Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9248. 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-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55344 -0.37358 -0.19111 C -1.05757 0.91185 0.37104 C 0.15649 0.8139 1.20429 C 0.54436 -0.38715 1.75582 C 0.11159 -1.61109 1.17657 C -0.68312 -1.55656 0.04857 C -2.71258 -0.50263 -0.85114 C -1.66283 2.09005 0.15577 H 1.27771 -0.41805 2.56426 H 0.52381 -2.54978 1.53272 H -0.88432 -2.44884 -0.5474 H -3.06254 -1.43899 -1.26188 H -1.31319 3.02241 0.57199 H 0.56665 1.75192 1.58072 H -3.39566 0.31695 -1.02481 H -2.5552 2.20423 -0.44044 S 1.40827 0.3635 -0.79326 O 0.67073 -0.8401 -1.16502 O 2.7609 0.5195 -0.37272 Add virtual bond connecting atoms O18 and C6 Dist= 3.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4881 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3401 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4757 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.342 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3774 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0908 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4216 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3809 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,18) 1.9542 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.081 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0792 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4597 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.5304 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8822 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.5747 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.4746 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.198 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3258 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0404 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 116.5586 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.3836 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1236 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.6818 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 118.8012 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.2974 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.6908 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.3851 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9702 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.0029 calculate D2E/DX2 analytically ! ! A18 A(1,6,18) 90.785 calculate D2E/DX2 analytically ! ! A19 A(5,6,11) 121.3128 calculate D2E/DX2 analytically ! ! A20 A(5,6,18) 97.0688 calculate D2E/DX2 analytically ! ! A21 A(11,6,18) 95.0669 calculate D2E/DX2 analytically ! ! A22 A(1,7,12) 123.4157 calculate D2E/DX2 analytically ! ! A23 A(1,7,15) 123.5525 calculate D2E/DX2 analytically ! ! A24 A(12,7,15) 113.0314 calculate D2E/DX2 analytically ! ! A25 A(2,8,13) 123.4009 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 123.6706 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 112.9246 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.1649 calculate D2E/DX2 analytically ! ! A29 A(6,18,17) 119.6144 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -5.9483 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 174.5135 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 172.7578 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -6.7804 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 29.3207 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -165.396 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -69.3045 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -149.4316 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,11) 15.8517 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,18) 111.9431 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,12) 179.597 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -0.6345 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,12) -1.7591 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 178.0094 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -19.3225 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) 176.7761 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 160.2251 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) -3.6762 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) 179.2018 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -0.0336 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,13) -0.3102 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,16) -179.5456 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 23.0042 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -164.281 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) -173.7053 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,9) -0.9905 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.8821 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) 171.9353 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -171.9688 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,10) -0.9156 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -27.3361 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 168.027 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,18) 67.6804 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,1) 161.7694 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,11) -2.8675 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,18) -103.214 calculate D2E/DX2 analytically ! ! D37 D(1,6,18,17) 67.994 calculate D2E/DX2 analytically ! ! D38 D(5,6,18,17) -52.3455 calculate D2E/DX2 analytically ! ! D39 D(11,6,18,17) -174.8075 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,6) 107.1322 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553435 -0.373578 -0.191110 2 6 0 -1.057565 0.911854 0.371038 3 6 0 0.156486 0.813895 1.204290 4 6 0 0.544358 -0.387145 1.755821 5 6 0 0.111585 -1.611086 1.176566 6 6 0 -0.683116 -1.556556 0.048573 7 6 0 -2.712583 -0.502628 -0.851141 8 6 0 -1.662827 2.090054 0.155770 9 1 0 1.277712 -0.418051 2.564260 10 1 0 0.523808 -2.549784 1.532718 11 1 0 -0.884320 -2.448842 -0.547395 12 1 0 -3.062540 -1.438991 -1.261875 13 1 0 -1.313189 3.022410 0.571993 14 1 0 0.566651 1.751923 1.580720 15 1 0 -3.395656 0.316950 -1.024814 16 1 0 -2.555203 2.204227 -0.440442 17 16 0 1.408267 0.363504 -0.793256 18 8 0 0.670728 -0.840095 -1.165022 19 8 0 2.760902 0.519498 -0.372715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.506205 1.475745 0.000000 4 C 2.862073 2.484186 1.377363 0.000000 5 C 2.484805 2.894998 2.425555 1.421570 0.000000 6 C 1.488066 2.517388 2.767607 2.406015 1.380902 7 C 1.340119 2.496711 3.766907 4.173398 3.649137 8 C 2.490336 1.341953 2.457209 3.683523 4.229539 9 H 3.950878 3.468773 2.150432 1.091942 2.169995 10 H 3.467332 3.979093 3.399577 2.174214 1.085323 11 H 2.209383 3.488239 3.846704 3.405366 2.160024 12 H 2.135191 3.494682 4.638922 4.818981 4.006330 13 H 3.488951 2.135456 2.727138 4.059186 4.885159 14 H 3.485958 2.192515 1.090794 2.146339 3.417639 15 H 2.136743 2.787290 4.222981 4.873540 4.567728 16 H 2.776830 2.138141 3.462864 4.598484 4.927787 17 S 3.110876 2.781474 2.400000 2.794209 3.075807 18 O 2.472457 2.901000 2.934922 2.958455 2.527865 19 O 4.409543 3.909962 3.058856 3.204018 3.736113 6 7 8 9 10 6 C 0.000000 7 C 2.457435 0.000000 8 C 3.777445 2.972853 0.000000 9 H 3.386698 5.253054 4.553920 0.000000 10 H 2.155424 4.510860 5.310881 2.485304 0.000000 11 H 1.091712 2.687481 4.658550 4.298941 2.513938 12 H 2.718962 1.080716 4.052539 5.875323 4.680332 13 H 4.651655 4.050865 1.079248 4.745384 5.945326 14 H 3.854274 4.663724 2.667468 2.486312 4.302188 15 H 3.466995 1.080953 2.745974 5.938186 5.488290 16 H 4.229342 2.742354 1.079277 5.531348 5.997857 17 S 2.961282 4.211287 3.648732 3.449752 3.831406 18 O 1.954232 3.414557 3.971869 3.801854 3.197252 19 O 4.043358 5.588620 4.723909 3.421209 4.249207 11 12 13 14 15 11 H 0.000000 12 H 2.504980 0.000000 13 H 5.601032 5.131023 0.000000 14 H 4.927537 5.606541 2.483036 0.000000 15 H 3.766211 1.802912 3.769081 4.954577 0.000000 16 H 4.945133 3.768976 1.799179 3.746418 2.147013 17 S 3.636715 4.843212 4.042278 2.876071 4.809726 18 O 2.321143 3.782241 4.676761 3.777365 4.230117 19 O 4.704168 6.207960 4.873937 3.185831 6.194309 16 17 18 19 16 H 0.000000 17 S 4.384271 0.000000 18 O 4.494390 1.459734 0.000000 19 O 5.577084 1.425065 2.616309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553435 -0.373578 -0.191110 2 6 0 -1.057565 0.911854 0.371038 3 6 0 0.156486 0.813895 1.204290 4 6 0 0.544358 -0.387145 1.755821 5 6 0 0.111585 -1.611086 1.176566 6 6 0 -0.683116 -1.556556 0.048573 7 6 0 -2.712583 -0.502628 -0.851141 8 6 0 -1.662827 2.090054 0.155770 9 1 0 1.277712 -0.418051 2.564260 10 1 0 0.523808 -2.549784 1.532718 11 1 0 -0.884320 -2.448842 -0.547395 12 1 0 -3.062540 -1.438991 -1.261875 13 1 0 -1.313189 3.022410 0.571993 14 1 0 0.566651 1.751923 1.580720 15 1 0 -3.395656 0.316950 -1.024814 16 1 0 -2.555203 2.204227 -0.440442 17 16 0 1.408267 0.363504 -0.793256 18 8 0 0.670728 -0.840095 -1.165022 19 8 0 2.760902 0.519498 -0.372715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5341936 0.9373390 0.8599517 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.935566584319 -0.705959813865 -0.361145883368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.998508020057 1.723154602833 0.701159882781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.295715876212 1.538038857541 2.275777962460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.028687668461 -0.731597837241 3.318020506257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.210865157199 -3.044511107579 2.223387195152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.290902087499 -2.941464300287 0.091789345340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -5.126038858502 -0.949828911124 -1.608423712583 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -3.142287377520 3.949629964028 0.294362317607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 2.414525885313 -0.790001751184 4.845748811401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.989853684133 -4.818393270471 2.896416936832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -1.671122590674 -4.627640462047 -1.034426958623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -5.787361795410 -2.719298523919 -2.384598486047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.481567263456 5.711527444226 1.080909797815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.070815444216 3.310654861221 2.987127570663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -6.416859714713 0.598949088884 -1.936618119259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.828633619151 4.165385712136 -0.832315079533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.661239121175 0.686923149824 -1.499036915381 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.267492336354 -1.587549295693 -2.201572840899 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.217348837031 0.981709017960 -0.704329597731 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2300768928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.631137539460E-02 A.U. after 21 cycles NFock= 20 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.08D-04 Max=4.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.50D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.67D-05 Max=4.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.16D-06 Max=9.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.45D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.21D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.70D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=4.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17438 -1.11042 -1.07681 -1.01685 -0.99368 Alpha occ. eigenvalues -- -0.90217 -0.84739 -0.77347 -0.74829 -0.71938 Alpha occ. eigenvalues -- -0.63443 -0.61032 -0.60202 -0.58419 -0.54865 Alpha occ. eigenvalues -- -0.54375 -0.52719 -0.52308 -0.51343 -0.49276 Alpha occ. eigenvalues -- -0.47607 -0.45577 -0.44446 -0.43666 -0.42825 Alpha occ. eigenvalues -- -0.40414 -0.37534 -0.35083 -0.31415 Alpha virt. eigenvalues -- -0.03092 -0.01681 0.01372 0.02676 0.04726 Alpha virt. eigenvalues -- 0.08154 0.09900 0.13339 0.13621 0.15000 Alpha virt. eigenvalues -- 0.16485 0.17419 0.18770 0.19503 0.20452 Alpha virt. eigenvalues -- 0.20973 0.21110 0.21310 0.21768 0.22126 Alpha virt. eigenvalues -- 0.22310 0.22821 0.23474 0.27454 0.28468 Alpha virt. eigenvalues -- 0.28970 0.29612 0.32677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17438 -1.11042 -1.07681 -1.01685 -0.99368 1 1 C 1S 0.06263 -0.30827 -0.23811 -0.31598 0.29162 2 1PX 0.03159 -0.05881 -0.00538 0.13658 -0.06849 3 1PY 0.00421 -0.00375 -0.01213 -0.09245 -0.19052 4 1PZ 0.01227 -0.03182 -0.02774 0.06940 -0.07449 5 2 C 1S 0.07857 -0.29228 -0.24259 -0.29434 -0.33083 6 1PX 0.03049 -0.02388 0.00020 0.13850 -0.05903 7 1PY -0.02229 0.06313 0.02751 -0.06667 -0.17856 8 1PZ 0.00280 -0.00037 -0.01059 0.09164 -0.06936 9 3 C 1S 0.11658 -0.25087 -0.21274 0.14520 -0.35112 10 1PX 0.01367 0.05223 0.03513 0.09513 0.05147 11 1PY -0.03913 0.08202 0.05005 -0.13838 -0.03154 12 1PZ -0.03082 0.02868 0.00657 0.08447 0.01680 13 4 C 1S 0.10745 -0.24958 -0.20367 0.38682 -0.13861 14 1PX -0.00827 0.06090 0.04297 -0.02371 0.00452 15 1PY 0.01237 -0.00304 -0.01396 -0.03860 -0.13274 16 1PZ -0.04765 0.08042 0.04842 -0.05471 0.00457 17 5 C 1S 0.08367 -0.25571 -0.17925 0.35063 0.16562 18 1PX 0.00211 0.03420 0.02700 0.02349 -0.07564 19 1PY 0.04035 -0.08750 -0.05972 0.08650 -0.04839 20 1PZ -0.02022 0.05543 0.01594 0.00753 -0.10081 21 6 C 1S 0.07324 -0.29174 -0.18091 0.11261 0.37329 22 1PX 0.02478 -0.01802 0.02624 0.12359 -0.04912 23 1PY 0.03395 -0.08694 -0.03994 -0.04200 0.01133 24 1PZ 0.01389 -0.04101 -0.05364 0.11754 -0.00423 25 7 C 1S 0.01376 -0.13668 -0.13418 -0.34549 0.30666 26 1PX 0.01232 -0.07193 -0.05603 -0.08708 0.09050 27 1PY 0.00173 -0.00855 -0.01017 -0.04352 -0.04514 28 1PZ 0.00604 -0.04068 -0.03762 -0.05355 0.04083 29 8 C 1S 0.02165 -0.12562 -0.13083 -0.31841 -0.33305 30 1PX 0.01144 -0.03319 -0.02712 -0.02039 -0.08246 31 1PY -0.01504 0.07061 0.06234 0.10481 0.07190 32 1PZ 0.00268 -0.00925 -0.01163 0.00544 -0.04333 33 9 H 1S 0.03166 -0.06894 -0.06396 0.14814 -0.05813 34 10 H 1S 0.02175 -0.07096 -0.05233 0.12971 0.06639 35 11 H 1S 0.01721 -0.09139 -0.05657 0.02327 0.17256 36 12 H 1S 0.00388 -0.04543 -0.04496 -0.11878 0.14046 37 13 H 1S 0.00770 -0.03991 -0.04437 -0.10677 -0.14695 38 14 H 1S 0.03772 -0.07044 -0.07371 0.03765 -0.16318 39 15 H 1S 0.00414 -0.04669 -0.04983 -0.15107 0.09006 40 16 H 1S 0.00565 -0.04424 -0.04802 -0.14218 -0.10272 41 17 S 1S 0.61594 0.07082 0.09418 -0.03755 -0.02000 42 1PX 0.13331 0.29099 -0.24297 -0.00206 0.04615 43 1PY -0.16482 0.11870 -0.23092 0.01169 -0.01563 44 1PZ 0.05208 0.04353 -0.14304 0.04121 -0.02015 45 1D 0 -0.04805 -0.00912 -0.01201 0.00697 -0.00560 46 1D+1 0.04514 0.02343 -0.00092 -0.00654 0.00525 47 1D-1 0.02435 -0.00345 0.02217 -0.00600 -0.00408 48 1D+2 0.03678 0.04669 -0.05282 -0.00142 0.00677 49 1D-2 0.05741 -0.00971 0.03830 -0.00642 0.00278 50 18 O 1S 0.39243 -0.30108 0.56977 -0.06125 0.02944 51 1PX 0.12771 0.02028 0.10670 -0.01684 -0.03939 52 1PY 0.17135 -0.06230 0.16064 -0.03304 -0.03340 53 1PZ 0.08258 -0.06249 0.02197 0.02512 0.02383 54 19 O 1S 0.47054 0.42944 -0.35590 -0.02414 0.06800 55 1PX -0.25070 -0.14027 0.09124 0.00826 -0.00703 56 1PY -0.05725 -0.00770 -0.01617 0.00187 -0.00623 57 1PZ -0.07392 -0.05308 0.01567 0.01369 -0.01169 6 7 8 9 10 O O O O O Eigenvalues -- -0.90217 -0.84739 -0.77347 -0.74829 -0.71938 1 1 C 1S 0.11908 -0.15652 -0.22733 -0.10192 0.19130 2 1PX -0.18855 -0.21517 -0.06765 -0.05010 0.09101 3 1PY 0.01369 0.05000 -0.27293 -0.02756 -0.16575 4 1PZ -0.10192 -0.09761 -0.11210 -0.01724 -0.00731 5 2 C 1S -0.13703 -0.13971 -0.21894 -0.02403 -0.20495 6 1PX 0.08044 -0.18312 0.11974 0.08965 -0.14637 7 1PY -0.14598 0.19074 0.24971 0.05492 -0.01324 8 1PZ 0.04140 -0.07364 0.12689 0.02837 -0.11596 9 3 C 1S 0.27398 -0.24352 0.27656 0.05128 -0.13393 10 1PX 0.11114 0.08657 0.11088 0.00887 0.18889 11 1PY -0.10119 -0.06490 0.14136 0.08341 -0.14745 12 1PZ 0.10702 0.09060 0.10941 -0.10094 0.13324 13 4 C 1S 0.29095 0.27528 -0.05321 -0.14735 0.20527 14 1PX 0.03410 0.06127 0.02336 -0.01985 0.10504 15 1PY 0.18456 -0.22525 0.22880 -0.01853 0.09377 16 1PZ 0.02737 0.06309 0.00949 -0.07358 0.09045 17 5 C 1S -0.26022 0.31491 -0.10999 0.10506 -0.23845 18 1PX 0.09780 0.13510 -0.08786 -0.04094 -0.01234 19 1PY 0.11786 0.01607 -0.09418 -0.08957 0.15062 20 1PZ 0.15354 0.15784 -0.15162 -0.05423 0.01549 21 6 C 1S -0.33280 -0.18691 0.25633 0.03141 0.12941 22 1PX -0.10352 0.10011 -0.01032 0.01815 -0.18941 23 1PY 0.07720 -0.08911 -0.17630 -0.08429 0.11691 24 1PZ -0.09166 0.09668 -0.10576 0.11149 -0.14768 25 7 C 1S 0.36840 0.26300 0.16921 0.11085 -0.22530 26 1PX 0.02078 -0.08381 -0.10374 -0.07841 0.19892 27 1PY 0.00119 0.03973 -0.12276 -0.02310 -0.03820 28 1PZ 0.01196 -0.03441 -0.08937 -0.04166 0.09073 29 8 C 1S -0.31878 0.32255 0.18499 -0.02226 0.24148 30 1PX -0.02490 -0.07406 0.01255 0.03265 -0.13798 31 1PY 0.02419 0.05000 0.17697 0.02257 0.16758 32 1PZ -0.00935 -0.03624 0.03986 0.01160 -0.07249 33 9 H 1S 0.14984 0.17758 -0.01423 -0.10763 0.17560 34 10 H 1S -0.12495 0.19238 -0.05080 0.07317 -0.18754 35 11 H 1S -0.14531 -0.08003 0.24025 0.01405 0.06912 36 12 H 1S 0.16213 0.12478 0.18141 0.08878 -0.14959 37 13 H 1S -0.14159 0.15240 0.18795 0.00923 0.16112 38 14 H 1S 0.11732 -0.10293 0.24472 0.04841 -0.06665 39 15 H 1S 0.15639 0.17864 0.07874 0.07433 -0.19835 40 16 H 1S -0.12557 0.20434 0.08602 -0.02449 0.20830 41 17 S 1S 0.03210 -0.02276 -0.08355 0.48442 0.16913 42 1PX -0.02898 0.03300 0.00932 -0.06712 -0.00540 43 1PY 0.00249 -0.04486 0.01299 0.04368 0.00964 44 1PZ 0.01685 -0.04341 0.04064 0.00578 -0.00208 45 1D 0 0.00660 -0.00200 0.00279 0.00766 0.00253 46 1D+1 -0.00221 0.00546 -0.00203 -0.00821 0.00156 47 1D-1 0.00458 0.00402 -0.00218 0.00031 -0.00402 48 1D+2 -0.00617 -0.00894 0.00099 -0.01129 0.00265 49 1D-2 -0.00039 0.00342 -0.00342 -0.00446 0.00120 50 18 O 1S -0.03201 0.03678 0.13170 -0.46852 -0.15647 51 1PX 0.03839 0.07250 -0.06777 0.15384 0.00069 52 1PY 0.04613 0.00613 -0.10308 0.23947 0.08521 53 1PZ -0.03332 -0.03295 0.01238 0.06694 0.03070 54 19 O 1S -0.06534 -0.00233 0.06820 -0.46905 -0.17135 55 1PX -0.00420 0.00962 0.02674 -0.23329 -0.10231 56 1PY 0.00171 -0.01200 0.00954 -0.01593 -0.01249 57 1PZ 0.00974 -0.00992 0.02451 -0.06168 -0.02847 11 12 13 14 15 O O O O O Eigenvalues -- -0.63443 -0.61032 -0.60202 -0.58419 -0.54865 1 1 C 1S -0.10377 -0.07156 0.18335 0.06391 -0.01346 2 1PX 0.12836 -0.01590 -0.19440 0.04435 0.05881 3 1PY 0.02303 0.31394 0.04836 0.02496 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.55939 52 1PY 0.00000 1.57860 53 1PZ 0.00000 0.00000 1.58867 54 19 O 1S 0.00000 0.00000 0.00000 1.87453 55 1PX 0.00000 0.00000 0.00000 0.00000 1.45667 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.65840 57 1PZ 0.00000 1.62413 Gross orbital populations: 1 1 1 C 1S 1.09953 2 1PX 0.96474 3 1PY 0.96740 4 1PZ 0.96925 5 2 C 1S 1.08585 6 1PX 0.93545 7 1PY 0.94477 8 1PZ 0.93947 9 3 C 1S 1.11964 10 1PX 1.05706 11 1PY 1.06936 12 1PZ 1.08340 13 4 C 1S 1.11039 14 1PX 0.97484 15 1PY 0.95613 16 1PZ 0.96930 17 5 C 1S 1.10425 18 1PX 1.12134 19 1PY 1.06347 20 1PZ 1.05516 21 6 C 1S 1.12566 22 1PX 0.86680 23 1PY 0.99870 24 1PZ 0.90914 25 7 C 1S 1.12348 26 1PX 1.03999 27 1PY 1.14730 28 1PZ 1.02197 29 8 C 1S 1.12107 30 1PX 1.11046 31 1PY 1.06496 32 1PZ 1.10296 33 9 H 1S 0.85407 34 10 H 1S 0.82986 35 11 H 1S 0.85449 36 12 H 1S 0.84186 37 13 H 1S 0.83924 38 14 H 1S 0.83123 39 15 H 1S 0.84022 40 16 H 1S 0.83849 41 17 S 1S 1.88321 42 1PX 0.78920 43 1PY 0.86269 44 1PZ 0.81031 45 1D 0 0.06157 46 1D+1 0.09219 47 1D-1 0.04061 48 1D+2 0.10751 49 1D-2 0.17360 50 18 O 1S 1.88599 51 1PX 1.55939 52 1PY 1.57860 53 1PZ 1.58867 54 19 O 1S 1.87453 55 1PX 1.45667 56 1PY 1.65840 57 1PZ 1.62413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.000922 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.905544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.329457 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.010656 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.344212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.900295 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.332739 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.399448 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854072 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854494 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839238 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831230 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840218 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838486 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820893 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612639 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.613737 Mulliken charges: 1 1 C -0.000922 2 C 0.094456 3 C -0.329457 4 C -0.010656 5 C -0.344212 6 C 0.099705 7 C -0.332739 8 C -0.399448 9 H 0.145928 10 H 0.170144 11 H 0.145506 12 H 0.158136 13 H 0.160762 14 H 0.168770 15 H 0.159782 16 H 0.161514 17 S 1.179107 18 O -0.612639 19 O -0.613737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000922 2 C 0.094456 3 C -0.160687 4 C 0.135272 5 C -0.174068 6 C 0.245211 7 C -0.014820 8 C -0.077172 17 S 1.179107 18 O -0.612639 19 O -0.613737 APT charges: 1 1 C -0.000922 2 C 0.094456 3 C -0.329457 4 C -0.010656 5 C -0.344212 6 C 0.099705 7 C -0.332739 8 C -0.399448 9 H 0.145928 10 H 0.170144 11 H 0.145506 12 H 0.158136 13 H 0.160762 14 H 0.168770 15 H 0.159782 16 H 0.161514 17 S 1.179107 18 O -0.612639 19 O -0.613737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000922 2 C 0.094456 3 C -0.160687 4 C 0.135272 5 C -0.174068 6 C 0.245211 7 C -0.014820 8 C -0.077172 17 S 1.179107 18 O -0.612639 19 O -0.613737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1484 Y= 0.3536 Z= -0.1084 Tot= 2.1800 N-N= 3.472300768928D+02 E-N=-6.226916891129D+02 KE=-3.449918267929D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174382 -0.920274 2 O -1.110417 -1.023302 3 O -1.076805 -0.939189 4 O -1.016854 -1.023706 5 O -0.993679 -1.004320 6 O -0.902172 -0.910593 7 O -0.847395 -0.861695 8 O -0.773473 -0.773100 9 O -0.748288 -0.634920 10 O -0.719377 -0.717244 11 O -0.634431 -0.627853 12 O -0.610323 -0.580019 13 O -0.602025 -0.603250 14 O -0.584192 -0.493270 15 O -0.548652 -0.396389 16 O -0.543754 -0.454378 17 O -0.527188 -0.518092 18 O -0.523078 -0.448195 19 O -0.513428 -0.525322 20 O -0.492761 -0.478821 21 O -0.476071 -0.390062 22 O -0.455769 -0.436619 23 O -0.444458 -0.371001 24 O -0.436656 -0.383978 25 O -0.428249 -0.358265 26 O -0.404143 -0.395677 27 O -0.375336 -0.365318 28 O -0.350826 -0.270785 29 O -0.314147 -0.343953 30 V -0.030923 -0.302517 31 V -0.016812 -0.150404 32 V 0.013716 -0.143844 33 V 0.026758 -0.275005 34 V 0.047264 -0.215706 35 V 0.081537 -0.204490 36 V 0.098997 -0.074924 37 V 0.133386 -0.220515 38 V 0.136207 -0.223681 39 V 0.149996 -0.239592 40 V 0.164848 -0.186793 41 V 0.174191 -0.211659 42 V 0.187704 -0.237536 43 V 0.195032 -0.210927 44 V 0.204525 -0.187930 45 V 0.209735 -0.238166 46 V 0.211102 -0.244645 47 V 0.213103 -0.229036 48 V 0.217677 -0.237102 49 V 0.221256 -0.238295 50 V 0.223097 -0.235875 51 V 0.228209 -0.246461 52 V 0.234738 -0.247512 53 V 0.274537 -0.067077 54 V 0.284682 -0.126220 55 V 0.289695 -0.104203 56 V 0.296122 -0.108590 57 V 0.326765 -0.043626 Total kinetic energy from orbitals=-3.449918267929D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.721 14.100 98.339 24.383 3.270 64.665 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 0.000011474 -0.000010169 -0.000011798 2 6 -0.000003212 -0.000002492 0.000006550 3 6 -0.000240044 0.000100960 0.000386943 4 6 0.000009368 0.000004315 0.000008472 5 6 -0.000022851 -0.000024990 -0.000011239 6 6 -0.005037539 -0.002683899 0.004563008 7 6 -0.000006348 0.000006454 -0.000005883 8 6 -0.000003945 0.000004016 0.000008159 9 1 -0.000002528 -0.000005666 0.000002246 10 1 0.000000422 0.000009227 0.000004534 11 1 -0.000008536 0.000002740 -0.000004096 12 1 -0.000001005 -0.000003964 0.000003497 13 1 0.000003024 0.000002212 -0.000000744 14 1 -0.000006415 0.000003566 0.000000549 15 1 0.000003275 -0.000000860 -0.000002108 16 1 0.000000854 0.000000083 -0.000002719 17 16 0.000236261 -0.000053974 -0.000392600 18 8 0.005053821 0.002660998 -0.004551387 19 8 0.000013924 -0.000008554 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005053821 RMS 0.001371204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007698256 RMS 0.000843299 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04502 0.00206 0.00979 0.01072 0.01161 Eigenvalues --- 0.01708 0.01846 0.01940 0.01954 0.02073 Eigenvalues --- 0.02450 0.02889 0.04081 0.04411 0.04567 Eigenvalues --- 0.05109 0.06951 0.07778 0.08495 0.08524 Eigenvalues --- 0.08623 0.10173 0.10478 0.10680 0.10792 Eigenvalues --- 0.10945 0.13911 0.14416 0.14794 0.15717 Eigenvalues --- 0.17890 0.19794 0.25964 0.26151 0.26838 Eigenvalues --- 0.26885 0.26991 0.27563 0.27945 0.28099 Eigenvalues --- 0.28145 0.36826 0.37855 0.38925 0.45552 Eigenvalues --- 0.49811 0.56047 0.60021 0.72082 0.75642 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R13 D23 D15 R18 D31 1 -0.76812 0.20381 -0.19888 0.18706 -0.17168 D24 D5 D17 R8 D34 1 0.16747 0.16184 -0.15493 -0.14208 -0.13859 RFO step: Lambda0=8.301408528D-04 Lambda=-4.97484509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03277376 RMS(Int)= 0.00061965 Iteration 2 RMS(Cart)= 0.00095660 RMS(Int)= 0.00024752 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00024752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81197 0.00008 0.00000 -0.00015 -0.00019 2.81178 R2 2.81204 0.00006 0.00000 0.00152 0.00150 2.81353 R3 2.53246 0.00001 0.00000 -0.00062 -0.00062 2.53184 R4 2.78875 0.00003 0.00000 0.00357 0.00356 2.79232 R5 2.53592 0.00000 0.00000 -0.00104 -0.00104 2.53488 R6 2.60284 0.00002 0.00000 0.02014 0.02015 2.62298 R7 2.06130 0.00000 0.00000 0.00140 0.00140 2.06270 R8 2.68638 0.00009 0.00000 -0.01910 -0.01905 2.66732 R9 2.06347 0.00000 0.00000 0.00024 0.00024 2.06371 R10 2.60953 0.00006 0.00000 0.01532 0.01535 2.62488 R11 2.05096 -0.00001 0.00000 0.00007 0.00007 2.05104 R12 2.06304 0.00000 0.00000 -0.00023 -0.00023 2.06281 R13 3.69296 0.00770 0.00000 -0.03235 -0.03235 3.66061 R14 2.04226 0.00000 0.00000 0.00022 0.00022 2.04248 R15 2.04270 0.00000 0.00000 0.00046 0.00046 2.04317 R16 2.03948 0.00000 0.00000 0.00004 0.00004 2.03952 R17 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R18 2.75850 -0.00003 0.00000 0.02326 0.02326 2.78176 R19 2.69298 0.00001 0.00000 0.00896 0.00896 2.70194 A1 2.01639 0.00010 0.00000 -0.00464 -0.00510 2.01128 A2 2.16215 -0.00006 0.00000 0.00325 0.00348 2.16563 A3 2.10442 -0.00005 0.00000 0.00147 0.00170 2.10613 A4 2.01541 0.00003 0.00000 -0.00517 -0.00564 2.00977 A5 2.15021 -0.00001 0.00000 0.00246 0.00269 2.15290 A6 2.11753 -0.00002 0.00000 0.00274 0.00297 2.12051 A7 2.11255 -0.00007 0.00000 -0.01317 -0.01457 2.09798 A8 2.03433 0.00003 0.00000 -0.00025 -0.00122 2.03311 A9 2.10109 0.00005 0.00000 -0.00751 -0.00836 2.09273 A10 2.09655 0.00003 0.00000 -0.00561 -0.00605 2.09050 A11 2.10629 0.00000 0.00000 -0.00522 -0.00504 2.10126 A12 2.07347 -0.00002 0.00000 0.00949 0.00967 2.08314 A13 2.06468 0.00011 0.00000 -0.00512 -0.00551 2.05917 A14 2.08900 -0.00003 0.00000 0.00887 0.00905 2.09805 A15 2.11857 -0.00006 0.00000 -0.00422 -0.00402 2.11455 A16 2.09388 -0.00019 0.00000 -0.00722 -0.00764 2.08623 A17 2.04209 0.00006 0.00000 0.00352 0.00359 2.04568 A18 1.58450 0.00027 0.00000 0.00395 0.00403 1.58852 A19 2.11731 0.00008 0.00000 -0.00190 -0.00183 2.11548 A20 1.69417 0.00035 0.00000 0.00728 0.00731 1.70148 A21 1.65923 -0.00046 0.00000 0.01023 0.01020 1.66943 A22 2.15401 0.00000 0.00000 0.00063 0.00063 2.15464 A23 2.15640 0.00000 0.00000 -0.00073 -0.00073 2.15567 A24 1.97277 0.00000 0.00000 0.00010 0.00010 1.97287 A25 2.15375 0.00000 0.00000 0.00015 0.00015 2.15391 A26 2.15846 0.00000 0.00000 0.00004 0.00004 2.15850 A27 1.97091 0.00000 0.00000 -0.00020 -0.00020 1.97071 A28 2.27181 -0.00003 0.00000 -0.02816 -0.02816 2.24365 A29 2.08767 0.00131 0.00000 -0.00643 -0.00643 2.08123 D1 -0.10382 -0.00009 0.00000 0.02859 0.02871 -0.07510 D2 3.04583 -0.00001 0.00000 0.02489 0.02503 3.07087 D3 3.01519 -0.00018 0.00000 0.03288 0.03292 3.04812 D4 -0.11834 -0.00010 0.00000 0.02917 0.02924 -0.08910 D5 0.51174 0.00002 0.00000 0.03113 0.03107 0.54282 D6 -2.88670 -0.00015 0.00000 0.00734 0.00726 -2.87945 D7 -1.20959 -0.00053 0.00000 0.02112 0.02108 -1.18851 D8 -2.60807 0.00011 0.00000 0.02698 0.02699 -2.58108 D9 0.27666 -0.00006 0.00000 0.00319 0.00318 0.27984 D10 1.95378 -0.00044 0.00000 0.01696 0.01700 1.97078 D11 3.13456 0.00005 0.00000 -0.00114 -0.00111 3.13345 D12 -0.01107 0.00005 0.00000 -0.00037 -0.00033 -0.01141 D13 -0.03070 -0.00004 0.00000 0.00328 0.00324 -0.02746 D14 3.10685 -0.00004 0.00000 0.00405 0.00401 3.11086 D15 -0.33724 0.00010 0.00000 -0.08021 -0.08001 -0.41725 D16 3.08533 0.00006 0.00000 0.00246 0.00255 3.08788 D17 2.79646 0.00002 0.00000 -0.07658 -0.07640 2.72006 D18 -0.06416 -0.00003 0.00000 0.00610 0.00616 -0.05800 D19 3.12766 -0.00004 0.00000 0.00126 0.00125 3.12891 D20 -0.00059 -0.00005 0.00000 0.00153 0.00152 0.00094 D21 -0.00541 0.00005 0.00000 -0.00263 -0.00262 -0.00804 D22 -3.13366 0.00004 0.00000 -0.00235 -0.00235 -3.13601 D23 0.40150 -0.00009 0.00000 0.07337 0.07316 0.47466 D24 -2.86724 0.00001 0.00000 0.06168 0.06148 -2.80576 D25 -3.03173 -0.00005 0.00000 -0.01135 -0.01113 -3.04286 D26 -0.01729 0.00005 0.00000 -0.02303 -0.02281 -0.04010 D27 0.01540 0.00007 0.00000 -0.01028 -0.01037 0.00503 D28 3.00084 0.00019 0.00000 -0.01398 -0.01408 2.98676 D29 -3.00142 -0.00003 0.00000 0.00222 0.00225 -2.99918 D30 -0.01598 0.00009 0.00000 -0.00148 -0.00147 -0.01744 D31 -0.47711 -0.00001 0.00000 -0.04247 -0.04245 -0.51955 D32 2.93262 0.00017 0.00000 -0.01840 -0.01841 2.91421 D33 1.18125 0.00048 0.00000 -0.03483 -0.03485 1.14640 D34 2.82341 -0.00014 0.00000 -0.03993 -0.03992 2.78349 D35 -0.05005 0.00005 0.00000 -0.01586 -0.01589 -0.06594 D36 -1.80142 0.00036 0.00000 -0.03229 -0.03232 -1.83375 D37 1.18672 -0.00002 0.00000 0.01164 0.01146 1.19818 D38 -0.91360 0.00009 0.00000 0.01770 0.01790 -0.89571 D39 -3.05097 0.00004 0.00000 0.01623 0.01621 -3.03476 D40 1.86981 0.00001 0.00000 -0.01322 -0.01322 1.85659 Item Value Threshold Converged? Maximum Force 0.007698 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.126274 0.001800 NO RMS Displacement 0.032890 0.001200 NO Predicted change in Energy= 1.684294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554842 -0.373511 -0.201576 2 6 0 -1.053538 0.912768 0.353509 3 6 0 0.193413 0.813811 1.140091 4 6 0 0.548506 -0.387522 1.737853 5 6 0 0.105897 -1.606030 1.179614 6 6 0 -0.675009 -1.551625 0.032172 7 6 0 -2.718538 -0.507857 -0.851812 8 6 0 -1.675046 2.087257 0.170037 9 1 0 1.270703 -0.404914 2.556844 10 1 0 0.493072 -2.549473 1.551125 11 1 0 -0.870633 -2.446328 -0.561805 12 1 0 -3.069533 -1.446211 -1.257391 13 1 0 -1.318408 3.019012 0.581696 14 1 0 0.608934 1.751393 1.513899 15 1 0 -3.404790 0.309998 -1.022582 16 1 0 -2.588934 2.199130 -0.393111 17 16 0 1.411114 0.382168 -0.751478 18 8 0 0.671733 -0.824894 -1.155495 19 8 0 2.765962 0.490388 -0.307610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487931 0.000000 3 C 2.503238 1.477630 0.000000 4 C 2.861058 2.484694 1.388024 0.000000 5 C 2.486935 2.893282 2.421745 1.411487 0.000000 6 C 1.488858 2.513916 2.752622 2.400307 1.389027 7 C 1.339792 2.498639 3.767485 4.170662 3.648302 8 C 2.491571 1.341403 2.460450 3.677875 4.222721 9 H 3.948870 3.463101 2.157089 1.092071 2.167075 10 H 3.464207 3.976606 3.401532 2.170708 1.085362 11 H 2.212347 3.486371 3.828466 3.397214 2.166161 12 H 2.135350 3.496286 4.637072 4.814822 4.005982 13 H 3.489789 2.135062 2.731359 4.052967 4.876183 14 H 3.484251 2.193994 1.091536 2.151457 3.411317 15 H 2.136244 2.790223 4.228244 4.871866 4.565714 16 H 2.779301 2.137665 3.465729 4.590785 4.920856 17 S 3.109717 2.752643 2.290665 2.744683 3.063598 18 O 2.464010 2.876303 2.860744 2.928812 2.526475 19 O 4.407597 3.899238 2.969586 3.141934 3.699020 6 7 8 9 10 6 C 0.000000 7 C 2.459042 0.000000 8 C 3.776314 2.977863 0.000000 9 H 3.387434 5.248198 4.537093 0.000000 10 H 2.160401 4.500749 5.301643 2.493053 0.000000 11 H 1.091591 2.693794 4.662196 4.298682 2.516904 12 H 2.721733 1.080833 4.058022 5.871144 4.668737 13 H 4.648297 4.056367 1.079268 4.725249 5.935426 14 H 3.841088 4.666141 2.671205 2.485022 4.302588 15 H 3.468407 1.081199 2.751909 5.931578 5.476666 16 H 4.232273 2.748633 1.079279 5.511813 5.985654 17 S 2.950521 4.225664 3.644298 3.403559 3.839180 18 O 1.937113 3.418578 3.968001 3.783729 3.214325 19 O 4.015663 5.601106 4.743489 3.352978 4.226308 11 12 13 14 15 11 H 0.000000 12 H 2.513809 0.000000 13 H 5.601611 5.136818 0.000000 14 H 4.911062 5.606768 2.488073 0.000000 15 H 3.772479 1.803276 3.776963 4.961989 0.000000 16 H 4.955936 3.777098 1.799081 3.750136 2.151900 17 S 3.639057 4.865708 4.022511 2.765901 4.824068 18 O 2.315256 3.793875 4.664130 3.710372 4.233637 19 O 4.681212 6.221375 4.885374 3.092054 6.214652 16 17 18 19 16 H 0.000000 17 S 4.407966 0.000000 18 O 4.511973 1.472043 0.000000 19 O 5.621567 1.429806 2.614320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561359 -0.374826 -0.178178 2 6 0 -1.048546 0.914212 0.359727 3 6 0 0.212123 0.818446 1.124537 4 6 0 0.576268 -0.379599 1.723449 5 6 0 0.122173 -1.600971 1.180915 6 6 0 -0.679029 -1.552689 0.047274 7 6 0 -2.736655 -0.511617 -0.806677 8 6 0 -1.671700 2.088402 0.179955 9 1 0 1.312951 -0.392856 2.529513 10 1 0 0.514690 -2.542603 1.551415 11 1 0 -0.886394 -2.450838 -0.537448 12 1 0 -3.096059 -1.452009 -1.199984 13 1 0 -1.306553 3.022225 0.579283 14 1 0 0.635475 1.757775 1.484933 15 1 0 -3.424780 0.306118 -0.970338 16 1 0 -2.595352 2.198020 -0.367488 17 16 0 1.395287 0.373173 -0.785699 18 8 0 0.647237 -0.835361 -1.168813 19 8 0 2.757985 0.482268 -0.366777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5642729 0.9443113 0.8592415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9433097788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001561 -0.005482 0.000808 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644017522461E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186148 -0.000024589 0.000025155 2 6 -0.000635934 0.000174732 -0.000031154 3 6 0.000392466 0.001266429 -0.000990264 4 6 0.000195098 -0.001955128 0.000706914 5 6 0.000801275 0.000499625 0.000928016 6 6 0.000112021 0.000318037 -0.001300774 7 6 0.000035500 0.000030330 0.000014397 8 6 0.000019668 -0.000112916 0.000032528 9 1 -0.000097943 -0.000003599 0.000084203 10 1 -0.000078645 -0.000023810 0.000082164 11 1 0.000021146 -0.000009409 -0.000027425 12 1 -0.000000834 -0.000002205 0.000002589 13 1 0.000000881 0.000009291 0.000007102 14 1 -0.000161553 0.000248923 0.000435575 15 1 0.000006238 0.000002283 -0.000012008 16 1 0.000004433 0.000002647 -0.000028268 17 16 0.000375881 0.000941541 -0.000263344 18 8 -0.001179254 -0.001366161 0.000147823 19 8 0.000375704 0.000003978 0.000186772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955128 RMS 0.000529950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664004 RMS 0.000333926 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05170 0.00226 0.00992 0.01079 0.01246 Eigenvalues --- 0.01717 0.01840 0.01939 0.01961 0.02073 Eigenvalues --- 0.02445 0.02884 0.04264 0.04415 0.04644 Eigenvalues --- 0.05103 0.06939 0.07775 0.08497 0.08524 Eigenvalues --- 0.08623 0.10162 0.10466 0.10680 0.10791 Eigenvalues --- 0.10929 0.13905 0.14412 0.14793 0.15709 Eigenvalues --- 0.17885 0.19790 0.25964 0.26151 0.26838 Eigenvalues --- 0.26884 0.26991 0.27559 0.27945 0.28098 Eigenvalues --- 0.28143 0.36818 0.37845 0.38922 0.45550 Eigenvalues --- 0.49803 0.56032 0.60008 0.71884 0.75640 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R13 D23 D15 R18 D24 1 -0.75886 0.20853 -0.20546 0.19321 0.17580 D31 D17 D5 R8 D34 1 -0.16737 -0.16550 0.15498 -0.14597 -0.14129 RFO step: Lambda0=2.144733050D-05 Lambda=-2.47022690D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623735 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81178 0.00018 0.00000 0.00008 0.00008 2.81186 R2 2.81353 0.00020 0.00000 -0.00059 -0.00059 2.81294 R3 2.53184 -0.00004 0.00000 0.00016 0.00016 2.53200 R4 2.79232 0.00058 0.00000 0.00032 0.00032 2.79264 R5 2.53488 -0.00010 0.00000 0.00001 0.00001 2.53489 R6 2.62298 0.00166 0.00000 -0.00027 -0.00027 2.62271 R7 2.06270 0.00030 0.00000 0.00035 0.00035 2.06305 R8 2.66732 -0.00051 0.00000 0.00128 0.00128 2.66860 R9 2.06371 0.00000 0.00000 -0.00023 -0.00023 2.06349 R10 2.62488 0.00113 0.00000 -0.00102 -0.00102 2.62386 R11 2.05104 0.00002 0.00000 0.00015 0.00015 2.05119 R12 2.06281 0.00002 0.00000 -0.00010 -0.00010 2.06271 R13 3.66061 -0.00050 0.00000 0.01213 0.01213 3.67274 R14 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R15 2.04317 0.00000 0.00000 -0.00006 -0.00006 2.04311 R16 2.03952 0.00001 0.00000 0.00003 0.00003 2.03955 R17 2.03954 0.00001 0.00000 0.00004 0.00004 2.03958 R18 2.78176 0.00113 0.00000 -0.00127 -0.00127 2.78048 R19 2.70194 0.00041 0.00000 -0.00040 -0.00040 2.70154 A1 2.01128 0.00018 0.00000 0.00123 0.00121 2.01250 A2 2.16563 -0.00012 0.00000 -0.00080 -0.00079 2.16484 A3 2.10613 -0.00006 0.00000 -0.00042 -0.00042 2.10571 A4 2.00977 0.00007 0.00000 0.00123 0.00122 2.01100 A5 2.15290 -0.00007 0.00000 -0.00048 -0.00048 2.15242 A6 2.12051 0.00000 0.00000 -0.00076 -0.00075 2.11976 A7 2.09798 -0.00028 0.00000 0.00046 0.00045 2.09843 A8 2.03311 0.00009 0.00000 -0.00010 -0.00010 2.03301 A9 2.09273 0.00007 0.00000 0.00001 0.00002 2.09275 A10 2.09050 -0.00008 0.00000 0.00067 0.00067 2.09117 A11 2.10126 0.00006 0.00000 0.00018 0.00018 2.10144 A12 2.08314 0.00004 0.00000 -0.00043 -0.00043 2.08271 A13 2.05917 0.00022 0.00000 0.00166 0.00165 2.06082 A14 2.09805 -0.00009 0.00000 -0.00091 -0.00091 2.09715 A15 2.11455 -0.00010 0.00000 -0.00014 -0.00013 2.11442 A16 2.08623 -0.00019 0.00000 0.00142 0.00141 2.08764 A17 2.04568 0.00009 0.00000 0.00006 0.00006 2.04573 A18 1.58852 0.00024 0.00000 -0.00158 -0.00158 1.58694 A19 2.11548 0.00004 0.00000 0.00008 0.00008 2.11556 A20 1.70148 0.00045 0.00000 -0.00064 -0.00064 1.70084 A21 1.66943 -0.00047 0.00000 -0.00326 -0.00326 1.66616 A22 2.15464 0.00000 0.00000 -0.00013 -0.00013 2.15451 A23 2.15567 0.00000 0.00000 0.00013 0.00013 2.15580 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15389 A26 2.15850 0.00000 0.00000 0.00005 0.00005 2.15855 A27 1.97071 0.00000 0.00000 -0.00003 -0.00003 1.97068 A28 2.24365 -0.00005 0.00000 0.00156 0.00156 2.24520 A29 2.08123 0.00110 0.00000 -0.00012 -0.00012 2.08111 D1 -0.07510 -0.00004 0.00000 0.00167 0.00167 -0.07343 D2 3.07087 0.00004 0.00000 0.00276 0.00276 3.07363 D3 3.04812 -0.00013 0.00000 0.00214 0.00214 3.05026 D4 -0.08910 -0.00005 0.00000 0.00323 0.00323 -0.08586 D5 0.54282 0.00009 0.00000 -0.00891 -0.00891 0.53391 D6 -2.87945 -0.00015 0.00000 -0.00291 -0.00291 -2.88236 D7 -1.18851 -0.00055 0.00000 -0.00741 -0.00741 -1.19592 D8 -2.58108 0.00018 0.00000 -0.00936 -0.00936 -2.59044 D9 0.27984 -0.00006 0.00000 -0.00336 -0.00336 0.27648 D10 1.97078 -0.00046 0.00000 -0.00786 -0.00786 1.96292 D11 3.13345 0.00005 0.00000 -0.00011 -0.00011 3.13335 D12 -0.01141 0.00006 0.00000 0.00004 0.00004 -0.01137 D13 -0.02746 -0.00004 0.00000 0.00041 0.00041 -0.02705 D14 3.11086 -0.00003 0.00000 0.00055 0.00055 3.11141 D15 -0.41725 -0.00003 0.00000 0.00573 0.00573 -0.41152 D16 3.08788 0.00027 0.00000 0.00463 0.00464 3.09251 D17 2.72006 -0.00011 0.00000 0.00466 0.00466 2.72472 D18 -0.05800 0.00019 0.00000 0.00356 0.00357 -0.05444 D19 3.12891 -0.00005 0.00000 -0.00020 -0.00020 3.12871 D20 0.00094 -0.00006 0.00000 -0.00060 -0.00060 0.00034 D21 -0.00804 0.00004 0.00000 0.00096 0.00096 -0.00708 D22 -3.13601 0.00002 0.00000 0.00055 0.00055 -3.13546 D23 0.47466 0.00005 0.00000 -0.00653 -0.00653 0.46813 D24 -2.80576 0.00019 0.00000 -0.00303 -0.00303 -2.80879 D25 -3.04286 -0.00026 0.00000 -0.00541 -0.00541 -3.04827 D26 -0.04010 -0.00012 0.00000 -0.00191 -0.00191 -0.04201 D27 0.00503 -0.00003 0.00000 -0.00099 -0.00099 0.00404 D28 2.98676 0.00017 0.00000 0.00330 0.00330 2.99006 D29 -2.99918 -0.00018 0.00000 -0.00450 -0.00450 -3.00368 D30 -0.01744 0.00003 0.00000 -0.00021 -0.00021 -0.01766 D31 -0.51955 -0.00005 0.00000 0.00861 0.00862 -0.51093 D32 2.91421 0.00019 0.00000 0.00236 0.00237 2.91657 D33 1.14640 0.00046 0.00000 0.00666 0.00666 1.15306 D34 2.78349 -0.00026 0.00000 0.00435 0.00436 2.78785 D35 -0.06594 -0.00002 0.00000 -0.00189 -0.00189 -0.06783 D36 -1.83375 0.00025 0.00000 0.00240 0.00240 -1.83135 D37 1.19818 -0.00011 0.00000 -0.00144 -0.00145 1.19674 D38 -0.89571 0.00000 0.00000 -0.00256 -0.00256 -0.89826 D39 -3.03476 -0.00002 0.00000 -0.00180 -0.00180 -3.03656 D40 1.85659 -0.00013 0.00000 -0.00228 -0.00228 1.85431 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.025699 0.001800 NO RMS Displacement 0.006243 0.001200 NO Predicted change in Energy=-1.628936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554155 -0.373247 -0.200067 2 6 0 -1.054245 0.912958 0.356558 3 6 0 0.190732 0.815598 1.146776 4 6 0 0.549258 -0.386486 1.740634 5 6 0 0.107400 -1.605404 1.180982 6 6 0 -0.677420 -1.552655 0.036789 7 6 0 -2.715305 -0.505956 -0.855342 8 6 0 -1.676333 2.087027 0.172321 9 1 0 1.271044 -0.404558 2.559812 10 1 0 0.495716 -2.548483 1.552458 11 1 0 -0.874013 -2.447830 -0.556059 12 1 0 -3.065810 -1.443894 -1.262291 13 1 0 -1.321211 3.018919 0.585020 14 1 0 0.601833 1.753535 1.525091 15 1 0 -3.399620 0.312804 -1.029323 16 1 0 -2.589048 2.198492 -0.392848 17 16 0 1.412446 0.377808 -0.764221 18 8 0 0.671674 -0.829946 -1.161103 19 8 0 2.767119 0.488876 -0.321209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487973 0.000000 3 C 2.504391 1.477800 0.000000 4 C 2.861965 2.485044 1.387881 0.000000 5 C 2.487222 2.893310 2.422677 1.412164 0.000000 6 C 1.488546 2.514656 2.755790 2.401619 1.388489 7 C 1.339875 2.498227 3.768293 4.172617 3.650077 8 C 2.491294 1.341407 2.460087 3.678468 4.222931 9 H 3.949641 3.463689 2.156971 1.091950 2.167318 10 H 3.464819 3.976699 3.402152 2.170832 1.085441 11 H 2.212062 3.487155 3.831878 3.398475 2.165679 12 H 2.135346 3.495972 4.638316 4.817093 4.008108 13 H 3.489616 2.135073 2.730598 4.053502 4.876522 14 H 3.485349 2.194227 1.091719 2.151491 3.412527 15 H 2.136368 2.789558 4.228337 4.873941 4.567730 16 H 2.778850 2.137715 3.465547 4.591603 4.921117 17 S 3.111764 2.761720 2.310012 2.757451 3.069216 18 O 2.467079 2.884407 2.874965 2.937978 2.530830 19 O 4.408100 3.904105 2.983203 3.152199 3.703605 6 7 8 9 10 6 C 0.000000 7 C 2.458547 0.000000 8 C 3.776702 2.976426 0.000000 9 H 3.388256 5.250193 4.538186 0.000000 10 H 2.159901 4.503340 5.301936 2.492451 0.000000 11 H 1.091539 2.692731 4.662529 4.299404 2.516372 12 H 2.721001 1.080828 4.056619 5.873414 4.671980 13 H 4.649119 4.054983 1.079285 4.726497 5.935750 14 H 3.844791 4.666386 2.670439 2.485127 4.303414 15 H 3.467983 1.081168 2.749823 5.933936 5.479617 16 H 4.232022 2.746612 1.079300 5.513109 5.986130 17 S 2.955646 4.222282 3.652272 3.417790 3.843251 18 O 1.943529 3.416150 3.974906 3.792809 3.216791 19 O 4.020057 5.597496 4.747834 3.367008 4.230301 11 12 13 14 15 11 H 0.000000 