732 -0.00171 0.00000 -0.01279 -0.01279 2.11453 A15 2.05758 0.00345 0.00000 0.01593 0.01593 2.07351 A16 2.10862 -0.00079 0.00000 0.00273 0.00272 2.11134 A17 2.12095 -0.00228 0.00000 -0.01696 -0.01696 2.10400 A18 2.05360 0.00307 0.00000 0.01423 0.01424 2.06784 A19 2.27703 -0.08218 0.00000 -0.18076 -0.18076 2.09627 A20 2.11821 0.02326 0.00000 -0.01819 -0.01808 2.10013 A21 1.98707 0.01446 0.00000 -0.01051 -0.01064 1.97643 A22 1.70448 0.03102 0.00000 0.01883 0.01902 1.72349 A23 2.16412 -0.00258 0.00000 -0.00040 -0.00038 2.16374 A24 2.13290 -0.00700 0.00000 -0.01881 -0.01890 2.11400 A25 1.74795 -0.01263 0.00000 0.01056 0.01074 1.75869 A26 1.97863 0.00835 0.00000 0.02122 0.02119 1.99982 A27 2.14312 -0.00267 0.00000 -0.00244 -0.00261 2.14051 A28 2.11778 -0.00383 0.00000 -0.01755 -0.01772 2.10006 A29 1.96297 0.00520 0.00000 0.03280 0.03262 1.99558 D1 -0.02051 0.00202 0.00000 0.00798 0.00800 -0.01251 D2 -3.03861 0.00125 0.00000 0.00311 0.00310 -3.03551 D3 2.99632 0.00100 0.00000 0.01082 0.01086 3.00718 D4 -0.02177 0.00023 0.00000 0.00595 0.00595 -0.01582 D5 3.14004 -0.00092 0.00000 -0.00342 -0.00339 3.13665 D6 -0.00301 -0.00171 0.00000 -0.00839 -0.00838 -0.01139 D7 0.12172 0.00047 0.00000 -0.00718 -0.00714 0.11458 D8 -3.02133 -0.00031 0.00000 -0.01214 -0.01213 -3.03345 D9 0.47168 0.00279 0.00000 -0.05226 -0.05229 0.41939 D10 -3.06063 -0.00020 0.00000 -0.00476 -0.00474 -3.06537 D11 -2.79821 0.00182 0.00000 -0.04907 -0.04909 -2.84730 D12 -0.04734 -0.00117 0.00000 -0.00157 -0.00154 -0.04888 D13 0.03422 -0.00121 0.00000 -0.00316 -0.00316 0.03107 D14 -3.11810 -0.00099 0.00000 -0.00389 -0.00389 -3.12199 D15 3.05300 -0.00002 0.00000 0.00238 0.00239 3.05539 D16 -0.09932 0.00020 0.00000 0.00166 0.00166 -0.09766 D17 1.03571 0.00454 0.00000 0.01031 0.01031 1.04602 D18 -0.37623 -0.00228 0.00000 0.05037 0.05046 -0.32577 D19 2.90581 0.00841 0.00000 0.03018 0.03008 2.93589 D20 -1.97941 0.00338 0.00000 0.00449 0.00450 -1.97491 D21 2.89184 -0.00345 0.00000 0.04455 0.04464 2.93648 D22 -0.10931 0.00725 0.00000 0.02436 0.02427 -0.08504 D23 0.01473 0.00040 0.00000 0.00345 0.00346 0.01819 D24 -3.13226 0.00077 0.00000 0.00406 0.00406 -3.12820 D25 -3.12838 -0.00042 0.00000 -0.00172 -0.00167 -3.13006 D26 0.00782 -0.00004 0.00000 -0.00110 -0.00108 0.00674 D27 -0.02339 -0.00007 0.00000 -0.00185 -0.00185 -0.02524 D28 3.12589 0.00011 0.00000 -0.00075 -0.00075 3.12514 D29 3.12940 -0.00031 0.00000 -0.00118 -0.00118 3.12823 D30 -0.00450 -0.00013 0.00000 -0.00008 -0.00008 -0.00458 D31 -0.00156 0.00053 0.00000 0.00184 0.00185 0.00029 D32 -3.13797 0.00018 0.00000 0.00134 0.00136 -3.13661 D33 3.13265 0.00033 0.00000 0.00066 0.00065 3.13330 D34 -0.00376 -0.00001 0.00000 0.00016 0.00016 -0.00360 D35 1.78131 -0.00681 0.00000 -0.02907 -0.02910 1.75221 D36 2.34435 -0.00543 0.00000 -0.05290 -0.05286 2.29149 D37 -0.69705 -0.00477 0.00000 0.00007 0.00024 -0.69680 D38 -2.87483 -0.00340 0.00000 0.01103 0.01091 -2.86391 Item Value Threshold Converged? Maximum Force 0.082181 0.000450 NO RMS Force 0.015733 0.000300 NO Maximum Displacement 0.303363 0.001800 NO RMS Displacement 0.055997 0.001200 NO Predicted change in Energy=-2.039727D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510001 -0.338969 0.903877 2 6 0 -0.775273 0.992946 0.356758 3 1 0 -1.236334 -2.386820 0.964627 4 6 0 -1.434865 -1.396216 0.562789 5 6 0 -1.930137 1.167101 -0.499541 6 6 0 -2.777098 0.139532 -0.769197 7 6 0 -2.520404 -1.166708 -0.225190 8 1 0 -2.102290 2.158584 -0.912757 9 1 0 -3.649964 0.281446 -1.400367 10 1 0 -3.212403 -1.971950 -0.461196 11 16 0 2.170923 -0.316547 -0.290752 12 8 0 1.799741 -1.279042 -1.319827 13 8 0 1.862257 1.123197 -0.472261 14 6 0 0.115732 2.021870 0.528212 15 1 0 0.889258 2.031222 1.282197 16 1 0 0.017228 2.947743 -0.028868 17 6 0 0.649535 -0.628223 1.598234 18 1 0 1.232949 0.132019 2.104171 19 1 0 0.850733 -1.641272 1.930694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464140 0.000000 3 H 2.173694 3.464809 0.000000 4 C 1.445506 2.487088 1.087283 0.000000 5 C 2.500924 1.448203 3.905831 2.818588 0.000000 6 C 2.857949 2.450182 3.429658 2.436042 1.358659 7 C 2.449830 2.836944 2.133817 1.360875 2.422880 8 H 3.474668 2.175168 4.993511 3.906315 1.087852 9 H 3.943834 3.443482 4.305631 3.402234 2.133934 10 H 3.439917 3.924189 2.471829 2.130647 3.391065 11 S 2.935131 3.288481 4.179881 3.859524 4.366177 12 O 3.341183 3.821461 3.957734 3.744416 4.535249 13 O 3.107940 2.767815 4.897564 4.276655 3.792746 14 C 2.471078 1.371850 4.631964 3.753513 2.443868 15 H 2.778283 2.169128 4.913053 4.203145 3.445328 16 H 3.456944 2.144294 5.569202 4.618291 2.680382 17 C 1.382144 2.489885 2.655301 2.450854 3.778698 18 H 2.168042 2.797785 3.706813 3.439272 4.225616 19 H 2.145214 3.472790 2.417638 2.674915 4.639638 6 7 8 9 10 6 C 0.000000 7 C 1.438088 0.000000 8 H 2.133670 3.421277 0.000000 9 H 1.086467 2.180389 2.481270 0.000000 10 H 2.177777 1.087647 4.300880 2.480181 0.000000 11 S 4.991976 4.768189 4.977300 5.955801 5.634679 12 O 4.823173 4.458084 5.216208 5.669294 5.132149 13 O 4.751776 4.951003 4.121128 5.652831 5.944092 14 C 3.687131 4.205218 2.648529 4.574818 5.292071 15 H 4.607480 4.911697 3.712601 5.555394 5.990695 16 H 4.030185 4.838060 2.428248 4.736923 5.900915 17 C 4.235090 3.696398 4.652302 5.320225 4.578364 18 H 4.933231 4.604375 4.932813 6.012233 5.546976 19 H 4.860229 4.029592 5.589675 5.920227 4.726474 11 12 13 14 15 11 S 0.000000 12 O 1.457110 0.000000 13 O 1.483605 2.548143 0.000000 14 C 3.219115 4.140912 2.204292 0.000000 15 H 3.103039 4.307825 2.202126 1.080242 0.000000 16 H 3.919512 4.765463 2.632432 1.085026 1.821905 17 C 2.445410 3.203376 2.970709 2.907384 2.688865 18 H 2.610873 3.746479 2.831336 2.702472 2.097794 19 H 2.903898 3.405541 3.799956 3.990713 3.729510 16 17 18 19 16 H 0.000000 17 C 3.979297 0.000000 18 H 3.735791 1.083656 0.000000 19 H 5.059019 1.085025 1.822291 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 -0.547604 -0.335912 0.903082 2 6 0 -0.796325 0.997160 0.351028 3 1 0 -1.285166 -2.380083 0.951169 4 6 0 -1.471479 -1.388611 0.545637 5 6 0 -1.934732 1.176854 -0.525915 6 6 0 -2.781851 0.153463 -0.810546 7 6 0 -2.541523 -1.153892 -0.261762 8 1 0 -2.094462 2.169069 -0.942349 9 1 0 -3.642515 0.299568 -1.457323 10 1 0 -3.233197 -1.955725 -0.510007 11 16 0 2.154427 -0.327254 -0.243192 12 8 0 1.796973 -1.288170 -1.278584 13 8 0 1.856292 1.113966 -0.430495 14 6 0 0.096602 2.021658 0.538264 15 1 0 0.856495 2.027350 1.306023 16 1 0 0.012763 2.947854 -0.020675 17 6 0 0.597806 -0.630772 1.618215 18 1 0 1.175840 0.126681 2.134405 19 1 0 0.787918 -1.644722 1.954432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6322926 0.7757724 0.6756669 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 692.2191180648 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\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.004707 0.006871 0.002888 Ang= -1.01 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) = -858.193649623 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 -0.013028091 0.000673462 -0.000075485 2 6 -0.008356256 -0.003812092 -0.000404144 3 1 -0.000568721 0.000317420 -0.000565796 4 6 0.007010927 0.001523337 0.001849914 5 6 0.005009085 0.002685044 0.001891269 6 6 -0.001496673 -0.005863450 0.000784282 7 6 -0.003824375 0.004126174 -0.003538510 8 1 -0.000385986 -0.000754762 0.000039763 9 1 0.000517515 0.001078393 0.000149091 10 1 0.001042108 -0.000214265 0.000906058 11 16 0.023822760 -0.013838723 0.026762253 12 8 -0.012031887 -0.010685988 -0.020529653 13 8 0.000246100 0.019800229 -0.010765232 14 6 0.001326081 0.004369891 0.000030831 15 1 -0.003000636 0.000101420 0.002064374 16 1 -0.002849108 0.000424552 0.000206399 17 6 0.010004281 -0.000099178 0.000388774 18 1 -0.001596159 0.001383650 0.000760505 19 1 -0.001840966 -0.001215115 0.000045306 ------------------------------------------------------------------- Cartesian Forces: Max 0.026762253 RMS 0.007548749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027014720 RMS 0.005199308 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 --- -0.01492 0.00618 0.01237 0.01336 0.01597 Eigenvalues --- 0.01804 0.01985 0.01994 0.02141 0.02193 Eigenvalues --- 0.02646 0.02751 0.02829 0.02925 0.03778 Eigenvalues --- 0.04994 0.08863 0.10746 0.11042 0.11403 Eigenvalues --- 0.11720 0.12439 0.12586 0.12913 0.14031 Eigenvalues --- 0.17506 0.18467 0.18718 0.19745 0.21806 Eigenvalues --- 0.24771 0.29425 0.30630 0.32558 0.35156 Eigenvalues --- 0.35367 0.35545 0.35744 0.36025 0.36308 Eigenvalues --- 0.36785 0.37252 0.37338 0.47218 0.54246 Eigenvalues --- 0.54567 0.55942 0.57884 0.74556 0.78138 Eigenvalues --- 0.81314 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.56517 0.39952 -0.34753 -0.30053 0.27306 R16 D12 D35 D3 D17 1 -0.17457 -0.15896 -0.15189 -0.12379 -0.11956 RFO step: Lambda0=2.056732019D-04 Lambda=-7.65401234D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.05287932 RMS(Int)= 0.00615583 Iteration 2 RMS(Cart)= 0.01620693 RMS(Int)= 0.00029476 Iteration 3 RMS(Cart)= 0.00011044 RMS(Int)= 0.00028830 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76682 -0.00326 0.00000 0.00377 0.00379 2.77061 R2 2.73161 -0.00458 0.00000 -0.01472 -0.01470 2.71691 R3 2.61187 0.00609 0.00000 0.01312 0.01312 2.62499 R4 2.73671 -0.00356 0.00000 -0.00625 -0.00625 2.73046 R5 2.59242 0.00473 0.00000 -0.00057 -0.00057 2.59185 R6 2.05467 -0.00060 0.00000 -0.00171 -0.00171 2.05295 R7 2.57168 0.00289 0.00000 0.00725 0.00725 2.57893 R8 2.56749 0.00227 0.00000 0.00439 0.00438 2.57188 R9 2.05574 -0.00064 0.00000 -0.00204 -0.00204 2.05370 R10 2.71759 -0.00324 0.00000 -0.00942 -0.00943 2.70816 R11 2.05312 -0.00036 0.00000 -0.00095 -0.00095 2.05218 R12 2.05536 -0.00070 0.00000 -0.00188 -0.00188 2.05347 R13 2.75354 0.02462 0.00000 0.03453 0.03453 2.78806 R14 2.80361 0.02701 0.00000 0.02922 0.02922 2.83282 R15 4.16551 0.01124 0.00000 0.25199 0.25181 4.41732 R16 4.16141 0.00192 0.00000 0.11980 0.11981 4.28122 R17 2.04136 0.00002 0.00000 -0.00255 -0.00215 2.03921 R18 2.05040 0.00051 0.00000 0.00130 0.00130 2.05170 R19 2.04781 0.00047 0.00000 0.00039 0.00039 2.04820 R20 2.05040 0.00081 0.00000 0.00183 0.00183 2.05223 A1 2.05020 0.00091 0.00000 0.00061 0.00052 2.05073 A2 2.12952 -0.00236 0.00000 0.00025 0.00010 2.12963 A3 2.09699 0.00135 0.00000 -0.00399 -0.00413 2.09286 A4 2.06556 0.00096 0.00000 0.00011 0.00011 2.06568 A5 2.11521 -0.00105 0.00000 0.00490 0.00485 2.12006 A6 2.09629 0.00010 0.00000 -0.00343 -0.00349 2.09280 A7 2.05142 0.00089 0.00000 0.00789 0.00788 2.05930 A8 2.12193 -0.00051 0.00000 0.00016 0.00018 2.12210 A9 2.10982 -0.00037 0.00000 -0.00806 -0.00807 2.10175 A10 2.12177 -0.00049 0.00000 -0.00058 -0.00058 2.12119 A11 2.04924 0.00081 0.00000 0.00549 0.00548 2.05472 A12 2.11212 -0.00032 0.00000 -0.00494 -0.00494 2.10718 A13 2.09511 -0.00062 0.00000 -0.00106 -0.00109 2.09403 A14 2.11453 -0.00087 0.00000 -0.00982 -0.00981 2.10471 A15 2.07351 0.00148 0.00000 0.01085 0.01086 2.08437 A16 2.11134 -0.00026 0.00000 0.00064 0.00063 2.11197 A17 2.10400 -0.00111 0.00000 -0.01146 -0.01145 2.09254 A18 2.06784 0.00136 0.00000 0.01080 0.01080 2.07864 A19 2.09627 -0.02227 0.00000 -0.05109 -0.05109 2.04518 A20 2.10013 0.00642 0.00000 -0.03482 -0.03415 2.06598 A21 1.97643 0.00429 0.00000 0.02468 0.02435 2.00078 A22 1.72349 0.00965 0.00000 0.00399 0.00398 1.72748 A23 2.16374 -0.00121 0.00000 -0.00806 -0.00775 2.15599 A24 2.11400 -0.00219 0.00000 -0.01068 -0.01091 2.10309 A25 1.75869 -0.00269 0.00000 0.04661 0.04670 1.80539 A26 1.99982 0.00301 0.00000 0.01894 0.01887 2.01869 A27 2.14051 -0.00141 0.00000 -0.00982 -0.01001 2.13050 A28 2.10006 -0.00174 0.00000 -0.01937 -0.01957 2.08049 A29 1.99558 0.00236 0.00000 0.01985 0.01964 2.01523 D1 -0.01251 0.00086 0.00000 0.01277 0.01279 0.00028 D2 -3.03551 0.00071 0.00000 -0.00217 -0.00219 -3.03770 D3 3.00718 0.00003 0.00000 -0.01678 -0.01680 2.99038 D4 -0.01582 -0.00011 0.00000 -0.03173 -0.03178 -0.04760 D5 3.13665 -0.00058 0.00000 -0.01364 -0.01362 3.12303 D6 -0.01139 -0.00093 0.00000 -0.01546 -0.01546 -0.02684 D7 0.11458 0.00050 0.00000 0.01503 0.01502 0.12960 D8 -3.03345 0.00015 0.00000 0.01322 0.01318 -3.02027 D9 0.41939 0.00187 0.00000 -0.00076 -0.00081 0.41858 D10 -3.06537 -0.00047 0.00000 -0.03006 -0.03006 -3.09543 D11 -2.84730 0.00098 0.00000 -0.03076 -0.03077 -2.87807 D12 -0.04888 -0.00136 0.00000 -0.06007 -0.06002 -0.10890 D13 0.03107 -0.00030 0.00000 -0.00253 -0.00253 0.02853 D14 -3.12199 -0.00027 0.00000 -0.00556 -0.00555 -3.12754 D15 3.05539 -0.00024 0.00000 0.01283 0.01279 3.06818 D16 -0.09766 -0.00021 0.00000 0.00981 0.00977 -0.08789 D17 1.04602 0.00049 0.00000 -0.01981 -0.01981 1.02621 D18 -0.32577 -0.00095 0.00000 0.03943 0.03950 -0.28627 D19 2.93589 0.00303 0.00000 0.03607 0.03600 2.97190 D20 -1.97491 0.00029 0.00000 -0.03527 -0.03527 -2.01019 D21 2.93648 -0.00116 0.00000 0.02397 0.02404 2.96052 D22 -0.08504 0.00283 0.00000 0.02061 0.02054 -0.06450 D23 0.01819 0.00038 0.00000 0.00752 0.00752 0.02570 D24 -3.12820 0.00040 0.00000 0.00355 0.00357 -3.12463 D25 -3.13006 0.00002 0.00000 0.00570 0.00569 -3.12436 D26 0.00674 0.00004 0.00000 0.00173 0.00175 0.00849 D27 -0.02524 -0.00024 0.00000 -0.00581 -0.00580 -0.03104 D28 3.12514 -0.00004 0.00000 -0.00178 -0.00178 3.12336 D29 3.12823 -0.00027 0.00000 -0.00275 -0.00276 3.12547 D30 -0.00458 -0.00008 0.00000 0.00128 0.00126 -0.00332 D31 0.00029 0.00023 0.00000 0.00351 0.00352 0.00381 D32 -3.13661 0.00022 0.00000 0.00746 0.00749 -3.12912 D33 3.13330 0.00002 0.00000 -0.00053 -0.00056 3.13274 D34 -0.00360 0.00001 0.00000 0.00341 0.00342 -0.00018 D35 1.75221 -0.00351 0.00000 -0.12895 -0.12725 1.62495 D36 2.29149 -0.00354 0.00000 -0.14079 -0.14249 2.14900 D37 -0.69680 -0.00011 0.00000 0.11418 0.11473 -0.58208 D38 -2.86391 -0.00015 0.00000 0.10954 0.10935 -2.75456 Item Value Threshold Converged? Maximum Force 0.027015 0.000450 NO RMS Force 0.005199 0.000300 NO Maximum Displacement 0.250530 0.001800 NO RMS Displacement 0.049487 0.001200 NO Predicted change in Energy=-4.300483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516783 -0.330283 0.919043 2 6 0 -0.780848 0.998607 0.358774 3 1 0 -1.225046 -2.381976 0.966030 4 6 0 -1.423204 -1.390140 0.569536 5 6 0 -1.927607 1.163837 -0.504574 6 6 0 -2.770609 0.129909 -0.774021 7 6 0 -2.508859 -1.168624 -0.227157 8 1 0 -2.106127 2.149990 -0.924937 9 1 0 -3.637540 0.275446 -1.411653 10 1 0 -3.184882 -1.986597 -0.461082 11 16 0 2.196324 -0.390945 -0.310930 12 8 0 1.682414 -1.236658 -1.405194 13 8 0 1.994831 1.089160 -0.436970 14 6 0 0.094889 2.038651 0.539139 15 1 0 0.873156 2.039742 1.286645 16 1 0 -0.032606 2.967573 -0.008241 17 6 0 0.653134 -0.619032 1.610041 18 1 0 1.237950 0.151616 2.098763 19 1 0 0.820999 -1.630360 1.968393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466145 0.000000 3 H 2.171011 3.463295 0.000000 4 C 1.437724 2.482570 1.086376 0.000000 5 C 2.499901 1.444897 3.902443 2.816192 0.000000 6 C 2.856217 2.448880 3.424341 2.435405 1.360978 7 C 2.446417 2.833060 2.131688 1.364710 2.419750 8 H 3.475346 2.174848 4.989066 3.902865 1.086771 9 H 3.941849 3.437741 4.305275 3.406255 2.129766 10 H 3.430288 3.919565 2.456406 2.126369 3.392325 11 S 2.979507 3.353045 4.159400 3.856760 4.411537 12 O 3.325666 3.765056 3.922726 3.683474 4.427837 13 O 3.187757 2.888910 4.938098 4.340847 3.923732 14 C 2.475948 1.371546 4.633186 3.749952 2.438263 15 H 2.772018 2.163478 4.904777 4.189464 3.438016 16 H 3.459789 2.138081 5.566758 4.610559 2.662863 17 C 1.389086 2.497745 2.655236 2.447128 3.782915 18 H 2.168652 2.796515 3.710596 3.434718 4.221695 19 H 2.140326 3.473939 2.399158 2.655364 4.634430 6 7 8 9 10 6 C 0.000000 7 C 1.433096 0.000000 8 H 2.131910 3.415009 0.000000 9 H 1.085967 2.182268 2.469014 0.000000 10 H 2.179254 1.086650 4.300026 2.495060 0.000000 11 S 5.015593 4.769754 5.034327 5.974081 5.614805 12 O 4.700564 4.354212 5.104221 5.530679 5.014412 13 O 4.872699 5.042305 4.263957 5.773711 6.024143 14 C 3.684938 4.201586 2.645825 4.565688 5.287718 15 H 4.601178 4.901350 3.712059 5.544360 5.977761 16 H 4.016892 4.825752 2.410034 4.713031 5.889457 17 C 4.238712 3.698046 4.659090 5.323590 4.570574 18 H 4.931724 4.603424 4.931441 6.009056 5.539513 19 H 4.849643 4.015170 5.588423 5.910616 4.698547 11 12 13 14 15 11 S 0.000000 12 O 1.475380 0.000000 13 O 1.499066 2.538601 0.000000 14 C 3.322889 4.126538 2.337542 0.000000 15 H 3.195506 4.316908 2.265526 1.079104 0.000000 16 H 4.042202 4.750613 2.796917 1.085714 1.832486 17 C 2.474589 3.245384 2.984682 2.919204 2.687392 18 H 2.649429 3.795071 2.807454 2.701835 2.087493 19 H 2.936492 3.504016 3.815684 4.003954 3.733249 16 17 18 19 16 H 0.000000 17 C 3.994097 0.000000 18 H 3.739437 1.083863 0.000000 19 H 5.077077 1.085992 1.834743 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 -0.561702 -0.290757 0.931220 2 6 0 -0.812820 1.020240 0.324750 3 1 0 -1.272659 -2.339827 1.026826 4 6 0 -1.461607 -1.360675 0.595812 5 6 0 -1.941184 1.158996 -0.567029 6 6 0 -2.779329 0.117453 -0.821912 7 6 0 -2.530217 -1.163616 -0.229824 8 1 0 -2.110006 2.131724 -1.021310 9 1 0 -3.632647 0.243431 -1.481685 10 1 0 -3.201962 -1.988252 -0.452403 11 16 0 2.176397 -0.390151 -0.239421 12 8 0 1.684636 -1.269164 -1.317500 13 8 0 1.978923 1.085402 -0.415333 14 6 0 0.059913 2.065132 0.491108 15 1 0 0.822431 2.089133 1.254296 16 1 0 -0.055298 2.976714 -0.087269 17 6 0 0.593294 -0.558309 1.655071 18 1 0 1.168498 0.226929 2.131829 19 1 0 0.752732 -1.558115 2.047940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6110400 0.7665687 0.6729127 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.2010461157 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\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012739 -0.000842 0.002597 Ang= 1.49 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) = -858.198258979 A.U. after 14 cycles NFock= 14 Conv=0.90D-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 -0.000605230 0.000361778 0.000867404 2 6 -0.001944596 -0.001066701 0.000036623 3 1 -0.000042183 -0.000010740 -0.000038112 4 6 0.000279093 -0.000099546 -0.000237104 5 6 0.000460611 0.000261791 0.000321351 6 6 -0.000236995 -0.000298157 0.000004360 7 6 -0.000237124 0.000217786 -0.000157834 8 1 -0.000057572 -0.000031953 -0.000043460 9 1 0.000032577 0.000097684 0.000013375 10 1 0.000081050 -0.000050118 0.000034364 11 16 0.003827175 -0.002897248 0.002745788 12 8 -0.002586626 -0.000797793 -0.002032107 13 8 0.003459815 0.001851511 -0.002002686 14 6 -0.001270818 0.001993232 -0.000075487 15 1 -0.000774988 0.000494517 0.000872077 16 1 -0.000851400 0.000042746 0.000296036 17 6 0.000852167 0.000002224 -0.000910025 18 1 -0.000208480 -0.000034374 0.000131099 19 1 -0.000176476 -0.000036638 0.000174338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827175 RMS 0.001170857 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 0.004154089 RMS 0.000884949 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 --- -0.01580 0.00856 0.01235 0.01338 0.01599 Eigenvalues --- 0.01796 0.01978 0.02002 0.02137 0.02192 Eigenvalues --- 0.02625 0.02734 0.02789 0.02832 0.03738 Eigenvalues --- 0.04964 0.08859 0.10737 0.11046 0.11402 Eigenvalues --- 0.11720 0.12439 0.12586 0.12910 0.14012 Eigenvalues --- 0.17500 0.18465 0.18699 0.19727 0.21778 Eigenvalues --- 0.24728 0.29417 0.30421 0.32535 0.35148 Eigenvalues --- 0.35361 0.35542 0.35735 0.35959 0.36301 Eigenvalues --- 0.36765 0.37252 0.37338 0.47207 0.54245 Eigenvalues --- 0.54559 0.55922 0.57853 0.74439 0.78042 Eigenvalues --- 0.81154 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.59230 0.38637 -0.34280 -0.29658 0.26169 R16 D12 D35 D3 D17 1 -0.18628 -0.15375 -0.14110 -0.12439 -0.10917 RFO step: Lambda0=5.952025278D-05 Lambda=-1.17342496D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03576364 RMS(Int)= 0.00199490 Iteration 2 RMS(Cart)= 0.00349375 RMS(Int)= 0.00028976 Iteration 3 RMS(Cart)= 0.00001458 RMS(Int)= 0.00028966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77061 -0.00023 0.00000 -0.00638 -0.00637 2.76424 R2 2.71691 0.00011 0.00000 -0.00640 -0.00639 2.71052 R3 2.62499 0.00011 0.00000 0.01200 0.01200 2.63700 R4 2.73046 -0.00029 0.00000 -0.00296 -0.00296 2.72750 R5 2.59185 0.00165 0.00000 0.00720 0.00720 2.59905 R6 2.05295 -0.00001 0.00000 -0.00012 -0.00012 2.05283 R7 2.57893 0.00018 0.00000 0.00381 0.00381 2.58274 R8 2.57188 0.00017 0.00000 0.00226 0.00225 2.57413 R9 2.05370 0.00000 0.00000 -0.00008 -0.00008 2.05362 R10 2.70816 -0.00015 0.00000 -0.00433 -0.00434 2.70381 R11 2.05218 -0.00002 0.00000 -0.00011 -0.00011 2.05207 R12 2.05347 -0.00002 0.00000 -0.00010 -0.00010 2.05337 R13 2.78806 0.00287 0.00000 0.00809 0.00809 2.79616 R14 2.83282 0.00388 0.00000 0.01069 0.01069 2.84351 R15 4.41732 0.00415 0.00000 0.09022 0.09007 4.50739 R16 4.28122 0.00084 0.00000 0.04149 0.04147 4.32270 R17 2.03921 0.00035 0.00000 0.00155 0.00192 2.04113 R18 2.05170 -0.00001 0.00000 0.00008 0.00008 2.05178 R19 2.04820 -0.00008 0.00000 0.00101 0.00101 2.04921 R20 2.05223 0.00006 0.00000 0.00077 0.00077 2.05300 A1 2.05073 -0.00010 0.00000 0.00059 0.00054 2.05126 A2 2.12963 -0.00005 0.00000 -0.00485 -0.00495 2.12468 A3 2.09286 0.00010 0.00000 0.00100 0.00088 2.09375 A4 2.06568 0.00012 0.00000 0.00190 0.00192 2.06760 A5 2.12006 0.00023 0.00000 0.00097 0.00094 2.12100 A6 2.09280 -0.00035 0.00000 -0.00217 -0.00219 2.09061 A7 2.05930 0.00005 0.00000 0.00187 0.00185 2.06115 A8 2.12210 0.00002 0.00000 -0.00014 -0.00011 2.12199 A9 2.10175 -0.00007 0.00000 -0.00172 -0.00173 2.10002 A10 2.12119 0.00008 0.00000 -0.00094 -0.00094 2.12025 A11 2.05472 0.00004 0.00000 0.00178 0.00178 2.05650 A12 2.10718 -0.00012 0.00000 -0.00086 -0.00086 2.10632 A13 2.09403 -0.00010 0.00000 -0.00128 -0.00129 2.09274 A14 2.10471 -0.00005 0.00000 -0.00076 -0.00075 2.10396 A15 2.08437 0.00015 0.00000 0.00200 0.00201 2.08638 A16 2.11197 -0.00003 0.00000 -0.00031 -0.00031 2.11166 A17 2.09254 -0.00008 0.00000 -0.00131 -0.00131 2.09123 A18 2.07864 0.00011 0.00000 0.00161 0.00161 2.08024 A19 2.04518 -0.00326 0.00000 -0.00800 -0.00800 2.03718 A20 2.06598 0.00002 0.00000 -0.02152 -0.02126 2.04472 A21 2.00078 0.00003 0.00000 0.02955 0.02966 2.03044 A22 1.72748 0.00170 0.00000 0.01032 0.01027 1.73775 A23 2.15599 0.00042 0.00000 -0.00272 -0.00273 2.15326 A24 2.10309 -0.00078 0.00000 -0.00611 -0.00646 2.09663 A25 1.80539 0.00045 0.00000 0.03568 0.03566 1.84105 A26 2.01869 0.00029 0.00000 0.00583 0.00576 2.02445 A27 2.13050 -0.00008 0.00000 -0.01048 -0.01137 2.11913 A28 2.08049 -0.00013 0.00000 -0.01053 -0.01143 2.06906 A29 2.01523 0.00007 0.00000 -0.00355 -0.00453 2.01070 D1 0.00028 0.00005 0.00000 0.00464 0.00465 0.00493 D2 -3.03770 0.00010 0.00000 -0.00301 -0.00302 -3.04072 D3 2.99038 -0.00027 0.00000 -0.01986 -0.01982 2.97056 D4 -0.04760 -0.00022 0.00000 -0.02752 -0.02749 -0.07510 D5 3.12303 -0.00011 0.00000 -0.00726 -0.00728 3.11575 D6 -0.02684 -0.00011 0.00000 -0.00635 -0.00635 -0.03320 D7 0.12960 0.00021 0.00000 0.01723 0.01727 0.14687 D8 -3.02027 0.00021 0.00000 0.01815 0.01819 -3.00208 D9 0.41858 0.00038 0.00000 0.05796 0.05777 0.47635 D10 -3.09543 -0.00004 0.00000 -0.02008 -0.01992 -3.11535 D11 -2.87807 0.00003 0.00000 0.03283 0.03267 -2.84540 D12 -0.10890 -0.00038 0.00000 -0.04521 -0.04502 -0.15392 D13 0.02853 0.00005 0.00000 0.00066 0.00067 0.02920 D14 -3.12754 0.00000 0.00000 -0.00123 -0.00123 -3.12877 D15 3.06818 0.00003 0.00000 0.00838 0.00839 3.07657 D16 -0.08789 -0.00001 0.00000 0.00649 0.00649 -0.08141 D17 1.02621 -0.00099 0.00000 -0.04394 -0.04393 0.98228 D18 -0.28627 -0.00033 0.00000 -0.02725 -0.02722 -0.31348 D19 2.97190 0.00044 0.00000 0.00460 0.00455 2.97645 D20 -2.01019 -0.00096 0.00000 -0.05195 -0.05194 -2.06213 D21 2.96052 -0.00031 0.00000 -0.03526 -0.03523 2.92529 D22 -0.06450 0.00047 0.00000 -0.00342 -0.00346 -0.06796 D23 0.02570 0.00008 0.00000 0.00269 0.00269 0.02840 D24 -3.12463 0.00002 0.00000 0.00022 0.00022 -3.12441 D25 -3.12436 0.00009 0.00000 0.00364 0.00365 -3.12071 D26 0.00849 0.00003 0.00000 0.00117 0.00118 0.00967 D27 -0.03104 -0.00008 0.00000 -0.00444 -0.00445 -0.03549 D28 3.12336 -0.00004 0.00000 -0.00193 -0.00193 3.12143 D29 3.12547 -0.00004 0.00000 -0.00251 -0.00251 3.12296 D30 -0.00332 0.00001 0.00000 0.00000 0.00000 -0.00332 D31 0.00381 0.00001 0.00000 0.00289 0.00289 0.00669 D32 -3.12912 0.00007 0.00000 0.00535 0.00536 -3.12376 D33 3.13274 -0.00003 0.00000 0.00039 0.00038 3.13312 D34 -0.00018 0.00003 0.00000 0.00285 0.00285 0.00267 D35 1.62495 -0.00157 0.00000 -0.11784 -0.11642 1.50853 D36 2.14900 -0.00183 0.00000 -0.11771 -0.11913 2.02987 D37 -0.58208 -0.00012 0.00000 0.11049 0.11083 -0.47125 D38 -2.75456 -0.00011 0.00000 0.10034 0.10006 -2.65449 Item Value Threshold Converged? Maximum Force 0.004154 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.174763 0.001800 NO RMS Displacement 0.035083 0.001200 NO Predicted change in Energy=-6.011146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514110 -0.326836 0.912798 2 6 0 -0.780291 0.996570 0.349367 3 1 0 -1.212255 -2.379956 0.960714 4 6 0 -1.415166 -1.387967 0.567194 5 6 0 -1.928209 1.160121 -0.510133 6 6 0 -2.773403 0.124696 -0.772898 7 6 0 -2.506525 -1.170333 -0.226221 8 1 0 -2.109304 2.144761 -0.932824 9 1 0 -3.643076 0.269382 -1.406884 10 1 0 -3.179247 -1.991853 -0.456962 11 16 0 2.189467 -0.435814 -0.297301 12 8 0 1.589933 -1.194603 -1.417212 13 8 0 2.077129 1.063438 -0.359015 14 6 0 0.092736 2.043872 0.529888 15 1 0 0.852685 2.058366 1.297301 16 1 0 -0.045104 2.969390 -0.020822 17 6 0 0.675869 -0.613492 1.582890 18 1 0 1.238391 0.161028 2.092399 19 1 0 0.830067 -1.620856 1.959324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462774 0.000000 3 H 2.169102 3.458506 0.000000 4 C 1.434344 2.477202 1.086312 0.000000 5 C 2.497088 1.443332 3.899760 2.813645 0.000000 6 C 2.854795 2.447885 3.422847 2.434914 1.362168 7 C 2.445111 2.829603 2.132402 1.366725 2.417865 8 H 3.472716 2.174543 4.986307 3.900263 1.086729 9 H 3.940409 3.436388 4.305044 3.406960 2.130340 10 H 3.428042 3.916099 2.455501 2.127335 3.391587 11 S 2.964042 3.359965 4.115095 3.827183 4.421263 12 O 3.257141 3.679674 3.861587 3.606367 4.329532 13 O 3.203887 2.944677 4.941528 4.366163 4.009354 14 C 2.476921 1.375357 4.632372 3.748691 2.438623 15 H 2.775817 2.166241 4.906727 4.189680 3.436136 16 H 3.457849 2.137653 5.562478 4.605366 2.656871 17 C 1.395438 2.496854 2.659419 2.450281 3.782548 18 H 2.168117 2.794882 3.707152 3.430307 4.218853 19 H 2.139280 3.469313 2.396776 2.652044 4.630350 6 7 8 9 10 6 C 0.000000 7 C 1.430797 0.000000 8 H 2.132432 3.412758 0.000000 9 H 1.085911 2.181397 2.468651 0.000000 10 H 2.178143 1.086596 4.299163 2.496132 0.000000 11 S 5.017016 4.753621 5.053978 5.978883 5.591944 12 O 4.603738 4.266148 5.007030 5.433944 4.929784 13 O 4.957842 5.100711 4.361736 5.869353 6.080616 14 C 3.687173 4.202258 2.645504 4.566858 5.288367 15 H 4.601447 4.902031 3.708680 5.543009 5.978142 16 H 4.012670 4.820590 2.402641 4.707082 5.884471 17 C 4.241714 3.702781 4.657679 5.326491 4.574144 18 H 4.930086 4.601404 4.928919 6.007116 5.536214 19 H 4.847370 4.014029 5.584291 5.908754 4.695815 11 12 13 14 15 11 S 0.000000 12 O 1.479663 0.000000 13 O 1.504720 2.540845 0.000000 14 C 3.351025 4.064545 2.385208 0.000000 15 H 3.248180 4.300456 2.287472 1.080118 0.000000 16 H 4.082298 4.686373 2.872438 1.085755 1.836692 17 C 2.420262 3.189642 2.923460 2.917266 2.692889 18 H 2.640347 3.778716 2.743584 2.701679 2.093046 19 H 2.888711 3.487132 3.759693 4.002147 3.738377 16 17 18 19 16 H 0.000000 17 C 3.991082 0.000000 18 H 3.741652 1.084395 0.000000 19 H 5.075161 1.086399 1.832907 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 -0.548037 -0.270019 0.930190 2 6 0 -0.806870 1.028512 0.308474 3 1 0 -1.250044 -2.318324 1.059174 4 6 0 -1.447709 -1.343748 0.621906 5 6 0 -1.946674 1.156766 -0.567656 6 6 0 -2.791194 0.112179 -0.793766 7 6 0 -2.531463 -1.158716 -0.189990 8 1 0 -2.122272 2.122729 -1.033556 9 1 0 -3.654840 0.230837 -1.441252 10 1 0 -3.203449 -1.988452 -0.391646 11 16 0 2.166211 -0.433982 -0.249439 12 8 0 1.575575 -1.239040 -1.341426 13 8 0 2.056962 1.061421 -0.376004 14 6 0 0.066247 2.081425 0.452165 15 1 0 0.819232 2.127631 1.225168 16 1 0 -0.065037 2.982805 -0.138717 17 6 0 0.635336 -0.529395 1.622722 18 1 0 1.194520 0.265410 2.103879 19 1 0 0.784419 -1.519997 2.043131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6265568 0.7696600 0.6747121 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9490229287 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= 4.67D-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\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004117 -0.005068 0.003641 Ang= 0.86 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) = -858.198803636 A.U. after 14 cycles NFock= 14 Conv=0.70D-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 0.002254981 -0.000628549 0.000633506 2 6 0.000467584 0.001304863 -0.000140954 3 1 -0.000010430 -0.000008559 0.000021746 4 6 -0.000486454 -0.000367888 -0.000353112 5 6 -0.000229043 -0.000043785 -0.000352875 6 6 0.000016843 0.000533956 -0.000103892 7 6 0.000290175 -0.000350215 0.000312899 8 1 -0.000013585 -0.000006627 -0.000013454 9 1 -0.000015356 0.000014970 0.000024381 10 1 -0.000008089 -0.000008646 -0.000000185 11 16 -0.001681155 0.001087449 0.000524538 12 8 0.000354779 0.000698153 0.000951787 13 8 0.002539427 -0.001271833 -0.001884669 14 6 -0.002106785 -0.000023074 0.001133613 15 1 -0.000273088 0.000190692 -0.000535938 16 1 0.000062893 0.000018756 0.000033231 17 6 -0.001870382 -0.000684810 0.000549144 18 1 0.000671242 -0.000371026 -0.000832554 19 1 0.000036444 -0.000083827 0.000032788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539427 RMS 0.000818750 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 0.002978675 RMS 0.000791735 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 --- -0.01442 0.00901 0.01236 0.01338 0.01570 Eigenvalues --- 0.01795 0.01957 0.02004 0.02125 0.02191 Eigenvalues --- 0.02607 0.02719 0.02791 0.02832 0.03718 Eigenvalues --- 0.04956 0.08850 0.10731 0.11048 0.11402 Eigenvalues --- 0.11720 0.12439 0.12586 0.12907 0.14003 Eigenvalues --- 0.17490 0.18465 0.18695 0.19718 0.21775 Eigenvalues --- 0.24723 0.29404 0.30401 0.32527 0.35140 Eigenvalues --- 0.35355 0.35540 0.35726 0.35920 0.36298 Eigenvalues --- 0.36754 0.37251 0.37338 0.47210 0.54244 Eigenvalues --- 0.54559 0.55920 0.57861 0.74525 0.78158 Eigenvalues --- 0.81121 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.67294 0.35433 -0.33093 -0.27058 0.24729 R16 D12 D3 R3 D8 1 -0.21513 -0.11947 -0.10703 0.09317 0.09301 RFO step: Lambda0=2.851560444D-04 Lambda=-1.02255782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02158216 RMS(Int)= 0.00024437 Iteration 2 RMS(Cart)= 0.00030865 RMS(Int)= 0.00009930 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76424 0.00238 0.00000 -0.00800 -0.00799 2.75625 R2 2.71052 0.00062 0.00000 -0.00721 -0.00720 2.70332 R3 2.63700 -0.00088 0.00000 0.01113 0.01113 2.64813 R4 2.72750 0.00041 0.00000 -0.00606 -0.00606 2.72144 R5 2.59905 -0.00014 0.00000 0.00841 0.00841 2.60746 R6 2.05283 0.00001 0.00000 -0.00009 -0.00009 2.05274 R7 2.58274 -0.00035 0.00000 0.00386 0.00386 2.58659 R8 2.57413 -0.00032 0.00000 0.00325 0.00324 2.57737 R9 2.05362 0.00000 0.00000 -0.00003 -0.00003 2.05359 R10 2.70381 0.00019 0.00000 -0.00551 -0.00553 2.69829 R11 2.05207 0.00000 0.00000 -0.00006 -0.00006 2.05201 R12 2.05337 0.00001 0.00000 0.00000 0.00000 2.05337 R13 2.79616 -0.00122 0.00000 -0.00141 -0.00141 2.79475 R14 2.84351 -0.00182 0.00000 0.00768 0.00768 2.85119 R15 4.50739 0.00104 0.00000 -0.08582 -0.08583 4.42156 R16 4.32270 -0.00014 0.00000 -0.02308 -0.02309 4.29960 R17 2.04113 -0.00048 0.00000 -0.00133 -0.00130 2.03983 R18 2.05178 -0.00001 0.00000 -0.00005 -0.00005 2.05173 R19 2.04921 -0.00031 0.00000 0.00056 0.00056 2.04977 R20 2.05300 0.00009 0.00000 0.00061 0.00061 2.05361 A1 2.05126 -0.00055 0.00000 0.00039 0.00036 2.05163 A2 2.12468 0.00234 0.00000 -0.00547 -0.00553 2.11915 A3 2.09375 -0.00180 0.00000 0.00225 0.00218 2.09592 A4 2.06760 -0.00050 0.00000 0.00367 0.00368 2.07127 A5 2.12100 0.00239 0.00000 -0.00662 -0.00664 2.11436 A6 2.09061 -0.00189 0.00000 0.00207 0.00204 2.09265 A7 2.06115 -0.00020 0.00000 0.00198 0.00197 2.06313 A8 2.12199 0.00039 0.00000 -0.00095 -0.00094 2.12105 A9 2.10002 -0.00020 0.00000 -0.00104 -0.00104 2.09898 A10 2.12025 0.00043 0.00000 -0.00220 -0.00219 2.11806 A11 2.05650 -0.00019 0.00000 0.00238 0.00237 2.05887 A12 2.10632 -0.00024 0.00000 -0.00021 -0.00022 2.10611 A13 2.09274 0.00010 0.00000 -0.00120 -0.00121 2.09153 A14 2.10396 -0.00006 0.00000 -0.00025 -0.00024 2.10372 A15 2.08638 -0.00004 0.00000 0.00142 0.00143 2.08781 A16 2.11166 0.00013 0.00000 0.00004 0.00003 2.11169 A17 2.09123 -0.00006 0.00000 -0.00091 -0.00091 2.09032 A18 2.08024 -0.00006 0.00000 0.00086 0.00086 2.08110 A19 2.03718 -0.00025 0.00000 -0.00597 -0.00597 2.03121 A20 2.04472 -0.00298 0.00000 -0.00793 -0.00795 2.03677 A21 2.03044 -0.00234 0.00000 -0.01565 -0.01561 2.01483 A22 1.73775 -0.00012 0.00000 0.00912 0.00915 1.74690 A23 2.15326 0.00112 0.00000 -0.00096 -0.00118 2.15207 A24 2.09663 -0.00052 0.00000 -0.00164 -0.00178 2.09485 A25 1.84105 0.00055 0.00000 -0.00437 -0.00434 1.83671 A26 2.02445 -0.00056 0.00000 -0.00195 -0.00216 2.02229 A27 2.11913 0.00078 0.00000 -0.00677 -0.00721 2.11192 A28 2.06906 -0.00016 0.00000 -0.00794 -0.00839 2.06068 A29 2.01070 -0.00022 0.00000 -0.00672 -0.00722 2.00348 D1 0.00493 -0.00027 0.00000 0.00150 0.00149 0.00642 D2 -3.04072 -0.00020 0.00000 0.01199 0.01197 -3.02876 D3 2.97056 -0.00052 0.00000 -0.01658 -0.01655 2.95401 D4 -0.07510 -0.00045 0.00000 -0.00610 -0.00608 -0.08117 D5 3.11575 0.00015 0.00000 -0.00400 -0.00401 3.11174 D6 -0.03320 0.00021 0.00000 -0.00530 -0.00531 -0.03851 D7 0.14687 -0.00005 0.00000 0.01456 0.01459 0.16146 D8 -3.00208 0.00002 0.00000 0.01326 0.01329 -2.98879 D9 0.47635 -0.00084 0.00000 0.05873 0.05862 0.53497 D10 -3.11535 0.00011 0.00000 0.00298 0.00307 -3.11228 D11 -2.84540 -0.00095 0.00000 0.04001 0.03992 -2.80548 D12 -0.15392 -0.00001 0.00000 -0.01574 -0.01563 -0.16955 D13 0.02920 0.00016 0.00000 0.00358 0.00360 0.03280 D14 -3.12877 0.00002 0.00000 0.00122 0.00124 -3.12754 D15 3.07657 0.00034 0.00000 -0.00721 -0.00723 3.06934 D16 -0.08141 0.00020 0.00000 -0.00957 -0.00959 -0.09100 D17 0.98228 -0.00067 0.00000 -0.01192 -0.01190 0.97039 D18 -0.31348 0.00001 0.00000 -0.04964 -0.04962 -0.36310 D19 2.97645 -0.00031 0.00000 -0.01157 -0.01157 2.96488 D20 -2.06213 -0.00068 0.00000 -0.00137 -0.00138 -2.06351 D21 2.92529 -0.00001 0.00000 -0.03910 -0.03910 2.88619 D22 -0.06796 -0.00032 0.00000 -0.00102 -0.00105 -0.06901 D23 0.02840 -0.00003 0.00000 0.00412 0.00413 0.03252 D24 -3.12441 -0.00005 0.00000 0.00275 0.00275 -3.12166 D25 -3.12071 0.00004 0.00000 0.00280 0.00281 -3.11790 D26 0.00967 0.00002 0.00000 0.00142 0.00143 0.01110 D27 -0.03549 0.00001 0.00000 -0.00489 -0.00490 -0.04039 D28 3.12143 -0.00008 0.00000 -0.00313 -0.00314 3.11829 D29 3.12296 0.00015 0.00000 -0.00249 -0.00250 3.12046 D30 -0.00332 0.00006 0.00000 -0.00073 -0.00074 -0.00405 D31 0.00669 -0.00008 0.00000 0.00112 0.00112 0.00781 D32 -3.12376 -0.00006 0.00000 0.00249 0.00250 -3.12126 D33 3.13312 0.00001 0.00000 -0.00064 -0.00065 3.13248 D34 0.00267 0.00003 0.00000 0.00073 0.00074 0.00341 D35 1.50853 0.00029 0.00000 0.00300 0.00309 1.51162 D36 2.02987 -0.00061 0.00000 0.00723 0.00713 2.03700 D37 -0.47125 -0.00073 0.00000 -0.01365 -0.01373 -0.48498 D38 -2.65449 -0.00032 0.00000 -0.01424 -0.01417 -2.66866 Item Value Threshold Converged? Maximum Force 0.002979 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.093716 0.001800 NO RMS Displacement 0.021604 0.001200 NO Predicted change in Energy= 9.421626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510784 -0.326327 0.904152 2 6 0 -0.780122 0.993429 0.344635 3 1 0 -1.200615 -2.380032 0.947328 4 6 0 -1.407121 -1.386609 0.559464 5 6 0 -1.926946 1.160671 -0.510225 6 6 0 -2.775531 0.125009 -0.770008 7 6 0 -2.504930 -1.168114 -0.228315 8 1 0 -2.109179 2.145683 -0.931519 9 1 0 -3.648307 0.271442 -1.399255 10 1 0 -3.177075 -1.990655 -0.457098 11 16 0 2.161202 -0.431851 -0.258127 12 8 0 1.556992 -1.200718 -1.367620 13 8 0 2.052884 1.070439 -0.346615 14 6 0 0.105749 2.036829 0.519049 15 1 0 0.843993 2.062275 1.306143 16 1 0 -0.026024 2.960090 -0.036856 17 6 0 0.697056 -0.611178 1.555080 18 1 0 1.236537 0.159995 2.094347 19 1 0 0.851808 -1.620466 1.927043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458547 0.000000 3 H 2.166896 3.452578 0.000000 4 C 1.430534 2.470599 1.086266 0.000000 5 C 2.493419 1.440125 3.897255 2.811243 0.000000 6 C 2.852296 2.445043 3.421233 2.434138 1.363883 7 C 2.442889 2.824093 2.133570 1.368766 2.415942 8 H 3.469205 2.173166 4.983739 3.897820 1.086714 9 H 3.937901 3.433497 4.304412 3.407144 2.131709 10 H 3.425215 3.910616 2.455691 2.128616 3.390649 11 S 2.915740 3.323573 4.068212 3.783245 4.394614 12 O 3.193934 3.634310 3.788689 3.540364 4.295243 13 O 3.176125 2.917136 4.915821 4.339320 3.984213 14 C 2.472433 1.379809 4.625871 3.743039 2.441088 15 H 2.775326 2.169027 4.903393 4.185671 3.433684 16 H 3.452683 2.140550 5.555644 4.599654 2.659980 17 C 1.401330 2.494393 2.664463 2.453590 3.780254 18 H 2.169378 2.796966 3.702310 3.425898 4.218148 19 H 2.139570 3.464052 2.397754 2.650985 4.625632 6 7 8 9 10 6 C 0.000000 7 C 1.427873 0.000000 8 H 2.133831 3.410625 0.000000 9 H 1.085879 2.179618 2.469913 0.000000 10 H 2.176048 1.086598 4.298229 2.495356 0.000000 11 S 4.994341 4.723956 5.033219 5.962147 5.564770 12 O 4.570060 4.218802 4.982911 5.409566 4.885125 13 O 4.938288 5.079250 4.338321 5.852352 6.060938 14 C 3.690325 4.200698 2.649887 4.570495 5.286817 15 H 4.600473 4.899516 3.706118 5.541391 5.975303 16 H 4.016837 4.819097 2.408986 4.712313 5.883502 17 C 4.243450 3.707208 4.653860 5.328161 4.578287 18 H 4.929750 4.599696 4.928756 6.006611 5.533095 19 H 4.845446 4.014708 5.578772 5.907166 4.696069 11 12 13 14 15 11 S 0.000000 12 O 1.478919 0.000000 13 O 1.508787 2.538999 0.000000 14 C 3.305037 4.018376 2.339790 0.000000 15 H 3.225313 4.278376 2.275251 1.079430 0.000000 16 H 4.042052 4.646418 2.826409 1.085727 1.834843 17 C 2.337435 3.103099 2.877942 2.904298 2.689035 18 H 2.596040 3.733557 2.730133 2.698657 2.096193 19 H 2.811101 3.395332 3.721972 3.989343 3.734723 16 17 18 19 16 H 0.000000 17 C 3.976312 0.000000 18 H 3.738531 1.084692 0.000000 19 H 5.060531 1.086723 1.829221 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 -0.526596 -0.279255 0.917401 2 6 0 -0.792741 1.023270 0.317438 3 1 0 -1.224866 -2.327552 1.028464 4 6 0 -1.428828 -1.346028 0.610154 5 6 0 -1.942446 1.168317 -0.537605 6 6 0 -2.796465 0.128634 -0.760965 7 6 0 -2.529020 -1.147841 -0.179668 8 1 0 -2.122312 2.140270 -0.989161 9 1 0 -3.671264 0.258843 -1.390970 10 1 0 -3.205576 -1.974295 -0.379519 11 16 0 2.139998 -0.433127 -0.251846 12 8 0 1.527888 -1.234129 -1.333936 13 8 0 2.037624 1.066061 -0.387462 14 6 0 0.098236 2.067821 0.455076 15 1 0 0.839893 2.114987 1.237949 16 1 0 -0.031998 2.973571 -0.129270 17 6 0 0.682770 -0.548577 1.572095 18 1 0 1.227757 0.236946 2.084442 19 1 0 0.834845 -1.546236 1.975227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6505014 0.7833348 0.6817599 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 692.5325950994 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\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003896 -0.004819 0.001628 Ang= -0.73 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) = -858.198705725 A.U. after 14 cycles NFock= 14 Conv=0.80D-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 0.000207519 0.000018476 0.000096553 2 6 0.000982343 0.000750892 -0.000072089 3 1 0.000003479 -0.000012610 0.000010829 4 6 -0.000036761 -0.000345931 0.000035386 5 6 -0.000225388 0.000169166 -0.000201289 6 6 -0.000108561 0.000236234 -0.000104924 7 6 -0.000106820 -0.000244323 -0.000009008 8 1 0.000015824 0.000003175 -0.000028815 9 1 -0.000019172 -0.000011918 0.000012105 10 1 -0.000029409 0.000009223 -0.000017512 11 16 -0.000927718 -0.000316401 0.001526198 12 8 -0.000255504 -0.000823143 -0.000893984 13 8 0.001075667 0.002041973 -0.000695473 14 6 -0.001425392 -0.000281552 0.000354928 15 1 0.000071673 0.000064863 -0.000166595 16 1 0.000266250 -0.000053578 -0.000201585 17 6 0.000268781 -0.000985992 0.000301497 18 1 0.000369601 -0.000163029 -0.000234905 19 1 -0.000126412 -0.000055524 0.000288685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041973 RMS 0.000537524 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 0.002274948 RMS 0.000567586 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01231 0.00813 0.01240 0.01337 0.01517 Eigenvalues --- 0.01792 0.01947 0.02004 0.02124 0.02192 Eigenvalues --- 0.02612 0.02712 0.02830 0.02841 0.03708 Eigenvalues --- 0.04961 0.08847 0.10733 0.11048 0.11399 Eigenvalues --- 0.11718 0.12439 0.12585 0.12904 0.13974 Eigenvalues --- 0.17487 0.18463 0.18698 0.19718 0.21774 Eigenvalues --- 0.24719 0.29408 0.30431 0.32530 0.35146 Eigenvalues --- 0.35359 0.35541 0.35733 0.35945 0.36298 Eigenvalues --- 0.36759 0.37252 0.37338 0.47206 0.54246 Eigenvalues --- 0.54557 0.55934 0.57852 0.74498 0.78132 Eigenvalues --- 0.81095 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.65689 0.36998 -0.31844 -0.27519 0.24968 R16 D12 D3 D8 R3 1 -0.21545 -0.13239 -0.12559 0.10428 0.10207 RFO step: Lambda0=9.342572343D-08 Lambda=-7.50636673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00763311 RMS(Int)= 0.00004946 Iteration 2 RMS(Cart)= 0.00008660 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75625 0.00176 0.00000 0.00196 0.00196 2.75822 R2 2.70332 0.00048 0.00000 0.00133 0.00133 2.70465 R3 2.64813 0.00085 0.00000 0.00149 0.00149 2.64962 R4 2.72144 0.00045 0.00000 0.00174 0.00174 2.72319 R5 2.60746 -0.00030 0.00000 -0.00195 -0.00195 2.60551 R6 2.05274 0.00002 0.00000 0.00004 0.00004 2.05278 R7 2.58659 0.00015 0.00000 0.00036 0.00036 2.58695 R8 2.57737 0.00000 0.00000 -0.00015 -0.00015 2.57722 R9 2.05359 0.00001 0.00000 0.00000 0.00000 2.05359 R10 2.69829 0.00013 0.00000 0.00080 0.00080 2.69909 R11 2.05201 0.00001 0.00000 0.00001 0.00001 2.05202 R12 2.05337 0.00002 0.00000 0.00003 0.00003 2.05340 R13 2.79475 0.00120 0.00000 0.00201 0.00201 2.79677 R14 2.85119 0.00109 0.00000 0.00253 0.00253 2.85373 R15 4.42156 -0.00023 0.00000 0.01305 0.01305 4.43461 R16 4.29960 -0.00020 0.00000 0.00459 0.00459 4.30419 R17 2.03983 -0.00010 0.00000 0.00017 0.00018 2.04000 R18 2.05173 0.00003 0.00000 -0.00002 -0.00002 2.05170 R19 2.04977 -0.00005 0.00000 0.00012 0.00012 2.04989 R20 2.05361 0.00013 0.00000 0.00050 0.00050 2.05411 A1 2.05163 -0.00037 0.00000 -0.00069 -0.00069 2.05094 A2 2.11915 0.00179 0.00000 0.00276 0.00276 2.12191 A3 2.09592 -0.00143 0.00000 -0.00281 -0.00281 2.09311 A4 2.07127 -0.00035 0.00000 -0.00049 -0.00049 2.07079 A5 2.11436 0.00169 0.00000 0.00324 0.00323 2.11759 A6 2.09265 -0.00133 0.00000 -0.00225 -0.00226 2.09039 A7 2.06313 -0.00014 0.00000 -0.00044 -0.00044 2.06269 A8 2.12105 0.00028 0.00000 0.00065 0.00065 2.12170 A9 2.09898 -0.00014 0.00000 -0.00022 -0.00022 2.09876 A10 2.11806 0.00031 0.00000 0.00059 0.00059 2.11865 A11 2.05887 -0.00015 0.00000 -0.00065 -0.00065 2.05822 A12 2.10611 -0.00016 0.00000 0.00004 0.00003 2.10614 A13 2.09153 0.00008 0.00000 -0.00011 -0.00011 2.09142 A14 2.10372 -0.00002 0.00000 0.00028 0.00028 2.10400 A15 2.08781 -0.00006 0.00000 -0.00016 -0.00016 2.08765 A16 2.11169 0.00005 0.00000 -0.00003 -0.00003 2.11166 A17 2.09032 0.00001 0.00000 0.00027 0.00027 2.09059 A18 2.08110 -0.00006 0.00000 -0.00024 -0.00024 2.08086 A19 2.03121 0.00067 0.00000 0.00103 0.00103 2.03223 A20 2.03677 -0.00227 0.00000 -0.01077 -0.01075 2.02601 A21 2.01483 -0.00161 0.00000 -0.00205 -0.00206 2.01278 A22 1.74690 -0.00020 0.00000 0.00251 0.00251 1.74941 A23 2.15207 0.00053 0.00000 0.00051 0.00050 2.15258 A24 2.09485 0.00001 0.00000 0.00128 0.00128 2.09613 A25 1.83671 0.00001 0.00000 -0.00673 -0.00673 1.82998 A26 2.02229 -0.00050 0.00000 -0.00049 -0.00050 2.02178 A27 2.11192 0.00048 0.00000 0.00158 0.00158 2.11350 A28 2.06068 -0.00022 0.00000 -0.00193 -0.00194 2.05874 A29 2.00348 -0.00018 0.00000 -0.00258 -0.00259 2.00089 D1 0.00642 -0.00014 0.00000 -0.00123 -0.00123 0.00519 D2 -3.02876 -0.00019 0.00000 -0.00650 -0.00651 -3.03526 D3 2.95401 -0.00033 0.00000 -0.00582 -0.00583 2.94818 D4 -0.08117 -0.00037 0.00000 -0.01110 -0.01111 -0.09228 D5 3.11174 0.00010 0.00000 0.00029 0.00029 3.11203 D6 -0.03851 0.00015 0.00000 -0.00022 -0.00022 -0.03873 D7 0.16146 -0.00009 0.00000 0.00418 0.00417 0.16563 D8 -2.98879 -0.00004 0.00000 0.00367 0.00366 -2.98513 D9 0.53497 -0.00031 0.00000 0.00738 0.00738 0.54235 D10 -3.11228 -0.00020 0.00000 0.00019 0.00019 -3.11209 D11 -2.80548 -0.00037 0.00000 0.00293 0.00293 -2.80256 D12 -0.16955 -0.00026 0.00000 -0.00427 -0.00427 -0.17381 D13 0.03280 0.00005 0.00000 0.00220 0.00220 0.03500 D14 -3.12754 -0.00001 0.00000 0.00064 0.00064 -3.12689 D15 3.06934 0.00029 0.00000 0.00774 0.00773 3.07708 D16 -0.09100 0.00022 0.00000 0.00618 0.00618 -0.08482 D17 0.97039 -0.00009 0.00000 0.00047 0.00047 0.97086 D18 -0.36310 0.00001 0.00000 0.00308 0.00308 -0.36002 D19 2.96488 -0.00022 0.00000 -0.00551 -0.00551 2.95937 D20 -2.06351 -0.00020 0.00000 -0.00498 -0.00498 -2.06848 D21 2.88619 -0.00010 0.00000 -0.00237 -0.00237 2.88382 D22 -0.06901 -0.00033 0.00000 -0.01096 -0.01096 -0.07997 D23 0.03252 -0.00005 0.00000 0.00082 0.00082 0.03334 D24 -3.12166 -0.00004 0.00000 0.00070 0.00070 -3.12096 D25 -3.11790 0.00000 0.00000 0.00029 0.00029 -3.11761 D26 0.01110 0.00001 0.00000 0.00018 0.00018 0.01128 D27 -0.04039 0.00003 0.00000 -0.00166 -0.00166 -0.04205 D28 3.11829 -0.00003 0.00000 -0.00182 -0.00182 3.11647 D29 3.12046 0.00010 0.00000 -0.00005 -0.00006 3.12040 D30 -0.00405 0.00004 0.00000 -0.00021 -0.00021 -0.00426 D31 0.00781 -0.00004 0.00000 0.00014 0.00014 0.00795 D32 -3.12126 -0.00005 0.00000 0.00025 0.00025 -3.12101 D33 3.13248 0.00002 0.00000 0.00030 0.00029 3.13277 D34 0.00341 0.00001 0.00000 0.00041 0.00040 0.00381 D35 1.51162 0.00048 0.00000 -0.00765 -0.00762 1.50400 D36 2.03700 0.00001 0.00000 -0.01007 -0.01011 2.02689 D37 -0.48498 0.00020 0.00000 0.01600 0.01600 -0.46898 D38 -2.66866 0.00028 0.00000 0.01617 0.01618 -2.65248 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.031481 0.001800 NO RMS Displacement 0.007674 0.001200 NO Predicted change in Energy=-3.755708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510333 -0.327434 0.905798 2 6 0 -0.777687 0.992255 0.342471 3 1 0 -1.205005 -2.379787 0.953833 4 6 0 -1.409506 -1.386973 0.563301 5 6 0 -1.924377 1.158300 -0.514355 6 6 0 -2.775438 0.123874 -0.770526 7 6 0 -2.507332 -1.168537 -0.224799 8 1 0 -2.104494 2.142441 -0.938583 9 1 0 -3.648357 0.270150 -1.399618 10 1 0 -3.181455 -1.990194 -0.450999 11 16 0 2.158966 -0.426241 -0.257730 12 8 0 1.552863 -1.184059 -1.375186 13 8 0 2.066185 1.078912 -0.337653 14 6 0 0.103004 2.038487 0.517986 15 1 0 0.839364 2.068066 1.306826 16 1 0 -0.025166 2.958279 -0.044449 17 6 0 0.698776 -0.618021 1.553520 18 1 0 1.242471 0.148560 2.095223 19 1 0 0.847108 -1.628165 1.926544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459586 0.000000 3 H 2.167263 3.453553 0.000000 4 C 1.431237 2.471575 1.086286 0.000000 5 C 2.494746 1.441049 3.897580 2.811556 0.000000 6 C 2.853846 2.446192 3.421694 2.434650 1.363805 7 C 2.444117 2.825329 2.133625 1.368954 2.416164 8 H 3.470356 2.173579 4.984061 3.898131 1.086713 9 H 3.939447 3.434684 4.304750 3.407574 2.131808 10 H 3.426450 3.911866 2.455950 2.128963 3.390763 11 S 2.913541 3.316067 4.074374 3.785643 4.387518 12 O 3.192722 3.621899 3.802621 3.546060 4.280056 13 O 3.187857 2.925353 4.932669 4.355771 3.995262 14 C 2.474704 1.378776 4.628390 3.744798 2.439412 15 H 2.778655 2.168456 4.907896 4.188978 3.432585 16 H 3.454600 2.140385 5.557296 4.600757 2.658522 17 C 1.402116 2.497913 2.662297 2.452891 3.783167 18 H 2.171088 2.804460 3.699385 3.426022 4.225920 19 H 2.139269 3.466388 2.392126 2.647435 4.626392 6 7 8 9 10 6 C 0.000000 7 C 1.428294 0.000000 8 H 2.133781 3.410915 0.000000 9 H 1.085883 2.179899 2.470129 0.000000 10 H 2.176289 1.086614 4.298402 2.495403 0.000000 11 S 4.991385 4.725084 5.023821 5.959351 5.568069 12 O 4.561852 4.220049 4.963113 5.400742 4.890577 13 O 4.953866 5.097138 4.345892 5.868378 6.080295 14 C 3.689367 4.201259 2.646780 4.569127 5.287426 15 H 4.600224 4.901208 3.703201 5.540485 5.977157 16 H 4.015599 4.819157 2.405966 4.710630 5.883437 17 C 4.245204 3.707372 4.657151 5.329863 4.577898 18 H 4.935252 4.601984 4.937785 6.012395 5.534314 19 H 4.844240 4.011458 5.580177 5.905604 4.691811 11 12 13 14 15 11 S 0.000000 12 O 1.479985 0.000000 13 O 1.510127 2.541852 0.000000 14 C 3.302060 4.008864 2.346696 0.000000 15 H 3.226570 4.275346 2.277680 1.079523 0.000000 16 H 4.033720 4.628175 2.826966 1.085715 1.834621 17 C 2.334429 3.102770 2.885468 2.912784 2.701053 18 H 2.589738 3.730409 2.731840 2.712543 2.113899 19 H 2.817206 3.405399 3.733766 3.997758 3.747831 16 17 18 19 16 H 0.000000 17 C 3.983405 0.000000 18 H 3.752282 1.084755 0.000000 19 H 5.067657 1.086987 1.827982 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 -0.527754 -0.285616 0.917338 2 6 0 -0.785920 1.021486 0.321330 3 1 0 -1.240306 -2.329762 1.021114 4 6 0 -1.437749 -1.345531 0.605999 5 6 0 -1.934860 1.175688 -0.534695 6 6 0 -2.796142 0.142668 -0.760585 7 6 0 -2.537061 -1.137627 -0.182877 8 1 0 -2.108144 2.150165 -0.983374 9 1 0 -3.670496 0.280517 -1.389588 10 1 0 -3.219403 -1.958769 -0.385025 11 16 0 2.135420 -0.438178 -0.254389 12 8 0 1.517736 -1.219033 -1.349417 13 8 0 2.055585 1.065192 -0.372663 14 6 0 0.104740 2.063969 0.466164 15 1 0 0.844798 2.107239 1.250901 16 1 0 -0.017776 2.970102 -0.119234 17 6 0 0.681581 -0.570251 1.567278 18 1 0 1.234404 0.205115 2.086784 19 1 0 0.822627 -1.571754 1.965572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6506510 0.7823715 0.6817405 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 692.3023433297 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003790 -0.000015 0.001894 Ang= -0.49 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) = -858.198742866 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000104462 -0.000113978 -0.000363056 2 6 -0.000031058 -0.000019595 -0.000095017 3 1 0.000014398 -0.000003387 -0.000013599 4 6 -0.000037933 0.000090642 0.000034299 5 6 0.000028252 -0.000048938 0.000002851 6 6 0.000031136 0.000000242 -0.000002250 7 6 0.000008858 0.000031506 0.000026722 8 1 0.000005166 -0.000001489 -0.000000290 9 1 0.000007842 -0.000003066 -0.000009257 10 1 -0.000000784 0.000001085 0.000001989 11 16 -0.000166144 -0.000193249 0.000426512 12 8 -0.000048696 0.000030053 -0.000036700 13 8 0.000149869 0.000238813 -0.000272844 14 6 -0.000166748 0.000003934 0.000369408 15 1 0.000096119 -0.000065795 -0.000096072 16 1 -0.000010897 0.000000213 -0.000002820 17 6 -0.000288489 -0.000071279 0.000436409 18 1 0.000210968 0.000137262 -0.000296259 19 1 0.000093679 -0.000012974 -0.000110025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436409 RMS 0.000146720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629125 RMS 0.000153565 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 --- -0.01214 0.00788 0.01230 0.01338 0.01523 Eigenvalues --- 0.01795 0.01951 0.02007 0.02127 0.02191 Eigenvalues --- 0.02618 0.02742 0.02806 0.02832 0.03708 Eigenvalues --- 0.05013 0.08828 0.10750 0.11058 0.11408 Eigenvalues --- 0.11718 0.12439 0.12585 0.12842 0.13844 Eigenvalues --- 0.17476 0.18471 0.18699 0.19721 0.21918 Eigenvalues --- 0.24597 0.29400 0.30451 0.32535 0.35141 Eigenvalues --- 0.35358 0.35540 0.35734 0.35941 0.36291 Eigenvalues --- 0.36739 0.37251 0.37336 0.47218 0.54219 Eigenvalues --- 0.54488 0.55955 0.57363 0.74282 0.78105 Eigenvalues --- 0.81231 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.67231 0.35253 -0.31744 -0.26831 0.23783 R16 D12 D3 R3 D8 1 -0.22274 -0.12636 -0.11948 0.10400 0.10110 RFO step: Lambda0=8.553316227D-08 Lambda=-7.53838379D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353662 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75822 -0.00014 0.00000 -0.00103 -0.00103 2.75719 R2 2.70465 -0.00008 0.00000 -0.00123 -0.00123 2.70342 R3 2.64962 0.00002 0.00000 0.00131 0.00131 2.65093 R4 2.72319 -0.00006 0.00000 -0.00078 -0.00078 2.72241 R5 2.60551 -0.00003 0.00000 0.00058 0.00058 2.60609 R6 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 R7 2.58695 -0.00002 0.00000 0.00042 0.00042 2.58737 R8 2.57722 -0.00002 0.00000 0.00028 0.00028 2.57750 R9 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R10 2.69909 0.00000 0.00000 -0.00058 -0.00058 2.69850 R11 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05201 R12 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05340 R13 2.79677 0.00003 0.00000 0.00038 0.00038 2.79714 R14 2.85373 0.00017 0.00000 0.00139 0.00139 2.85512 R15 4.43461 -0.00007 0.00000 -0.00183 -0.00183 4.43278 R16 4.30419 -0.00007 0.00000 -0.00047 -0.00047 4.30372 R17 2.04000 0.00001 0.00000 -0.00007 -0.00007 2.03994 R18 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R19 2.04989 0.00005 0.00000 0.00013 0.00013 2.05002 R20 2.05411 -0.00001 0.00000 -0.00005 -0.00005 2.05406 A1 2.05094 0.00004 0.00000 0.00036 0.00036 2.05130 A2 2.12191 -0.00022 0.00000 -0.00156 -0.00156 2.12035 A3 2.09311 0.00018 0.00000 0.00108 0.00108 2.09419 A4 2.07079 0.00003 0.00000 0.00039 0.00039 2.07118 A5 2.11759 -0.00022 0.00000 -0.00106 -0.00106 2.11653 A6 2.09039 0.00019 0.00000 0.00077 0.00077 2.09116 A7 2.06269 0.00001 0.00000 0.00037 0.00037 2.06305 A8 2.12170 -0.00004 0.00000 -0.00034 -0.00034 2.12136 A9 2.09876 0.00002 0.00000 -0.00002 -0.00002 2.09874 A10 2.11865 -0.00003 0.00000 -0.00041 -0.00041 2.11823 A11 2.05822 0.00001 0.00000 0.00030 0.00030 2.05852 A12 2.10614 0.00002 0.00000 0.00012 0.00012 2.10626 A13 2.09142 0.00000 0.00000 -0.00005 -0.00005 2.09137 A14 2.10400 0.00000 0.00000 -0.00002 -0.00002 2.10398 A15 2.08765 0.00000 0.00000 0.00007 0.00007 2.08771 A16 2.11166 0.00000 0.00000 0.00007 0.00007 2.11173 A17 2.09059 0.00000 0.00000 -0.00010 -0.00010 2.09050 A18 2.08086 0.00000 0.00000 0.00003 0.00003 2.08089 A19 2.03223 -0.00015 0.00000 -0.00081 -0.00081 2.03143 A20 2.02601 -0.00063 0.00000 -0.00312 -0.00312 2.02289 A21 2.01278 -0.00050 0.00000 -0.00280 -0.00280 2.00998 A22 1.74941 -0.00055 0.00000 -0.00090 -0.00090 1.74851 A23 2.15258 0.00016 0.00000 0.00020 0.00020 2.15278 A24 2.09613 -0.00004 0.00000 0.00007 0.00007 2.09620 A25 1.82998 0.00041 0.00000 -0.00121 -0.00122 1.82876 A26 2.02178 -0.00009 0.00000 0.00001 0.00001 2.02179 A27 2.11350 0.00001 0.00000 -0.00053 -0.00053 2.11297 A28 2.05874 0.00013 0.00000 0.00055 0.00055 2.05929 A29 2.00089 0.00005 0.00000 0.00022 0.00022 2.00111 D1 0.00519 -0.00011 0.00000 -0.00152 -0.00152 0.00367 D2 -3.03526 -0.00008 0.00000 -0.00272 -0.00272 -3.03798 D3 2.94818 -0.00011 0.00000 -0.00208 -0.00208 2.94610 D4 -0.09228 -0.00008 0.00000 -0.00328 -0.00328 -0.09556 D5 3.11203 0.00001 0.00000 0.00027 0.00027 3.11230 D6 -0.03873 0.00006 0.00000 0.00101 0.00101 -0.03772 D7 0.16563 0.00005 0.00000 0.00113 0.00113 0.16676 D8 -2.98513 0.00011 0.00000 0.00187 0.00188 -2.98326 D9 0.54235 -0.00032 0.00000 0.00041 0.00041 0.54276 D10 -3.11209 0.00012 0.00000 0.00102 0.00102 -3.11107 D11 -2.80256 -0.00034 0.00000 -0.00025 -0.00025 -2.80281 D12 -0.17381 0.00011 0.00000 0.00035 0.00035 -0.17346 D13 0.03500 0.00008 0.00000 0.00098 0.00098 0.03599 D14 -3.12689 0.00005 0.00000 0.00116 0.00116 -3.12573 D15 3.07708 0.00003 0.00000 0.00205 0.00205 3.07913 D16 -0.08482 0.00000 0.00000 0.00223 0.00223 -0.08259 D17 0.97086 -0.00029 0.00000 0.00122 0.00122 0.97208 D18 -0.36002 0.00006 0.00000 0.00109 0.00109 -0.35894 D19 2.95937 -0.00020 0.00000 -0.00090 -0.00090 2.95847 D20 -2.06848 -0.00026 0.00000 0.00003 0.00003 -2.06845 D21 2.88382 0.00009 0.00000 -0.00010 -0.00010 2.88372 D22 -0.07997 -0.00016 0.00000 -0.00209 -0.00209 -0.08206 D23 0.03334 0.00002 0.00000 0.00009 0.00009 0.03343 D24 -3.12096 -0.00002 0.00000 -0.00019 -0.00019 -3.12115 D25 -3.11761 0.00007 0.00000 0.00085 0.00085 -3.11676 D26 0.01128 0.00003 0.00000 0.00057 0.00057 0.01185 D27 -0.04205 0.00000 0.00000 0.00014 0.00014 -0.04191 D28 3.11647 -0.00002 0.00000 0.00017 0.00017 3.11664 D29 3.12040 0.00003 0.00000 -0.00004 -0.00004 3.12036 D30 -0.00426 0.00002 0.00000 -0.00002 -0.00002 -0.00428 D31 0.00795 -0.00005 0.00000 -0.00070 -0.00070 0.00725 D32 -3.12101 -0.00001 0.00000 -0.00042 -0.00042 -3.12143 D33 3.13277 -0.00003 0.00000 -0.00072 -0.00072 3.13205 D34 0.00381 0.00001 0.00000 -0.00044 -0.00044 0.00337 D35 1.50400 0.00004 0.00000 -0.00277 -0.00277 1.50123 D36 2.02689 -0.00009 0.00000 -0.00338 -0.00338 2.02351 D37 -0.46898 -0.00021 0.00000 -0.00062 -0.00061 -0.46960 D38 -2.65248 -0.00008 0.00000 0.00021 0.00021 -2.65228 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.020606 0.001800 NO RMS Displacement 0.003537 0.001200 NO Predicted change in Energy=-3.726431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510048 -0.327595 0.904746 2 6 0 -0.777508 0.991602 0.341729 3 1 0 -1.204473 -2.379626 0.954080 4 6 0 -1.408952 -1.386863 0.563421 5 6 0 -1.923261 1.157824 -0.515624 6 6 0 -2.774421 0.123251 -0.771653 7 6 0 -2.506862 -1.168531 -0.224976 8 1 0 -2.102827 2.141736 -0.940599 9 1 0 -3.646903 0.269255 -1.401404 10 1 0 -3.181148 -1.990190 -0.450676 11 16 0 2.153289 -0.427433 -0.254644 12 8 0 1.541959 -1.182831 -1.371154 13 8 0 2.065416 1.078722 -0.335194 14 6 0 0.103019 2.037907 0.520026 15 1 0 0.838487 2.066502 1.309687 16 1 0 -0.023474 2.957944 -0.042388 17 6 0 0.701037 -0.616622 1.550974 18 1 0 1.244329 0.151265 2.091368 19 1 0 0.851930 -1.626402 1.923886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459043 0.000000 3 H 2.166908 3.452891 0.000000 4 C 1.430587 2.470822 1.086281 0.000000 5 C 2.494212 1.440636 3.897466 2.811455 0.000000 6 C 2.853237 2.445672 3.421591 2.434619 1.363952 7 C 2.443504 2.824535 2.133810 1.369177 2.415987 8 H 3.469847 2.173394 4.983931 3.898018 1.086706 9 H 3.938835 3.434199 4.304688 3.407593 2.131925 10 H 3.425809 3.911071 2.456063 2.129102 3.390647 11 S 2.906461 3.310422 4.067755 3.778795 4.381713 12 O 3.181491 3.611379 3.792351 3.534415 4.268296 13 O 3.185623 2.923702 4.930981 4.354061 3.993539 14 C 2.473754 1.379084 4.627368 3.743926 2.439863 15 H 2.777449 2.168823 4.905935 4.187316 3.432886 16 H 3.453778 2.140704 5.556740 4.600423 2.659620 17 C 1.402809 2.496950 2.663726 2.453688 3.782384 18 H 2.171455 2.802718 3.700738 3.426420 4.224120 19 H 2.140217 3.465868 2.395133 2.649497 4.626533 6 7 8 9 10 6 C 0.000000 7 C 1.427985 0.000000 8 H 2.133978 3.410752 0.000000 9 H 1.085877 2.179657 2.470364 0.000000 10 H 2.176025 1.086612 4.298326 2.495176 0.000000 11 S 4.985265 4.718804 5.018535 5.953374 5.562090 12 O 4.549328 4.207955 4.952029 5.388299 4.879226 13 O 4.952518 5.095883 4.344049 5.867080 6.079308 14 C 3.689716 4.200923 2.647634 4.569676 5.287115 15 H 4.600141 4.900203 3.704156 5.540653 5.976043 16 H 4.016842 4.819580 2.407632 4.712241 5.884015 17 C 4.245093 3.707994 4.655978 5.329718 4.578717 18 H 4.934371 4.602037 4.935408 6.011450 5.534678 19 H 4.845373 4.013570 5.579851 5.906824 4.694316 11 12 13 14 15 11 S 0.000000 12 O 1.480184 0.000000 13 O 1.510865 2.542015 0.000000 14 C 3.298731 4.002533 2.345728 0.000000 15 H 3.224212 4.270825 2.277432 1.079488 0.000000 16 H 4.030400 4.621928 2.825008 1.085715 1.834598 17 C 2.324884 3.092989 2.879818 2.909812 2.697455 18 H 2.581641 3.722560 2.724438 2.707604 2.108048 19 H 2.806609 3.395613 3.727424 3.994853 3.743656 16 17 18 19 16 H 0.000000 17 C 3.980105 0.000000 18 H 3.746690 1.084823 0.000000 19 H 5.064464 1.086963 1.828149 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 -0.524529 -0.285173 0.916456 2 6 0 -0.782762 1.021633 0.321158 3 1 0 -1.238357 -2.328359 1.022900 4 6 0 -1.435687 -1.344038 0.607955 5 6 0 -1.932155 1.176910 -0.533369 6 6 0 -2.794806 0.144461 -0.757525 7 6 0 -2.536312 -1.135362 -0.179272 8 1 0 -2.104872 2.151255 -0.982537 9 1 0 -3.669731 0.282719 -1.385635 10 1 0 -3.219863 -1.955927 -0.379660 11 16 0 2.130484 -0.440906 -0.255795 12 8 0 1.505000 -1.218804 -1.348767 13 8 0 2.056617 1.063462 -0.374692 14 6 0 0.108886 2.063519 0.467132 15 1 0 0.849477 2.105254 1.251400 16 1 0 -0.012228 2.969952 -0.118093 17 6 0 0.687701 -0.569288 1.562715 18 1 0 1.241701 0.206916 2.079855 19 1 0 0.831175 -1.570552 1.960677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6528262 0.7845608 0.6832521 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 692.7994937594 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000793 0.000569 Ang= 0.11 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) = -858.198746031 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 0.000060976 -0.000006411 -0.000055797 2 6 0.000003762 0.000042986 0.000093103 3 1 0.000005677 -0.000003339 -0.000006932 4 6 0.000000574 -0.000027211 0.000006312 5 6 0.000003526 0.000008667 -0.000026762 6 6 -0.000001586 -0.000000990 -0.000018647 7 6 -0.000023302 0.000001724 -0.000003208 8 1 -0.000008005 0.000004487 0.000010486 9 1 0.000002879 -0.000000968 -0.000004684 10 1 -0.000001037 0.000000116 -0.000000345 11 16 -0.000129250 -0.000071975 0.000138744 12 8 0.000065626 -0.000009640 -0.000057561 13 8 -0.000010259 0.000184083 -0.000122128 14 6 0.000092190 -0.000036588 -0.000052623 15 1 0.000013100 -0.000009347 -0.000019888 16 1 -0.000038711 0.000014037 0.000027529 17 6 -0.000017865 -0.000096777 0.000148637 18 1 0.000030337 0.000015514 -0.000077666 19 1 -0.000048631 -0.000008370 0.000021428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184083 RMS 0.000055496 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 0.000212717 RMS 0.000054622 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 --- -0.01240 0.00815 0.01116 0.01373 0.01730 Eigenvalues --- 0.01884 0.01964 0.02006 0.02114 0.02190 Eigenvalues --- 0.02516 0.02674 0.02830 0.03019 0.03842 Eigenvalues --- 0.05282 0.08702 0.10782 0.11053 0.11377 Eigenvalues --- 0.11719 0.12438 0.12538 0.12664 0.13773 Eigenvalues --- 0.17424 0.18499 0.18711 0.19732 0.22462 Eigenvalues --- 0.24545 0.29478 0.30471 0.32550 0.35137 Eigenvalues --- 0.35363 0.35541 0.35742 0.36038 0.36289 Eigenvalues --- 0.36776 0.37252 0.37335 0.47263 0.54186 Eigenvalues --- 0.54426 0.55988 0.56967 0.74091 0.78131 Eigenvalues --- 0.82036 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 R16 1 -0.69417 0.32644 -0.32174 -0.27021 -0.22459 D11 D12 D3 D8 R3 1 0.21914 -0.12656 -0.12355 0.10361 0.10040 RFO step: Lambda0=4.206416731D-09 Lambda=-1.60017002D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125450 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75719 0.00014 0.00000 0.00015 0.00015 2.75735 R2 2.70342 0.00004 0.00000 0.00028 0.00028 2.70369 R3 2.65093 0.00003 0.00000 -0.00033 -0.00033 2.65060 R4 2.72241 0.00003 0.00000 0.00010 0.00010 2.72251 R5 2.60609 0.00004 0.00000 -0.00010 -0.00010 2.60599 R6 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R7 2.58737 0.00002 0.00000 -0.00007 -0.00007 2.58730 R8 2.57750 0.00000 0.00000 -0.00003 -0.00003 2.57746 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.69850 -0.00001 0.00000 0.00011 0.00011 2.69861 R11 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.79714 0.00002 0.00000 -0.00009 -0.00009 2.79705 R14 2.85512 0.00008 0.00000 -0.00001 -0.00001 2.85511 R15 4.43278 -0.00005 0.00000 -0.00253 -0.00253 4.43026 R16 4.30372 -0.00003 0.00000 -0.00049 -0.00049 4.30324 R17 2.03994 -0.00003 0.00000 -0.00004 -0.00004 2.03989 R18 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R19 2.05002 -0.00001 0.00000 -0.00006 -0.00006 2.04996 R20 2.05406 0.00001 0.00000 -0.00001 -0.00001 2.05405 A1 2.05130 -0.00003 0.00000 -0.00005 -0.00005 2.05124 A2 2.12035 0.00017 0.00000 0.00024 0.00024 2.12059 A3 2.09419 -0.00013 0.00000 -0.00005 -0.00005 2.09414 A4 2.07118 -0.00004 0.00000 -0.00004 -0.00004 2.07113 A5 2.11653 0.00021 0.00000 0.00013 0.00013 2.11665 A6 2.09116 -0.00017 0.00000 -0.00012 -0.00012 2.09104 A7 2.06305 -0.00001 0.00000 -0.00004 -0.00004 2.06301 A8 2.12136 0.00003 0.00000 0.00002 0.00002 2.12138 A9 2.09874 -0.00001 0.00000 0.00002 0.00002 2.09876 A10 2.11823 0.00004 0.00000 0.00006 0.00006 2.11829 A11 2.05852 -0.00002 0.00000 -0.00004 -0.00004 2.05848 A12 2.10626 -0.00002 0.00000 -0.00001 -0.00001 2.10625 A13 2.09137 0.00000 0.00000 0.00001 0.00001 2.09138 A14 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A15 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 A16 2.11173 0.00000 0.00000 0.00001 0.00001 2.11175 A17 2.09050 0.00000 0.00000 0.00000 0.00000 2.09049 A18 2.08089 0.00000 0.00000 -0.00001 -0.00001 2.08087 A19 2.03143 0.00000 0.00000 -0.00006 -0.00006 2.03136 A20 2.02289 -0.00011 0.00000 0.00051 0.00051 2.02340 A21 2.00998 -0.00009 0.00000 -0.00079 -0.00079 2.00919 A22 1.74851 0.00009 0.00000 0.00005 0.00005 1.74856 A23 2.15278 0.00003 0.00000 0.00003 0.00003 2.15281 A24 2.09620 -0.00003 0.00000 -0.00014 -0.00014 2.09605 A25 1.82876 -0.00004 0.00000 -0.00054 -0.00054 1.82822 A26 2.02179 -0.00001 0.00000 0.00006 0.00006 2.02185 A27 2.11297 0.00002 0.00000 0.00022 0.00022 2.11320 A28 2.05929 -0.00005 0.00000 0.00016 0.00016 2.05945 A29 2.00111 0.00004 0.00000 0.00043 0.00043 2.00155 D1 0.00367 0.00000 0.00000 -0.00057 -0.00057 0.00310 D2 -3.03798 0.00000 0.00000 -0.00013 -0.00013 -3.03811 D3 2.94610 0.00002 0.00000 0.00020 0.00020 2.94630 D4 -0.09556 0.00002 0.00000 0.00065 0.00065 -0.09491 D5 3.11230 0.00001 0.00000 0.00033 0.00033 3.11263 D6 -0.03772 0.00002 0.00000 0.00049 0.00049 -0.03723 D7 0.16676 -0.00004 0.00000 -0.00047 -0.00047 0.16630 D8 -2.98326 -0.00004 0.00000 -0.00031 -0.00031 -2.98356 D9 0.54276 -0.00008 0.00000 -0.00187 -0.00187 0.54090 D10 -3.11107 -0.00006 0.00000 0.00002 0.00002 -3.11105 D11 -2.80281 -0.00005 0.00000 -0.00107 -0.00107 -2.80388 D12 -0.17346 -0.00002 0.00000 0.00082 0.00082 -0.17264 D13 0.03599 -0.00002 0.00000 0.00023 0.00023 0.03622 D14 -3.12573 -0.00001 0.00000 