12 H 2.512096 0.000000 13 H 5.602446 5.135454 0.000000 14 H 4.915361 5.607553 2.486569 0.000000 15 H 3.771442 1.803245 3.774778 4.961084 0.000000 16 H 4.955431 3.774945 1.799093 3.749426 2.148941 17 S 3.640804 4.860190 4.033460 2.791176 4.819801 18 O 2.317925 3.788925 4.672718 3.727584 4.230682 19 O 4.683720 6.216454 4.892526 3.113944 6.209758 16 17 18 19 16 H 0.000000 17 S 4.411889 0.000000 18 O 4.515967 1.471369 0.000000 19 O 5.622850 1.429593 2.614499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559218 -0.377517 -0.180054 2 6 0 -1.053106 0.913847 0.358736 3 6 0 0.202480 0.824336 1.132935 4 6 0 0.570118 -0.372296 1.732207 5 6 0 0.121948 -1.596352 1.189032 6 6 0 -0.678240 -1.554102 0.055094 7 6 0 -2.728947 -0.516836 -0.818481 8 6 0 -1.678746 2.085761 0.172820 9 1 0 1.302873 -0.382716 2.541722 10 1 0 0.516133 -2.535875 1.563326 11 1 0 -0.881926 -2.454505 -0.527352 12 1 0 -3.083990 -1.458534 -1.212614 13 1 0 -1.319004 3.021466 0.572692 14 1 0 0.617728 1.765838 1.497621 15 1 0 -3.416328 0.299818 -0.990256 16 1 0 -2.599087 2.191592 -0.380951 17 16 0 1.398803 0.371178 -0.790503 18 8 0 0.653923 -0.840569 -1.167002 19 8 0 2.759204 0.487197 -0.366730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5574212 0.9416822 0.8590516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7239834043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001611 0.001299 -0.000928 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644180663465E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044249 0.000001127 -0.000013816 2 6 0.000117363 -0.000020592 -0.000015717 3 6 -0.000097780 -0.000192507 0.000117420 4 6 0.000016975 0.000316220 -0.000130525 5 6 -0.000143058 -0.000129087 -0.000168807 6 6 -0.000084550 -0.000062436 0.000275742 7 6 -0.000005052 -0.000005376 -0.000002288 8 6 -0.000005118 0.000019339 -0.000017331 9 1 0.000024699 -0.000003997 -0.000017826 10 1 0.000022145 0.000005675 -0.000018330 11 1 -0.000004125 0.000002810 0.000001417 12 1 -0.000000140 -0.000000228 -0.000001537 13 1 -0.000000285 -0.000002279 -0.000001780 14 1 0.000064268 -0.000054393 -0.000121902 15 1 -0.000001279 0.000000625 0.000003266 16 1 0.000000972 -0.000000316 0.000005216 17 16 -0.000130153 -0.000127643 0.000217965 18 8 0.000239230 0.000245345 -0.000059959 19 8 -0.000058360 0.000007713 -0.000051208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316220 RMS 0.000100827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610832 RMS 0.000108699 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05781 0.00116 0.00996 0.01076 0.01211 Eigenvalues --- 0.01716 0.01793 0.01933 0.01957 0.02057 Eigenvalues --- 0.02456 0.02882 0.04319 0.04421 0.04753 Eigenvalues --- 0.05137 0.07159 0.07772 0.08523 0.08524 Eigenvalues --- 0.08646 0.10160 0.10467 0.10680 0.10792 Eigenvalues --- 0.10930 0.13978 0.14432 0.14794 0.15803 Eigenvalues --- 0.17986 0.19848 0.25966 0.26156 0.26839 Eigenvalues --- 0.26888 0.26993 0.27540 0.27945 0.28097 Eigenvalues --- 0.28148 0.36831 0.37852 0.38950 0.45567 Eigenvalues --- 0.49874 0.56049 0.60127 0.73063 0.75659 Eigenvalues --- 0.77134 Eigenvectors required to have negative eigenvalues: R13 D23 D15 R18 D31 1 -0.76448 0.20501 -0.19583 0.18735 -0.17884 D24 D5 D17 D34 D8 1 0.17316 0.17188 -0.16335 -0.15135 0.14795 RFO step: Lambda0=1.821761880D-07 Lambda=-3.22698822D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395910 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81186 -0.00006 0.00000 -0.00009 -0.00009 2.81177 R2 2.81294 -0.00005 0.00000 -0.00003 -0.00003 2.81291 R3 2.53200 0.00001 0.00000 0.00004 0.00004 2.53204 R4 2.79264 -0.00011 0.00000 0.00011 0.00011 2.79274 R5 2.53489 0.00002 0.00000 -0.00002 -0.00002 2.53487 R6 2.62271 -0.00023 0.00000 0.00065 0.00065 2.62336 R7 2.06305 -0.00006 0.00000 0.00002 0.00002 2.06307 R8 2.66860 0.00009 0.00000 -0.00058 -0.00058 2.66802 R9 2.06349 0.00000 0.00000 0.00004 0.00004 2.06353 R10 2.62386 -0.00023 0.00000 0.00033 0.00033 2.62420 R11 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R12 2.06271 0.00000 0.00000 0.00007 0.00007 2.06277 R13 3.67274 0.00002 0.00000 -0.00041 -0.00041 3.67233 R14 2.04247 0.00000 0.00000 0.00002 0.00002 2.04249 R15 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R17 2.03958 0.00000 0.00000 0.00001 0.00001 2.03959 R18 2.78048 -0.00015 0.00000 0.00085 0.00085 2.78133 R19 2.70154 -0.00007 0.00000 0.00039 0.00039 2.70193 A1 2.01250 -0.00005 0.00000 -0.00010 -0.00010 2.01240 A2 2.16484 0.00003 0.00000 0.00008 0.00008 2.16491 A3 2.10571 0.00002 0.00000 0.00006 0.00006 2.10576 A4 2.01100 -0.00004 0.00000 -0.00029 -0.00030 2.01070 A5 2.15242 0.00002 0.00000 0.00025 0.00025 2.15267 A6 2.11976 0.00002 0.00000 0.00004 0.00004 2.11980 A7 2.09843 0.00009 0.00000 -0.00026 -0.00026 2.09817 A8 2.03301 -0.00002 0.00000 -0.00003 -0.00003 2.03299 A9 2.09275 -0.00003 0.00000 -0.00033 -0.00033 2.09242 A10 2.09117 0.00000 0.00000 -0.00029 -0.00029 2.09088 A11 2.10144 0.00000 0.00000 -0.00008 -0.00008 2.10136 A12 2.08271 -0.00001 0.00000 0.00029 0.00029 2.08300 A13 2.06082 -0.00010 0.00000 -0.00034 -0.00034 2.06048 A14 2.09715 0.00003 0.00000 0.00027 0.00027 2.09741 A15 2.11442 0.00005 0.00000 -0.00003 -0.00003 2.11439 A16 2.08764 0.00013 0.00000 0.00093 0.00093 2.08857 A17 2.04573 -0.00006 0.00000 -0.00032 -0.00032 2.04542 A18 1.58694 -0.00013 0.00000 -0.00136 -0.00136 1.58558 A19 2.11556 -0.00004 0.00000 -0.00039 -0.00039 2.11517 A20 1.70084 -0.00022 0.00000 -0.00137 -0.00137 1.69947 A21 1.66616 0.00025 0.00000 0.00197 0.00196 1.66813 A22 2.15451 0.00000 0.00000 0.00001 0.00001 2.15452 A23 2.15580 0.00000 0.00000 -0.00001 -0.00001 2.15579 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15389 0.00000 0.00000 0.00001 0.00001 2.15390 A26 2.15855 0.00000 0.00000 0.00001 0.00001 2.15856 A27 1.97068 0.00000 0.00000 -0.00002 -0.00002 1.97066 A28 2.24520 0.00002 0.00000 -0.00094 -0.00094 2.24427 A29 2.08111 -0.00061 0.00000 -0.00097 -0.00097 2.08014 D1 -0.07343 0.00004 0.00000 0.00562 0.00562 -0.06781 D2 3.07363 -0.00001 0.00000 0.00506 0.00506 3.07869 D3 3.05026 0.00009 0.00000 0.00785 0.00785 3.05811 D4 -0.08586 0.00004 0.00000 0.00729 0.00729 -0.07857 D5 0.53391 -0.00003 0.00000 -0.00335 -0.00335 0.53055 D6 -2.88236 0.00008 0.00000 -0.00256 -0.00256 -2.88492 D7 -1.19592 0.00029 0.00000 -0.00108 -0.00108 -1.19699 D8 -2.59044 -0.00007 0.00000 -0.00551 -0.00551 -2.59595 D9 0.27648 0.00004 0.00000 -0.00471 -0.00471 0.27176 D10 1.96292 0.00024 0.00000 -0.00323 -0.00323 1.95969 D11 3.13335 -0.00003 0.00000 -0.00074 -0.00074 3.13261 D12 -0.01137 -0.00003 0.00000 -0.00079 -0.00079 -0.01216 D13 -0.02705 0.00002 0.00000 0.00161 0.00161 -0.02545 D14 3.11141 0.00002 0.00000 0.00156 0.00156 3.11297 D15 -0.41152 -0.00001 0.00000 -0.00510 -0.00510 -0.41662 D16 3.09251 -0.00010 0.00000 -0.00322 -0.00322 3.08929 D17 2.72472 0.00004 0.00000 -0.00455 -0.00456 2.72016 D18 -0.05444 -0.00004 0.00000 -0.00267 -0.00267 -0.05711 D19 3.12871 0.00003 0.00000 0.00048 0.00048 3.12919 D20 0.00034 0.00003 0.00000 0.00063 0.00063 0.00096 D21 -0.00708 -0.00003 0.00000 -0.00012 -0.00012 -0.00720 D22 -3.13546 -0.00002 0.00000 0.00003 0.00003 -3.13542 D23 0.46813 0.00000 0.00000 0.00199 0.00199 0.47012 D24 -2.80879 -0.00006 0.00000 0.00131 0.00131 -2.80748 D25 -3.04827 0.00009 0.00000 0.00010 0.00010 -3.04817 D26 -0.04201 0.00003 0.00000 -0.00058 -0.00058 -0.04259 D27 0.00404 0.00000 0.00000 0.00043 0.00043 0.00447 D28 2.99006 -0.00009 0.00000 -0.00031 -0.00031 2.98975 D29 -3.00368 0.00005 0.00000 0.00113 0.00113 -3.00254 D30 -0.01766 -0.00003 0.00000 0.00039 0.00039 -0.01727 D31 -0.51093 0.00002 0.00000 0.00018 0.00018 -0.51076 D32 2.91657 -0.00009 0.00000 -0.00067 -0.00067 2.91590 D33 1.15306 -0.00024 0.00000 -0.00204 -0.00204 1.15102 D34 2.78785 0.00010 0.00000 0.00090 0.00090 2.78875 D35 -0.06783 -0.00001 0.00000 0.00006 0.00006 -0.06778 D36 -1.83135 -0.00015 0.00000 -0.00131 -0.00131 -1.83266 D37 1.19674 0.00006 0.00000 -0.00059 -0.00059 1.19615 D38 -0.89826 -0.00003 0.00000 -0.00118 -0.00118 -0.89945 D39 -3.03656 0.00000 0.00000 -0.00093 -0.00093 -3.03749 D40 1.85431 0.00007 0.00000 0.00343 0.00343 1.85774 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.013609 0.001800 NO RMS Displacement 0.003959 0.001200 NO Predicted change in Energy=-1.522390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554520 -0.373392 -0.199997 2 6 0 -1.054608 0.912663 0.356840 3 6 0 0.192936 0.815413 1.143121 4 6 0 0.551264 -0.386062 1.739129 5 6 0 0.107140 -1.605248 1.182642 6 6 0 -0.679090 -1.553280 0.039169 7 6 0 -2.713411 -0.505139 -0.859495 8 6 0 -1.678185 2.086414 0.175736 9 1 0 1.274852 -0.403102 2.556769 10 1 0 0.494972 -2.548221 1.554912 11 1 0 -0.877068 -2.449337 -0.551949 12 1 0 -3.063561 -1.442929 -1.267115 13 1 0 -1.322587 3.018157 0.588377 14 1 0 0.605882 1.753552 1.518948 15 1 0 -3.396099 0.314340 -1.036524 16 1 0 -2.592751 2.197741 -0.386465 17 16 0 1.409585 0.377755 -0.761180 18 8 0 0.670170 -0.831208 -1.158569 19 8 0 2.765143 0.489441 -0.320371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487923 0.000000 3 C 2.504161 1.477857 0.000000 4 C 2.862638 2.485204 1.388225 0.000000 5 C 2.488026 2.893352 2.422504 1.411857 0.000000 6 C 1.488528 2.514519 2.754968 2.401257 1.388664 7 C 1.339896 2.498251 3.768445 4.174342 3.651858 8 C 2.491408 1.341394 2.460157 3.678013 4.222513 9 H 3.950441 3.463713 2.157249 1.091973 2.167241 10 H 3.465545 3.976719 3.402180 2.170722 1.085447 11 H 2.211867 3.487185 3.831026 3.397981 2.165630 12 H 2.135382 3.495989 4.638332 4.818862 4.010113 13 H 3.489689 2.135070 2.730683 4.052685 4.875771 14 H 3.485111 2.194269 1.091730 2.151606 3.412240 15 H 2.136391 2.789630 4.228841 4.876114 4.569705 16 H 2.779103 2.137711 3.465619 4.591189 4.920796 17 S 3.108869 2.758323 2.301769 2.751668 3.067100 18 O 2.465299 2.883125 2.869998 2.934101 2.529309 19 O 4.406638 3.902337 2.977300 3.147905 3.702937 6 7 8 9 10 6 C 0.000000 7 C 2.458589 0.000000 8 C 3.776800 2.976498 0.000000 9 H 3.388083 5.252381 4.537338 0.000000 10 H 2.160047 4.505248 5.301375 2.492682 0.000000 11 H 1.091573 2.691959 4.663084 4.299065 2.516175 12 H 2.721077 1.080838 4.056766 5.875811 4.674256 13 H 4.649060 4.055162 1.079290 4.725068 5.934835 14 H 3.843961 4.666517 2.670577 2.485105 4.303353 15 H 3.468034 1.081179 2.749737 5.936688 5.481809 16 H 4.232425 2.746611 1.079303 5.512292 5.985577 17 S 2.954998 4.217613 3.651253 3.411256 3.842152 18 O 1.943313 3.412387 3.975885 3.788489 3.215868 19 O 4.020537 5.594139 4.747590 3.360882 4.230573 11 12 13 14 15 11 H 0.000000 12 H 2.510990 0.000000 13 H 5.602884 5.135672 0.000000 14 H 4.914471 5.607536 2.486801 0.000000 15 H 3.770708 1.803260 3.774968 4.961615 0.000000 16 H 4.956438 3.775140 1.799088 3.749555 2.148288 17 S 3.642115 4.855914 4.032095 2.781679 4.813983 18 O 2.319542 3.785067 4.673383 3.722125 4.226313 19 O 4.685696 6.213226 4.891805 3.105395 6.205195 16 17 18 19 16 H 0.000000 17 S 4.412647 0.000000 18 O 4.518554 1.471817 0.000000 19 O 5.624028 1.429798 2.614499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559128 -0.377928 -0.178110 2 6 0 -1.052401 0.913724 0.359272 3 6 0 0.206859 0.824994 1.127681 4 6 0 0.575403 -0.370553 1.729354 5 6 0 0.124388 -1.595281 1.190867 6 6 0 -0.678895 -1.554685 0.058844 7 6 0 -2.727593 -0.516924 -0.818963 8 6 0 -1.679935 2.085130 0.176662 9 1 0 1.311145 -0.379302 2.536207 10 1 0 0.518799 -2.534380 1.566004 11 1 0 -0.884674 -2.456375 -0.520934 12 1 0 -3.082739 -1.458796 -1.212612 13 1 0 -1.319261 3.021006 0.575306 14 1 0 0.624318 1.766982 1.488600 15 1 0 -3.413772 0.300205 -0.993339 16 1 0 -2.602923 2.190340 -0.372809 17 16 0 1.395415 0.370913 -0.790465 18 8 0 0.651506 -0.842409 -1.165557 19 8 0 2.757280 0.488017 -0.371022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585625 0.9428696 0.8596900 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8002371476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000334 -0.000686 -0.000110 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644128500448E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024408 -0.000018762 -0.000012526 2 6 -0.000067901 0.000032053 0.000006423 3 6 0.000041038 0.000073948 -0.000058681 4 6 -0.000022964 -0.000151689 0.000088930 5 6 -0.000016898 0.000041537 0.000113828 6 6 0.000144701 0.000052770 -0.000196202 7 6 -0.000021613 -0.000006003 0.000048697 8 6 0.000000594 -0.000012868 0.000003921 9 1 -0.000008186 0.000003413 0.000008392 10 1 -0.000010706 -0.000003546 0.000004933 11 1 0.000013034 0.000002195 -0.000006023 12 1 0.000000131 0.000000017 -0.000000360 13 1 -0.000001087 0.000000464 0.000002580 14 1 -0.000000880 0.000025851 0.000024541 15 1 0.000000382 -0.000000076 0.000000438 16 1 0.000000228 -0.000000632 -0.000001841 17 16 0.000073714 0.000053606 -0.000111471 18 8 -0.000132979 -0.000087208 0.000064904 19 8 0.000033801 -0.000005069 0.000019517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196202 RMS 0.000056607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359153 RMS 0.000056483 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05406 -0.00076 0.00986 0.01079 0.01278 Eigenvalues --- 0.01712 0.01815 0.01936 0.01952 0.02064 Eigenvalues --- 0.02463 0.02886 0.04311 0.04419 0.04725 Eigenvalues --- 0.05143 0.07209 0.07774 0.08524 0.08540 Eigenvalues --- 0.08664 0.10160 0.10466 0.10681 0.10792 Eigenvalues --- 0.10929 0.13992 0.14441 0.14793 0.15821 Eigenvalues --- 0.18017 0.19894 0.25970 0.26207 0.26844 Eigenvalues --- 0.26920 0.27046 0.27593 0.27945 0.28100 Eigenvalues --- 0.28183 0.36834 0.37852 0.38963 0.45574 Eigenvalues --- 0.49914 0.56060 0.60226 0.73585 0.75674 Eigenvalues --- 0.77178 Eigenvectors required to have negative eigenvalues: R13 D15 D23 R18 D24 1 -0.76846 -0.20430 0.20354 0.19137 0.17084 D31 D17 D5 R8 D34 1 -0.17080 -0.16692 0.15448 -0.14530 -0.14142 RFO step: Lambda0=1.302617232D-07 Lambda=-7.59284539D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15567030 RMS(Int)= 0.01038742 Iteration 2 RMS(Cart)= 0.02003105 RMS(Int)= 0.00117938 Iteration 3 RMS(Cart)= 0.00021276 RMS(Int)= 0.00117377 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00117377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81177 0.00003 0.00000 -0.00026 -0.00141 2.81036 R2 2.81291 0.00002 0.00000 0.00104 0.00044 2.81335 R3 2.53204 -0.00001 0.00000 -0.00189 -0.00189 2.53015 R4 2.79274 0.00006 0.00000 -0.00096 -0.00138 2.79136 R5 2.53487 -0.00001 0.00000 0.00043 0.00043 2.53530 R6 2.62336 0.00012 0.00000 0.00183 0.00244 2.62581 R7 2.06307 0.00003 0.00000 -0.00049 -0.00049 2.06258 R8 2.66802 -0.00004 0.00000 -0.00344 -0.00227 2.66575 R9 2.06353 0.00000 0.00000 0.00079 0.00079 2.06432 R10 2.62420 0.00008 0.00000 0.00228 0.00279 2.62699 R11 2.05120 0.00000 0.00000 -0.00083 -0.00083 2.05037 R12 2.06277 0.00000 0.00000 -0.00070 -0.00070 2.06208 R13 3.67233 -0.00002 0.00000 -0.01369 -0.01369 3.65864 R14 2.04249 0.00000 0.00000 -0.00004 -0.00004 2.04245 R15 2.04313 0.00000 0.00000 0.00024 0.00024 2.04338 R16 2.03956 0.00000 0.00000 -0.00035 -0.00035 2.03922 R17 2.03959 0.00000 0.00000 -0.00020 -0.00020 2.03938 R18 2.78133 0.00007 0.00000 0.00570 0.00570 2.78703 R19 2.70193 0.00004 0.00000 0.00144 0.00144 2.70337 A1 2.01240 0.00003 0.00000 -0.00541 -0.01110 2.00130 A2 2.16491 -0.00002 0.00000 0.00328 0.00564 2.17055 A3 2.10576 -0.00001 0.00000 0.00147 0.00380 2.10956 A4 2.01070 0.00000 0.00000 -0.00383 -0.00916 2.00154 A5 2.15267 -0.00001 0.00000 -0.00271 -0.00029 2.15238 A6 2.11980 0.00000 0.00000 0.00669 0.00909 2.12889 A7 2.09817 -0.00004 0.00000 0.01681 0.01392 2.11209 A8 2.03299 0.00001 0.00000 -0.00516 -0.00363 2.02936 A9 2.09242 0.00001 0.00000 -0.00857 -0.00727 2.08515 A10 2.09088 -0.00001 0.00000 0.00377 0.00262 2.09350 A11 2.10136 0.00000 0.00000 -0.00336 -0.00281 2.09855 A12 2.08300 0.00001 0.00000 -0.00033 0.00031 2.08332 A13 2.06048 0.00004 0.00000 -0.00573 -0.00702 2.05346 A14 2.09741 -0.00001 0.00000 0.00422 0.00490 2.10231 A15 2.11439 -0.00003 0.00000 0.00311 0.00372 2.11811 A16 2.08857 -0.00006 0.00000 -0.01548 -0.01792 2.07065 A17 2.04542 0.00002 0.00000 0.00465 0.00593 2.05135 A18 1.58558 0.00007 0.00000 0.02637 0.02630 1.61188 A19 2.11517 0.00002 0.00000 0.00795 0.00907 2.12424 A20 1.69947 0.00012 0.00000 -0.00832 -0.00804 1.69142 A21 1.66813 -0.00012 0.00000 -0.00720 -0.00736 1.66077 A22 2.15452 0.00000 0.00000 0.00095 0.00095 2.15547 A23 2.15579 0.00000 0.00000 -0.00103 -0.00103 2.15476 A24 1.97287 0.00000 0.00000 0.00009 0.00009 1.97296 A25 2.15390 0.00000 0.00000 0.00099 0.00098 2.15489 A26 2.15856 0.00000 0.00000 -0.00102 -0.00102 2.15753 A27 1.97066 0.00000 0.00000 0.00006 0.00006 1.97071 A28 2.24427 -0.00002 0.00000 -0.00741 -0.00741 2.23686 A29 2.08014 0.00036 0.00000 -0.00596 -0.00596 2.07419 D1 -0.06781 -0.00003 0.00000 -0.20742 -0.20683 -0.27465 D2 3.07869 -0.00001 0.00000 -0.24077 -0.24031 2.83837 D3 3.05811 -0.00006 0.00000 -0.25524 -0.25481 2.80330 D4 -0.07857 -0.00004 0.00000 -0.28858 -0.28829 -0.36686 D5 0.53055 0.00006 0.00000 0.15029 0.15003 0.68059 D6 -2.88492 -0.00003 0.00000 0.14034 0.14040 -2.74452 D7 -1.19699 -0.00012 0.00000 0.14626 0.14642 -1.05057 D8 -2.59595 0.00008 0.00000 0.19633 0.19615 -2.39980 D9 0.27176 0.00000 0.00000 0.18637 0.18651 0.45827 D10 1.95969 -0.00009 0.00000 0.19230 0.19254 2.15222 D11 3.13261 0.00001 0.00000 0.01028 0.01059 -3.13999 D12 -0.01216 0.00001 0.00000 0.01103 0.01134 -0.00082 D13 -0.02545 -0.00001 0.00000 -0.04003 -0.04034 -0.06579 D14 3.11297 -0.00001 0.00000 -0.03927 -0.03958 3.07339 D15 -0.41662 -0.00002 0.00000 0.15493 0.15491 -0.26171 D16 3.08929 0.00002 0.00000 0.14792 0.14758 -3.04631 D17 2.72016 -0.00004 0.00000 0.18756 0.18787 2.90803 D18 -0.05711 0.00000 0.00000 0.18054 0.18054 0.12343 D19 3.12919 -0.00001 0.00000 0.00346 0.00370 3.13289 D20 0.00096 -0.00001 0.00000 0.00178 0.00202 0.00298 D21 -0.00720 0.00001 0.00000 -0.03188 -0.03212 -0.03931 D22 -3.13542 0.00001 0.00000 -0.03355 -0.03379 3.11397 D23 0.47012 0.00003 0.00000 -0.02189 -0.02280 0.44732 D24 -2.80748 0.00004 0.00000 -0.02124 -0.02169 -2.82917 D25 -3.04817 -0.00001 0.00000 -0.01368 -0.01429 -3.06247 D26 -0.04259 0.00000 0.00000 -0.01303 -0.01318 -0.05577 D27 0.00447 0.00001 0.00000 -0.04533 -0.04537 -0.04089 D28 2.98975 0.00003 0.00000 -0.03364 -0.03324 2.95651 D29 -3.00254 0.00000 0.00000 -0.04573 -0.04622 -3.04877 D30 -0.01727 0.00002 0.00000 -0.03404 -0.03410 -0.05137 D31 -0.51076 -0.00005 0.00000 -0.01641 -0.01559 -0.52634 D32 2.91590 0.00004 0.00000 -0.00532 -0.00478 2.91112 D33 1.15102 0.00009 0.00000 0.00664 0.00701 1.15803 D34 2.78875 -0.00007 0.00000 -0.02832 -0.02793 2.76082 D35 -0.06778 0.00002 0.00000 -0.01722 -0.01712 -0.08490 D36 -1.83266 0.00007 0.00000 -0.00526 -0.00533 -1.83799 D37 1.19615 -0.00001 0.00000 0.03927 0.03802 1.23417 D38 -0.89945 0.00003 0.00000 0.05155 0.05280 -0.84665 D39 -3.03749 0.00001 0.00000 0.04658 0.04657 -2.99092 D40 1.85774 -0.00002 0.00000 -0.04856 -0.04856 1.80918 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.588111 0.001800 NO RMS Displacement 0.168390 0.001200 NO Predicted change in Energy=-2.285490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575561 -0.382095 -0.192190 2 6 0 -1.042668 0.910218 0.315407 3 6 0 0.145272 0.788643 1.184845 4 6 0 0.509572 -0.435436 1.732268 5 6 0 0.133661 -1.633893 1.090130 6 6 0 -0.642179 -1.534257 -0.059062 7 6 0 -2.815254 -0.553711 -0.667959 8 6 0 -1.566845 2.101879 -0.008841 9 1 0 1.190449 -0.475670 2.585561 10 1 0 0.552594 -2.582928 1.408042 11 1 0 -0.793928 -2.385847 -0.724264 12 1 0 -3.188669 -1.500285 -1.032279 13 1 0 -1.186913 3.040461 0.364236 14 1 0 0.502685 1.710931 1.646307 15 1 0 -3.547029 0.240294 -0.725309 16 1 0 -2.418163 2.222637 -0.661020 17 16 0 1.424675 0.483762 -0.637060 18 8 0 0.695087 -0.682007 -1.169808 19 8 0 2.763276 0.534863 -0.135026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487179 0.000000 3 C 2.495620 1.477127 0.000000 4 C 2.837986 2.495542 1.389516 0.000000 5 C 2.476446 2.907997 2.424415 1.410656 0.000000 6 C 1.488759 2.505210 2.750136 2.396414 1.390143 7 C 1.338898 2.500432 3.741592 4.102383 3.599135 8 C 2.490747 1.341623 2.465931 3.712268 4.249171 9 H 3.921156 3.472909 2.157055 1.092392 2.166702 10 H 3.454483 3.992591 3.403413 2.172256 1.085007 11 H 2.215644 3.465088 3.821542 3.396729 2.172069 12 H 2.134998 3.497443 4.611940 4.738524 3.944660 13 H 3.489204 2.135679 2.742043 4.102613 4.911255 14 H 3.475620 2.191016 1.091470 2.148099 3.410772 15 H 2.135011 2.793513 4.193145 4.790857 4.511749 16 H 2.777482 2.137250 3.469114 4.622208 4.944811 17 S 3.154209 2.678962 2.247034 2.701121 3.022311 18 O 2.490287 2.785827 2.830106 2.918435 2.515673 19 O 4.435041 3.850843 2.942858 3.083416 3.622070 6 7 8 9 10 6 C 0.000000 7 C 2.460586 0.000000 8 C 3.752202 3.007511 0.000000 9 H 3.387206 5.161118 4.580103 0.000000 10 H 2.163235 4.446336 5.333572 2.496787 0.000000 11 H 1.091204 2.728673 4.609655 4.305981 2.529564 12 H 2.726338 1.080819 4.080849 5.771938 4.596121 13 H 4.626442 4.078602 1.079106 4.790544 5.978120 14 H 3.840605 4.636071 2.678676 2.477184 4.300754 15 H 3.468584 1.081308 2.810686 5.823930 5.415596 16 H 4.198896 2.804610 1.079195 5.553667 6.016632 17 S 2.945907 4.365124 3.458635 3.370558 3.787816 18 O 1.936070 3.548353 3.770173 3.793515 3.206106 19 O 3.985492 5.708678 4.606670 3.300994 4.121746 11 12 13 14 15 11 H 0.000000 12 H 2.571746 0.000000 13 H 5.548341 5.155159 0.000000 14 H 4.907586 5.577887 2.503217 0.000000 15 H 3.804758 1.803405 3.820759 4.918081 0.000000 16 H 4.886743 3.819903 1.798878 3.757253 2.282138 17 S 3.628286 5.037418 3.789419 2.751323 4.978444 18 O 2.306241 3.971404 4.444320 3.700497 4.363916 19 O 4.640199 6.353939 4.704389 3.109109 6.344695 16 17 18 19 16 H 0.000000 17 S 4.218017 0.000000 18 O 4.288140 1.474834 0.000000 19 O 5.474720 1.430560 2.613226 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609504 -0.305602 -0.177006 2 6 0 -0.982636 0.908497 0.410109 3 6 0 0.234239 0.650484 1.206695 4 6 0 0.553214 -0.633609 1.631093 5 6 0 0.082191 -1.750923 0.910192 6 6 0 -0.737379 -1.512127 -0.186976 7 6 0 -2.876901 -0.370546 -0.603779 8 6 0 -1.452929 2.149434 0.212998 9 1 0 1.268189 -0.782818 2.443416 10 1 0 0.460874 -2.744427 1.126497 11 1 0 -0.966343 -2.294059 -0.912844 12 1 0 -3.318859 -1.261360 -1.027212 13 1 0 -1.004529 3.031200 0.644156 14 1 0 0.663210 1.509590 1.725567 15 1 0 -3.564696 0.462579 -0.558312 16 1 0 -2.324392 2.370307 -0.384019 17 16 0 1.411803 0.437515 -0.695186 18 8 0 0.594741 -0.638240 -1.287043 19 8 0 2.772248 0.375127 -0.257237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6186315 0.9591504 0.8510160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7838468350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998108 -0.056554 -0.005464 0.023492 Ang= -7.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.735051250376E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378477 -0.000432661 0.000600185 2 6 -0.003141959 0.001421100 0.000020634 3 6 0.000937546 0.003004618 -0.000807661 4 6 -0.000596422 -0.005638615 0.002930588 5 6 0.000366379 0.001513127 0.003400850 6 6 0.002910784 0.001018605 -0.005226716 7 6 0.000720341 0.000720750 -0.000848585 8 6 -0.000546576 -0.000915256 0.000932571 9 1 0.000046921 0.000017135 -0.000055350 10 1 0.000048825 0.000021619 0.000003669 11 1 -0.000451694 -0.000196786 0.000430360 12 1 -0.000000474 -0.000034939 0.000105243 13 1 0.000008274 0.000040115 0.000022412 14 1 0.000214053 0.000806229 0.000370739 15 1 0.000143641 0.000070474 -0.000079541 16 1 -0.000079803 -0.000152703 0.000021842 17 16 0.002844525 0.002920005 -0.003461982 18 8 -0.003318817 -0.004089379 0.001244798 19 8 0.001272933 -0.000093438 0.000395946 ------------------------------------------------------------------- Cartesian Forces: Max 0.005638615 RMS 0.001783166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013919993 RMS 0.002108449 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05406 0.00205 0.00989 0.01079 0.01278 Eigenvalues --- 0.01713 0.01825 0.01938 0.01952 0.02064 Eigenvalues --- 0.02468 0.02888 0.04310 0.04419 0.04724 Eigenvalues --- 0.05143 0.07208 0.07773 0.08524 0.08544 Eigenvalues --- 0.08669 0.10161 0.10472 0.10681 0.10792 Eigenvalues --- 0.10934 0.13974 0.14425 0.14759 0.15793 Eigenvalues --- 0.18016 0.19868 0.25962 0.26219 0.26844 Eigenvalues --- 0.26921 0.27056 0.27611 0.27945 0.28100 Eigenvalues --- 0.28199 0.36817 0.37842 0.38897 0.45558 Eigenvalues --- 0.49929 0.56028 0.60262 0.73883 0.75677 Eigenvalues --- 0.77203 Eigenvectors required to have negative eigenvalues: R13 D23 D15 R18 D24 1 -0.76877 0.20482 -0.19840 0.19145 0.17201 D31 D17 D5 R8 D34 1 -0.16950 -0.15996 0.15961 -0.14558 -0.14042 RFO step: Lambda0=1.286213303D-05 Lambda=-1.49852980D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09932690 RMS(Int)= 0.00200839 Iteration 2 RMS(Cart)= 0.00366450 RMS(Int)= 0.00036945 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00036944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81036 0.00043 0.00000 0.00206 0.00170 2.81207 R2 2.81335 0.00153 0.00000 0.00093 0.00073 2.81408 R3 2.53015 -0.00060 0.00000 0.00083 0.00083 2.53098 R4 2.79136 0.00259 0.00000 0.00140 0.00128 2.79265 R5 2.53530 -0.00091 0.00000 -0.00071 -0.00071 2.53459 R6 2.62581 0.00452 0.00000 -0.00434 -0.00416 2.62164 R7 2.06258 0.00091 0.00000 -0.00013 -0.00013 2.06245 R8 2.66575 -0.00133 0.00000 0.00366 0.00402 2.66977 R9 2.06432 -0.00001 0.00000 -0.00075 -0.00075 2.06357 R10 2.62699 0.00303 0.00000 -0.00311 -0.00294 2.62405 R11 2.05037 0.00000 0.00000 0.00045 0.00045 2.05082 R12 2.06208 -0.00005 0.00000 -0.00016 -0.00016 2.06192 R13 3.65864 0.00104 0.00000 0.00593 0.00593 3.66458 R14 2.04245 0.00000 0.00000 -0.00008 -0.00008 2.04237 R15 2.04338 -0.00004 0.00000 -0.00021 -0.00021 2.04316 R16 2.03922 0.00005 0.00000 0.00018 0.00018 2.03939 R17 2.03938 0.00003 0.00000 0.00020 0.00020 2.03958 R18 2.78703 0.00316 0.00000 -0.00748 -0.00748 2.77955 R19 2.70337 0.00133 0.00000 -0.00302 -0.00302 2.70035 A1 2.00130 0.00142 0.00000 0.01142 0.00967 2.01097 A2 2.17055 -0.00148 0.00000 -0.00705 -0.00628 2.16427 A3 2.10956 0.00003 0.00000 -0.00313 -0.00237 2.10720 A4 2.00154 -0.00019 0.00000 0.00848 0.00681 2.00836 A5 2.15238 -0.00052 0.00000 -0.00233 -0.00159 2.15079 A6 2.12889 0.00072 0.00000 -0.00562 -0.00488 2.12401 A7 2.11209 -0.00121 0.00000 -0.00730 -0.00817 2.10392 A8 2.02936 0.00045 0.00000 0.00304 0.00347 2.03283 A9 2.08515 0.00045 0.00000 0.00714 0.00757 2.09272 A10 2.09350 -0.00003 0.00000 0.00028 -0.00014 2.09335 A11 2.09855 0.00011 0.00000 0.00183 0.00203 2.10058 A12 2.08332 -0.00002 0.00000 -0.00228 -0.00205 2.08126 A13 2.05346 0.00135 0.00000 0.00650 0.00606 2.05951 A14 2.10231 -0.00045 0.00000 -0.00544 -0.00523 2.09708 A15 2.11811 -0.00079 0.00000 -0.00271 -0.00253 2.11559 A16 2.07065 -0.00206 0.00000 0.00666 0.00586 2.07650 A17 2.05135 0.00071 0.00000 -0.00319 -0.00277 2.04858 A18 1.61188 0.00284 0.00000 -0.00765 -0.00769 1.60418 A19 2.12424 0.00070 0.00000 -0.00384 -0.00346 2.12078 A20 1.69142 0.00358 0.00000 0.01165 0.01172 1.70314 A21 1.66077 -0.00415 0.00000 -0.00309 -0.00313 1.65764 A22 2.15547 0.00003 0.00000 -0.00052 -0.00052 2.15495 A23 2.15476 -0.00012 0.00000 0.00027 0.00027 2.15503 A24 1.97296 0.00010 0.00000 0.00025 0.00025 1.97320 A25 2.15489 0.00011 0.00000 -0.00050 -0.00050 2.15439 A26 2.15753 -0.00021 0.00000 0.00008 0.00008 2.15761 A27 1.97071 0.00010 0.00000 0.00040 0.00040 1.97111 A28 2.23686 -0.00042 0.00000 0.01071 0.01071 2.24757 A29 2.07419 0.01392 0.00000 0.01435 0.01435 2.08854 D1 -0.27465 -0.00010 0.00000 0.11386 0.11406 -0.16058 D2 2.83837 0.00045 0.00000 0.13459 0.13479 2.97317 D3 2.80330 -0.00064 0.00000 0.13617 0.13633 2.93963 D4 -0.36686 -0.00010 0.00000 0.15689 0.15706 -0.20980 D5 0.68059 0.00065 0.00000 -0.08149 -0.08148 0.59911 D6 -2.74452 -0.00165 0.00000 -0.08354 -0.08348 -2.82800 D7 -1.05057 -0.00478 0.00000 -0.09143 -0.09136 -1.14193 D8 -2.39980 0.00124 0.00000 -0.10276 -0.10277 -2.50258 D9 0.45827 -0.00107 0.00000 -0.10481 -0.10477 0.35350 D10 2.15222 -0.00419 0.00000 -0.11270 -0.11265 2.03957 D11 -3.13999 0.00036 0.00000 -0.00335 -0.00321 3.13998 D12 -0.00082 0.00038 0.00000 -0.00393 -0.00379 -0.00461 D13 -0.06579 -0.00018 0.00000 0.02076 0.02062 -0.04517 D14 3.07339 -0.00015 0.00000 0.02018 0.02004 3.09343 D15 -0.26171 -0.00076 0.00000 -0.08435 -0.08420 -0.34592 D16 -3.04631 0.00010 0.00000 -0.09466 -0.09466 -3.14097 D17 2.90803 -0.00127 0.00000 -0.10482 -0.10464 2.80338 D18 0.12343 -0.00041 0.00000 -0.11513 -0.11510 0.00834 D19 3.13289 -0.00029 0.00000 -0.00317 -0.00309 3.12979 D20 0.00298 -0.00022 0.00000 -0.00090 -0.00082 0.00216 D21 -0.03931 0.00028 0.00000 0.01925 0.01917 -0.02015 D22 3.11397 0.00035 0.00000 0.02152 0.02144 3.13541 D23 0.44732 0.00036 0.00000 0.00723 0.00698 0.45430 D24 -2.82917 0.00093 0.00000 0.00554 0.00539 -2.82378 D25 -3.06247 -0.00054 0.00000 0.01692 0.01682 -3.04564 D26 -0.05577 0.00002 0.00000 0.01523 0.01523 -0.04054 D27 -0.04089 0.00076 0.00000 0.03361 0.03356 -0.00733 D28 2.95651 0.00148 0.00000 0.02070 0.02080 2.97731 