0.00039 0.00039 -3.12534 D15 3.07913 0.00001 0.00000 -0.00020 -0.00020 3.07893 D16 -0.08259 0.00001 0.00000 -0.00004 -0.00004 -0.08263 D17 0.97208 0.00007 0.00000 0.00148 0.00148 0.97356 D18 -0.35894 0.00000 0.00000 0.00039 0.00039 -0.35854 D19 2.95847 0.00007 0.00000 0.00078 0.00078 2.95925 D20 -2.06845 0.00006 0.00000 0.00193 0.00193 -2.06652 D21 2.88372 -0.00001 0.00000 0.00084 0.00084 2.88456 D22 -0.08206 0.00006 0.00000 0.00123 0.00123 -0.08083 D23 0.03343 -0.00001 0.00000 -0.00005 -0.00005 0.03338 D24 -3.12115 -0.00001 0.00000 -0.00003 -0.00003 -3.12118 D25 -3.11676 -0.00001 0.00000 0.00012 0.00012 -3.11665 D26 0.01185 0.00000 0.00000 0.00013 0.00013 0.01198 D27 -0.04191 0.00002 0.00000 0.00022 0.00022 -0.04169 D28 3.11664 0.00001 0.00000 0.00024 0.00024 3.11688 D29 3.12036 0.00002 0.00000 0.00006 0.00006 3.12041 D30 -0.00428 0.00001 0.00000 0.00008 0.00008 -0.00420 D31 0.00725 0.00000 0.00000 -0.00032 -0.00032 0.00693 D32 -3.12143 -0.00001 0.00000 -0.00034 -0.00034 -3.12177 D33 3.13205 0.00001 0.00000 -0.00035 -0.00035 3.13170 D34 0.00337 0.00000 0.00000 -0.00036 -0.00036 0.00301 D35 1.50123 0.00012 0.00000 0.00356 0.00356 1.50479 D36 2.02351 0.00009 0.00000 0.00369 0.00369 2.02721 D37 -0.46960 0.00001 0.00000 -0.00273 -0.00273 -0.47232 D38 -2.65228 0.00002 0.00000 -0.00237 -0.00237 -2.65465 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006391 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-7.979826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510191 -0.327848 0.905152 2 6 0 -0.777447 0.991482 0.342136 3 1 0 -1.205435 -2.379709 0.954830 4 6 0 -1.409558 -1.386957 0.563945 5 6 0 -1.922974 1.157764 -0.515593 6 6 0 -2.774232 0.123337 -0.771788 7 6 0 -2.507217 -1.168441 -0.224687 8 1 0 -2.102165 2.141632 -0.940834 9 1 0 -3.646377 0.269387 -1.401996 10 1 0 -3.181771 -1.989913 -0.450275 11 16 0 2.154009 -0.425830 -0.255645 12 8 0 1.545341 -1.183272 -1.372161 13 8 0 2.063537 1.080085 -0.337726 14 6 0 0.103169 2.037671 0.520271 15 1 0 0.838959 2.066103 1.309607 16 1 0 -0.023853 2.957898 -0.041708 17 6 0 0.700329 -0.617178 1.551930 18 1 0 1.244459 0.150720 2.091404 19 1 0 0.851004 -1.627020 1.924743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459124 0.000000 3 H 2.167018 3.453042 0.000000 4 C 1.430733 2.470979 1.086285 0.000000 5 C 2.494296 1.440688 3.897527 2.811512 0.000000 6 C 2.853345 2.445742 3.421633 2.434647 1.363933 7 C 2.443614 2.824653 2.133792 1.369140 2.416029 8 H 3.469924 2.173415 4.983994 3.898077 1.086709 9 H 3.938945 3.434265 4.304711 3.407603 2.131910 10 H 3.425928 3.911190 2.456047 2.129069 3.390679 11 S 2.907750 3.310521 4.070474 3.780808 4.381454 12 O 3.184826 3.614376 3.796461 3.538563 4.271226 13 O 3.186078 2.922542 4.932246 4.354503 3.991233 14 C 2.473868 1.379032 4.627584 3.744106 2.439776 15 H 2.777551 2.168773 4.906185 4.187537 3.432886 16 H 3.453866 2.140568 5.556912 4.600517 2.659269 17 C 1.402637 2.497040 2.663640 2.453630 3.782432 18 H 2.171409 2.802663 3.700925 3.426571 4.224121 19 H 2.140156 3.465985 2.395040 2.649443 4.626578 6 7 8 9 10 6 C 0.000000 7 C 1.428043 0.000000 8 H 2.133956 3.410795 0.000000 9 H 1.085877 2.179700 2.470336 0.000000 10 H 2.176071 1.086613 4.298356 2.495209 0.000000 11 S 4.985534 4.720113 5.017605 5.953312 5.563703 12 O 4.552624 4.211906 4.954325 5.391201 4.883250 13 O 4.950533 5.095139 4.340932 5.864556 6.078718 14 C 3.689652 4.200981 2.647477 4.569577 5.287176 15 H 4.600184 4.900330 3.704106 5.540687 5.976179 16 H 4.016508 4.819466 2.407093 4.711810 5.883894 17 C 4.245068 3.707912 4.656058 5.329684 4.578638 18 H 4.934419 4.602123 4.935391 6.011506 5.534794 19 H 4.845345 4.013477 5.579918 5.906775 4.694218 11 12 13 14 15 11 S 0.000000 12 O 1.480136 0.000000 13 O 1.510862 2.541922 0.000000 14 C 3.298004 4.004452 2.344391 0.000000 15 H 3.223213 4.271919 2.277175 1.079466 0.000000 16 H 4.029698 4.624042 2.823296 1.085713 1.834611 17 C 2.327473 3.095936 2.882679 2.910179 2.697765 18 H 2.582311 3.723754 2.726771 2.707690 2.108158 19 H 2.809764 3.398322 3.730606 3.995217 3.744021 16 17 18 19 16 H 0.000000 17 C 3.980614 0.000000 18 H 3.746870 1.084793 0.000000 19 H 5.064956 1.086956 1.828371 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 -0.525478 -0.286046 0.916702 2 6 0 -0.782897 1.021232 0.321888 3 1 0 -1.240557 -2.328970 1.022028 4 6 0 -1.437095 -1.344428 0.607221 5 6 0 -1.931501 1.177188 -0.533663 6 6 0 -2.794294 0.145149 -0.759043 7 6 0 -2.536936 -1.134988 -0.180834 8 1 0 -2.103387 2.151733 -0.982722 9 1 0 -3.668464 0.283908 -1.388092 10 1 0 -3.220774 -1.955137 -0.381950 11 16 0 2.131116 -0.439864 -0.255416 12 8 0 1.508820 -1.219178 -1.349134 13 8 0 2.054985 1.064322 -0.375122 14 6 0 0.108934 2.062764 0.468779 15 1 0 0.849358 2.103802 1.253212 16 1 0 -0.012174 2.969715 -0.115639 17 6 0 0.685729 -0.570984 1.564143 18 1 0 1.240376 0.204843 2.081092 19 1 0 0.828554 -1.572534 1.961602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519917 0.7841962 0.6831003 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 692.7072252166 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 0.000245 -0.000031 Ang= -0.04 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) = -858.198746946 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 0.000045081 -0.000018350 -0.000053484 2 6 -0.000009193 0.000035799 0.000066135 3 1 0.000004247 -0.000001015 -0.000003466 4 6 -0.000000525 -0.000010887 -0.000013784 5 6 -0.000002733 -0.000007463 -0.000015178 6 6 0.000007632 0.000006340 -0.000014340 7 6 -0.000006085 -0.000002751 0.000011191 8 1 -0.000008660 0.000004494 0.000014014 9 1 -0.000000866 0.000000318 0.000001192 10 1 0.000001897 -0.000000585 -0.000003643 11 16 -0.000006517 -0.000087208 0.000080223 12 8 -0.000005359 -0.000011759 -0.000033660 13 8 0.000003537 0.000087961 -0.000039786 14 6 0.000015449 -0.000016978 -0.000048005 15 1 0.000012858 0.000001650 -0.000001869 16 1 -0.000020162 0.000013606 0.000025290 17 6 -0.000054840 -0.000012757 0.000083126 18 1 0.000024726 0.000018198 -0.000048957 19 1 -0.000000487 0.000001387 -0.000005001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087961 RMS 0.000031002 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 0.000099390 RMS 0.000020148 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 --- -0.01182 0.00705 0.01265 0.01494 0.01734 Eigenvalues --- 0.01802 0.01964 0.01994 0.02184 0.02195 Eigenvalues --- 0.02585 0.02671 0.02831 0.03276 0.03832 Eigenvalues --- 0.05277 0.08722 0.10810 0.11048 0.11358 Eigenvalues --- 0.11718 0.12438 0.12514 0.12657 0.13882 Eigenvalues --- 0.17393 0.18503 0.18714 0.19734 0.22637 Eigenvalues --- 0.24500 0.29506 0.30482 0.32558 0.35136 Eigenvalues --- 0.35365 0.35542 0.35745 0.36089 0.36290 Eigenvalues --- 0.36801 0.37252 0.37335 0.47303 0.54119 Eigenvalues --- 0.54388 0.56007 0.56787 0.74048 0.78206 Eigenvalues --- 0.82775 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.66741 0.35041 -0.32911 -0.26986 0.23497 R16 D12 D3 R3 D8 1 -0.22203 -0.13455 -0.10756 0.10204 0.09282 RFO step: Lambda0=3.254046033D-08 Lambda=-3.97015486D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118640 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75735 0.00001 0.00000 -0.00012 -0.00012 2.75722 R2 2.70369 0.00001 0.00000 -0.00006 -0.00006 2.70364 R3 2.65060 -0.00001 0.00000 0.00006 0.00006 2.65066 R4 2.72251 0.00001 0.00000 -0.00004 -0.00004 2.72247 R5 2.60599 -0.00001 0.00000 0.00009 0.00009 2.60608 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.58730 0.00000 0.00000 0.00003 0.00003 2.58733 R8 2.57746 0.00000 0.00000 0.00003 0.00003 2.57749 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.69861 0.00001 0.00000 -0.00002 -0.00002 2.69859 R11 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.79705 0.00003 0.00000 0.00005 0.00005 2.79711 R14 2.85511 0.00010 0.00000 0.00027 0.00027 2.85538 R15 4.43026 0.00000 0.00000 -0.00176 -0.00176 4.42850 R16 4.30324 0.00000 0.00000 -0.00049 -0.00049 4.30274 R17 2.03989 0.00000 0.00000 0.00003 0.00003 2.03992 R18 2.05170 0.00000 0.00000 0.00001 0.00001 2.05171 R19 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R20 2.05405 0.00000 0.00000 -0.00002 -0.00002 2.05403 A1 2.05124 0.00000 0.00000 0.00008 0.00008 2.05132 A2 2.12059 -0.00001 0.00000 -0.00019 -0.00019 2.12040 A3 2.09414 0.00001 0.00000 0.00011 0.00011 2.09425 A4 2.07113 0.00000 0.00000 0.00001 0.00001 2.07114 A5 2.11665 0.00000 0.00000 -0.00016 -0.00016 2.11649 A6 2.09104 0.00000 0.00000 0.00009 0.00009 2.09114 A7 2.06301 0.00000 0.00000 0.00003 0.00003 2.06304 A8 2.12138 0.00000 0.00000 -0.00006 -0.00006 2.12132 A9 2.09876 0.00000 0.00000 0.00003 0.00003 2.09880 A10 2.11829 0.00000 0.00000 -0.00003 -0.00003 2.11826 A11 2.05848 0.00000 0.00000 0.00003 0.00003 2.05850 A12 2.10625 0.00000 0.00000 0.00001 0.00001 2.10625 A13 2.09138 0.00000 0.00000 0.00001 0.00001 2.09139 A14 2.10398 0.00000 0.00000 -0.00001 -0.00001 2.10398 A15 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08769 A16 2.11175 0.00000 0.00000 0.00000 0.00000 2.11174 A17 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A18 2.08087 0.00000 0.00000 0.00000 0.00000 2.08088 A19 2.03136 -0.00002 0.00000 0.00000 0.00000 2.03136 A20 2.02340 -0.00005 0.00000 0.00035 0.00035 2.02375 A21 2.00919 -0.00004 0.00000 -0.00079 -0.00079 2.00840 A22 1.74856 -0.00007 0.00000 -0.00026 -0.00026 1.74830 A23 2.15281 0.00002 0.00000 0.00005 0.00005 2.15286 A24 2.09605 0.00000 0.00000 0.00004 0.00004 2.09609 A25 1.82822 0.00007 0.00000 0.00023 0.00023 1.82845 A26 2.02185 -0.00001 0.00000 -0.00017 -0.00017 2.02168 A27 2.11320 0.00000 0.00000 -0.00015 -0.00015 2.11305 A28 2.05945 0.00001 0.00000 0.00011 0.00011 2.05956 A29 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 D1 0.00310 0.00000 0.00000 0.00063 0.00063 0.00372 D2 -3.03811 0.00001 0.00000 0.00132 0.00132 -3.03679 D3 2.94630 0.00001 0.00000 0.00060 0.00060 2.94690 D4 -0.09491 0.00002 0.00000 0.00129 0.00129 -0.09361 D5 3.11263 0.00000 0.00000 -0.00037 -0.00037 3.11226 D6 -0.03723 0.00000 0.00000 -0.00038 -0.00038 -0.03760 D7 0.16630 -0.00001 0.00000 -0.00032 -0.00032 0.16598 D8 -2.98356 0.00000 0.00000 -0.00032 -0.00032 -2.98388 D9 0.54090 -0.00005 0.00000 -0.00046 -0.00046 0.54044 D10 -3.11105 0.00000 0.00000 -0.00028 -0.00028 -3.11134 D11 -2.80388 -0.00004 0.00000 -0.00048 -0.00048 -2.80436 D12 -0.17264 0.00000 0.00000 -0.00031 -0.00031 -0.17295 D13 0.03622 0.00000 0.00000 -0.00049 -0.00049 0.03573 D14 -3.12534 0.00000 0.00000 -0.00049 -0.00049 -3.12583 D15 3.07893 -0.00002 0.00000 -0.00118 -0.00118 3.07775 D16 -0.08263 -0.00002 0.00000 -0.00118 -0.00118 -0.08381 D17 0.97356 -0.00004 0.00000 -0.00004 -0.00004 0.97352 D18 -0.35854 0.00000 0.00000 -0.00051 -0.00051 -0.35906 D19 2.95925 -0.00001 0.00000 0.00008 0.00008 2.95933 D20 -2.06652 -0.00003 0.00000 0.00067 0.00067 -2.06586 D21 2.88456 0.00001 0.00000 0.00019 0.00019 2.88475 D22 -0.08083 0.00001 0.00000 0.00078 0.00078 -0.08005 D23 0.03338 0.00000 0.00000 -0.00004 -0.00004 0.03334 D24 -3.12118 0.00000 0.00000 -0.00006 -0.00006 -3.12124 D25 -3.11665 0.00000 0.00000 -0.00004 -0.00004 -3.11669 D26 0.01198 0.00000 0.00000 -0.00007 -0.00007 0.01192 D27 -0.04169 0.00000 0.00000 0.00007 0.00007 -0.04162 D28 3.11688 0.00000 0.00000 0.00006 0.00006 3.11694 D29 3.12041 0.00000 0.00000 0.00007 0.00007 3.12048 D30 -0.00420 0.00000 0.00000 0.00006 0.00006 -0.00414 D31 0.00693 0.00000 0.00000 0.00020 0.00020 0.00713 D32 -3.12177 0.00000 0.00000 0.00023 0.00023 -3.12154 D33 3.13170 0.00000 0.00000 0.00021 0.00021 3.13192 D34 0.00301 0.00000 0.00000 0.00024 0.00024 0.00324 D35 1.50479 0.00002 0.00000 0.00213 0.00214 1.50693 D36 2.02721 0.00001 0.00000 0.00221 0.00221 2.02941 D37 -0.47232 -0.00002 0.00000 -0.00251 -0.00251 -0.47484 D38 -2.65465 -0.00001 0.00000 -0.00253 -0.00253 -2.65718 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005433 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-1.822409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510174 -0.327647 0.905036 2 6 0 -0.777669 0.991761 0.342488 3 1 0 -1.204439 -2.379857 0.953471 4 6 0 -1.409003 -1.386963 0.563182 5 6 0 -1.923401 1.158194 -0.514907 6 6 0 -2.774308 0.123585 -0.771624 7 6 0 -2.506739 -1.168423 -0.225368 8 1 0 -2.103059 2.142273 -0.939461 9 1 0 -3.646601 0.269699 -1.401613 10 1 0 -3.180896 -1.990056 -0.451547 11 16 0 2.153414 -0.426342 -0.254767 12 8 0 1.545550 -1.186147 -1.370153 13 8 0 2.061747 1.079503 -0.339386 14 6 0 0.103452 2.037667 0.520152 15 1 0 0.839624 2.065940 1.309157 16 1 0 -0.023754 2.958112 -0.041436 17 6 0 0.700350 -0.616603 1.552038 18 1 0 1.244071 0.151593 2.091503 19 1 0 0.851421 -1.626376 1.924839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459058 0.000000 3 H 2.167006 3.453005 0.000000 4 C 1.430703 2.470955 1.086283 0.000000 5 C 2.494228 1.440669 3.897543 2.811531 0.000000 6 C 2.853262 2.445719 3.421646 2.434650 1.363951 7 C 2.443561 2.824631 2.133827 1.369158 2.416043 8 H 3.469864 2.173414 4.984011 3.898097 1.086708 9 H 3.938861 3.434244 4.304732 3.407608 2.131922 10 H 3.425884 3.911167 2.456095 2.129084 3.390692 11 S 2.906817 3.310435 4.068321 3.779240 4.381649 12 O 3.184260 3.615767 3.792969 3.536594 4.273289 13 O 3.184876 2.921461 4.930175 4.352493 3.989787 14 C 2.473738 1.379078 4.627403 3.743990 2.439867 15 H 2.777504 2.168858 4.906100 4.187523 3.433004 16 H 3.453785 2.140636 5.556777 4.600452 2.659424 17 C 1.402667 2.496875 2.663751 2.453704 3.782358 18 H 2.171348 2.802208 3.701156 3.426620 4.223683 19 H 2.140242 3.465893 2.395381 2.649707 4.626643 6 7 8 9 10 6 C 0.000000 7 C 1.428032 0.000000 8 H 2.133974 3.410806 0.000000 9 H 1.085878 2.179686 2.470352 0.000000 10 H 2.176062 1.086612 4.298365 2.495195 0.000000 11 S 4.985179 4.718960 5.018381 5.953143 5.562265 12 O 4.553550 4.210926 4.957441 5.392487 4.881538 13 O 4.948539 5.092862 4.339951 5.862538 6.076190 14 C 3.689701 4.200942 2.647660 4.569660 5.287125 15 H 4.600315 4.900410 3.704253 5.540845 5.976267 16 H 4.016623 4.819475 2.407395 4.711970 5.883886 17 C 4.245060 3.707978 4.655971 5.329687 4.578734 18 H 4.934132 4.602055 4.934859 6.011197 5.534808 19 H 4.845533 4.013770 5.579954 5.906995 4.694578 11 12 13 14 15 11 S 0.000000 12 O 1.480165 0.000000 13 O 1.511004 2.542068 0.000000 14 C 3.297603 4.005730 2.343459 0.000000 15 H 3.222324 4.272365 2.276913 1.079480 0.000000 16 H 4.029901 4.626347 2.822634 1.085718 1.834528 17 C 2.326401 3.094826 2.882302 2.909677 2.697114 18 H 2.581840 3.723372 2.727422 2.706923 2.107219 19 H 2.808194 3.395967 3.730065 3.994723 3.743315 16 17 18 19 16 H 0.000000 17 C 3.980211 0.000000 18 H 3.746114 1.084795 0.000000 19 H 5.064554 1.086943 1.828421 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 -0.524911 -0.285483 0.916655 2 6 0 -0.783429 1.021479 0.321786 3 1 0 -1.237846 -2.329153 1.021794 4 6 0 -1.435464 -1.344745 0.607189 5 6 0 -1.932504 1.176571 -0.533259 6 6 0 -2.794417 0.143747 -0.758518 7 6 0 -2.535665 -1.136245 -0.180642 8 1 0 -2.105496 2.151053 -0.982028 9 1 0 -3.668944 0.281806 -1.387226 10 1 0 -3.218692 -1.957050 -0.381841 11 16 0 2.130908 -0.439001 -0.254944 12 8 0 1.509608 -1.221488 -1.347001 13 8 0 2.052693 1.064966 -0.377827 14 6 0 0.108344 2.063279 0.467562 15 1 0 0.849290 2.104911 1.251489 16 1 0 -0.013580 2.970135 -0.116845 17 6 0 0.686603 -0.569072 1.564178 18 1 0 1.240516 0.207597 2.080652 19 1 0 0.830474 -1.570301 1.962032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519323 0.7845766 0.6831853 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 692.7594069224 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000381 -0.000073 -0.000229 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) = -858.198747121 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000003506 -0.000003328 -0.000030848 2 6 -0.000020361 0.000013040 0.000029574 3 1 0.000001195 -0.000000147 -0.000001555 4 6 0.000011411 0.000003360 0.000003318 5 6 0.000006125 0.000002033 0.000006243 6 6 0.000000986 -0.000008667 -0.000003913 7 6 -0.000009116 0.000008408 -0.000003583 8 1 -0.000003403 0.000001920 0.000003827 9 1 0.000000070 -0.000000122 -0.000000253 10 1 0.000000452 0.000000091 -0.000001975 11 16 0.000009372 -0.000061461 0.000036657 12 8 -0.000013936 -0.000010236 -0.000026361 13 8 0.000014557 0.000075206 -0.000006337 14 6 0.000020740 0.000000729 -0.000037692 15 1 -0.000004331 0.000001097 -0.000007370 16 1 -0.000018667 0.000003015 0.000010058 17 6 0.000009765 -0.000026671 0.000033580 18 1 0.000008836 0.000002479 -0.000013560 19 1 -0.000010189 -0.000000745 0.000010190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075206 RMS 0.000018670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070678 RMS 0.000013776 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01132 0.00869 0.01272 0.01514 0.01628 Eigenvalues --- 0.01819 0.01959 0.01989 0.02183 0.02199 Eigenvalues --- 0.02594 0.02672 0.02833 0.03418 0.03880 Eigenvalues --- 0.05275 0.08712 0.10808 0.11040 0.11344 Eigenvalues --- 0.11717 0.12437 0.12505 0.12645 0.13868 Eigenvalues --- 0.17385 0.18501 0.18715 0.19735 0.22702 Eigenvalues --- 0.24424 0.29531 0.30479 0.32562 0.35135 Eigenvalues --- 0.35366 0.35541 0.35745 0.36100 0.36287 Eigenvalues --- 0.36804 0.37252 0.37334 0.47300 0.54101 Eigenvalues --- 0.54379 0.55993 0.56759 0.74053 0.78190 Eigenvalues --- 0.82995 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 0.66541 -0.34450 0.33607 0.27704 -0.23430 R16 D12 D3 R3 R14 1 0.23335 0.13691 0.10863 -0.10471 -0.09436 RFO step: Lambda0=2.641524169D-09 Lambda=-6.96280173D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015400 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75722 0.00003 0.00000 -0.00003 -0.00003 2.75720 R2 2.70364 0.00000 0.00000 -0.00004 -0.00004 2.70359 R3 2.65066 0.00003 0.00000 0.00007 0.00007 2.65073 R4 2.72247 0.00000 0.00000 -0.00004 -0.00004 2.72243 R5 2.60608 0.00001 0.00000 0.00005 0.00005 2.60613 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.58733 0.00001 0.00000 0.00003 0.00003 2.58736 R8 2.57749 0.00000 0.00000 0.00002 0.00002 2.57752 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.69859 -0.00001 0.00000 -0.00005 -0.00005 2.69854 R11 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.79711 0.00003 0.00000 0.00004 0.00004 2.79715 R14 2.85538 0.00007 0.00000 0.00015 0.00015 2.85553 R15 4.42850 0.00001 0.00000 -0.00043 -0.00043 4.42806 R16 4.30274 -0.00001 0.00000 -0.00048 -0.00048 4.30226 R17 2.03992 -0.00001 0.00000 -0.00002 -0.00002 2.03990 R18 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R19 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R20 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 A1 2.05132 -0.00001 0.00000 0.00000 0.00000 2.05132 A2 2.12040 0.00004 0.00000 0.00006 0.00006 2.12047 A3 2.09425 -0.00003 0.00000 -0.00005 -0.00005 2.09420 A4 2.07114 -0.00001 0.00000 0.00001 0.00001 2.07115 A5 2.11649 0.00004 0.00000 0.00002 0.00002 2.11651 A6 2.09114 -0.00003 0.00000 -0.00004 -0.00004 2.09109 A7 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 A8 2.12132 0.00001 0.00000 0.00001 0.00001 2.12133 A9 2.09880 0.00000 0.00000 -0.00001 -0.00001 2.09878 A10 2.11826 0.00001 0.00000 0.00001 0.00001 2.11827 A11 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 A12 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A13 2.09139 0.00000 0.00000 -0.00001 -0.00001 2.09138 A14 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A15 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A16 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A17 2.09049 0.00000 0.00000 -0.00001 -0.00001 2.09049 A18 2.08088 0.00000 0.00000 0.00001 0.00001 2.08088 A19 2.03136 -0.00002 0.00000 -0.00008 -0.00008 2.03129 A20 2.02375 -0.00002 0.00000 -0.00005 -0.00005 2.02371 A21 2.00840 -0.00001 0.00000 0.00003 0.00003 2.00843 A22 1.74830 0.00002 0.00000 0.00019 0.00019 1.74848 A23 2.15286 0.00001 0.00000 0.00000 0.00000 2.15286 A24 2.09609 -0.00001 0.00000 -0.00010 -0.00010 2.09599 A25 1.82845 0.00001 0.00000 0.00028 0.00028 1.82873 A26 2.02168 0.00000 0.00000 0.00003 0.00003 2.02171 A27 2.11305 0.00001 0.00000 0.00000 0.00000 2.11305 A28 2.05956 -0.00001 0.00000 -0.00004 -0.00004 2.05952 A29 2.00165 0.00000 0.00000 0.00003 0.00003 2.00167 D1 0.00372 0.00000 0.00000 0.00011 0.00011 0.00383 D2 -3.03679 0.00000 0.00000 0.00031 0.00031 -3.03648 D3 2.94690 0.00000 0.00000 0.00017 0.00017 2.94707 D4 -0.09361 0.00001 0.00000 0.00038 0.00038 -0.09324 D5 3.11226 0.00000 0.00000 -0.00009 -0.00009 3.11217 D6 -0.03760 0.00000 0.00000 0.00000 0.00000 -0.03760 D7 0.16598 -0.00001 0.00000 -0.00017 -0.00017 0.16581 D8 -2.98388 -0.00001 0.00000 -0.00008 -0.00008 -2.98396 D9 0.54044 -0.00002 0.00000 -0.00024 -0.00024 0.54020 D10 -3.11134 -0.00002 0.00000 -0.00027 -0.00027 -3.11160 D11 -2.80436 -0.00001 0.00000 -0.00017 -0.00017 -2.80453 D12 -0.17295 -0.00001 0.00000 -0.00019 -0.00019 -0.17315 D13 0.03573 0.00000 0.00000 -0.00015 -0.00015 0.03558 D14 -3.12583 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D15 3.07775 0.00000 0.00000 -0.00034 -0.00034 3.07741 D16 -0.08381 0.00000 0.00000 -0.00028 -0.00028 -0.08409 D17 0.97352 -0.00001 0.00000 -0.00027 -0.00027 0.97325 D18 -0.35906 -0.00001 0.00000 -0.00033 -0.00033 -0.35939 D19 2.95933 0.00001 0.00000 0.00017 0.00017 2.95950 D20 -2.06586 0.00000 0.00000 -0.00006 -0.00006 -2.06592 D21 2.88475 0.00000 0.00000 -0.00013 -0.00013 2.88463 D22 -0.08005 0.00002 0.00000 0.00037 0.00037 -0.07967 D23 0.03334 0.00000 0.00000 -0.00007 -0.00007 0.03327 D24 -3.12124 0.00000 0.00000 -0.00009 -0.00009 -3.12133 D25 -3.11669 0.00000 0.00000 0.00002 0.00002 -3.11667 D26 0.01192 0.00000 0.00000 0.00000 0.00000 0.01192 D27 -0.04162 0.00000 0.00000 0.00008 0.00008 -0.04155 D28 3.11694 0.00000 0.00000 0.00008 0.00008 3.11702 D29 3.12048 0.00000 0.00000 0.00001 0.00001 3.12050 D30 -0.00414 0.00000 0.00000 0.00002 0.00002 -0.00413 D31 0.00713 0.00000 0.00000 0.00004 0.00004 0.00717 D32 -3.12154 0.00000 0.00000 0.00005 0.00005 -3.12149 D33 3.13192 0.00000 0.00000 0.00003 0.00003 3.13195 D34 0.00324 0.00000 0.00000 0.00005 0.00005 0.00329 D35 1.50693 0.00000 0.00000 -0.00007 -0.00007 1.50686 D36 2.02941 0.00000 0.00000 -0.00002 -0.00002 2.02939 D37 -0.47484 0.00001 0.00000 0.00021 0.00021 -0.47463 D38 -2.65718 0.00001 0.00000 0.00013 0.00013 -2.65706 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.349324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4307 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4027 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4407 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3791 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3692 -DE/DX = 0.0 ! ! R8 R(5,6) 1.364 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0867 -DE/DX = 0.0 ! ! R10 R(6,7) 1.428 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4802 -DE/DX = 0.0 ! ! R14 R(11,13) 1.511 -DE/DX = 0.0001 ! ! R15 R(13,14) 2.3435 -DE/DX = 0.0 ! ! R16 R(13,15) 2.2769 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0857 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0848 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5321 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.4901 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.9914 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.6676 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.2661 -DE/DX = 0.0 ! ! A6 A(5,2,14) 119.8132 -DE/DX = 0.0 ! ! A7 A(1,4,3) 118.2035 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.5427 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.2521 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.3673 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9434 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.6793 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.828 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.549 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.6159 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.9939 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.7765 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.2255 -DE/DX = 0.0 ! ! A19 A(12,11,13) 116.3886 -DE/DX = 0.0 ! ! A20 A(11,13,14) 115.9525 -DE/DX = 0.0 ! ! A21 A(11,13,15) 115.0729 -DE/DX = 0.0 ! ! A22 A(2,14,13) 100.17 -DE/DX = 0.0 ! ! A23 A(2,14,15) 123.3499 -DE/DX = 0.0 ! ! A24 A(2,14,16) 120.0971 -DE/DX = 0.0 ! ! A25 A(13,14,16) 104.7627 -DE/DX = 0.0 ! ! A26 A(15,14,16) 115.8338 -DE/DX = 0.0 ! ! A27 A(1,17,18) 121.0687 -DE/DX = 0.0 ! ! A28 A(1,17,19) 118.0039 -DE/DX = 0.0 ! ! A29 A(18,17,19) 114.686 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.2134 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -173.9954 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 168.8451 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -5.3637 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 178.3193 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -2.1545 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 9.5098 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -170.964 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 30.9649 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -178.2664 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -160.6782 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -9.9095 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 2.0472 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.097 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 176.3423 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -4.8018 -DE/DX = 0.0 ! ! D17 D(1,2,14,13) 55.7785 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -20.5723 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 169.557 -DE/DX = 0.0 ! ! D20 D(5,2,14,13) -118.3649 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 165.2842 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -4.5865 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 1.9103 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -178.8338 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -178.573 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.6828 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -2.3847 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 178.5874 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 178.7905 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.2373 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.4087 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -178.8512 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.4457 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) 0.1858 -DE/DX = 0.0 ! ! D35 D(12,11,13,14) 86.3405 -DE/DX = 0.0 ! ! D36 D(12,11,13,15) 116.2767 -DE/DX = 0.0 ! ! D37 D(11,13,14,2) -27.2063 -DE/DX = 0.0 ! ! D38 D(11,13,14,16) -152.2454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510174 -0.327647 0.905036 2 6 0 -0.777669 0.991761 0.342488 3 1 0 -1.204439 -2.379857 0.953471 4 6 0 -1.409003 -1.386963 0.563182 5 6 0 -1.923401 1.158194 -0.514907 6 6 0 -2.774308 0.123585 -0.771624 7 6 0 -2.506739 -1.168423 -0.225368 8 1 0 -2.103059 2.142273 -0.939461 9 1 0 -3.646601 0.269699 -1.401613 10 1 0 -3.180896 -1.990056 -0.451547 11 16 0 2.153414 -0.426342 -0.254767 12 8 0 1.545550 -1.186147 -1.370153 13 8 0 2.061747 1.079503 -0.339386 14 6 0 0.103452 2.037667 0.520152 15 1 0 0.839624 2.065940 1.309157 16 1 0 -0.023754 2.958112 -0.041436 17 6 0 0.700350 -0.616603 1.552038 18 1 0 1.244071 0.151593 2.091503 19 1 0 0.851421 -1.626376 1.924839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459058 0.000000 3 H 2.167006 3.453005 0.000000 4 C 1.430703 2.470955 1.086283 0.000000 5 C 2.494228 1.440669 3.897543 2.811531 0.000000 6 C 2.853262 2.445719 3.421646 2.434650 1.363951 7 C 2.443561 2.824631 2.133827 1.369158 2.416043 8 H 3.469864 2.173414 4.984011 3.898097 1.086708 9 H 3.938861 3.434244 4.304732 3.407608 2.131922 10 H 3.425884 3.911167 2.456095 2.129084 3.390692 11 S 2.906817 3.310435 4.068321 3.779240 4.381649 12 O 3.184260 3.615767 3.792969 3.536594 4.273289 13 O 3.184876 2.921461 4.930175 4.352493 3.989787 14 C 2.473738 1.379078 4.627403 3.743990 2.439867 15 H 2.777504 2.168858 4.906100 4.187523 3.433004 16 H 3.453785 2.140636 5.556777 4.600452 2.659424 17 C 1.402667 2.496875 2.663751 2.453704 3.782358 18 H 2.171348 2.802208 3.701156 3.426620 4.223683 19 H 2.140242 3.465893 2.395381 2.649707 4.626643 6 7 8 9 10 6 C 0.000000 7 C 1.428032 0.000000 8 H 2.133974 3.410806 0.000000 9 H 1.085878 2.179686 2.470352 0.000000 10 H 2.176062 1.086612 4.298365 2.495195 0.000000 11 S 4.985179 4.718960 5.018381 5.953143 5.562265 12 O 4.553550 4.210926 4.957441 5.392487 4.881538 13 O 4.948539 5.092862 4.339951 5.862538 6.076190 14 C 3.689701 4.200942 2.647660 4.569660 5.287125 15 H 4.600315 4.900410 3.704253 5.540845 5.976267 16 H 4.016623 4.819475 2.407395 4.711970 5.883886 17 C 4.245060 3.707978 4.655971 5.329687 4.578734 18 H 4.934132 4.602055 4.934859 6.011197 5.534808 19 H 4.845533 4.013770 5.579954 5.906995 4.694578 11 12 13 14 15 11 S 0.000000 12 O 1.480165 0.000000 13 O 1.511004 2.542068 0.000000 14 C 3.297603 4.005730 2.343459 0.000000 15 H 3.222324 4.272365 2.276913 1.079480 0.000000 16 H 4.029901 4.626347 2.822634 1.085718 1.834528 17 C 2.326401 3.094826 2.882302 2.909677 2.697114 18 H 2.581840 3.723372 2.727422 2.706923 2.107219 19 H 2.808194 3.395967 3.730065 3.994723 3.743315 16 17 18 19 16 H 0.000000 17 C 3.980211 0.000000 18 H 3.746114 1.084795 0.000000 19 H 5.064554 1.086943 1.828421 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 -0.524911 -0.285483 0.916655 2 6 0 -0.783429 1.021479 0.321786 3 1 0 -1.237846 -2.329153 1.021794 4 6 0 -1.435464 -1.344745 0.607189 5 6 0 -1.932504 1.176571 -0.533259 6 6 0 -2.794417 0.143747 -0.758518 7 6 0 -2.535665 -1.136245 -0.180642 8 1 0 -2.105496 2.151053 -0.982028 9 1 0 -3.668944 0.281806 -1.387226 10 1 0 -3.218692 -1.957050 -0.381841 11 16 0 2.130908 -0.439001 -0.254944 12 8 0 1.509608 -1.221488 -1.347001 13 8 0 2.052693 1.064966 -0.377827 14 6 0 0.108344 2.063279 0.467562 15 1 0 0.849290 2.104911 1.251489 16 1 0 -0.013580 2.970135 -0.116845 17 6 0 0.686603 -0.569072 1.564178 18 1 0 1.240516 0.207597 2.080652 19 1 0 0.830474 -1.570301 1.962032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519323 0.7845766 0.6831853 ********************************************************************** 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 -- -89.01804 -19.15014 -19.13054 -10.23278 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21147 -10.20658 Alpha occ. eigenvalues -- -10.20612 -8.05729 -6.02147 -6.02028 -6.01618 Alpha occ. eigenvalues -- -1.06033 -0.97058 -0.87948 -0.80104 -0.78959 Alpha occ. eigenvalues -- -0.71750 -0.67457 -0.61315 -0.60428 -0.57491 Alpha occ. eigenvalues -- -0.52225 -0.50377 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42303 -0.41724 -0.41167 Alpha occ. eigenvalues -- -0.37694 -0.36896 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27988 -0.26285 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04512 0.00721 0.03426 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13958 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23900 0.26266 0.30014 0.30555 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37688 0.38372 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55610 0.56059 0.57477 0.58681 0.59154 Alpha virt. eigenvalues -- 0.61166 0.61350 0.62295 0.62628 0.65185 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69134 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79741 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83206 0.85406 0.86277 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94322 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00805 1.01938 1.02882 1.04947 1.06532 Alpha virt. eigenvalues -- 1.09396 1.10296 1.12938 1.16147 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20882 1.23869 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36163 1.37838 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46737 1.47642 1.49064 1.52410 1.65660 Alpha virt. eigenvalues -- 1.71800 1.73989 1.75447 1.80927 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84043 1.85264 1.87295 1.89214 Alpha virt. eigenvalues -- 1.91454 1.92661 1.93594 1.94670 1.97251 Alpha 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1S 1.99192 49 2S 0.71442 50 2PX 0.70054 51 2PY 0.74993 52 2PZ 0.61782 53 3S 0.51753 54 3PX 0.26727 55 3PY 0.23601 56 3PZ 0.34844 57 4XX -0.00595 58 4YY 0.00972 59 4ZZ -0.01424 60 4XY 0.00763 61 4XZ 0.00638 62 4YZ 0.00732 63 6 C 1S 1.99188 64 2S 0.71058 65 2PX 0.70822 66 2PY 0.74230 67 2PZ 0.63006 68 3S 0.51508 69 3PX 0.28888 70 3PY 0.18367 71 3PZ 0.35144 72 4XX 0.00105 73 4YY -0.00088 74 4ZZ -0.01294 75 4XY 0.00872 76 4XZ 0.00690 77 4YZ 0.00710 78 7 C 1S 1.99192 79 2S 0.71632 80 2PX 0.70696 81 2PY 0.73860 82 2PZ 0.61858 83 3S 0.52053 84 3PX 0.26841 85 3PY 0.21966 86 3PZ 0.32460 87 4XX -0.00259 88 4YY 0.00480 89 4ZZ -0.01487 90 4XY 0.01187 91 4XZ 0.00492 92 4YZ 0.00622 93 8 H 1S 0.53234 94 2S 0.32548 95 9 H 1S 0.53187 96 2S 0.32476 97 10 H 1S 0.53227 98 2S 0.32131 99 11 S 1S 1.99864 100 2S 1.98947 101 2PX 1.98925 102 2PY 1.98774 103 2PZ 1.98856 104 3S 1.46526 105 3PX 0.91079 106 3PY 0.79245 107 3PZ 0.86418 108 4S 0.40672 109 4PX 0.25451 110 4PY 0.09500 111 4PZ 0.15436 112 5XX 0.00234 113 5YY 0.05350 114 5ZZ 0.02333 115 5XY 0.06689 116 5XZ 0.04026 117 5YZ 0.09311 118 12 O 1S 1.99278 119 2S 0.92949 120 2PX 0.95089 121 2PY 0.96384 122 2PZ 0.91738 123 3S 1.00280 124 3PX 0.61802 125 3PY 0.60449 126 3PZ 0.52809 127 4XX -0.00573 128 4YY -0.00337 129 4ZZ 0.00414 130 4XY 0.00392 131 4XZ 0.00564 132 4YZ 0.00714 133 13 O 1S 1.99278 134 2S 0.93170 135 2PX 0.92244 136 2PY 0.86421 137 2PZ 1.02604 138 3S 1.00691 139 3PX 0.65686 140 3PY 0.41814 141 3PZ 0.70410 142 4XX -0.00966 143 4YY 0.01551 144 4ZZ -0.01237 145 4XY 0.00771 146 4XZ 0.00038 147 4YZ 0.00711 148 14 C 1S 1.99210 149 2S 0.72332 150 2PX 0.63891 151 2PY 0.72186 152 2PZ 0.64287 153 3S 0.64453 154 3PX 0.29983 155 3PY 0.29353 156 3PZ 0.34624 157 4XX -0.00713 158 4YY 0.00429 159 4ZZ -0.00539 160 4XY 0.00566 161 4XZ 0.00806 162 4YZ 0.00697 163 15 H 1S 0.52858 164 2S 0.28335 165 16 H 1S 0.52803 166 2S 0.29470 167 17 C 1S 1.99214 168 2S 0.69021 169 2PX 0.68501 170 2PY 0.73937 171 2PZ 0.62572 172 3S 0.70858 173 3PX 0.34512 174 3PY 0.34775 175 3PZ 0.40433 176 4XX -0.00556 177 4YY 0.01004 178 4ZZ -0.01151 179 4XY 0.00683 180 4XZ 0.00652 181 4YZ 0.00687 182 18 H 1S 0.52617 183 2S 0.28757 184 19 H 1S 0.52569 185 2S 0.29944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717968 0.439547 -0.039926 0.455658 -0.023565 -0.037187 2 C 0.439547 4.671014 0.004759 -0.017825 0.437337 -0.015491 3 H -0.039926 0.004759 0.582572 0.357639 0.000418 0.004514 4 C 0.455658 -0.017825 0.357639 4.997713 -0.058711 -0.024135 5 C -0.023565 0.437337 0.000418 -0.058711 5.008757 0.559041 6 C -0.037187 -0.015491 0.004514 -0.024135 0.559041 4.885266 7 C -0.012707 -0.035903 -0.042445 0.550965 -0.024676 0.476507 8 H 0.004672 -0.041758 0.000016 0.000355 0.356557 -0.041765 9 H 0.000781 0.003448 -0.000170 0.004270 -0.036415 0.358980 10 H 0.003797 0.000805 -0.005788 -0.037109 0.004461 -0.041578 11 S -0.010141 -0.008929 0.000174 -0.003505 -0.000131 0.000308 12 O -0.000654 -0.000839 -0.000023 0.004845 -0.000253 -0.000079 13 O -0.017279 0.005923 -0.000003 -0.000241 -0.000318 -0.000004 14 C -0.053478 0.500273 -0.000158 0.011792 -0.077287 0.008144 15 H -0.010273 -0.017945 -0.000006 -0.000099 0.004743 -0.000225 16 H 0.004105 -0.023336 0.000002 -0.000195 -0.006582 0.000182 17 C 0.439405 -0.061279 -0.009579 -0.086095 0.011596 -0.000420 18 H -0.020406 -0.009206 0.000016 0.004574 -0.000094 0.000007 19 H -0.026467 0.004851 0.006524 -0.006835 -0.000138 0.000007 7 8 9 10 11 12 1 C -0.012707 0.004672 0.000781 0.003797 -0.010141 -0.000654 2 C -0.035903 -0.041758 0.003448 0.000805 -0.008929 -0.000839 3 H -0.042445 0.000016 -0.000170 -0.005788 0.000174 -0.000023 4 C 0.550965 0.000355 0.004270 -0.037109 -0.003505 0.004845 5 C -0.024676 0.356557 -0.036415 0.004461 -0.000131 -0.000253 6 C 0.476507 -0.041765 0.358980 -0.041578 0.000308 -0.000079 7 C 4.875338 0.004653 -0.040883 0.357728 -0.000374 0.000139 8 H 0.004653 0.583642 -0.005569 -0.000179 0.000000 0.000000 9 H -0.040883 -0.005569 0.577117 -0.004711 0.000000 0.000000 10 H 0.357728 -0.000179 -0.004711 0.576370 -0.000002 -0.000005 11 S -0.000374 0.000000 0.000000 -0.000002 14.773225 0.265005 12 O 0.000139 0.000000 0.000000 -0.000005 0.265005 8.309450 13 O 0.000033 -0.000013 0.000000 0.000000 0.157604 -0.038363 14 C -0.000395 -0.009299 -0.000212 0.000008 -0.002800 0.000233 15 H 0.000012 0.000043 0.000002 0.000000 -0.001675 0.000043 16 H 0.000020 0.006599 -0.000013 0.000000 0.000128 -0.000001 17 C 0.007871 -0.000133 0.000008 -0.000205 0.038748 -0.020977 18 H -0.000204 -0.000005 0.000000 0.000002 -0.021951 0.000881 19 H 0.000247 0.000002 0.000000 -0.000013 -0.009326 0.000117 13 14 15 16 17 18 1 C -0.017279 -0.053478 -0.010273 0.004105 0.439405 -0.020406 2 C 0.005923 0.500273 -0.017945 -0.023336 -0.061279 -0.009206 3 H -0.000003 -0.000158 -0.000006 0.000002 -0.009579 0.000016 4 C -0.000241 0.011792 -0.000099 -0.000195 -0.086095 0.004574 5 C -0.000318 -0.077287 0.004743 -0.006582 0.011596 -0.000094 6 C -0.000004 0.008144 -0.000225 0.000182 -0.000420 0.000007 7 C 0.000033 -0.000395 0.000012 0.000020 0.007871 -0.000204 8 H -0.000013 -0.009299 0.000043 0.006599 -0.000133 -0.000005 9 H 0.000000 -0.000212 0.000002 -0.000013 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000205 0.000002 11 S 0.157604 -0.002800 -0.001675 0.000128 0.038748 -0.021951 12 O -0.038363 0.000233 0.000043 -0.000001 -0.020977 0.000881 13 O 8.408415 0.019436 -0.003474 -0.000401 -0.000111 -0.000360 14 C 0.019436 5.249449 0.351047 0.355468 -0.042656 0.005819 15 H -0.003474 0.351047 0.513608 -0.034662 0.005524 0.005315 16 H -0.000401 0.355468 -0.034662 0.521216 0.000278 -0.000081 17 C -0.000111 -0.042656 0.005524 0.000278 5.577539 0.340478 18 H -0.000360 0.005819 0.005315 -0.000081 0.340478 0.540820 19 H 0.001005 0.000266 -0.000049 0.000001 0.351439 -0.031866 19 1 C -0.026467 2 C 0.004851 3 H 0.006524 4 C -0.006835 5 C -0.000138 6 C 0.000007 7 C 0.000247 8 H 0.000002 9 H 0.000000 10 H -0.000013 11 S -0.009326 12 O 0.000117 13 O 0.001005 14 C 0.000266 15 H -0.000049 16 H 0.000001 17 C 0.351439 18 H -0.031866 19 H 0.535365 Mulliken charges: 1 1 C 0.186149 2 C 0.164553 3 H 0.141464 4 C -0.153061 5 C -0.154741 6 C -0.132071 7 C -0.115925 8 H 0.142180 9 H 0.143366 10 H 0.146419 11 S 0.823642 12 O -0.519520 13 O -0.531848 14 C -0.315649 15 H 0.188069 16 H 0.177272 17 C -0.551430 18 H 0.186260 19 H 0.174871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186149 2 C 0.164553 4 C -0.011597 5 C -0.012561 6 C 0.011295 7 C 0.030494 11 S 0.823642 12 O -0.519520 13 O -0.531848 14 C 0.049693 17 C -0.190299 Electronic spatial extent (au): = 1796.1590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9061 Y= 0.8182 Z= 2.8259 Tot= 4.1353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0673 YY= -64.7675 ZZ= -71.7208 XY= 0.0454 XZ= 7.8918 YZ= -3.4431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7846 YY= 3.0844 ZZ= -3.8690 XY= 0.0454 XZ= 7.8918 YZ= -3.4431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9343 YYY= 7.9211 ZZZ= -1.5054 XYY= -6.2518 XXY= -11.6852 XXZ= -9.6457 XZZ= 6.6188 YZZ= 3.8848 YYZ= 4.3344 XYZ= 0.9449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7651 YYYY= -550.3491 ZZZZ= -357.0733 XXXY= 1.5315 XXXZ= 33.3158 YYYX= 8.2024 YYYZ= -13.9672 ZZZX= 6.3737 ZZZY= -1.1984 XXYY= -329.9371 XXZZ= -287.0266 YYZZ= -157.3890 XXYZ= -1.3692 YYXZ= 14.1976 ZZXY= 3.7535 N-N= 6.927594069224D+02 E-N=-3.402529163674D+03 KE= 8.524909855933D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.018043 120.980764 2 O -19.150144 29.029688 3 O -19.130541 29.030078 4 O -10.232776 15.882206 5 O -10.227227 15.882662 6 O -10.220216 15.881541 7 O -10.213517 15.879852 8 O -10.212820 15.882624 9 O -10.211474 15.879646 10 O -10.206583 15.881406 11 O -10.206120 15.880759 12 O -8.057285 18.517648 13 O -6.021468 17.500952 14 O -6.020280 17.522933 15 O -6.016179 17.523729 16 O -1.060333 2.707648 17 O -0.970584 2.909711 18 O -0.879484 1.489940 19 O -0.801036 1.555641 20 O -0.789594 1.575064 21 O -0.717505 1.614334 22 O -0.674568 1.476222 23 O -0.613146 1.396766 24 O -0.604280 2.364796 25 O -0.574906 2.056469 26 O -0.522245 1.076743 27 O -0.503775 1.172602 28 O -0.481881 1.379856 29 O -0.446795 1.506191 30 O -0.442896 1.551736 31 O -0.440336 1.399308 32 O -0.431392 1.832068 33 O -0.423035 1.713341 34 O -0.417236 1.826309 35 O -0.411675 1.520281 36 O -0.376936 1.207877 37 O -0.368963 1.492427 38 O -0.355341 1.393181 39 O -0.317962 1.746913 40 O -0.300952 1.605264 41 O -0.287615 2.313831 42 O -0.279877 1.612067 43 O -0.262846 2.019224 44 O -0.213846 1.573192 45 V -0.097976 1.679184 46 V -0.045122 2.095133 47 V 0.007213 1.456298 48 V 0.034260 1.785685 49 V 0.085052 0.960101 50 V 0.092980 1.360817 51 V 0.099358 2.184418 52 V 0.102033 1.568264 53 V 0.111581 1.253292 54 V 0.139578 1.112402 55 V 0.152333 1.653229 56 V 0.158534 1.182638 57 V 0.165650 1.191088 58 V 0.190250 1.247856 59 V 0.209009 1.378617 60 V 0.239004 1.782019 61 V 0.262661 1.624755 62 V 0.300137 1.729366 63 V 0.305555 1.734327 64 V 0.317652 1.716892 65 V 0.333303 1.678664 66 V 0.376885 2.334268 67 V 0.383717 1.738221 68 V 0.406736 2.265411 69 V 0.444756 2.743725 70 V 0.471971 1.772523 71 V 0.482286 2.648275 72 V 0.485413 1.841230 73 V 0.506124 1.959920 74 V 0.520842 2.132737 75 V 0.556096 2.078756 76 V 0.560589 2.079494 77 V 0.574771 2.275324 78 V 0.586806 1.695738 79 V 0.591540 2.303598 80 V 0.611655 2.154466 81 V 0.613495 2.183079 82 V 0.622949 2.323969 83 V 0.626276 2.311928 84 V 0.651850 2.441151 85 V 0.656531 2.449797 86 V 0.674026 2.393818 87 V 0.691344 2.482740 88 V 0.708428 2.300237 89 V 0.779329 2.405163 90 V 0.797406 2.607002 91 V 0.812187 2.677874 92 V 0.812795 2.753107 93 V 0.823856 2.707884 94 V 0.827040 2.671134 95 V 0.832060 2.579789 96 V 0.854063 2.605796 97 V 0.862771 2.598396 98 V 0.881500 2.637890 99 V 0.895206 2.673853 100 V 0.923177 2.713553 101 V 0.930798 2.705803 102 V 0.943218 2.529630 103 V 0.969173 2.644187 104 V 0.995809 2.572043 105 V 1.008054 2.842347 106 V 1.019378 2.741822 107 V 1.028822 2.948084 108 V 1.049473 3.119011 109 V 1.065318 2.727068 110 V 1.093964 2.504739 111 V 1.102958 2.864799 112 V 1.129378 2.716727 113 V 1.161473 2.596278 114 V 1.182355 2.545904 115 V 1.187171 3.493390 116 V 1.208818 2.624183 117 V 1.238691 2.422233 118 V 1.269174 2.904188 119 V 1.309331 2.893262 120 V 1.334233 2.590739 121 V 1.361631 2.716270 122 V 1.378384 2.602265 123 V 1.433105 2.608879 124 V 1.441437 2.647170 125 V 1.467374 2.666175 126 V 1.476419 2.701240 127 V 1.490644 2.732370 128 V 1.524104 2.773997 129 V 1.656598 2.876060 130 V 1.718001 2.961353 131 V 1.739894 3.038948 132 V 1.754472 3.025280 133 V 1.809269 2.884706 134 V 1.813040 2.916781 135 V 1.828836 2.943576 136 V 1.840429 2.988644 137 V 1.852637 3.120497 138 V 1.872955 3.110039 139 V 1.892141 3.143982 140 V 1.914541 3.117216 141 V 1.926612 3.368845 142 V 1.935937 3.405219 143 V 1.946705 3.390003 144 V 1.972508 3.452007 145 V 1.983523 3.326046 146 V 2.026691 3.429308 147 V 2.055293 3.363203 148 V 2.076447 3.358385 149 V 2.079601 3.418800 150 V 2.100518 3.456789 151 V 2.150847 3.519777 152 V 2.181204 3.576484 153 V 2.203461 3.453803 154 V 2.228734 3.597136 155 V 2.236431 3.577065 156 V 2.273850 3.580550 157 V 2.294421 3.750180 158 V 2.323689 3.678786 159 V 2.339046 3.758526 160 V 2.373296 3.796914 161 V 2.502366 4.162366 162 V 2.540694 3.867196 163 V 2.594392 4.136694 164 V 2.618682 3.966319 165 V 2.636636 4.378970 166 V 2.706966 4.335000 167 V 2.715859 5.020874 168 V 2.760423 4.596089 169 V 2.791602 4.617402 170 V 2.811521 4.765677 171 V 2.812823 4.808644 172 V 2.944796 4.758445 173 V 3.127405 4.955241 174 V 3.372264 5.225408 175 V 3.696120 10.064499 176 V 3.899608 10.527659 177 V 3.962339 12.526344 178 V 4.075327 10.199288 179 V 4.118139 10.208689 180 V 4.163785 10.329952 181 V 4.215776 10.186281 182 V 4.273666 10.468305 183 V 4.377666 10.299587 184 V 4.409857 10.266500 185 V 4.717156 10.460119 Total kinetic energy from orbitals= 8.524909855933D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|16-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,-0.5 101736468,-0.3276470074,0.905036289|C,-0.7776686823,0.9917610056,0.342 487989|H,-1.2044391102,-2.3798569919,0.9534706467|C,-1.4090034385,-1.3 869633728,0.5631816702|C,-1.923400659,1.1581939411,-0.5149068768|C,-2. 