D29 -3.04877 0.00018 0.00000 0.03496 0.03482 -3.01394 D30 -0.05137 0.00091 0.00000 0.02206 0.02207 -0.02930 D31 -0.52634 -0.00090 0.00000 0.00246 0.00268 -0.52366 D32 2.91112 0.00153 0.00000 0.00438 0.00456 2.91568 D33 1.15803 0.00401 0.00000 0.00142 0.00155 1.15958 D34 2.76082 -0.00167 0.00000 0.01572 0.01581 2.77663 D35 -0.08490 0.00077 0.00000 0.01764 0.01769 -0.06721 D36 -1.83799 0.00325 0.00000 0.01468 0.01467 -1.82331 D37 1.23417 -0.00049 0.00000 -0.02793 -0.02837 1.20580 D38 -0.84665 0.00072 0.00000 -0.03478 -0.03436 -0.88101 D39 -2.99092 0.00018 0.00000 -0.03238 -0.03236 -3.02328 D40 1.80918 0.00010 0.00000 0.02535 0.02535 1.83452 Item Value Threshold Converged? Maximum Force 0.013920 0.000450 NO RMS Force 0.002108 0.000300 NO Maximum Displacement 0.333021 0.001800 NO RMS Displacement 0.099696 0.001200 NO Predicted change in Energy=-8.791217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559878 -0.376183 -0.197368 2 6 0 -1.051067 0.912958 0.344493 3 6 0 0.166252 0.806018 1.175522 4 6 0 0.526210 -0.406237 1.746055 5 6 0 0.113388 -1.617501 1.147413 6 6 0 -0.658037 -1.545460 -0.004925 7 6 0 -2.757471 -0.523816 -0.778574 8 6 0 -1.635556 2.095047 0.099582 9 1 0 1.230652 -0.436145 2.579911 10 1 0 0.515113 -2.563073 1.497085 11 1 0 -0.833995 -2.422874 -0.629206 12 1 0 -3.117868 -1.464300 -1.170599 13 1 0 -1.275580 3.030604 0.499365 14 1 0 0.558982 1.738201 1.585348 15 1 0 -3.464419 0.284940 -0.901536 16 1 0 -2.521075 2.209666 -0.506726 17 16 0 1.433100 0.414557 -0.734877 18 8 0 0.690848 -0.779018 -1.168372 19 8 0 2.780464 0.510175 -0.268612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488081 0.000000 3 C 2.502389 1.477806 0.000000 4 C 2.851238 2.488464 1.387314 0.000000 5 C 2.479743 2.898941 2.424259 1.412783 0.000000 6 C 1.489147 2.514037 2.757237 2.401292 1.388586 7 C 1.339338 2.497481 3.759668 4.143687 3.625935 8 C 2.490158 1.341247 2.462875 3.693309 4.235537 9 H 3.937503 3.467480 2.155975 1.091993 2.167010 10 H 3.458214 3.982986 3.402335 2.171187 1.085246 11 H 2.214122 3.481808 3.831877 3.399831 2.168533 12 H 2.135068 3.495501 4.630775 4.785988 3.979657 13 H 3.488905 2.135138 2.735845 4.075850 4.894290 14 H 3.484001 2.193857 1.091403 2.150701 3.413368 15 H 2.135466 2.787698 4.215147 4.838655 4.540724 16 H 2.776008 2.137042 3.467262 4.604771 4.931914 17 S 3.141990 2.754002 2.325461 2.766075 3.068211 18 O 2.484128 2.861086 2.877739 2.942781 2.529699 19 O 4.430494 3.901124 3.001192 3.159170 3.693972 6 7 8 9 10 6 C 0.000000 7 C 2.459656 0.000000 8 C 3.770910 2.981325 0.000000 9 H 3.388083 5.214617 4.557863 0.000000 10 H 2.160521 4.477387 5.317563 2.491652 0.000000 11 H 1.091120 2.707119 4.645993 4.302127 2.522075 12 H 2.723261 1.080778 4.059503 5.833786 4.639223 13 H 4.645000 4.057466 1.079201 4.756913 5.957453 14 H 3.846107 4.658725 2.674106 2.483561 4.302403 15 H 3.468437 1.081195 2.761062 5.889323 5.449884 16 H 4.221811 2.757120 1.079300 5.532007 6.001061 17 S 2.957592 4.294571 3.596807 3.428192 3.832836 18 O 1.939210 3.479652 3.908979 3.802444 3.212226 19 O 4.014780 5.656671 4.706233 3.378095 4.206466 11 12 13 14 15 11 H 0.000000 12 H 2.535360 0.000000 13 H 5.586510 5.136825 0.000000 14 H 4.915200 5.600937 2.493047 0.000000 15 H 3.784912 1.803423 3.780504 4.948163 0.000000 16 H 4.931701 3.780863 1.799281 3.753106 2.179529 17 S 3.633442 4.942800 3.962828 2.810616 4.902068 18 O 2.306103 3.869876 4.600153 3.733197 4.297611 19 O 4.668739 6.285098 4.836719 3.143278 6.280915 16 17 18 19 16 H 0.000000 17 S 4.348559 0.000000 18 O 4.436943 1.470876 0.000000 19 O 5.572368 1.428964 2.614973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578210 -0.348755 -0.191675 2 6 0 -1.034027 0.911533 0.382716 3 6 0 0.195164 0.753284 1.187673 4 6 0 0.540373 -0.483994 1.711710 5 6 0 0.092732 -1.666477 1.081386 6 6 0 -0.697028 -1.541266 -0.053855 7 6 0 -2.788489 -0.453527 -0.755655 8 6 0 -1.598625 2.112335 0.187147 9 1 0 1.258480 -0.555271 2.531278 10 1 0 0.481249 -2.630798 1.392671 11 1 0 -0.901570 -2.393959 -0.703178 12 1 0 -3.174639 -1.373283 -1.171610 13 1 0 -1.212862 3.026918 0.610702 14 1 0 0.613778 1.663520 1.620562 15 1 0 -3.480942 0.372601 -0.839340 16 1 0 -2.492066 2.264309 -0.398991 17 16 0 1.420357 0.400258 -0.757075 18 8 0 0.646640 -0.763519 -1.215837 19 8 0 2.777299 0.453901 -0.312362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5716532 0.9407471 0.8517660 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6520922054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999342 0.032539 0.007320 -0.014257 Ang= 4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.655820731782E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088570 -0.000043488 0.000190283 2 6 0.000929467 -0.000351392 -0.000064558 3 6 -0.000181546 -0.000380920 -0.000029127 4 6 0.000027000 0.000768277 -0.000232971 5 6 0.000035098 -0.000179722 -0.000557128 6 6 -0.000450381 0.000111258 0.000782007 7 6 0.000146964 -0.000006939 -0.000555176 8 6 -0.000282029 0.000122135 0.000330764 9 1 0.000021352 0.000002013 -0.000002614 10 1 0.000007024 -0.000005316 -0.000001549 11 1 -0.000132354 -0.000076144 0.000112879 12 1 -0.000009481 0.000001011 -0.000001002 13 1 0.000009839 -0.000005451 -0.000017452 14 1 0.000135940 -0.000063260 -0.000262141 15 1 -0.000025149 -0.000019953 -0.000004271 16 1 0.000008137 0.000039620 0.000017797 17 16 -0.000715355 -0.000330679 0.000615751 18 8 0.000581319 0.000397614 -0.000258042 19 8 -0.000194415 0.000021334 -0.000063453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929467 RMS 0.000305003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631022 RMS 0.000390019 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05384 0.00073 0.00988 0.01079 0.01279 Eigenvalues --- 0.01713 0.01828 0.01940 0.01950 0.02065 Eigenvalues --- 0.02477 0.02891 0.04310 0.04418 0.04721 Eigenvalues --- 0.05145 0.07214 0.07772 0.08524 0.08549 Eigenvalues --- 0.08675 0.10164 0.10472 0.10681 0.10792 Eigenvalues --- 0.10936 0.13994 0.14445 0.14791 0.15826 Eigenvalues --- 0.18045 0.19894 0.25970 0.26246 0.26845 Eigenvalues --- 0.26927 0.27086 0.27649 0.27945 0.28101 Eigenvalues --- 0.28233 0.36833 0.37854 0.38954 0.45575 Eigenvalues --- 0.49964 0.56064 0.60349 0.74213 0.75707 Eigenvalues --- 0.77233 Eigenvectors required to have negative eigenvalues: R13 D23 D15 R18 D24 1 -0.76768 0.20418 -0.20155 0.19227 0.17111 D31 D17 D5 R8 D34 1 -0.16942 -0.16320 0.15613 -0.14591 -0.13995 RFO step: Lambda0=1.473412647D-07 Lambda=-5.54579395D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12729835 RMS(Int)= 0.00650978 Iteration 2 RMS(Cart)= 0.01146187 RMS(Int)= 0.00089507 Iteration 3 RMS(Cart)= 0.00007929 RMS(Int)= 0.00089394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81207 0.00004 0.00000 -0.00001 -0.00086 2.81121 R2 2.81408 -0.00036 0.00000 -0.00400 -0.00443 2.80965 R3 2.53098 0.00015 0.00000 0.00236 0.00236 2.53335 R4 2.79265 -0.00048 0.00000 -0.00068 -0.00098 2.79167 R5 2.53459 0.00019 0.00000 0.00121 0.00121 2.53580 R6 2.62164 -0.00062 0.00000 0.00401 0.00447 2.62612 R7 2.06245 -0.00010 0.00000 0.00187 0.00187 2.06432 R8 2.66977 0.00018 0.00000 -0.00390 -0.00305 2.66673 R9 2.06357 0.00001 0.00000 0.00002 0.00002 2.06359 R10 2.62405 -0.00039 0.00000 -0.00109 -0.00073 2.62332 R11 2.05082 0.00001 0.00000 0.00099 0.00099 2.05181 R12 2.06192 0.00002 0.00000 0.00206 0.00206 2.06398 R13 3.66458 -0.00037 0.00000 0.03526 0.03526 3.69984 R14 2.04237 0.00000 0.00000 0.00032 0.00032 2.04269 R15 2.04316 0.00000 0.00000 -0.00013 -0.00013 2.04303 R16 2.03939 -0.00001 0.00000 0.00039 0.00039 2.03978 R17 2.03958 -0.00001 0.00000 -0.00019 -0.00019 2.03939 R18 2.77955 -0.00055 0.00000 0.00344 0.00344 2.78299 R19 2.70035 -0.00020 0.00000 0.00439 0.00439 2.70474 A1 2.01097 -0.00035 0.00000 0.00267 -0.00174 2.00923 A2 2.16427 0.00036 0.00000 0.00330 0.00498 2.16925 A3 2.10720 0.00000 0.00000 -0.00420 -0.00252 2.10468 A4 2.00836 0.00018 0.00000 0.00799 0.00394 2.01229 A5 2.15079 0.00004 0.00000 0.00299 0.00485 2.15564 A6 2.12401 -0.00023 0.00000 -0.01079 -0.00894 2.11507 A7 2.10392 0.00013 0.00000 -0.01026 -0.01273 2.09119 A8 2.03283 -0.00005 0.00000 -0.00097 -0.00012 2.03271 A9 2.09272 -0.00004 0.00000 -0.00316 -0.00260 2.09011 A10 2.09335 -0.00006 0.00000 -0.00587 -0.00654 2.08682 A11 2.10058 0.00001 0.00000 0.00165 0.00197 2.10256 A12 2.08126 0.00004 0.00000 0.00436 0.00475 2.08602 A13 2.05951 -0.00015 0.00000 0.00200 0.00126 2.06077 A14 2.09708 0.00003 0.00000 0.00112 0.00156 2.09864 A15 2.11559 0.00010 0.00000 -0.00223 -0.00190 2.11369 A16 2.07650 0.00041 0.00000 0.02863 0.02654 2.10305 A17 2.04858 -0.00009 0.00000 -0.00647 -0.00561 2.04297 A18 1.60418 -0.00068 0.00000 -0.04340 -0.04320 1.56098 A19 2.12078 -0.00020 0.00000 -0.01261 -0.01200 2.10878 A20 1.70314 -0.00048 0.00000 -0.01230 -0.01157 1.69157 A21 1.65764 0.00077 0.00000 0.02221 0.02197 1.67960 A22 2.15495 -0.00001 0.00000 -0.00106 -0.00106 2.15389 A23 2.15503 0.00004 0.00000 0.00212 0.00212 2.15714 A24 1.97320 -0.00003 0.00000 -0.00106 -0.00106 1.97215 A25 2.15439 -0.00003 0.00000 -0.00122 -0.00122 2.15317 A26 2.15761 0.00006 0.00000 0.00274 0.00274 2.16035 A27 1.97111 -0.00003 0.00000 -0.00149 -0.00149 1.96962 A28 2.24757 0.00009 0.00000 -0.00999 -0.00999 2.23758 A29 2.08854 -0.00263 0.00000 -0.02745 -0.02745 2.06108 D1 -0.16058 0.00026 0.00000 0.18316 0.18297 0.02238 D2 2.97317 0.00023 0.00000 0.21108 0.21094 -3.09907 D3 2.93963 0.00043 0.00000 0.23185 0.23193 -3.11163 D4 -0.20980 0.00040 0.00000 0.25976 0.25991 0.05010 D5 0.59911 -0.00030 0.00000 -0.13732 -0.13755 0.46156 D6 -2.82800 0.00009 0.00000 -0.10395 -0.10369 -2.93169 D7 -1.14193 0.00059 0.00000 -0.10224 -0.10177 -1.24370 D8 -2.50258 -0.00047 0.00000 -0.18446 -0.18474 -2.68731 D9 0.35350 -0.00008 0.00000 -0.15109 -0.15088 0.20262 D10 2.03957 0.00042 0.00000 -0.14938 -0.14895 1.89062 D11 3.13998 -0.00008 0.00000 -0.01516 -0.01523 3.12475 D12 -0.00461 -0.00009 0.00000 -0.01507 -0.01513 -0.01975 D13 -0.04517 0.00009 0.00000 0.03625 0.03631 -0.00886 D14 3.09343 0.00007 0.00000 0.03634 0.03640 3.12982 D15 -0.34592 -0.00008 0.00000 -0.14020 -0.14040 -0.48632 D16 -3.14097 -0.00022 0.00000 -0.09491 -0.09527 3.04695 D17 2.80338 -0.00005 0.00000 -0.16771 -0.16774 2.63565 D18 0.00834 -0.00020 0.00000 -0.12242 -0.12260 -0.11426 D19 3.12979 0.00003 0.00000 -0.00313 -0.00304 3.12675 D20 0.00216 0.00002 0.00000 -0.00613 -0.00604 -0.00388 D21 -0.02015 0.00000 0.00000 0.02667 0.02659 0.00644 D22 3.13541 -0.00001 0.00000 0.02367 0.02358 -3.12419 D23 0.45430 -0.00002 0.00000 0.03635 0.03545 0.48975 D24 -2.82378 -0.00016 0.00000 0.03780 0.03744 -2.78634 D25 -3.04564 0.00012 0.00000 -0.01013 -0.01079 -3.05643 D26 -0.04054 -0.00001 0.00000 -0.00868 -0.00879 -0.04933 D27 -0.00733 -0.00011 0.00000 0.01508 0.01519 0.00786 D28 2.97731 -0.00028 0.00000 0.02112 0.02165 2.99896 D29 -3.01394 0.00002 0.00000 0.01384 0.01342 -3.00053 D30 -0.02930 -0.00014 0.00000 0.01989 0.01988 -0.00942 D31 -0.52366 0.00017 0.00000 0.03107 0.03201 -0.49165 D32 2.91568 -0.00026 0.00000 -0.00517 -0.00454 2.91114 D33 1.15958 -0.00082 0.00000 -0.02067 -0.02039 1.13919 D34 2.77663 0.00034 0.00000 0.02464 0.02516 2.80179 D35 -0.06721 -0.00009 0.00000 -0.01160 -0.01140 -0.07861 D36 -1.82331 -0.00065 0.00000 -0.02711 -0.02725 -1.85056 D37 1.20580 -0.00009 0.00000 -0.01688 -0.01735 1.18845 D38 -0.88101 -0.00033 0.00000 -0.03708 -0.03656 -0.91757 D39 -3.02328 -0.00019 0.00000 -0.02658 -0.02663 -3.04991 D40 1.83452 0.00000 0.00000 0.04832 0.04832 1.88284 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.494363 0.001800 NO RMS Displacement 0.135313 0.001200 NO Predicted change in Energy=-3.901440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551872 -0.371824 -0.204816 2 6 0 -1.054465 0.910199 0.362664 3 6 0 0.221371 0.820415 1.101962 4 6 0 0.575725 -0.369277 1.726687 5 6 0 0.100321 -1.594346 1.212296 6 6 0 -0.705150 -1.559792 0.082198 7 6 0 -2.670307 -0.491398 -0.934190 8 6 0 -1.709872 2.075393 0.246800 9 1 0 1.315000 -0.373828 2.530382 10 1 0 0.473383 -2.534658 1.606679 11 1 0 -0.922131 -2.471636 -0.478500 12 1 0 -3.010739 -1.428168 -1.352535 13 1 0 -1.353389 3.001786 0.670867 14 1 0 0.650948 1.763325 1.447950 15 1 0 -3.326564 0.336697 -1.163142 16 1 0 -2.651039 2.185657 -0.269646 17 16 0 1.373970 0.355252 -0.770662 18 8 0 0.648926 -0.868706 -1.151548 19 8 0 2.735948 0.482465 -0.349465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487626 0.000000 3 C 2.504695 1.477288 0.000000 4 C 2.873566 2.480954 1.389681 0.000000 5 C 2.496499 2.885853 2.420309 1.411170 0.000000 6 C 1.486803 2.510286 2.750226 2.400481 1.388200 7 C 1.340589 2.501449 3.772078 4.199036 3.674271 8 C 2.493550 1.341887 2.456821 3.659293 4.204279 9 H 3.962357 3.458626 2.159311 1.092005 2.168516 10 H 3.472899 3.968492 3.402170 2.171118 1.085772 11 H 2.209228 3.487388 3.826625 3.395046 2.161906 12 H 2.135747 3.498125 4.639744 4.844129 4.035426 13 H 3.491054 2.135201 2.724719 4.024960 4.850860 14 H 3.484669 2.194106 1.092393 2.152056 3.410671 15 H 2.137737 2.796323 4.237042 4.906869 4.595124 16 H 2.784435 2.139079 3.463515 4.574389 4.904544 17 S 3.067470 2.736729 2.247572 2.720090 3.058632 18 O 2.446774 2.891173 2.848551 2.922161 2.532840 19 O 4.374488 3.880376 2.923004 3.114874 3.701186 6 7 8 9 10 6 C 0.000000 7 C 2.456899 0.000000 8 C 3.775067 2.984223 0.000000 9 H 3.388381 5.282022 4.512570 0.000000 10 H 2.159479 4.529207 5.279057 2.496143 0.000000 11 H 1.092210 2.680506 4.671410 4.296386 2.509862 12 H 2.718736 1.080947 4.065104 5.907682 4.703231 13 H 4.644861 4.063596 1.079405 4.687523 5.904664 14 H 3.840233 4.667879 2.667136 2.485971 4.304577 15 H 3.466893 1.081126 2.761285 5.974201 5.509645 16 H 4.235406 2.758371 1.079199 5.488223 5.963555 17 S 2.952541 4.135182 3.674805 3.381113 3.848946 18 O 1.957869 3.347672 4.023310 3.774278 3.227077 19 O 4.024712 5.524301 4.760070 3.323530 4.248380 11 12 13 14 15 11 H 0.000000 12 H 2.492999 0.000000 13 H 5.609401 5.144459 0.000000 14 H 4.911282 5.606809 2.480929 0.000000 15 H 3.759889 1.802877 3.789420 4.967259 0.000000 16 H 4.972235 3.789693 1.798479 3.745880 2.161787 17 S 3.653592 4.769155 4.064559 2.725375 4.716927 18 O 2.343202 3.707633 4.723470 3.699322 4.154233 19 O 4.703713 6.138492 4.910269 3.036204 6.118609 16 17 18 19 16 H 0.000000 17 S 4.449955 0.000000 18 O 4.582211 1.472697 0.000000 19 O 5.650387 1.431285 2.612406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544598 -0.394624 -0.161213 2 6 0 -1.053300 0.917655 0.338368 3 6 0 0.236935 0.876725 1.056697 4 6 0 0.617889 -0.279109 1.727620 5 6 0 0.148835 -1.531827 1.278079 6 6 0 -0.677621 -1.558158 0.163011 7 6 0 -2.674611 -0.560491 -0.863167 8 6 0 -1.725577 2.068484 0.182497 9 1 0 1.371790 -0.238393 2.516575 10 1 0 0.541074 -2.448772 1.707336 11 1 0 -0.893174 -2.497007 -0.351794 12 1 0 -3.010652 -1.519262 -1.232330 13 1 0 -1.373252 3.017340 0.557540 14 1 0 0.660692 1.839414 1.351627 15 1 0 -3.345501 0.248474 -1.116772 16 1 0 -2.677400 2.143972 -0.320500 17 16 0 1.360823 0.340972 -0.814512 18 8 0 0.644628 -0.907569 -1.126036 19 8 0 2.728565 0.503413 -0.425319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5516041 0.9516110 0.8711049 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2957757993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998919 0.043927 -0.005907 -0.014017 Ang= 5.