7743082247,0.1235854567,-0.7716235991|C,-2.5067391696,-1.1684232341,-0 .2253677904|H,-2.1030586466,2.1422729068,-0.939461193|H,-3.6466012285, 0.2696991061,-1.4016125018|H,-3.18089642,-1.990056212,-0.451546787|S,2 .1534143437,-0.42634205,-0.2547670056|O,1.5455504566,-1.1861467217,-1. 370153379|O,2.0617473018,1.0795033779,-0.3393855876|C,0.1034520743,2.0 376666748,0.5201521084|H,0.8396239751,2.0659401577,1.309156542|H,-0.02 37542618,2.9581124005,-0.0414363772|C,0.7003498607,-0.6166027064,1.552 038351|H,1.2440714235,0.1515925314,2.0915032295|H,0.8514210526,-1.6263 762625,1.9248392718||Version=EM64W-G09RevD.01|State=1-A|HF=-858.198747 1|RMSD=6.013e-009|RMSF=1.867e-005|Dipole=-1.1524749,0.2825527,1.113064 1|Quadrupole=0.5175299,2.419275,-2.9368049,-0.1207432,5.908834,-2.3696 64|PG=C01 [X(C8H8O2S1)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 17 minutes 2.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 08:46:26 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\endo_xyl_TSopt_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5101736468,-0.3276470074,0.905036289 C,0,-0.7776686823,0.9917610056,0.342487989 H,0,-1.2044391102,-2.3798569919,0.9534706467 C,0,-1.4090034385,-1.3869633728,0.5631816702 C,0,-1.923400659,1.1581939411,-0.5149068768 C,0,-2.7743082247,0.1235854567,-0.7716235991 C,0,-2.5067391696,-1.1684232341,-0.2253677904 H,0,-2.1030586466,2.1422729068,-0.939461193 H,0,-3.6466012285,0.2696991061,-1.4016125018 H,0,-3.18089642,-1.990056212,-0.451546787 S,0,2.1534143437,-0.42634205,-0.2547670056 O,0,1.5455504566,-1.1861467217,-1.370153379 O,0,2.0617473018,1.0795033779,-0.3393855876 C,0,0.1034520743,2.0376666748,0.5201521084 H,0,0.8396239751,2.0659401577,1.309156542 H,0,-0.0237542618,2.9581124005,-0.0414363772 C,0,0.7003498607,-0.6166027064,1.552038351 H,0,1.2440714235,0.1515925314,2.0915032295 H,0,0.8514210526,-1.6263762625,1.9248392718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4307 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4027 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4407 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3791 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3692 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.364 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0867 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.428 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4802 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.511 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.3435 calculate D2E/DX2 analytically ! ! R16 R(13,15) 2.2769 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0848 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5321 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.4901 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.9914 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.6676 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.2661 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 119.8132 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 118.2035 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.5427 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.2521 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.3673 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.9434 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.6793 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.828 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.549 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 119.6159 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.9939 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.7765 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 119.2255 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 116.3886 calculate D2E/DX2 analytically ! ! A20 A(11,13,14) 115.9525 calculate D2E/DX2 analytically ! ! A21 A(11,13,15) 115.0729 calculate D2E/DX2 analytically ! ! A22 A(2,14,13) 100.17 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 123.3499 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 120.0971 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 104.7627 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 115.8338 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 121.0687 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 118.0039 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 114.686 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.2134 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -173.9954 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 168.8451 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -5.3637 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 178.3193 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -2.1545 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 9.5098 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -170.964 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 30.9649 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -178.2664 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -160.6782 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -9.9095 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 2.0472 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -179.097 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 176.3423 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -4.8018 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,13) 55.7785 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -20.5723 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 169.557 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,13) -118.3649 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 165.2842 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -4.5865 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 1.9103 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -178.8338 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -178.573 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.6828 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -2.3847 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 178.5874 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 178.7905 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.2373 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) 0.4087 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -178.8512 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.4457 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) 0.1858 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,14) 86.3405 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,15) 116.2767 calculate D2E/DX2 analytically ! ! D37 D(11,13,14,2) -27.2063 calculate D2E/DX2 analytically ! ! D38 D(11,13,14,16) -152.2454 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 -0.510174 -0.327647 0.905036 2 6 0 -0.777669 0.991761 0.342488 3 1 0 -1.204439 -2.379857 0.953471 4 6 0 -1.409003 -1.386963 0.563182 5 6 0 -1.923401 1.158194 -0.514907 6 6 0 -2.774308 0.123585 -0.771624 7 6 0 -2.506739 -1.168423 -0.225368 8 1 0 -2.103059 2.142273 -0.939461 9 1 0 -3.646601 0.269699 -1.401613 10 1 0 -3.180896 -1.990056 -0.451547 11 16 0 2.153414 -0.426342 -0.254767 12 8 0 1.545550 -1.186147 -1.370153 13 8 0 2.061747 1.079503 -0.339386 14 6 0 0.103452 2.037667 0.520152 15 1 0 0.839624 2.065940 1.309157 16 1 0 -0.023754 2.958112 -0.041436 17 6 0 0.700350 -0.616603 1.552038 18 1 0 1.244071 0.151593 2.091503 19 1 0 0.851421 -1.626376 1.924839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459058 0.000000 3 H 2.167006 3.453005 0.000000 4 C 1.430703 2.470955 1.086283 0.000000 5 C 2.494228 1.440669 3.897543 2.811531 0.000000 6 C 2.853262 2.445719 3.421646 2.434650 1.363951 7 C 2.443561 2.824631 2.133827 1.369158 2.416043 8 H 3.469864 2.173414 4.984011 3.898097 1.086708 9 H 3.938861 3.434244 4.304732 3.407608 2.131922 10 H 3.425884 3.911167 2.456095 2.129084 3.390692 11 S 2.906817 3.310435 4.068321 3.779240 4.381649 12 O 3.184260 3.615767 3.792969 3.536594 4.273289 13 O 3.184876 2.921461 4.930175 4.352493 3.989787 14 C 2.473738 1.379078 4.627403 3.743990 2.439867 15 H 2.777504 2.168858 4.906100 4.187523 3.433004 16 H 3.453785 2.140636 5.556777 4.600452 2.659424 17 C 1.402667 2.496875 2.663751 2.453704 3.782358 18 H 2.171348 2.802208 3.701156 3.426620 4.223683 19 H 2.140242 3.465893 2.395381 2.649707 4.626643 6 7 8 9 10 6 C 0.000000 7 C 1.428032 0.000000 8 H 2.133974 3.410806 0.000000 9 H 1.085878 2.179686 2.470352 0.000000 10 H 2.176062 1.086612 4.298365 2.495195 0.000000 11 S 4.985179 4.718960 5.018381 5.953143 5.562265 12 O 4.553550 4.210926 4.957441 5.392487 4.881538 13 O 4.948539 5.092862 4.339951 5.862538 6.076190 14 C 3.689701 4.200942 2.647660 4.569660 5.287125 15 H 4.600315 4.900410 3.704253 5.540845 5.976267 16 H 4.016623 4.819475 2.407395 4.711970 5.883886 17 C 4.245060 3.707978 4.655971 5.329687 4.578734 18 H 4.934132 4.602055 4.934859 6.011197 5.534808 19 H 4.845533 4.013770 5.579954 5.906995 4.694578 11 12 13 14 15 11 S 0.000000 12 O 1.480165 0.000000 13 O 1.511004 2.542068 0.000000 14 C 3.297603 4.005730 2.343459 0.000000 15 H 3.222324 4.272365 2.276913 1.079480 0.000000 16 H 4.029901 4.626347 2.822634 1.085718 1.834528 17 C 2.326401 3.094826 2.882302 2.909677 2.697114 18 H 2.581840 3.723372 2.727422 2.706923 2.107219 19 H 2.808194 3.395967 3.730065 3.994723 3.743315 16 17 18 19 16 H 0.000000 17 C 3.980211 0.000000 18 H 3.746114 1.084795 0.000000 19 H 5.064554 1.086943 1.828421 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 -0.524911 -0.285483 0.916655 2 6 0 -0.783429 1.021479 0.321786 3 1 0 -1.237846 -2.329153 1.021794 4 6 0 -1.435464 -1.344745 0.607189 5 6 0 -1.932504 1.176571 -0.533259 6 6 0 -2.794417 0.143747 -0.758518 7 6 0 -2.535665 -1.136245 -0.180642 8 1 0 -2.105496 2.151053 -0.982028 9 1 0 -3.668944 0.281806 -1.387226 10 1 0 -3.218692 -1.957050 -0.381841 11 16 0 2.130908 -0.439001 -0.254944 12 8 0 1.509608 -1.221488 -1.347001 13 8 0 2.052693 1.064966 -0.377827 14 6 0 0.108344 2.063279 0.467562 15 1 0 0.849290 2.104911 1.251489 16 1 0 -0.013580 2.970135 -0.116845 17 6 0 0.686603 -0.569072 1.564178 18 1 0 1.240516 0.207597 2.080652 19 1 0 0.830474 -1.570301 1.962032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519323 0.7845766 0.6831853 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.991937564780 -0.539485511291 1.732226867161 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 -0.991937564780 -0.539485511291 1.732226867161 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 -0.991937564780 -0.539485511291 1.732226867161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.991937564780 -0.539485511291 1.732226867161 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.480466147573 1.930315312607 0.608086677650 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 -1.480466147573 1.930315312607 0.608086677650 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 -1.480466147573 1.930315312607 0.608086677650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.480466147573 1.930315312607 0.608086677650 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.339189551643 -4.401461479844 1.930910442051 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 -2.339189551643 -4.401461479844 1.930910442051 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -2.712633392556 -2.541199417424 1.147420656707 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 -2.712633392556 -2.541199417424 1.147420656707 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 -2.712633392556 -2.541199417424 1.147420656707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -2.712633392556 -2.541199417424 1.147420656707 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -3.651902862473 2.223397725489 -1.007713158338 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 -3.651902862473 2.223397725489 -1.007713158338 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 -3.651902862473 2.223397725489 -1.007713158338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -3.651902862473 2.223397725489 -1.007713158338 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.280683065764 0.271643309974 -1.433392227888 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 -5.280683065764 0.271643309974 -1.433392227888 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 -5.280683065764 0.271643309974 -1.433392227888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.280683065764 0.271643309974 -1.433392227888 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -4.791713273598 -2.147192715175 -0.341364597941 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 -4.791713273598 -2.147192715175 -0.341364597941 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 -4.791713273598 -2.147192715175 -0.341364597941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -4.791713273598 -2.147192715175 -0.341364597941 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.978811400926 4.064901323499 -1.855763843668 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 -3.978811400926 4.064901323499 -1.855763843668 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.933299516461 0.532535605743 -2.621476760007 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 -6.933299516461 0.532535605743 -2.621476760007 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -6.082446114844 -3.698288166636 -0.721574593012 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 -6.082446114844 -3.698288166636 -0.721574593012 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 4.026832657916 -0.829590862446 -0.481774428013 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 4.026832657916 -0.829590862446 -0.481774428013 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 4.026832657916 -0.829590862446 -0.481774428013 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 4.026832657916 -0.829590862446 -0.481774428013 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 4.026832657916 -0.829590862446 -0.481774428013 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 2.852746430843 -2.308277868406 -2.545463082947 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 2.852746430843 -2.308277868406 -2.545463082947 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 2.852746430843 -2.308277868406 -2.545463082947 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 2.852746430843 -2.308277868406 -2.545463082947 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 3.879026673703 2.012494279162 -0.713989017467 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 3.879026673703 2.012494279162 -0.713989017467 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 3.879026673703 2.012494279162 -0.713989017467 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 3.879026673703 2.012494279162 -0.713989017467 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 0.204740212246 3.899032297454 0.883563790916 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 0.204740212246 3.899032297454 0.883563790916 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 0.204740212246 3.899032297454 0.883563790916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 0.204740212246 3.899032297454 0.883563790916 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.604925114966 3.977705152935 2.364972111516 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 1.604925114966 3.977705152935 2.364972111516 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -0.025663098020 5.612741089214 -0.220804133534 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 -0.025663098020 5.612741089214 -0.220804133534 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.297491660532 -1.075389948572 2.955868286812 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 1.297491660532 -1.075389948572 2.955868286812 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 1.297491660532 -1.075389948572 2.955868286812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.297491660532 -1.075389948572 2.955868286812 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 2.344235687058 0.392300819844 3.931863353478 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 2.344235687058 0.392300819844 3.931863353478 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.569368120640 -2.967438150039 3.707703304218 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 1.569368120640 -2.967438150039 3.707703304218 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 692.7594069224 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_TSopt_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) = -858.198747121 A.U. after 1 cycles NFock= 1 Conv=0.52D-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=151239603. 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= 3.79D+02 1.24D+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= 5.89D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 9.79D-01 1.53D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 4.17D-03 1.20D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 7.86D-06 4.05D-04. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.19D-08 1.48D-05. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.03D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 7.10D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 346 with 60 vectors. Isotropic polarizability for W= 0.000000 117.81 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 -- -89.01804 -19.15014 -19.13054 -10.23278 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21147 -10.20658 Alpha occ. eigenvalues -- -10.20612 -8.05729 -6.02147 -6.02028 -6.01618 Alpha occ. eigenvalues -- -1.06033 -0.97058 -0.87948 -0.80104 -0.78959 Alpha occ. eigenvalues -- -0.71750 -0.67457 -0.61315 -0.60428 -0.57491 Alpha occ. eigenvalues -- -0.52225 -0.50377 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42303 -0.41724 -0.41167 Alpha occ. eigenvalues -- -0.37694 -0.36896 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27988 -0.26285 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04512 0.00721 0.03426 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13958 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23900 0.26266 0.30014 0.30555 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37688 0.38372 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55610 0.56059 0.57477 0.58681 0.59154 Alpha virt. eigenvalues -- 0.61166 0.61350 0.62295 0.62628 0.65185 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69134 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79741 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83206 0.85406 0.86277 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94322 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00805 1.01938 1.02882 1.04947 1.06532 Alpha virt. eigenvalues -- 1.09396 1.10296 1.12938 1.16147 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20882 1.23869 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36163 1.37838 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46737 1.47642 1.49064 1.52410 1.65660 Alpha virt. eigenvalues -- 1.71800 1.73989 1.75447 1.80927 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84043 1.85264 1.87295 1.89214 Alpha virt. eigenvalues -- 1.91454 1.92661 1.93594 1.94670 1.97251 Alpha virt. eigenvalues -- 1.98352 2.02669 2.05529 2.07645 2.07960 Alpha virt. eigenvalues -- 2.10052 2.15085 2.18120 2.20346 2.22873 Alpha virt. eigenvalues -- 2.23643 2.27385 2.29442 2.32369 2.33905 Alpha virt. eigenvalues -- 2.37330 2.50237 2.54069 2.59439 2.61868 Alpha virt. eigenvalues -- 2.63664 2.70697 2.71586 2.76042 2.79160 Alpha virt. eigenvalues -- 2.81152 2.81282 2.94480 3.12741 3.37226 Alpha virt. eigenvalues -- 3.69612 3.89961 3.96234 4.07533 4.11814 Alpha virt. eigenvalues -- 4.16379 4.21578 4.27367 4.37767 4.40986 Alpha virt. eigenvalues -- 4.71716 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.01804 -19.15014 -19.13054 -10.23278 -10.22723 1 1 C 1S 0.00000 -0.00004 -0.00001 0.00072 0.99242 2 2S 0.00002 -0.00016 -0.00007 0.00003 0.04999 3 2PX -0.00002 -0.00003 -0.00001 -0.00006 0.00017 4 2PY -0.00001 -0.00001 -0.00005 -0.00008 -0.00001 5 2PZ 0.00002 0.00002 0.00000 0.00000 -0.00034 6 3S 0.00003 0.00077 -0.00001 -0.00217 -0.02104 7 3PX -0.00050 0.00018 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3PY 0.34775 175 3PZ 0.40433 176 4XX -0.00556 177 4YY 0.01004 178 4ZZ -0.01151 179 4XY 0.00683 180 4XZ 0.00652 181 4YZ 0.00687 182 18 H 1S 0.52617 183 2S 0.28757 184 19 H 1S 0.52569 185 2S 0.29944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717968 0.439547 -0.039926 0.455658 -0.023565 -0.037187 2 C 0.439547 4.671015 0.004759 -0.017825 0.437337 -0.015491 3 H -0.039926 0.004759 0.582572 0.357639 0.000418 0.004514 4 C 0.455658 -0.017825 0.357639 4.997713 -0.058711 -0.024135 5 C -0.023565 0.437337 0.000418 -0.058711 5.008758 0.559041 6 C -0.037187 -0.015491 0.004514 -0.024135 0.559041 4.885266 7 C -0.012707 -0.035903 -0.042445 0.550965 -0.024676 0.476507 8 H 0.004672 -0.041758 0.000016 0.000355 0.356557 -0.041765 9 H 0.000781 0.003448 -0.000170 0.004270 -0.036415 0.358980 10 H 0.003797 0.000805 -0.005788 -0.037109 0.004461 -0.041578 11 S -0.010141 -0.008929 0.000174 -0.003505 -0.000131 0.000308 12 O -0.000654 -0.000839 -0.000023 0.004845 -0.000253 -0.000079 13 O -0.017279 0.005923 -0.000003 -0.000241 -0.000318 -0.000004 14 C -0.053478 0.500273 -0.000158 0.011792 -0.077287 0.008144 15 H -0.010273 -0.017945 -0.000006 -0.000099 0.004743 -0.000225 16 H 0.004105 -0.023336 0.000002 -0.000195 -0.006582 0.000182 17 C 0.439405 -0.061279 -0.009579 -0.086095 0.011596 -0.000420 18 H -0.020406 -0.009206 0.000016 0.004574 -0.000094 0.000007 19 H -0.026467 0.004851 0.006524 -0.006835 -0.000138 0.000007 7 8 9 10 11 12 1 C -0.012707 0.004672 0.000781 0.003797 -0.010141 -0.000654 2 C -0.035903 -0.041758 0.003448 0.000805 -0.008929 -0.000839 3 H -0.042445 0.000016 -0.000170 -0.005788 0.000174 -0.000023 4 C 0.550965 0.000355 0.004270 -0.037109 -0.003505 0.004845 5 C -0.024676 0.356557 -0.036415 0.004461 -0.000131 -0.000253 6 C 0.476507 -0.041765 0.358980 -0.041578 0.000308 -0.000079 7 C 4.875338 0.004653 -0.040883 0.357728 -0.000374 0.000139 8 H 0.004653 0.583642 -0.005569 -0.000179 0.000000 0.000000 9 H -0.040883 -0.005569 0.577117 -0.004711 0.000000 0.000000 10 H 0.357728 -0.000179 -0.004711 0.576370 -0.000002 -0.000005 11 S -0.000374 0.000000 0.000000 -0.000002 14.773225 0.265005 12 O 0.000139 0.000000 0.000000 -0.000005 0.265005 8.309449 13 O 0.000033 -0.000013 0.000000 0.000000 0.157603 -0.038363 14 C -0.000395 -0.009299 -0.000212 0.000008 -0.002800 0.000233 15 H 0.000012 0.000043 0.000002 0.000000 -0.001675 0.000043 16 H 0.000020 0.006599 -0.000013 0.000000 0.000128 -0.000001 17 C 0.007871 -0.000133 0.000008 -0.000205 0.038748 -0.020977 18 H -0.000204 -0.000005 0.000000 0.000002 -0.021951 0.000881 19 H 0.000247 0.000002 0.000000 -0.000013 -0.009326 0.000117 13 14 15 16 17 18 1 C -0.017279 -0.053478 -0.010273 0.004105 0.439405 -0.020406 2 C 0.005923 0.500273 -0.017945 -0.023336 -0.061279 -0.009206 3 H -0.000003 -0.000158 -0.000006 0.000002 -0.009579 0.000016 4 C -0.000241 0.011792 -0.000099 -0.000195 -0.086095 0.004574 5 C -0.000318 -0.077287 0.004743 -0.006582 0.011596 -0.000094 6 C -0.000004 0.008144 -0.000225 0.000182 -0.000420 0.000007 7 C 0.000033 -0.000395 0.000012 0.000020 0.007871 -0.000204 8 H -0.000013 -0.009299 0.000043 0.006599 -0.000133 -0.000005 9 H 0.000000 -0.000212 0.000002 -0.000013 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000205 0.000002 11 S 0.157603 -0.002800 -0.001675 0.000128 0.038748 -0.021951 12 O -0.038363 0.000233 0.000043 -0.000001 -0.020977 0.000881 13 O 8.408415 0.019436 -0.003474 -0.000401 -0.000111 -0.000360 14 C 0.019436 5.249450 0.351047 0.355468 -0.042656 0.005819 15 H -0.003474 0.351047 0.513608 -0.034662 0.005524 0.005315 16 H -0.000401 0.355468 -0.034662 0.521216 0.000278 -0.000081 17 C -0.000111 -0.042656 0.005524 0.000278 5.577539 0.340478 18 H -0.000360 0.005819 0.005315 -0.000081 0.340478 0.540820 19 H 0.001005 0.000266 -0.000049 0.000001 0.351439 -0.031866 19 1 C -0.026467 2 C 0.004851 3 H 0.006524 4 C -0.006835 5 C -0.000138 6 C 0.000007 7 C 0.000247 8 H 0.000002 9 H 0.000000 10 H -0.000013 11 S -0.009326 12 O 0.000117 13 O 0.001005 14 C 0.000266 15 H -0.000049 16 H 0.000001 17 C 0.351439 18 H -0.031866 19 H 0.535365 Mulliken charges: 1 1 C 0.186149 2 C 0.164553 3 H 0.141464 4 C -0.153060 5 C -0.154742 6 C -0.132071 7 C -0.115925 8 H 0.142180 9 H 0.143366 10 H 0.146419 11 S 0.823642 12 O -0.519520 13 O -0.531848 14 C -0.315650 15 H 0.188069 16 H 0.177272 17 C -0.551430 18 H 0.186260 19 H 0.174871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186149 2 C 0.164553 4 C -0.011597 5 C -0.012562 6 C 0.011295 7 C 0.030494 11 S 0.823642 12 O -0.519520 13 O -0.531848 14 C 0.049692 17 C -0.190299 APT charges: 1 1 C 0.187914 2 C -0.159702 3 H 0.021749 4 C -0.138492 5 C 0.035681 6 C -0.072150 7 C 0.164257 8 H 0.024139 9 H 0.022133 10 H 0.021257 11 S 0.783313 12 O -0.472345 13 O -0.454770 14 C 0.151618 15 H 0.053386 16 H 0.036060 17 C -0.282420 18 H 0.041455 19 H 0.036915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.187914 2 C -0.159702 4 C -0.116743 5 C 0.059820 6 C -0.050017 7 C 0.185515 11 S 0.783313 12 O -0.472345 13 O -0.454770 14 C 0.241064 17 C -0.204049 Electronic spatial extent (au): = 1796.1590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9061 Y= 0.8182 Z= 2.8258 Tot= 4.1353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0673 YY= -64.7675 ZZ= -71.7208 XY= 0.0454 XZ= 7.8918 YZ= -3.4431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7846 YY= 3.0844 ZZ= -3.8690 XY= 0.0454 XZ= 7.8918 YZ= -3.4431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9343 YYY= 7.9211 ZZZ= -1.5054 XYY= -6.2518 XXY= -11.6853 XXZ= -9.6458 XZZ= 6.6188 YZZ= 3.8848 YYZ= 4.3344 XYZ= 0.9449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7650 YYYY= -550.3491 ZZZZ= -357.0733 XXXY= 1.5315 XXXZ= 33.3158 YYYX= 8.2024 YYYZ= -13.9672 ZZZX= 6.3737 ZZZY= -1.1983 XXYY= -329.9371 XXZZ= -287.0266 YYZZ= -157.3890 XXYZ= -1.3692 YYXZ= 14.1976 ZZXY= 3.7534 N-N= 6.927594069224D+02 E-N=-3.402529159955D+03 KE= 8.524909833377D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.018043 120.980764 2 O -19.150144 29.029688 3 O -19.130540 29.030078 4 O -10.232776 15.882206 5 O -10.227227 15.882662 6 O -10.220216 15.881541 7 O -10.213517 15.879852 8 O -10.212820 15.882624 9 O -10.211474 15.879646 10 O -10.206583 15.881406 11 O -10.206120 15.880759 12 O -8.057285 18.517648 13 O -6.021468 17.500952 14 O -6.020280 17.522933 15 O -6.016179 17.523729 16 O -1.060333 2.707648 17 O -0.970584 2.909711 18 O -0.879484 1.489940 19 O -0.801036 1.555641 20 O -0.789594 1.575064 21 O -0.717505 1.614334 22 O -0.674568 1.476222 23 O -0.613146 1.396765 24 O -0.604280 2.364794 25 O -0.574906 2.056472 26 O -0.522245 1.076743 27 O -0.503775 1.172602 28 O -0.481881 1.379856 29 O -0.446795 1.506188 30 O -0.442896 1.551734 31 O -0.440336 1.399308 32 O -0.431392 1.832059 33 O -0.423035 1.713348 34 O -0.417236 1.826309 35 O -0.411675 1.520287 36 O -0.376936 1.207877 37 O -0.368963 1.492427 38 O -0.355341 1.393181 39 O -0.317962 1.746911 40 O -0.300952 1.605263 41 O -0.287615 2.313830 42 O -0.279877 1.612069 43 O -0.262846 2.019225 44 O -0.213846 1.573193 45 V -0.097976 1.679183 46 V -0.045122 2.095133 47 V 0.007213 1.456298 48 V 0.034260 1.785685 49 V 0.085052 0.960100 50 V 0.092980 1.360810 51 V 0.099358 2.184422 52 V 0.102033 1.568262 53 V 0.111581 1.253296 54 V 0.139578 1.112402 55 V 0.152333 1.653229 56 V 0.158534 1.182638 57 V 0.165650 1.191088 58 V 0.190250 1.247856 59 V 0.209009 1.378617 60 V 0.239004 1.782019 61 V 0.262661 1.624755 62 V 0.300137 1.729363 63 V 0.305555 1.734330 64 V 0.317652 1.716892 65 V 0.333303 1.678665 66 V 0.376885 2.334268 67 V 0.383717 1.738222 68 V 0.406736 2.265410 69 V 0.444756 2.743725 70 V 0.471971 1.772524 71 V 0.482286 2.648274 72 V 0.485413 1.841230 73 V 0.506124 1.959920 74 V 0.520842 2.132737 75 V 0.556095 2.078756 76 V 0.560589 2.079494 77 V 0.574771 2.275324 78 V 0.586806 1.695738 79 V 0.591540 2.303598 80 V 0.611655 2.154466 81 V 0.613495 2.183079 82 V 0.622949 2.323970 83 V 0.626276 2.311928 84 V 0.651850 2.441150 85 V 0.656531 2.449798 86 V 0.674026 2.393818 87 V 0.691344 2.482740 88 V 0.708428 2.300237 89 V 0.779329 2.405163 90 V 0.797406 2.607002 91 V 0.812187 2.677891 92 V 0.812795 2.753090 93 V 0.823856 2.707883 94 V 0.827040 2.671135 95 V 0.832060 2.579788 96 V 0.854063 2.605796 97 V 0.862771 2.598397 98 V 0.881500 2.637889 99 V 0.895206 2.673853 100 V 0.923177 2.713553 101 V 0.930798 2.705803 102 V 0.943218 2.529630 103 V 0.969172 2.644187 104 V 0.995809 2.572042 105 V 1.008054 2.842348 106 V 1.019378 2.741819 107 V 1.028822 2.948087 108 V 1.049473 3.119010 109 V 1.065318 2.727070 110 V 1.093964 2.504738 111 V 1.102958 2.864801 112 V 1.129378 2.716727 113 V 1.161473 2.596278 114 V 1.182355 2.545901 115 V 1.187171 3.493391 116 V 1.208818 2.624184 117 V 1.238691 2.422233 118 V 1.269174 2.904189 119 V 1.309331 2.893262 120 V 1.334233 2.590739 121 V 1.361631 2.716270 122 V 1.378384 2.602265 123 V 1.433105 2.608879 124 V 1.441437 2.647170 125 V 1.467374 2.666175 126 V 1.476419 2.701240 127 V 1.490644 2.732370 128 V 1.524104 2.773997 129 V 1.656598 2.876060 130 V 1.718001 2.961353 131 V 1.739894 3.038948 132 V 1.754472 3.025280 133 V 1.809269 2.884707 134 V 1.813040 2.916781 135 V 1.828836 2.943576 136 V 1.840429 2.988645 137 V 1.852637 3.120496 138 V 1.872955 3.110039 139 V 1.892141 3.143982 140 V 1.914541 3.117216 141 V 1.926612 3.368845 142 V 1.935937 3.405219 143 V 1.946705 3.390003 144 V 1.972508 3.452006 145 V 1.983523 3.326046 146 V 2.026691 3.429308 147 V 2.055293 3.363203 148 V 2.076447 3.358385 149 V 2.079601 3.418801 150 V 2.100518 3.456789 151 V 2.150847 3.519777 152 V 2.181204 3.576484 153 V 2.203461 3.453803 154 V 2.228734 3.597136 155 V 2.236431 3.577065 156 V 2.273850 3.580550 157 V 2.294421 3.750180 158 V 2.323689 3.678786 159 V 2.339046 3.758526 160 V 2.373296 3.796914 161 V 2.502366 4.162366 162 V 2.540694 3.867196 163 V 2.594392 4.136694 164 V 2.618682 3.966319 165 V 2.636636 4.378970 166 V 2.706966 4.335000 167 V 2.715859 5.020874 168 V 2.760423 4.596089 169 V 2.791602 4.617402 170 V 2.811521 4.765660 171 V 2.812823 4.808661 172 V 2.944796 4.758445 173 V 3.127405 4.955241 174 V 3.372264 5.225408 175 V 3.696120 10.064499 176 V 3.899608 10.527659 177 V 3.962339 12.526344 178 V 4.075327 10.199288 179 V 4.118139 10.208689 180 V 4.163785 10.329951 181 V 4.215776 10.186281 182 V 4.273666 10.468305 183 V 4.377666 10.299588 184 V 4.409857 10.266500 185 V 4.717156 10.460119 Total kinetic energy from orbitals= 8.524909833377D+02 Exact polarizability: 154.378 0.363 120.343 12.965 -5.128 78.701 Approx polarizability: 295.594 -0.211 250.761 19.470 -3.688 145.330 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 --- -200.3250 -3.0969 -1.8370 -0.0030 -0.0028 -0.0025 Low frequencies --- 5.0898 68.8190 79.5628 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.2479989 20.7398312 16.7820620 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 -- -200.3249 68.8188 79.5626 Red. masses -- 7.3169 7.7431 6.2978 Frc consts -- 0.1730 0.0216 0.0235 IR Inten -- 20.5447 4.1559 1.1614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.07 0.03 0.02 0.12 -0.05 -0.04 -0.01 2 6 -0.07 0.08 0.06 0.07 -0.01 0.02 0.02 -0.07 -0.11 3 1 -0.01 0.00 0.01 0.01 0.03 0.22 -0.27 0.05 0.30 4 6 -0.02 -0.01 0.00 0.05 0.00 0.12 -0.18 0.01 0.17 5 6 -0.08 0.01 0.01 0.18 -0.09 -0.13 0.04 -0.09 -0.14 6 6 0.00 -0.01 -0.03 0.22 -0.11 -0.17 -0.08 -0.03 0.03 7 6 0.03 -0.03 -0.03 0.15 -0.07 -0.03 -0.21 0.03 0.21 8 1 -0.11 0.02 0.03 0.22 -0.12 -0.22 0.12 -0.13 -0.26 9 1 0.01 -0.05 -0.07 0.31 -0.17 -0.31 -0.08 -0.02 0.03 10 1 0.06 -0.05 -0.07 0.18 -0.09 -0.06 -0.32 0.08 0.37 11 16 0.12 -0.05 -0.12 -0.13 -0.02 -0.07 0.07 0.00 -0.02 12 8 0.04 -0.03 -0.07 -0.41 0.20 -0.07 0.12 0.22 -0.20 13 8 0.29 -0.13 -0.12 0.05 0.00 0.10 0.16 0.02 0.20 14 6 -0.29 0.18 0.17 0.05 0.00 0.05 0.02 -0.07 -0.10 15 1 0.03 0.03 -0.13 -0.02 0.05 0.12 -0.08 -0.02 -0.02 16 1 -0.46 0.24 0.30 0.10 -0.03 -0.01 0.07 -0.10 -0.17 17 6 -0.23 0.06 0.29 0.01 0.04 0.15 -0.06 -0.06 -0.01 18 1 -0.03 0.09 0.01 0.08 0.06 0.04 0.00 -0.06 -0.09 19 1 -0.18 0.06 0.27 0.01 0.06 0.20 -0.10 -0.05 0.04 4 5 6 A A A Frequencies -- 128.9211 209.6803 231.4996 Red. masses -- 6.5544 7.0246 4.8944 Frc consts -- 0.0642 0.1820 0.1545 IR Inten -- 5.5884 7.5385 10.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.13 -0.03 -0.13 0.01 0.05 -0.06 -0.10 2 6 0.03 -0.02 0.10 0.08 -0.12 -0.05 0.01 -0.03 -0.03 3 1 -0.28 0.05 0.27 -0.08 -0.14 -0.19 -0.12 0.01 0.09 4 6 -0.15 0.03 0.16 -0.05 -0.10 -0.12 -0.05 0.00 0.03 5 6 0.17 -0.01 -0.08 0.04 -0.02 0.02 0.08 -0.04 -0.13 6 6 0.15 0.02 -0.14 -0.07 0.07 0.08 0.02 0.00 -0.07 7 6 -0.04 0.06 0.03 -0.08 0.01 -0.04 -0.11 0.05 0.11 8 1 0.29 -0.03 -0.16 0.09 0.01 0.06 0.16 -0.06 -0.21 9 1 0.26 0.02 -0.29 -0.13 0.17 0.18 0.06 -0.01 -0.12 10 1 -0.10 0.10 0.03 -0.13 0.05 -0.07 -0.24 0.11 0.28 11 16 0.02 0.07 -0.09 0.10 0.14 -0.02 0.03 0.05 0.02 12 8 0.20 -0.12 -0.05 -0.18 0.06 0.20 -0.14 -0.06 0.19 13 8 -0.30 0.05 -0.16 0.09 0.12 -0.19 0.12 0.04 -0.09 14 6 0.05 -0.05 0.17 0.17 -0.19 -0.13 -0.15 0.05 0.22 15 1 -0.05 -0.06 0.26 0.18 -0.19 -0.14 -0.11 -0.06 0.18 16 1 0.12 -0.04 0.17 0.20 -0.20 -0.15 -0.24 0.16 0.39 17 6 -0.08 -0.07 0.13 -0.18 -0.08 0.25 0.13 -0.08 -0.23 18 1 0.02 -0.09 0.05 -0.24 -0.05 0.27 0.05 -0.11 -0.10 19 1 -0.07 -0.09 0.09 -0.11 -0.09 0.18 0.15 -0.10 -0.30 7 8 9 A A A Frequencies -- 293.7225 374.0546 387.6747 Red. masses -- 4.3014 13.1739 2.6265 Frc consts -- 0.2186 1.0860 0.2326 IR Inten -- 4.4762 29.9020 3.6979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.11 0.03 0.06 0.00 0.06 -0.03 0.04 2 6 -0.10 0.02 0.14 -0.11 0.03 -0.01 0.06 0.00 0.04 3 1 -0.24 0.07 0.27 -0.09 0.11 0.10 -0.01 0.00 -0.03 4 6 -0.16 0.05 0.18 -0.04 0.11 0.05 0.02 0.02 -0.01 5 6 -0.12 0.04 0.17 -0.13 0.04 0.01 0.06 -0.02 0.03 6 6 0.06 -0.05 -0.15 -0.07 0.00 -0.09 0.03 0.03 0.00 7 6 0.03 -0.04 -0.12 0.01 0.04 -0.06 0.00 0.03 0.01 8 1 -0.18 0.07 0.26 -0.18 0.07 0.09 0.11 -0.02 0.02 9 1 0.18 -0.09 -0.32 -0.06 -0.05 -0.10 0.05 0.06 -0.02 10 1 0.12 -0.08 -0.26 0.09 -0.02 -0.08 -0.01 0.04 0.03 11 16 0.02 0.02 0.02 0.38 -0.04 -0.22 -0.02 0.02 0.01 12 8 0.00 0.02 0.03 -0.25 -0.11 0.19 0.00 0.00 0.01 13 8 0.15 0.03 -0.08 -0.28 0.00 0.39 -0.04 0.00 0.02 14 6 0.06 -0.06 -0.10 -0.05 -0.01 -0.06 -0.12 0.17 -0.17 15 1 0.18 -0.06 -0.22 -0.28 0.09 0.15 0.02 0.42 -0.31 16 1 0.07 -0.11 -0.18 0.16 -0.11 -0.25 -0.38 0.04 -0.32 17 6 0.06 -0.06 -0.15 0.06 0.00 -0.03 0.00 -0.23 0.04 18 1 0.05 -0.12 -0.05 0.17 -0.02 -0.13 0.08 -0.36 0.17 19 1 0.09 -0.10 -0.27 -0.08 0.02 0.08 -0.08 -0.33 -0.18 10 11 12 A A A Frequencies -- 425.1836 478.0101 482.1652 Red. masses -- 2.5012 3.0368 8.8942 Frc consts -- 0.2664 0.4088 1.2183 IR Inten -- 2.2702 8.2449 7.2515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.05 -0.09 0.05 0.15 0.10 0.03 0.01 2 6 -0.01 0.14 -0.05 -0.15 0.07 0.23 -0.15 0.00 0.05 3 1 0.18 0.11 0.07 0.28 -0.12 -0.46 0.08 0.06 -0.10 4 6 0.06 0.06 0.01 0.08 -0.03 -0.15 0.12 0.09 -0.05 5 6 -0.06 0.00 -0.05 0.06 -0.05 -0.09 -0.11 0.03 -0.05 6 6 0.00 -0.09 0.04 -0.03 0.00 0.01 -0.04 0.00 -0.15 7 6 0.03 -0.08 0.05 -0.08 0.03 0.08 0.00 0.12 0.11 8 1 -0.18 -0.05 -0.11 0.29 -0.16 -0.42 0.00 0.02 -0.11 9 1 -0.03 -0.15 0.06 0.09 -0.05 -0.18 0.04 -0.15 -0.29 10 1 0.07 -0.12 0.10 -0.03 0.00 0.04 -0.03 0.10 0.30 11 16 0.00 0.02 -0.01 0.01 0.00 -0.03 0.14 -0.11 0.16 12 8 0.00 -0.01 0.02 0.01 -0.04 0.00 -0.05 0.37 -0.04 13 8 0.01 0.02 -0.01 0.06 0.02 0.02 -0.21 -0.19 -0.27 14 6 0.12 0.03 0.05 0.02 -0.04 -0.03 -0.06 -0.10 0.01 15 1 0.05 -0.20 0.13 -0.01 0.07 0.00 0.07 -0.31 -0.12 16 1 0.33 0.13 0.16 0.19 -0.18 -0.28 0.01 -0.03 0.10 17 6 -0.13 -0.15 -0.02 0.02 0.03 -0.04 0.10 -0.06 0.06 18 1 0.03 -0.40 0.21 0.01 0.00 0.03 0.05 -0.16 0.28 19 1 -0.35 -0.29 -0.29 0.09 -0.01 -0.16 -0.05 -0.11 -0.02 13 14 15 A A A Frequencies -- 506.0851 526.6232 596.6498 Red. masses -- 3.5756 4.6691 6.2627 Frc consts -- 0.5396 0.7629 1.3136 IR Inten -- 4.2456 1.9472 2.4501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.20 -0.16 0.02 0.04 0.14 0.07 0.05 2 6 -0.02 -0.09 -0.10 0.09 0.07 0.03 0.15 0.02 0.05 3 1 0.02 0.04 -0.06 0.05 -0.06 -0.05 -0.15 0.25 -0.10 4 6 0.01 0.10 0.10 -0.13 -0.06 0.04 -0.10 0.25 -0.15 5 6 0.00 -0.02 -0.16 0.16 -0.06 -0.02 -0.01 -0.29 0.10 6 6 -0.18 0.09 0.08 0.01 -0.01 0.20 -0.23 -0.12 -0.12 7 6 0.14 0.06 -0.12 -0.02 -0.15 -0.12 -0.24 -0.08 -0.13 8 1 0.09 0.00 -0.15 0.12 -0.12 -0.14 -0.06 -0.27 0.16 9 1 -0.32 0.07 0.27 -0.03 0.15 0.30 -0.17 0.16 -0.14 10 1 0.38 -0.08 -0.36 0.09 -0.17 -0.43 -0.10 -0.24 0.06 11 16 -0.02 0.01 0.00 0.09 -0.05 0.05 -0.01 -0.01 0.00 12 8 0.02 -0.01 0.00 -0.04 0.13 0.01 0.01 -0.01 -0.01 13 8 0.04 0.01 -0.03 -0.08 -0.07 -0.10 0.01 0.01 -0.02 14 6 -0.09 -0.09 0.03 0.03 0.17 0.04 0.13 0.12 0.07 15 1 -0.27 -0.13 0.20 -0.09 0.38 0.15 0.06 0.13 0.14 16 1 0.06 -0.08 0.02 0.04 0.04 -0.16 0.15 0.13 0.09 17 6 0.11 -0.08 0.02 -0.07 0.04 -0.17 0.16 0.02 0.12 18 1 0.26 -0.20 0.04 -0.07 0.11 -0.28 0.15 0.04 0.10 19 1 0.02 -0.13 -0.07 -0.02 0.09 -0.05 0.17 0.03 0.16 16 17 18 A A A Frequencies -- 702.5323 762.8170 764.3961 Red. masses -- 1.1195 2.3643 3.9220 Frc consts -- 0.3255 0.8106 1.3502 IR Inten -- 23.2329 7.2118 3.7585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 0.00 -0.16 -0.10 0.15 0.03 2 6 -0.01 0.00 0.00 -0.10 0.02 0.17 0.07 -0.18 -0.06 3 1 -0.08 0.02 0.11 -0.31 0.23 0.54 0.28 0.21 -0.16 4 6 0.02 -0.02 -0.03 0.01 0.07 0.01 0.07 0.21 -0.06 5 6 -0.01 0.01 0.00 0.09 -0.07 -0.05 0.11 -0.12 0.17 6 6 0.03 -0.01 -0.04 -0.04 0.02 0.06 0.09 -0.02 -0.01 7 6 0.00 0.01 0.01 0.09 -0.02 -0.10 0.00 0.05 0.06 8 1 -0.19 0.10 0.27 0.11 -0.05 -0.02 0.13 -0.04 0.36 9 1 -0.12 0.05 0.18 -0.18 0.13 0.29 0.11 0.15 0.01 10 1 -0.13 0.07 0.20 -0.10 0.06 0.26 0.11 -0.04 0.10 11 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 8 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.01 0.00 14 6 -0.02 0.02 0.03 -0.02 -0.06 0.00 -0.10 -0.15 -0.01 15 1 -0.41 0.28 0.40 0.13 -0.03 -0.15 -0.16 -0.03 0.03 16 1 0.34 -0.22 -0.41 -0.06 -0.13 -0.09 -0.36 -0.15 0.05 17 6 0.00 -0.01 0.01 -0.04 0.04 0.00 -0.14 0.07 -0.11 18 1 0.03 -0.01 -0.03 -0.21 0.01 0.23 -0.13 -0.06 0.07 19 1 -0.01 -0.01 0.01 -0.03 -0.03 -0.19 -0.35 0.01 -0.21 19 20 21 A A A Frequencies -- 774.0290 836.1696 873.0517 Red. masses -- 1.5571 1.2502 1.4375 Frc consts -- 0.5496 0.5150 0.6456 IR Inten -- 6.4013 1.7644 1.3154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.14 0.00 0.00 0.02 -0.04 0.03 0.08 2 6 0.02 0.01 -0.04 -0.01 0.02 0.05 0.02 -0.01 -0.04 3 1 -0.12 -0.01 0.12 0.07 0.00 -0.09 -0.32 0.14 0.47 4 6 0.02 -0.06 -0.05 0.02 0.02 -0.01 0.05 -0.02 -0.10 5 6 0.02 0.01 -0.06 0.02 -0.03 -0.05 -0.04 0.02 0.07 6 6 0.04 -0.01 -0.05 0.00 -0.01 -0.05 -0.02 0.01 0.05 7 6 -0.02 -0.02 -0.02 0.02 0.01 0.01 0.03 -0.03 -0.06 8 1 -0.24 0.11 0.27 -0.15 0.06 0.21 0.25 -0.12 -0.34 9 1 -0.23 0.12 0.35 -0.22 0.08 0.28 0.17 -0.05 -0.22 10 1 -0.25 0.10 0.26 -0.01 0.01 0.13 -0.23 0.10 0.33 11 16 0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 0.01 13 8 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.01 15 1 0.21 -0.15 -0.20 0.21 -0.08 -0.19 -0.06 -0.05 0.03 16 1 -0.13 0.14 0.21 -0.07 0.02 0.06 0.00 0.04 0.06 17 6 0.04 0.05 0.00 -0.03 -0.07 -0.04 0.00 -0.02 -0.02 18 1 -0.06 -0.05 0.26 0.25 0.07 -0.57 0.24 -0.02 -0.30 19 1 0.24 -0.07 -0.37 -0.19 0.11 0.47 -0.06 0.03 0.14 22 23 24 A A A Frequencies -- 881.9274 920.4570 958.9841 Red. masses -- 3.8675 1.6605 1.2743 Frc consts -- 1.7723 0.8289 0.6904 IR Inten -- 0.9727 128.2496 32.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.02 -0.04 0.00 0.01 -0.03 -0.01 0.03 2 6 -0.12 0.03 -0.02 -0.04 0.00 0.03 0.02 -0.02 -0.04 3 1 0.11 0.10 -0.10 0.03 -0.01 -0.03 -0.01 0.02 0.02 4 6 -0.09 0.08 -0.06 0.00 0.00 0.01 0.01 0.01 -0.01 5 6 0.07 0.11 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 6 6 0.22 -0.01 0.14 0.01 -0.02 -0.01 0.00 -0.01 0.02 7 6 -0.18 -0.18 -0.05 0.01 0.00 -0.03 0.01 0.00 -0.01 8 1 -0.11 0.09 0.00 0.02 -0.01 -0.10 -0.04 0.01 0.02 9 1 0.21 0.22 0.22 -0.10 -0.01 0.15 0.07 -0.06 -0.08 10 1 -0.25 -0.09 -0.21 -0.10 0.06 0.11 -0.04 0.03 0.06 11 16 -0.01 0.01 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 12 8 0.01 0.00 0.00 -0.03 -0.03 -0.05 0.00 -0.01 -0.02 13 8 0.01 0.00 0.00 0.01 0.13 -0.03 0.00 0.02 0.00 14 6 -0.12 -0.10 -0.06 0.06 0.00 -0.05 -0.06 0.04 0.08 15 1 -0.16 -0.39 -0.03 -0.25 0.22 0.24 0.34 -0.14 -0.29 16 1 0.09 -0.02 0.03 -0.40 0.20 0.35 0.30 -0.16 -0.31 17 6 0.14 -0.01 0.09 0.06 -0.03 -0.02 0.06 -0.03 -0.06 18 1 0.39 -0.15 0.04 -0.26 0.01 0.27 -0.39 0.05 0.34 19 1 -0.15 -0.01 0.23 -0.29 0.07 0.40 -0.29 0.09 0.40 25 26 27 A A A Frequencies -- 972.0274 988.1235 1000.7233 Red. masses -- 1.3488 1.7556 1.3076 Frc consts -- 0.7508 1.0099 0.7715 IR Inten -- 4.0561 2.1413 0.6655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.03 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 0.06 -0.06 0.01 0.00 0.00 0.00 3 1 -0.23 0.11 0.34 0.15 0.08 0.06 0.26 -0.11 -0.36 4 6 0.04 -0.01 -0.07 0.01 0.03 0.00 -0.04 0.01 0.06 5 6 0.05 -0.02 -0.09 -0.06 0.13 -0.06 0.03 -0.01 -0.04 6 6 -0.04 0.02 0.07 -0.02 0.01 -0.03 -0.05 0.03 0.06 7 6 -0.03 0.01 0.05 -0.04 -0.11 0.01 0.05 -0.03 -0.09 8 1 -0.36 0.17 0.46 0.02 0.12 -0.15 -0.17 0.09 0.26 9 1 0.27 -0.15 -0.39 -0.07 -0.06 0.01 0.26 -0.11 -0.40 10 1 0.20 -0.10 -0.30 0.00 -0.16 0.08 -0.35 0.16 0.51 11 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.02 -0.01 -0.01 0.05 -0.07 0.10 0.01 -0.01 -0.01 15 1 -0.01 0.07 0.01 0.26 0.55 -0.12 -0.04 0.03 0.04 16 1 -0.14 0.02 0.07 -0.47 -0.36 -0.24 -0.05 0.01 0.03 17 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.01 18 1 0.01 0.01 -0.04 0.11 -0.05 0.00 0.06 -0.02 -0.02 19 1 -0.01 0.01 0.05 -0.06 -0.03 -0.08 0.00 -0.01 -0.04 28 29 30 A A A Frequencies -- 1004.4480 1022.0222 1060.3460 Red. masses -- 1.7351 3.0785 1.7279 Frc consts -- 1.0314 1.8946 1.1446 IR Inten -- 0.5143 21.2618 1.6923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.02 0.00 0.00 0.02 0.00 -0.01 0.01 2 6 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 0.00 0.01 3 1 -0.03 0.14 -0.10 -0.02 0.02 0.08 0.34 0.13 0.21 4 6 -0.02 0.16 -0.05 0.01 -0.01 -0.01 0.07 0.01 0.04 5 6 -0.03 0.04 -0.03 0.00 0.01 -0.01 0.05 0.06 0.01 6 6 0.07 -0.07 0.07 -0.01 0.02 -0.01 -0.08 0.09 -0.08 7 6 0.03 0.03 -0.01 -0.01 -0.02 0.01 -0.03 -0.15 0.03 8 1 -0.17 -0.04 -0.15 -0.01 0.03 0.03 0.30 0.19 0.17 9 1 0.05 -0.22 0.09 0.00 0.02 -0.03 -0.01 0.33 -0.13 10 1 0.04 0.00 0.11 0.04 -0.05 -0.04 0.12 -0.33 0.18 11 16 0.00 0.01 0.00 -0.04 0.10 -0.07 0.01 -0.01 0.01 12 8 0.00 0.00 0.00 0.06 0.07 0.11 -0.01 -0.01 -0.01 13 8 0.00 -0.02 0.00 0.02 -0.26 0.03 0.00 0.02 0.00 14 6 0.01 -0.02 0.00 0.06 -0.03 -0.06 -0.04 0.02 -0.04 15 1 -0.02 0.07 0.03 -0.34 0.16 0.32 -0.11 -0.20 0.04 16 1 -0.05 -0.01 0.02 -0.21 0.12 0.21 0.17 0.12 0.08 17 6 -0.03 -0.10 0.01 0.06 -0.01 -0.07 -0.03 -0.06 -0.01 18 1 -0.45 0.32 -0.17 -0.40 0.03 0.38 -0.29 0.17 -0.07 19 1 0.66 0.02 0.05 -0.32 0.08 0.31 0.30 0.02 0.07 31 32 33 A A A Frequencies -- 1188.7237 1203.5315 1220.5419 Red. masses -- 1.3516 1.0955 15.3349 Frc consts -- 1.1253 0.9349 13.4597 IR Inten -- 2.9245 1.1880 