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675144909815E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514111 0.000133710 -0.000125308 2 6 -0.003484345 0.001619713 0.000102426 3 6 0.000385486 0.001468078 0.000468007 4 6 -0.000271001 -0.002932280 0.001387178 5 6 0.000155453 0.001001844 0.001818311 6 6 0.001583356 -0.000848591 -0.002761695 7 6 0.000006417 0.000493736 0.000860850 8 6 0.000397151 -0.000752760 -0.000509658 9 1 -0.000005607 -0.000026311 -0.000073117 10 1 0.000066623 0.000063908 -0.000037743 11 1 0.000010354 0.000093867 -0.000042879 12 1 0.000020268 -0.000016677 0.000049788 13 1 -0.000007681 0.000015830 0.000043984 14 1 -0.000142353 0.000434439 0.000610499 15 1 0.000146422 0.000057508 0.000015085 16 1 -0.000022690 -0.000174805 -0.000033037 17 16 0.002682138 0.001056908 -0.002884816 18 8 -0.001942076 -0.001638797 0.001046875 19 8 0.000936195 -0.000049320 0.000065250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484345 RMS 0.001116771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012256087 RMS 0.001758868 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05295 0.00177 0.00986 0.01079 0.01271 Eigenvalues --- 0.01716 0.01847 0.01946 0.01952 0.02071 Eigenvalues --- 0.02483 0.02895 0.04301 0.04418 0.04711 Eigenvalues --- 0.05146 0.07213 0.07781 0.08523 0.08558 Eigenvalues --- 0.08688 0.10157 0.10456 0.10681 0.10791 Eigenvalues --- 0.10917 0.14002 0.14427 0.14779 0.15798 Eigenvalues --- 0.18050 0.19875 0.25967 0.26273 0.26845 Eigenvalues --- 0.26930 0.27117 0.27697 0.27945 0.28102 Eigenvalues --- 0.28294 0.36827 0.37849 0.38942 0.45573 Eigenvalues --- 0.49983 0.56055 0.60420 0.74535 0.75735 Eigenvalues --- 0.77266 Eigenvectors required to have negative eigenvalues: R13 D23 D15 R18 D31 1 0.77281 -0.19830 0.19449 -0.19063 0.17355 D24 D5 D17 R8 D34 1 -0.16558 -0.16244 0.15506 0.14456 0.14295 RFO step: Lambda0=2.264183162D-05 Lambda=-6.54289278D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04250663 RMS(Int)= 0.00046505 Iteration 2 RMS(Cart)= 0.00084629 RMS(Int)= 0.00009782 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81121 -0.00003 0.00000 0.00106 0.00098 2.81218 R2 2.80965 0.00152 0.00000 0.00334 0.00329 2.81294 R3 2.53335 -0.00070 0.00000 -0.00126 -0.00126 2.53208 R4 2.79167 0.00193 0.00000 0.00135 0.00133 2.79300 R5 2.53580 -0.00093 0.00000 -0.00117 -0.00117 2.53462 R6 2.62612 0.00251 0.00000 -0.00263 -0.00258 2.62354 R7 2.06432 0.00051 0.00000 -0.00109 -0.00109 2.06323 R8 2.66673 -0.00059 0.00000 0.00118 0.00126 2.66799 R9 2.06359 -0.00006 0.00000 -0.00026 -0.00026 2.06334 R10 2.62332 0.00155 0.00000 0.00101 0.00104 2.62436 R11 2.05181 -0.00005 0.00000 -0.00057 -0.00057 2.05124 R12 2.06398 -0.00006 0.00000 -0.00109 -0.00109 2.06288 R13 3.69984 0.00205 0.00000 -0.02896 -0.02896 3.67088 R14 2.04269 -0.00001 0.00000 -0.00020 -0.00020 2.04250 R15 2.04303 -0.00005 0.00000 0.00001 0.00001 2.04305 R16 2.03978 0.00003 0.00000 -0.00017 -0.00017 2.03961 R17 2.03939 0.00002 0.00000 0.00018 0.00018 2.03957 R18 2.78299 0.00189 0.00000 -0.00236 -0.00236 2.78063 R19 2.70474 0.00091 0.00000 -0.00282 -0.00282 2.70191 A1 2.00923 0.00139 0.00000 0.00357 0.00311 2.01234 A2 2.16925 -0.00151 0.00000 -0.00487 -0.00471 2.16455 A3 2.10468 0.00013 0.00000 0.00141 0.00157 2.10625 A4 2.01229 -0.00048 0.00000 -0.00046 -0.00085 2.01145 A5 2.15564 -0.00046 0.00000 -0.00347 -0.00329 2.15235 A6 2.11507 0.00093 0.00000 0.00408 0.00426 2.11934 A7 2.09119 -0.00065 0.00000 0.00356 0.00327 2.09446 A8 2.03271 0.00023 0.00000 0.00060 0.00065 2.03336 A9 2.09011 0.00027 0.00000 0.00317 0.00319 2.09331 A10 2.08682 0.00023 0.00000 0.00323 0.00318 2.09000 A11 2.10256 0.00000 0.00000 -0.00075 -0.00073 2.10183 A12 2.08602 -0.00016 0.00000 -0.00259 -0.00257 2.08345 A13 2.06077 0.00079 0.00000 0.00068 0.00062 2.06139 A14 2.09864 -0.00020 0.00000 -0.00144 -0.00140 2.09723 A15 2.11369 -0.00049 0.00000 -0.00003 -0.00002 2.11367 A16 2.10305 -0.00164 0.00000 -0.01248 -0.01277 2.09028 A17 2.04297 0.00035 0.00000 0.00228 0.00233 2.04530 A18 1.56098 0.00297 0.00000 0.02121 0.02128 1.58226 A19 2.10878 0.00086 0.00000 0.00505 0.00505 2.11382 A20 1.69157 0.00211 0.00000 0.00935 0.00952 1.70109 A21 1.67960 -0.00348 0.00000 -0.01067 -0.01072 1.66888 A22 2.15389 0.00003 0.00000 0.00047 0.00047 2.15437 A23 2.15714 -0.00015 0.00000 -0.00128 -0.00128 2.15586 A24 1.97215 0.00012 0.00000 0.00081 0.00081 1.97295 A25 2.15317 0.00012 0.00000 0.00063 0.00063 2.15380 A26 2.16035 -0.00024 0.00000 -0.00171 -0.00171 2.15864 A27 1.96962 0.00012 0.00000 0.00106 0.00106 1.97068 A28 2.23758 -0.00042 0.00000 0.00673 0.00673 2.24431 A29 2.06108 0.01226 0.00000 0.02280 0.02280 2.08388 D1 0.02238 -0.00054 0.00000 -0.05883 -0.05888 -0.03649 D2 -3.09907 -0.00020 0.00000 -0.06769 -0.06773 3.11638 D3 -3.11163 -0.00124 0.00000 -0.07639 -0.07638 3.09518 D4 0.05010 -0.00090 0.00000 -0.08525 -0.08523 -0.03513 D5 0.46156 0.00068 0.00000 0.04862 0.04854 0.51010 D6 -2.93169 -0.00104 0.00000 0.02704 0.02707 -2.90462 D7 -1.24370 -0.00342 0.00000 0.02604 0.02612 -1.21757 D8 -2.68731 0.00134 0.00000 0.06544 0.06538 -2.62193 D9 0.20262 -0.00038 0.00000 0.04385 0.04391 0.24653 D10 1.89062 -0.00275 0.00000 0.04286 0.04296 1.93358 D11 3.12475 0.00040 0.00000 0.00682 0.00679 3.13154 D12 -0.01975 0.00043 0.00000 0.00668 0.00664 -0.01310 D13 -0.00886 -0.00034 0.00000 -0.01165 -0.01161 -0.02048 D14 3.12982 -0.00031 0.00000 -0.01179 -0.01176 3.11806 D15 -0.48632 0.00025 0.00000 0.04347 0.04341 -0.44291 D16 3.04695 0.00058 0.00000 0.02298 0.02293 3.06989 D17 2.63565 -0.00010 0.00000 0.05202 0.05199 2.68763 D18 -0.11426 0.00024 0.00000 0.03152 0.03151 -0.08276 D19 3.12675 -0.00022 0.00000 0.00099 0.00100 3.12775 D20 -0.00388 -0.00017 0.00000 0.00323 0.00324 -0.00064 D21 0.00644 0.00015 0.00000 -0.00832 -0.00833 -0.00189 D22 -3.12419 0.00020 0.00000 -0.00608 -0.00609 -3.13028 D23 0.48975 -0.00010 0.00000 -0.01249 -0.01259 0.47716 D24 -2.78634 0.00051 0.00000 -0.01375 -0.01377 -2.80011 D25 -3.05643 -0.00047 0.00000 0.00811 0.00803 -3.04840 D26 -0.04933 0.00014 0.00000 0.00685 0.00685 -0.04248 D27 0.00786 0.00061 0.00000 0.00189 0.00195 0.00980 D28 2.99896 0.00134 0.00000 -0.00397 -0.00387 2.99510 D29 -3.00053 0.00000 0.00000 0.00300 0.00298 -2.99755 D30 -0.00942 0.00073 0.00000 -0.00286 -0.00284 -0.01226 D31 -0.49165 -0.00064 0.00000 -0.01846 -0.01831 -0.50996 D32 2.91114 0.00124 0.00000 0.00447 0.00456 2.91570 D33 1.13919 0.00383 0.00000 0.01000 0.01002 1.14921 D34 2.80179 -0.00140 0.00000 -0.01242 -0.01231 2.78947 D35 -0.07861 0.00048 0.00000 0.01051 0.01055 -0.06805 D36 -1.85056 0.00307 0.00000 0.01604 0.01601 -1.83454 D37 1.18845 0.00015 0.00000 0.00518 0.00523 1.19367 D38 -0.91757 0.00128 0.00000 0.01433 0.01429 -0.90328 D39 -3.04991 0.00070 0.00000 0.00949 0.00948 -3.04043 D40 1.88284 0.00042 0.00000 -0.01892 -0.01892 1.86392 Item Value Threshold Converged? Maximum Force 0.012256 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.158427 0.001800 NO RMS Displacement 0.042496 0.001200 NO Predicted change in Energy=-3.300755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551544 -0.371174 -0.202828 2 6 0 -1.056647 0.913636 0.361893 3 6 0 0.200006 0.820266 1.134270 4 6 0 0.555725 -0.377644 1.739166 5 6 0 0.102486 -1.598962 1.194878 6 6 0 -0.683962 -1.553780 0.051162 7 6 0 -2.696811 -0.497709 -0.886745 8 6 0 -1.696017 2.082228 0.205077 9 1 0 1.283002 -0.391336 2.553451 10 1 0 0.483698 -2.540951 1.576428 11 1 0 -0.887335 -2.455489 -0.529545 12 1 0 -3.042944 -1.434244 -1.300647 13 1 0 -1.344820 3.012651 0.624470 14 1 0 0.618614 1.760311 1.499160 15 1 0 -3.371257 0.325026 -1.079306 16 1 0 -2.619923 2.190265 -0.342285 17 16 0 1.411309 0.360791 -0.778922 18 8 0 0.665999 -0.850671 -1.155786 19 8 0 2.770485 0.474347 -0.349912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488143 0.000000 3 C 2.505053 1.477993 0.000000 4 C 2.865652 2.482746 1.388316 0.000000 5 C 2.489349 2.889740 2.421951 1.411840 0.000000 6 C 1.488545 2.514675 2.755108 2.401974 1.388751 7 C 1.339921 2.498225 3.770028 4.181963 3.658138 8 C 2.491273 1.341266 2.459848 3.670795 4.214911 9 H 3.953749 3.461190 2.157529 1.091870 2.167417 10 H 3.466395 3.972648 3.402024 2.170615 1.085471 11 H 2.211852 3.489173 3.831601 3.398074 2.164953 12 H 2.135322 3.495992 4.639867 4.827762 4.018521 13 H 3.489618 2.134914 2.730007 4.043355 4.866933 14 H 3.485625 2.194706 1.091815 2.152303 3.412285 15 H 2.136413 2.789432 4.230733 4.884538 4.576082 16 H 2.778823 2.137634 3.465417 4.583812 4.912496 17 S 3.105826 2.774509 2.310558 2.760086 3.074010 18 O 2.460802 2.895451 2.872897 2.935415 2.530437 19 O 4.406413 3.917471 2.988280 3.161534 3.715266 6 7 8 9 10 6 C 0.000000 7 C 2.458966 0.000000 8 C 3.777367 2.974851 0.000000 9 H 3.388462 5.261670 4.528568 0.000000 10 H 2.159716 4.511950 5.292027 2.492851 0.000000 11 H 1.091632 2.689740 4.667389 4.298366 2.514389 12 H 2.721483 1.080843 4.055490 5.886895 4.683969 13 H 4.649485 4.053922 1.079313 4.713125 5.923867 14 H 3.844035 4.667252 2.671291 2.486468 4.304071 15 H 3.468345 1.081133 2.746603 5.947455 5.488845 16 H 4.233275 2.743639 1.079296 5.502979 5.974808 17 S 2.957158 4.198249 3.686065 3.418606 3.850746 18 O 1.942545 3.391970 4.004119 3.788155 3.217961 19 O 4.025837 5.578925 4.779428 3.375134 4.246434 11 12 13 14 15 11 H 0.000000 12 H 2.506829 0.000000 13 H 5.607281 5.134645 0.000000 14 H 4.914926 5.608129 2.487672 0.000000 15 H 3.768736 1.803278 3.772615 4.962620 0.000000 16 H 4.961851 3.772861 1.799116 3.750187 2.141686 17 S 3.643814 4.830602 4.074079 2.788670 4.792123 18 O 2.319583 3.757367 4.705100 3.724005 4.205657 19 O 4.689973 6.192138 4.932357 3.115015 6.186703 16 17 18 19 16 H 0.000000 17 S 4.448422 0.000000 18 O 4.550425 1.471446 0.000000 19 O 5.656936 1.429792 2.614185 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551506 -0.391141 -0.179644 2 6 0 -1.066615 0.915369 0.342355 3 6 0 0.197151 0.859011 1.106673 4 6 0 0.571174 -0.316269 1.744047 5 6 0 0.127386 -1.558248 1.240230 6 6 0 -0.668648 -1.555981 0.102269 7 6 0 -2.700710 -0.550701 -0.849913 8 6 0 -1.720347 2.071626 0.156085 9 1 0 1.305052 -0.297573 2.552289 10 1 0 0.522229 -2.484140 1.646519 11 1 0 -0.866486 -2.476849 -0.449566 12 1 0 -3.039568 -1.502960 -1.232795 13 1 0 -1.376312 3.017997 0.544594 14 1 0 0.608045 1.814110 1.439858 15 1 0 -3.385903 0.258419 -1.061302 16 1 0 -2.649762 2.153046 -0.386537 17 16 0 1.398207 0.355878 -0.801991 18 8 0 0.663604 -0.874460 -1.136325 19 8 0 2.759406 0.497197 -0.387902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5521544 0.9389031 0.8601730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6351122820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008133 0.006024 0.000828 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646817328004E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300032 0.000081568 0.000008504 2 6 0.000290977 -0.000187469 -0.000177079 3 6 -0.000049012 -0.000262616 0.000302440 4 6 0.000115755 0.000573500 -0.000439665 5 6 -0.000153600 -0.000228680 -0.000220873 6 6 -0.000101505 -0.000007422 0.000361268 7 6 -0.000126790 -0.000087467 0.000123870 8 6 0.000094040 0.000156825 -0.000131736 9 1 0.000023217 -0.000014238 -0.000023656 10 1 0.000036819 0.000004140 -0.000016425 11 1 0.000026280 0.000039569 -0.000054181 12 1 0.000000148 0.000002966 -0.000005228 13 1 0.000003442 -0.000000615 -0.000010033 14 1 0.000023169 -0.000136450 -0.000152314 15 1 -0.000015832 0.000006892 -0.000003315 16 1 -0.000014801 0.000005982 0.000010675 17 16 -0.000354261 -0.000148804 0.000616673 18 8 0.000221627 0.000164346 -0.000257680 19 8 -0.000319705 0.000037973 0.000068757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616673 RMS 0.000193396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002888826 RMS 0.000392669 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05442 -0.00156 0.00983 0.01079 0.01271 Eigenvalues --- 0.01716 0.01845 0.01945 0.01950 0.02068 Eigenvalues --- 0.02482 0.02893 0.04303 0.04418 0.04711 Eigenvalues --- 0.05144 0.07215 0.07781 0.08523 0.08562 Eigenvalues --- 0.08696 0.10164 0.10464 0.10681 0.10792 Eigenvalues --- 0.10926 0.14001 0.14441 0.14792 0.15821 Eigenvalues --- 0.18070 0.19897 0.25971 0.26308 0.26845 Eigenvalues --- 0.26935 0.27170 0.27785 0.27945 0.28104 Eigenvalues --- 0.28465 0.36833 0.37851 0.38963 0.45580 Eigenvalues --- 0.50026 0.56071 0.60562 0.74994 0.75831 Eigenvalues --- 0.77372 Eigenvectors required to have negative eigenvalues: R13 D23 R18 D15 D31 1 -0.76969 0.19598 0.19229 -0.18225 -0.17446 D5 D24 R8 D8 D34 1 0.17310 0.16200 -0.14514 0.14486 -0.14236 RFO step: Lambda0=2.704504616D-06 Lambda=-1.66772185D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15573188 RMS(Int)= 0.01111046 Iteration 2 RMS(Cart)= 0.02127161 RMS(Int)= 0.00118417 Iteration 3 RMS(Cart)= 0.00024573 RMS(Int)= 0.00117677 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00117677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81218 -0.00009 0.00000 -0.00091 -0.00205 2.81013 R2 2.81294 -0.00018 0.00000 -0.00072 -0.00111 2.81183 R3 2.53208 0.00007 0.00000 -0.00090 -0.00090 2.53119 R4 2.79300 -0.00018 0.00000 -0.00074 -0.00131 2.79169 R5 2.53462 0.00012 0.00000 0.00083 0.00083 2.53545 R6 2.62354 -0.00048 0.00000 -0.00562 -0.00512 2.61842 R7 2.06323 -0.00016 0.00000 -0.00161 -0.00161 2.06162 R8 2.66799 0.00013 0.00000 0.00559 0.00672 2.67471 R9 2.06334 0.00000 0.00000 0.00093 0.00093 2.06427 R10 2.62436 -0.00030 0.00000 -0.00603 -0.00544 2.61892 R11 2.05124 0.00000 0.00000 -0.00032 -0.00032 2.05092 R12 2.06288 -0.00001 0.00000 -0.00159 -0.00159 2.06129 R13 3.67088 -0.00056 0.00000 0.04092 0.04092 3.71180 R14 2.04250 0.00000 0.00000 -0.00015 -0.00015 2.04234 R15 2.04305 0.00002 0.00000 0.00031 0.00031 2.04336 R16 