156.1437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 -0.04 0.01 0.03 0.02 0.01 2 6 -0.02 0.05 -0.04 0.00 0.02 -0.01 0.05 0.01 0.04 3 1 0.29 0.06 0.19 -0.38 -0.15 -0.22 0.07 0.04 0.07 4 6 0.05 -0.05 0.05 -0.02 0.01 -0.02 -0.01 -0.01 0.00 5 6 -0.03 -0.09 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 0.01 0.04 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 7 6 -0.01 0.03 -0.02 0.03 -0.02 0.02 -0.01 0.00 -0.01 8 1 -0.38 -0.25 -0.19 -0.28 -0.12 -0.16 0.08 0.04 0.04 9 1 0.15 0.55 -0.07 0.14 0.47 -0.06 -0.09 -0.29 0.04 10 1 -0.21 0.23 -0.22 0.36 -0.37 0.36 -0.17 0.16 -0.15 11 16 0.00 0.00 0.00 0.00 0.01 0.01 0.14 0.32 0.26 12 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.30 -0.36 -0.51 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.02 14 6 0.01 -0.04 0.03 0.00 -0.01 0.00 0.01 -0.03 -0.03 15 1 0.05 0.11 -0.01 -0.01 0.01 0.01 -0.12 -0.01 0.10 16 1 -0.16 -0.13 -0.06 -0.03 -0.02 -0.01 -0.03 0.02 0.06 17 6 0.01 -0.05 0.01 0.00 0.02 -0.01 -0.01 0.00 -0.03 18 1 -0.10 0.06 -0.02 0.02 -0.02 0.02 0.06 0.00 -0.10 19 1 0.20 0.00 0.08 -0.11 0.00 -0.03 -0.11 0.02 0.05 34 35 36 A A A Frequencies -- 1291.5374 1317.3855 1372.6659 Red. masses -- 1.9041 2.3872 1.6613 Frc consts -- 1.8713 2.4410 1.8443 IR Inten -- 3.8874 29.0361 10.7576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.05 0.20 0.16 0.08 -0.07 0.07 -0.06 2 6 -0.11 0.10 -0.12 0.12 0.05 0.05 0.11 0.07 0.04 3 1 -0.37 -0.20 -0.19 -0.47 -0.27 -0.25 0.19 0.05 0.11 4 6 -0.02 -0.05 0.00 -0.01 -0.06 0.01 -0.07 -0.06 -0.03 5 6 0.05 -0.04 0.05 -0.04 0.00 -0.02 0.06 0.00 0.04 6 6 -0.01 -0.03 0.00 -0.01 0.03 -0.02 -0.02 0.06 -0.03 7 6 0.03 0.01 0.02 0.01 -0.07 0.02 0.01 0.03 0.00 8 1 0.55 0.17 0.33 -0.02 0.00 -0.03 -0.33 -0.16 -0.17 9 1 0.00 0.00 0.00 -0.05 -0.12 0.00 -0.15 -0.43 0.04 10 1 0.10 -0.07 0.09 -0.23 0.17 -0.20 0.22 -0.20 0.21 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 0.00 -0.02 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 14 6 0.03 -0.04 0.05 -0.05 -0.07 -0.02 -0.05 -0.04 -0.02 15 1 0.10 0.18 -0.04 -0.13 -0.20 0.05 -0.15 -0.35 0.07 16 1 -0.22 -0.16 -0.08 -0.09 -0.11 -0.05 -0.21 -0.17 -0.15 17 6 0.05 -0.06 0.04 -0.08 -0.03 -0.06 0.04 -0.02 0.02 18 1 -0.03 0.01 0.04 -0.44 0.27 -0.15 0.10 -0.12 0.14 19 1 0.31 0.02 0.16 -0.03 -0.02 -0.08 0.24 0.07 0.18 37 38 39 A A A Frequencies -- 1439.6211 1478.5131 1510.1140 Red. masses -- 3.8343 1.5537 1.9872 Frc consts -- 4.6820 2.0011 2.6700 IR Inten -- 15.1786 6.5910 14.4951 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.23 0.11 0.08 0.05 0.04 -0.07 0.03 -0.05 2 6 -0.04 0.27 -0.12 -0.09 -0.03 -0.06 -0.05 -0.08 -0.01 3 1 0.04 0.00 0.03 0.23 0.04 0.13 -0.46 -0.20 -0.24 4 6 0.12 0.05 0.07 -0.05 -0.07 -0.02 0.14 0.06 0.08 5 6 0.15 0.05 0.09 0.04 -0.04 0.04 0.13 0.06 0.07 6 6 -0.07 -0.07 -0.02 0.04 0.08 0.00 -0.05 0.05 -0.05 7 6 -0.11 0.03 -0.08 -0.04 0.04 -0.04 -0.04 -0.08 0.00 8 1 -0.05 -0.03 -0.03 -0.15 -0.13 -0.05 -0.44 -0.18 -0.23 9 1 -0.11 -0.22 -0.01 -0.07 -0.35 0.07 -0.15 -0.27 -0.01 10 1 -0.04 -0.06 -0.01 0.20 -0.23 0.21 -0.20 0.08 -0.16 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.01 -0.07 0.02 0.00 -0.02 0.01 -0.01 0.01 0.00 15 1 -0.07 -0.24 0.07 0.13 0.40 -0.11 0.06 0.19 -0.07 16 1 -0.44 -0.31 -0.24 0.24 0.14 0.19 0.19 0.12 0.12 17 6 -0.03 0.04 -0.03 0.02 -0.02 0.02 0.00 -0.01 0.01 18 1 -0.08 0.12 -0.13 -0.22 0.28 -0.20 0.07 -0.08 0.03 19 1 -0.40 -0.08 -0.23 -0.22 -0.13 -0.20 0.15 0.04 0.08 40 41 42 A A A Frequencies -- 1560.3608 1567.0773 1597.3294 Red. masses -- 1.6959 5.3535 2.2350 Frc consts -- 2.4328 7.7458 3.3598 IR Inten -- 27.0105 14.5517 1.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.07 -0.06 -0.17 0.02 0.05 0.03 0.02 2 6 0.04 -0.02 0.04 -0.05 0.12 -0.08 -0.13 -0.15 -0.03 3 1 -0.06 -0.03 -0.03 -0.04 0.19 -0.08 -0.02 -0.03 -0.01 4 6 0.01 0.00 0.00 -0.12 0.13 -0.12 0.03 0.00 0.02 5 6 0.01 0.03 0.00 -0.06 -0.17 0.02 -0.02 -0.03 0.00 6 6 -0.03 -0.05 -0.01 0.05 0.32 -0.07 0.05 0.08 0.01 7 6 0.02 0.00 0.02 0.21 -0.24 0.21 -0.05 -0.01 -0.03 8 1 -0.03 0.03 -0.02 0.03 -0.15 0.07 -0.03 -0.05 0.00 9 1 0.01 0.13 -0.03 -0.12 -0.34 0.03 0.00 -0.15 0.05 10 1 -0.03 0.06 -0.03 -0.32 0.33 -0.31 0.04 -0.11 0.06 11 16 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 14 6 0.00 0.02 0.00 0.03 -0.01 0.02 0.14 0.18 0.03 15 1 -0.05 -0.23 0.04 0.01 0.04 0.03 -0.03 -0.61 0.23 16 1 -0.09 -0.04 -0.07 -0.10 -0.06 -0.05 -0.48 -0.17 -0.38 17 6 0.13 -0.04 0.11 0.07 0.03 0.02 -0.03 -0.01 -0.01 18 1 -0.21 0.51 -0.36 0.03 0.07 0.00 -0.05 0.03 -0.05 19 1 -0.42 -0.30 -0.37 -0.23 -0.08 -0.11 0.03 0.01 -0.01 43 44 45 A A A Frequencies -- 1683.3824 3168.1295 3188.5258 Red. masses -- 5.2738 1.0570 1.0854 Frc consts -- 8.8052 6.2510 6.5017 IR Inten -- 25.7614 1.8737 0.4356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.14 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 -0.20 -0.11 -0.01 0.06 -0.03 -0.08 0.38 -0.16 4 6 0.24 0.03 0.15 0.00 0.00 0.00 0.01 -0.03 0.01 5 6 -0.24 -0.18 -0.10 0.00 0.00 0.00 0.01 -0.04 0.02 6 6 0.18 0.20 0.05 0.00 0.00 0.00 -0.03 0.01 -0.02 7 6 -0.21 0.03 -0.15 0.00 0.00 0.00 0.03 0.04 0.01 8 1 0.34 0.03 0.21 0.00 0.00 0.00 -0.09 0.48 -0.22 9 1 0.06 -0.35 0.15 0.00 0.00 0.00 0.37 -0.06 0.27 10 1 0.10 -0.33 0.16 -0.01 -0.02 0.00 -0.35 -0.42 -0.10 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 -0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.03 0.09 -0.04 -0.01 0.00 -0.02 -0.02 0.00 -0.03 16 1 0.11 0.02 0.08 0.00 -0.02 0.01 0.01 -0.06 0.04 17 6 0.04 0.00 0.03 -0.04 0.02 -0.05 0.00 0.00 0.00 18 1 0.03 0.04 -0.03 0.32 0.47 0.29 -0.02 -0.03 -0.02 19 1 -0.06 -0.05 -0.04 0.10 -0.71 0.27 0.00 0.03 -0.01 46 47 48 A A A Frequencies -- 3193.8254 3202.7559 3206.1743 Red. masses -- 1.0873 1.0644 1.0937 Frc consts -- 6.5348 6.4330 6.6238 IR Inten -- 1.4836 2.0094 24.3004 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 0.09 -0.48 0.20 0.03 -0.14 0.06 -0.12 0.59 -0.25 4 6 -0.01 0.04 -0.02 0.00 0.01 0.00 0.01 -0.05 0.02 5 6 0.01 -0.05 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 6 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.02 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 8 1 -0.11 0.60 -0.27 -0.02 0.08 -0.04 -0.06 0.33 -0.15 9 1 0.16 -0.03 0.12 0.15 -0.02 0.11 -0.33 0.05 -0.24 10 1 0.28 0.34 0.08 -0.01 -0.01 0.00 0.31 0.37 0.09 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 0.01 0.00 -0.02 -0.06 0.01 0.00 -0.01 0.00 15 1 -0.06 0.00 -0.06 0.31 0.00 0.33 0.06 0.00 0.06 16 1 0.02 -0.13 0.09 -0.10 0.70 -0.46 -0.02 0.12 -0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.02 19 1 0.00 -0.02 0.01 0.01 -0.03 0.01 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 3216.6448 3249.6466 3306.4208 Red. masses -- 1.0975 1.1153 1.1122 Frc consts -- 6.6902 6.9390 7.1639 IR Inten -- 19.8391 2.9567 1.7522 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 -0.06 0.26 -0.11 0.00 -0.02 0.01 0.00 0.00 0.00 4 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.01 -0.04 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 0.05 -0.31 0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.59 -0.09 0.42 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.38 0.09 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 -0.06 0.03 -0.07 15 1 -0.02 0.00 -0.02 0.01 0.00 0.01 0.61 0.02 0.64 16 1 0.01 -0.05 0.03 0.00 -0.02 0.01 0.04 -0.38 0.24 17 6 0.00 0.00 0.00 0.03 0.09 0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.40 -0.55 -0.36 0.01 0.02 0.01 19 1 0.00 0.01 0.00 0.09 -0.58 0.23 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 1092.503152300.273942641.65708 X 0.99952 0.01397 0.02750 Y -0.01273 0.99891 -0.04499 Z -0.02810 0.04462 0.99861 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07928 0.03765 0.03279 Rotational constants (GHZ): 1.65193 0.78458 0.68319 1 imaginary frequencies ignored. Zero-point vibrational energy 373675.2 (Joules/Mol) 89.31051 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.01 114.47 185.49 301.68 333.08 (Kelvin) 422.60 538.18 557.78 611.74 687.75 693.73 728.14 757.69 858.44 1010.79 1097.52 1099.79 1113.65 1203.06 1256.13 1268.90 1324.33 1379.76 1398.53 1421.69 1439.82 1445.17 1470.46 1525.60 1710.31 1731.61 1756.09 1858.23 1895.42 1974.96 2071.29 2127.25 2172.71 2245.01 2254.67 2298.20 2422.01 4558.23 4587.57 4595.20 4608.05 4612.96 4628.03 4675.51 4757.20 Zero-point correction= 0.142325 (Hartree/Particle) Thermal correction to Energy= 0.151885 Thermal correction to Enthalpy= 0.152829 Thermal correction to Gibbs Free Energy= 0.106948 Sum of electronic and zero-point Energies= -858.056422 Sum of electronic and thermal Energies= -858.046862 Sum of electronic and thermal Enthalpies= -858.045918 Sum of electronic and thermal Free Energies= -858.091799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.309 36.802 96.564 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.274 Vibrational 93.532 30.840 25.025 Vibration 1 0.598 1.969 4.187 Vibration 2 0.600 1.963 3.902 Vibration 3 0.611 1.924 2.962 Vibration 4 0.642 1.826 2.046 Vibration 5 0.653 1.793 1.867 Vibration 6 0.689 1.685 1.452 Vibration 7 0.745 1.525 1.063 Vibration 8 0.756 1.497 1.009 Vibration 9 0.787 1.415 0.875 Vibration 10 0.835 1.299 0.715 Vibration 11 0.838 1.290 0.704 Vibration 12 0.861 1.237 0.643 Vibration 13 0.882 1.191 0.595 Vibration 14 0.954 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.641589D-49 -49.192743 -113.270477 Total V=0 0.187171D+17 16.272240 37.468216 Vib (Bot) 0.812563D-63 -63.090143 -145.270422 Vib (Bot) 1 0.299737D+01 0.476741 1.097736 Vib (Bot) 2 0.258862D+01 0.413069 0.951126 Vib (Bot) 3 0.158175D+01 0.199137 0.458529 Vib (Bot) 4 0.947355D+00 -0.023487 -0.054081 Vib (Bot) 5 0.850234D+00 -0.070462 -0.162244 Vib (Bot) 6 0.649740D+00 -0.187260 -0.431183 Vib (Bot) 7 0.485366D+00 -0.313931 -0.722852 Vib (Bot) 8 0.463867D+00 -0.333607 -0.768158 Vib (Bot) 9 0.411332D+00 -0.385808 -0.888356 Vib (Bot) 10 0.350478D+00 -0.455340 -1.048459 Vib (Bot) 11 0.346221D+00 -0.460646 -1.060678 Vib (Bot) 12 0.322996D+00 -0.490803 -1.130116 Vib (Bot) 13 0.304642D+00 -0.516210 -1.188618 Vib (Bot) 14 0.251126D+00 -0.600109 -1.381802 Vib (V=0) 0.237050D+03 2.374840 5.468270 Vib (V=0) 1 0.353879D+01 0.548855 1.263785 Vib (V=0) 2 0.313647D+01 0.496441 1.143098 Vib (V=0) 3 0.215889D+01 0.334231 0.769595 Vib (V=0) 4 0.157121D+01 0.196233 0.451843 Vib (V=0) 5 0.148636D+01 0.172123 0.396327 Vib (V=0) 6 0.131985D+01 0.120526 0.277522 Vib (V=0) 7 0.119684D+01 0.078035 0.179681 Vib (V=0) 8 0.118204D+01 0.072630 0.167238 Vib (V=0) 9 0.114745D+01 0.059734 0.137544 Vib (V=0) 10 0.111060D+01 0.045558 0.104902 Vib (V=0) 11 0.110817D+01 0.044606 0.102709 Vib (V=0) 12 0.109525D+01 0.039515 0.090986 Vib (V=0) 13 0.108550D+01 0.035629 0.082038 Vib (V=0) 14 0.105952D+01 0.025110 0.057817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.922329D+06 5.964886 13.734657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003506 -0.000003417 -0.000030818 2 6 -0.000020408 0.000012923 0.000029622 3 1 0.000001196 -0.000000128 -0.000001557 4 6 0.000011375 0.000003390 0.000003284 5 6 0.000006068 0.000002054 0.000006190 6 6 0.000000952 -0.000008776 -0.000003905 7 6 -0.000009084 0.000008404 -0.000003562 8 1 -0.000003402 0.000001972 0.000003812 9 1 0.000000076 -0.000000106 -0.000000253 10 1 0.000000463 0.000000111 -0.000001971 11 16 0.000009255 -0.000061578 0.000036472 12 8 -0.000013844 -0.000010144 -0.000026220 13 8 0.000014596 0.000075222 -0.000006313 14 6 0.000020848 0.000000807 -0.000037673 15 1 -0.000004307 0.000001098 -0.000007339 16 1 -0.000018684 0.000003076 0.000010017 17 6 0.000009767 -0.000026662 0.000033581 18 1 0.000008833 0.000002486 -0.000013555 19 1 -0.000010194 -0.000000731 0.000010187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075222 RMS 0.000018666 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 0.000070698 RMS 0.000013771 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 --- -0.01479 0.00830 0.00999 0.01296 0.01408 Eigenvalues --- 0.01603 0.01853 0.02039 0.02110 0.02273 Eigenvalues --- 0.02385 0.02607 0.02800 0.02818 0.03598 Eigenvalues --- 0.05321 0.08589 0.10079 0.11051 0.11351 Eigenvalues --- 0.11625 0.11921 0.12550 0.12749 0.14032 Eigenvalues --- 0.17298 0.18770 0.19106 0.20024 0.23484 Eigenvalues --- 0.23762 0.32421 0.34127 0.35419 0.36108 Eigenvalues --- 0.36125 0.36257 0.36377 0.36575 0.36606 Eigenvalues --- 0.36785 0.38303 0.39297 0.44574 0.47350 Eigenvalues --- 0.51242 0.51437 0.52825 0.55628 0.60832 Eigenvalues --- 0.90903 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.67676 0.35499 -0.31409 -0.28054 0.24314 R16 D12 D3 R3 R14 1 -0.19875 -0.12688 -0.11733 0.10829 0.10010 Angle between quadratic step and forces= 69.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039117 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75722 0.00003 0.00000 -0.00006 -0.00006 2.75716 R2 2.70364 0.00000 0.00000 -0.00008 -0.00008 2.70356 R3 2.65066 0.00003 0.00000 0.00015 0.00015 2.65081 R4 2.72247 0.00000 0.00000 -0.00004 -0.00004 2.72243 R5 2.60608 0.00001 0.00000 0.00009 0.00009 2.60617 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.58733 0.00001 0.00000 0.00005 0.00005 2.58739 R8 2.57749 0.00000 0.00000 0.00003 0.00003 2.57753 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.69859 -0.00001 0.00000 -0.00007 -0.00007 2.69852 R11 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R12 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R13 2.79711 0.00003 0.00000 0.00007 0.00007 2.79718 R14 2.85538 0.00007 0.00000 0.00026 0.00026 2.85564 R15 4.42850 0.00001 0.00000 -0.00043 -0.00043 4.42807 R16 4.30274 -0.00001 0.00000 -0.00115 -0.00115 4.30159 R17 2.03992 -0.00001 0.00000 -0.00003 -0.00003 2.03989 R18 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R19 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R20 2.05403 0.00000 0.00000 0.00001 0.00001 2.05403 A1 2.05132 -0.00001 0.00000 0.00001 0.00001 2.05133 A2 2.12040 0.00004 0.00000 0.00006 0.00006 2.12046 A3 2.09425 -0.00003 0.00000 -0.00006 -0.00006 2.09419 A4 2.07114 -0.00001 0.00000 0.00000 0.00000 2.07114 A5 2.11649 0.00004 0.00000 0.00006 0.00006 2.11655 A6 2.09114 -0.00003 0.00000 -0.00008 -0.00008 2.09106 A7 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 A8 2.12132 0.00001 0.00000 0.00001 0.00001 2.12133 A9 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A10 2.11826 0.00001 0.00000 0.00002 0.00002 2.11828 A11 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 A12 2.10625 0.00000 0.00000 -0.00003 -0.00003 2.10622 A13 2.09139 0.00000 0.00000 -0.00002 -0.00002 2.09137 A14 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A15 2.08769 0.00000 0.00000 0.00002 0.00002 2.08771 A16 2.11174 0.00000 0.00000 -0.00001 -0.00001 2.11173 A17 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A18 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 A19 2.03136 -0.00002 0.00000 -0.00009 -0.00009 2.03127 A20 2.02375 -0.00002 0.00000 -0.00017 -0.00017 2.02358 A21 2.00840 -0.00001 0.00000 0.00011 0.00011 2.00851 A22 1.74830 0.00002 0.00000 0.00035 0.00035 1.74865 A23 2.15286 0.00001 0.00000 0.00004 0.00004 2.15290 A24 2.09609 -0.00001 0.00000 -0.00015 -0.00015 2.09594 A25 1.82845 0.00001 0.00000 0.00063 0.00063 1.82909 A26 2.02168 0.00000 0.00000 0.00001 0.00001 2.02169 A27 2.11305 0.00001 0.00000 -0.00008 -0.00008 2.11297 A28 2.05956 -0.00001 0.00000 -0.00009 -0.00009 2.05947 A29 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 D1 0.00372 0.00000 0.00000 0.00033 0.00033 0.00406 D2 -3.03679 0.00000 0.00000 0.00065 0.00065 -3.03614 D3 2.94690 0.00000 0.00000 0.00037 0.00037 2.94727 D4 -0.09361 0.00001 0.00000 0.00069 0.00069 -0.09293 D5 3.11226 0.00000 0.00000 -0.00021 -0.00021 3.11205 D6 -0.03760 0.00000 0.00000 -0.00015 -0.00015 -0.03775 D7 0.16598 -0.00001 0.00000 -0.00026 -0.00026 0.16572 D8 -2.98388 -0.00001 0.00000 -0.00020 -0.00020 -2.98408 D9 0.54044 -0.00002 0.00000 -0.00013 -0.00013 0.54031 D10 -3.11134 -0.00002 0.00000 -0.00048 -0.00048 -3.11182 D11 -2.80436 -0.00001 0.00000 -0.00008 -0.00008 -2.80445 D12 -0.17295 -0.00001 0.00000 -0.00044 -0.00044 -0.17339 D13 0.03573 0.00000 0.00000 -0.00030 -0.00030 0.03543 D14 -3.12583 0.00000 0.00000 -0.00024 -0.00024 -3.12608 D15 3.07775 0.00000 0.00000 -0.00060 -0.00060 3.07715 D16 -0.08381 0.00000 0.00000 -0.00055 -0.00055 -0.08436 D17 0.97352 -0.00001 0.00000 -0.00080 -0.00080 0.97272 D18 -0.35906 -0.00001 0.00000 -0.00057 -0.00057 -0.35963 D19 2.95933 0.00001 0.00000 0.00017 0.00017 2.95950 D20 -2.06586 0.00000 0.00000 -0.00048 -0.00048 -2.06634 D21 2.88475 0.00000 0.00000 -0.00025 -0.00025 2.88450 D22 -0.08005 0.00002 0.00000 0.00049 0.00049 -0.07956 D23 0.03334 0.00000 0.00000 -0.00008 -0.00008 0.03326 D24 -3.12124 0.00000 0.00000 -0.00010 -0.00010 -3.12134 D25 -3.11669 0.00000 0.00000 -0.00002 -0.00002 -3.11671 D26 0.01192 0.00000 0.00000 -0.00004 -0.00004 0.01188 D27 -0.04162 0.00000 0.00000 0.00007 0.00007 -0.04156 D28 3.11694 0.00000 0.00000 0.00008 0.00008 3.11702 D29 3.12048 0.00000 0.00000 0.00001 0.00001 3.12050 D30 -0.00414 0.00000 0.00000 0.00002 0.00002 -0.00412 D31 0.00713 0.00000 0.00000 0.00013 0.00013 0.00726 D32 -3.12154 0.00000 0.00000 0.00014 0.00014 -3.12140 D33 3.13192 0.00000 0.00000 0.00012 0.00012 3.13203 D34 0.00324 0.00000 0.00000 0.00013 0.00013 0.00338 D35 1.50693 0.00000 0.00000 -0.00038 -0.00038 1.50655 D36 2.02941 0.00000 0.00000 -0.00030 -0.00030 2.02911 D37 -0.47484 0.00001 0.00000 0.00065 0.00065 -0.47419 D38 -2.65718 0.00001 0.00000 0.00040 0.00040 -2.65678 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-6.071321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4307 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4027 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4407 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3791 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3692 -DE/DX = 0.0 ! ! R8 R(5,6) 1.364 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0867 -DE/DX = 0.0 ! ! R10 R(6,7) 1.428 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4802 -DE/DX = 0.0 ! ! R14 R(11,13) 1.511 -DE/DX = 0.0001 ! ! R15 R(13,14) 2.3435 -DE/DX = 0.0 ! ! R16 R(13,15) 2.2769 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0857 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0848 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5321 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.4901 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.9914 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.6676 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.2661 -DE/DX = 0.0 ! ! A6 A(5,2,14) 119.8132 -DE/DX = 0.0 ! ! A7 A(1,4,3) 118.2035 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.5427 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.2521 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.3673 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9434 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.6793 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.828 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.549 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.6159 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.9939 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.7765 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.2255 -DE/DX = 0.0 ! ! A19 A(12,11,13) 116.3886 -DE/DX = 0.0 ! ! A20 A(11,13,14) 115.9525 -DE/DX = 0.0 ! ! A21 A(11,13,15) 115.0729 -DE/DX = 0.0 ! ! A22 A(2,14,13) 100.17 -DE/DX = 0.0 ! ! A23 A(2,14,15) 123.3499 -DE/DX = 0.0 ! ! A24 A(2,14,16) 120.0971 -DE/DX = 0.0 ! ! A25 A(13,14,16) 104.7627 -DE/DX = 0.0 ! ! A26 A(15,14,16) 115.8338 -DE/DX = 0.0 ! ! A27 A(1,17,18) 121.0687 -DE/DX = 0.0 ! ! A28 A(1,17,19) 118.0039 -DE/DX = 0.0 ! ! A29 A(18,17,19) 114.686 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.2134 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -173.9954 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 168.8451 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -5.3637 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 178.3193 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -2.1545 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 9.5098 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -170.964 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 30.9649 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -178.2664 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -160.6782 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -9.9095 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 2.0472 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.097 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 176.3423 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -4.8018 -DE/DX = 0.0 ! ! D17 D(1,2,14,13) 55.7785 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -20.5723 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 169.557 -DE/DX = 0.0 ! ! D20 D(5,2,14,13) -118.3649 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 165.2842 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -4.5865 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 1.9103 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -178.8338 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -178.573 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.6828 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -2.3847 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 178.5874 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 178.7905 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.2373 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.4087 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -178.8512 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.4457 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) 0.1858 -DE/DX = 0.0 ! ! D35 D(12,11,13,14) 86.3405 -DE/DX = 0.0 ! ! D36 D(12,11,13,15) 116.2767 -DE/DX = 0.0 ! ! D37 D(11,13,14,2) -27.2063 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 08:54:53 2016.