2.03961 0.00000 0.00000 -0.00031 -0.00031 2.03929 R17 2.03957 0.00001 0.00000 0.00014 0.00014 2.03972 R18 2.78063 -0.00026 0.00000 -0.00366 -0.00366 2.77697 R19 2.70191 -0.00028 0.00000 -0.00179 -0.00179 2.70012 A1 2.01234 -0.00012 0.00000 0.00198 -0.00371 2.00863 A2 2.16455 0.00012 0.00000 -0.00073 0.00143 2.16598 A3 2.10625 0.00001 0.00000 -0.00175 0.00038 2.10663 A4 2.01145 -0.00004 0.00000 -0.00329 -0.00871 2.00273 A5 2.15235 0.00010 0.00000 -0.00072 0.00180 2.15414 A6 2.11934 -0.00007 0.00000 0.00430 0.00682 2.12616 A7 2.09446 0.00016 0.00000 0.02135 0.01787 2.11233 A8 2.03336 -0.00005 0.00000 -0.00222 -0.00090 2.03246 A9 2.09331 -0.00004 0.00000 -0.00241 -0.00148 2.09183 A10 2.09000 0.00003 0.00000 0.00640 0.00526 2.09526 A11 2.10183 -0.00002 0.00000 -0.00174 -0.00121 2.10062 A12 2.08345 -0.00002 0.00000 -0.00500 -0.00433 2.07912 A13 2.06139 -0.00019 0.00000 -0.00420 -0.00526 2.05613 A14 2.09723 0.00004 0.00000 -0.00133 -0.00074 2.09649 A15 2.11367 0.00013 0.00000 0.00566 0.00620 2.11987 A16 2.09028 0.00026 0.00000 -0.01551 -0.01769 2.07259 A17 2.04530 -0.00005 0.00000 0.00296 0.00417 2.04947 A18 1.58226 -0.00056 0.00000 0.02308 0.02301 1.60527 A19 2.11382 -0.00012 0.00000 0.01177 0.01276 2.12658 A20 1.70109 -0.00051 0.00000 -0.00463 -0.00435 1.69674 A21 1.66888 0.00073 0.00000 -0.01553 -0.01563 1.65325 A22 2.15437 0.00000 0.00000 0.00085 0.00085 2.15521 A23 2.15586 0.00001 0.00000 -0.00088 -0.00088 2.15498 A24 1.97295 -0.00001 0.00000 0.00003 0.00003 1.97299 A25 2.15380 0.00000 0.00000 0.00094 0.00094 2.15474 A26 2.15864 0.00001 0.00000 -0.00143 -0.00143 2.15721 A27 1.97068 -0.00001 0.00000 0.00048 0.00048 1.97117 A28 2.24431 0.00021 0.00000 0.00521 0.00521 2.24952 A29 2.08388 -0.00289 0.00000 -0.02393 -0.02393 2.05995 D1 -0.03649 0.00000 0.00000 -0.20903 -0.20858 -0.24507 D2 3.11638 -0.00010 0.00000 -0.23844 -0.23825 2.87813 D3 3.09518 0.00013 0.00000 -0.26582 -0.26547 2.82971 D4 -0.03513 0.00002 0.00000 -0.29523 -0.29514 -0.33027 D5 0.51010 -0.00007 0.00000 0.14133 0.14115 0.65125 D6 -2.90462 0.00029 0.00000 0.14018 0.14031 -2.76431 D7 -1.21757 0.00082 0.00000 0.13486 0.13503 -1.08254 D8 -2.62193 -0.00019 0.00000 0.19606 0.19593 -2.42600 D9 0.24653 0.00017 0.00000 0.19491 0.19509 0.44162 D10 1.93358 0.00070 0.00000 0.18959 0.18981 2.12339 D11 3.13154 -0.00007 0.00000 0.01601 0.01615 -3.13550 D12 -0.01310 -0.00007 0.00000 0.01766 0.01780 0.00469 D13 -0.02048 0.00006 0.00000 -0.04367 -0.04381 -0.06428 D14 3.11806 0.00006 0.00000 -0.04202 -0.04216 3.07591 D15 -0.44291 0.00007 0.00000 0.17094 0.17066 -0.27225 D16 3.06989 -0.00010 0.00000 0.12372 0.12310 -3.09020 D17 2.68763 0.00018 0.00000 0.19971 0.19977 2.88740 D18 -0.08276 0.00000 0.00000 0.15249 0.15221 0.06945 D19 3.12775 0.00006 0.00000 0.00399 0.00423 3.13198 D20 -0.00064 0.00007 0.00000 0.00421 0.00446 0.00381 D21 -0.00189 -0.00005 0.00000 -0.02713 -0.02738 -0.02927 D22 -3.13028 -0.00004 0.00000 -0.02691 -0.02716 3.12575 D23 0.47716 -0.00004 0.00000 -0.04298 -0.04422 0.43294 D24 -2.80011 -0.00017 0.00000 -0.04624 -0.04689 -2.84699 D25 -3.04840 0.00014 0.00000 0.00615 0.00526 -3.04315 D26 -0.04248 0.00001 0.00000 0.00288 0.00259 -0.03990 D27 0.00980 -0.00009 0.00000 -0.03390 -0.03403 -0.02422 D28 2.99510 -0.00027 0.00000 -0.03247 -0.03207 2.96303 D29 -2.99755 0.00004 0.00000 -0.03092 -0.03162 -3.02917 D30 -0.01226 -0.00014 0.00000 -0.02948 -0.02966 -0.04192 D31 -0.50996 0.00012 0.00000 -0.01159 -0.01071 -0.52067 D32 2.91570 -0.00027 0.00000 -0.00876 -0.00817 2.90753 D33 1.14921 -0.00078 0.00000 0.00980 0.01023 1.15944 D34 2.78947 0.00032 0.00000 -0.01237 -0.01203 2.77745 D35 -0.06805 -0.00007 0.00000 -0.00954 -0.00949 -0.07754 D36 -1.83454 -0.00058 0.00000 0.00901 0.00891 -1.82564 D37 1.19367 -0.00010 0.00000 0.02660 0.02555 1.21922 D38 -0.90328 -0.00024 0.00000 0.03907 0.04019 -0.86309 D39 -3.04043 -0.00017 0.00000 0.03129 0.03123 -3.00920 D40 1.86392 -0.00032 0.00000 -0.06755 -0.06755 1.79637 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.580631 0.001800 NO RMS Displacement 0.169481 0.001200 NO Predicted change in Energy=-7.603707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568504 -0.382097 -0.194412 2 6 0 -1.043241 0.909702 0.322018 3 6 0 0.147217 0.791083 1.188707 4 6 0 0.513782 -0.428053 1.735746 5 6 0 0.123053 -1.633771 1.105733 6 6 0 -0.650643 -1.543069 -0.040485 7 6 0 -2.800005 -0.545635 -0.695188 8 6 0 -1.581184 2.100680 0.018111 9 1 0 1.209771 -0.468886 2.576690 10 1 0 0.542822 -2.579806 1.432371 11 1 0 -0.809589 -2.399678 -0.696822 12 1 0 -3.173479 -1.490784 -1.062963 13 1 0 -1.205727 3.037808 0.399398 14 1 0 0.526174 1.717227 1.623268 15 1 0 -3.523596 0.254187 -0.772049 16 1 0 -2.441112 2.221579 -0.622942 17 16 0 1.421477 0.466372 -0.671804 18 8 0 0.706877 -0.708872 -1.189111 19 8 0 2.745969 0.549570 -0.142287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487059 0.000000 3 C 2.496611 1.477298 0.000000 4 C 2.839637 2.492496 1.385609 0.000000 5 C 2.473546 2.905805 2.426393 1.415394 0.000000 6 C 1.487958 2.510304 2.756040 2.398779 1.385874 7 C 1.339446 2.497786 3.744595 4.111502 3.601614 8 C 2.491888 1.341704 2.464286 3.705892 4.246583 9 H 3.924965 3.472768 2.154771 1.092362 2.168324 10 H 3.454569 3.990632 3.402759 2.173228 1.085302 11 H 2.213369 3.470537 3.827748 3.399412 2.169249 12 H 2.135301 3.495485 4.615620 4.749532 3.948520 13 H 3.489981 2.135703 2.738840 4.093255 4.907975 14 H 3.478333 2.192809 1.090961 2.148263 3.414606 15 H 2.135628 2.789058 4.196151 4.801552 4.515363 16 H 2.779247 2.137291 3.468117 4.616856 4.942366 17 S 3.144485 2.694264 2.278306 2.724005 3.042390 18 O 2.504708 2.822446 2.866549 2.944645 2.542163 19 O 4.414227 3.834499 2.929742 3.076591 3.633761 6 7 8 9 10 6 C 0.000000 7 C 2.458306 0.000000 8 C 3.761150 2.999551 0.000000 9 H 3.385944 5.175846 4.575852 0.000000 10 H 2.160668 4.454083 5.330898 2.492042 0.000000 11 H 1.090789 2.720154 4.621657 4.303679 2.528819 12 H 2.722663 1.080762 4.074645 5.788284 4.606903 13 H 4.635305 4.071966 1.079146 4.782482 5.973445 14 H 3.844803 4.643194 2.676662 2.481010 4.301304 15 H 3.466868 1.081299 2.794075 5.843086 5.424642 16 H 4.209230 2.791326 1.079371 5.550243 6.015104 17 S 2.954674 4.341154 3.487537 3.387069 3.805100 18 O 1.964202 3.545254 3.819187 3.806803 3.224822 19 O 3.990799 5.680053 4.599556 3.284812 4.138405 11 12 13 14 15 11 H 0.000000 12 H 2.558931 0.000000 13 H 5.561015 5.149630 0.000000 14 H 4.910804 5.585213 2.498254 0.000000 15 H 3.796643 1.803368 3.807013 4.927339 0.000000 16 H 4.901362 3.809412 1.799329 3.755611 2.250475 17 S 3.632151 5.009699 3.829094 2.762890 4.950638 18 O 2.323971 3.960361 4.496558 3.718614 4.358707 19 O 4.652694 6.328550 4.701133 3.067263 6.308034 16 17 18 19 16 H 0.000000 17 S 4.242963 0.000000 18 O 4.337964 1.469510 0.000000 19 O 5.471056 1.428842 2.614845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598664 -0.311382 -0.178674 2 6 0 -0.987061 0.911314 0.406389 3 6 0 0.229184 0.670716 1.209677 4 6 0 0.553570 -0.602122 1.650778 5 6 0 0.076156 -1.737194 0.952905 6 6 0 -0.736783 -1.523943 -0.149049 7 6 0 -2.855927 -0.377022 -0.635946 8 6 0 -1.474246 2.146389 0.212972 9 1 0 1.279408 -0.739224 2.455525 10 1 0 0.459012 -2.724225 1.191803 11 1 0 -0.965872 -2.320630 -0.858012 12 1 0 -3.292194 -1.272888 -1.054443 13 1 0 -1.035878 3.033167 0.644267 14 1 0 0.672595 1.542423 1.693112 15 1 0 -3.539597 0.460620 -0.623309 16 1 0 -2.351575 2.356375 -0.379686 17 16 0 1.409897 0.423460 -0.723056 18 8 0 0.615364 -0.673849 -1.292344 19 8 0 2.756934 0.402408 -0.246990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5979099 0.9567047 0.8536654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4273369334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997777 -0.061323 -0.006104 0.025383 Ang= -7.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719755686117E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001555291 -0.000328126 0.000203704 2 6 -0.001758301 0.001106000 0.000338971 3 6 -0.000516511 0.001600240 -0.000039930 4 6 -0.000551205 -0.003188398 0.001961321 5 6 0.000731070 0.001229271 0.000886805 6 6 -0.000333852 -0.000600911 -0.001140858 7 6 0.000767068 0.000623552 -0.000934342 8 6 -0.000562025 -0.000900212 0.000677901 9 1 -0.000045099 0.000009559 0.000061769 10 1 0.000038872 0.000043731 -0.000060134 11 1 -0.000219225 -0.000203669 0.000273912 12 1 0.000011964 -0.000019961 0.000029213 13 1 -0.000018601 0.000016304 0.000040450 14 1 -0.000063585 0.000726511 0.000739374 15 1 0.000110919 -0.000016078 0.000011315 16 1 0.000067594 -0.000080863 -0.000039569 17 16 0.002216276 0.000932311 -0.003505087 18 8 -0.000446311 -0.000847010 0.001079923 19 8 0.002126242 -0.000102251 -0.000584737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505087 RMS 0.001013017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018470792 RMS 0.002527292 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05994 0.00200 0.00985 0.01081 0.01213 Eigenvalues --- 0.01718 0.01845 0.01948 0.01952 0.02060 Eigenvalues --- 0.02494 0.02896 0.04286 0.04418 0.04691 Eigenvalues --- 0.05387 0.07247 0.07796 0.08524 0.08565 Eigenvalues --- 0.08708 0.10177 0.10477 0.10681 0.10793 Eigenvalues --- 0.10942 0.14002 0.14459 0.14769 0.15812 Eigenvalues --- 0.18075 0.19905 0.25966 0.26344 0.26846 Eigenvalues --- 0.26939 0.27214 0.27873 0.27945 0.28107 Eigenvalues --- 0.28991 0.36825 0.37866 0.38919 0.45573 Eigenvalues --- 0.50043 0.56058 0.60739 0.75276 0.76003 Eigenvalues --- 0.77520 Eigenvectors required to have negative eigenvalues: R13 R18 D23 D15 D24 1 -0.78068 0.19812 0.19350 -0.18950 0.16590 D31 R8 D5 D17 D34 1 -0.16118 -0.14952 0.14878 -0.14680 -0.13584 RFO step: Lambda0=2.443851190D-04 Lambda=-1.48814978D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08642235 RMS(Int)= 0.00153649 Iteration 2 RMS(Cart)= 0.00277954 RMS(Int)= 0.00027744 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00027744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81013 0.00018 0.00000 0.00212 0.00186 2.81200 R2 2.81183 0.00133 0.00000 0.00212 0.00207 2.81390 R3 2.53119 -0.00056 0.00000 -0.00005 -0.00005 2.53114 R4 2.79169 0.00132 0.00000 0.00143 0.00126 2.79295 R5 2.53545 -0.00080 0.00000 -0.00090 -0.00090 2.53455 R6 2.61842 0.00274 0.00000 0.00412 0.00421 2.62263 R7 2.06162 0.00089 0.00000 0.00100 0.00100 2.06262 R8 2.67471 -0.00040 0.00000 -0.00612 -0.00586 2.66884 R9 2.06427 0.00002 0.00000 -0.00065 -0.00065 2.06362 R10 2.61892 0.00130 0.00000 0.00531 0.00548 2.62440 R11 2.05092 -0.00004 0.00000 -0.00006 -0.00006 2.05087 R12 2.06129 0.00003 0.00000 0.00074 0.00074 2.06203 R13 3.71180 0.00445 0.00000 -0.04671 -0.04671 3.66510 R14 2.04234 0.00000 0.00000 0.00006 0.00006 2.04240 R15 2.04336 -0.00009 0.00000 -0.00020 -0.00020 2.04316 R16 2.03929 0.00002 0.00000 0.00013 0.00013 2.03942 R17 2.03972 -0.00004 0.00000 -0.00014 -0.00014 2.03958 R18 2.77697 0.00134 0.00000 0.00354 0.00354 2.78051 R19 2.70012 0.00175 0.00000 0.00095 0.00095 2.70107 A1 2.00863 0.00139 0.00000 0.00409 0.00279 2.01143 A2 2.16598 -0.00124 0.00000 -0.00219 -0.00173 2.16425 A3 2.10663 -0.00019 0.00000 -0.00019 0.00027 2.10690 A4 2.00273 -0.00024 0.00000 0.00699 0.00568 2.00841 A5 2.15414 -0.00049 0.00000 -0.00349 -0.00287 2.15127 A6 2.12616 0.00074 0.00000 -0.00327 -0.00266 2.12350 A7 2.11233 -0.00080 0.00000 -0.00902 -0.00992 2.10241 A8 2.03246 0.00034 0.00000 -0.00009 0.00019 2.03265 A9 2.09183 0.00027 0.00000 0.00025 0.00043 2.09226 A10 2.09526 0.00014 0.00000 -0.00210 -0.00242 2.09285 A11 2.10062 0.00004 0.00000 -0.00028 -0.00014 2.10047 A12 2.07912 -0.00006 0.00000 0.00250 0.00268 2.08180 A13 2.05613 0.00104 0.00000 0.00351 0.00328 2.05941 A14 2.09649 -0.00015 0.00000 0.00092 0.00104 2.09753 A15 2.11987 -0.00071 0.00000 -0.00467 -0.00455 2.11532 A16 2.07259 -0.00173 0.00000 0.00618 0.00569 2.07828 A17 2.04947 0.00018 0.00000 -0.00147 -0.00121 2.04826 A18 1.60527 0.00382 0.00000 -0.00471 -0.00473 1.60054 A19 2.12658 0.00101 0.00000 -0.00661 -0.00640 2.12018 A20 1.69674 0.00286 0.00000 0.00547 0.00551 1.70225 A21 1.65325 -0.00473 0.00000 0.00590 0.00589 1.65914 A22 2.15521 0.00001 0.00000 -0.00030 -0.00030 2.15491 A23 2.15498 -0.00007 0.00000 0.00016 0.00016 2.15515 A24 1.97299 0.00006 0.00000 0.00014 0.00014 1.97312 A25 2.15474 0.00006 0.00000 -0.00040 -0.00040 2.15433 A26 2.15721 -0.00011 0.00000 0.00055 0.00055 2.15776 A27 1.97117 0.00006 0.00000 -0.00015 -0.00015 1.97102 A28 2.24952 -0.00122 0.00000 -0.00385 -0.00385 2.24566 A29 2.05995 0.01847 0.00000 0.02665 0.02665 2.08660 D1 -0.24507 -0.00018 0.00000 0.10004 0.10012 -0.14495 D2 2.87813 0.00050 0.00000 0.11411 0.11414 2.99227 D3 2.82971 -0.00084 0.00000 0.12946 0.12953 2.95924 D4 -0.33027 -0.00017 0.00000 0.14352 0.14355 -0.18672 D5 0.65125 0.00017 0.00000 -0.06208 -0.06207 0.58918 D6 -2.76431 -0.00171 0.00000 -0.07053 -0.07050 -2.83480 D7 -1.08254 -0.00504 0.00000 -0.06648 -0.06644 -1.14898 D8 -2.42600 0.00086 0.00000 -0.09032 -0.09034 -2.51634 D9 0.44162 -0.00102 0.00000 -0.09877 -0.09877 0.34285 D10 2.12339 -0.00435 0.00000 -0.09472 -0.09471 2.02868 D11 -3.13550 0.00035 0.00000 -0.00874 -0.00868 3.13901 D12 0.00469 0.00034 0.00000 -0.01017 -0.01011 -0.00542 D13 -0.06428 -0.00030 0.00000 0.02240 0.02235 -0.04193 D14 3.07591 -0.00030 0.00000 0.02097 0.02091 3.09682 D15 -0.27225 -0.00006 0.00000 -0.08804 -0.08804 -0.36030 D16 -3.09020 0.00052 0.00000 -0.05835 -0.05848 3.13451 D17 2.88740 -0.00071 0.00000 -0.10185 -0.10182 2.78559 D18 0.06945 -0.00013 0.00000 -0.07216 -0.07225 -0.00280 D19 3.13198 -0.00039 0.00000 -0.00281 -0.00275 3.12923 D20 0.00381 -0.00041 0.00000 -0.00274 -0.00268 0.00113 D21 -0.02927 0.00032 0.00000 0.01232 0.01226 -0.01700 D22 3.12575 0.00030 0.00000 0.01239 0.01233 3.13808 D23 0.43294 -0.00023 0.00000 0.02804 0.02772 0.46067 D24 -2.84699 0.00075 0.00000 0.02919 0.02899 -2.81800 D25 -3.04315 -0.00083 0.00000 -0.00278 -0.00298 -3.04612 D26 -0.03990 0.00015 0.00000 -0.00163 -0.00171 -0.04161 D27 -0.02422 0.00074 0.00000 0.01695 0.01687 -0.00735 D28 2.96303 0.00198 0.00000 0.01480 0.01485 2.97788 D29 -3.02917 -0.00023 0.00000 0.01603 0.01584 -3.01334 D30 -0.04192 0.00100 0.00000 0.01388 0.01381 -0.02810 D31 -0.52067 -0.00030 0.00000 -0.00159 -0.00142 -0.52209 D32 2.90753 0.00183 0.00000 0.00629 0.00641 2.91394 D33 1.15944 0.00540 0.00000 -0.00278 -0.00268 1.15676 D34 2.77745 -0.00161 0.00000 0.00006 0.00009 2.77754 D35 -0.07754 0.00052 0.00000 0.00794 0.00792 -0.06962 D36 -1.82564 0.00410 0.00000 -0.00114 -0.00116 -1.82680 D37 1.21922 0.00105 0.00000 -0.01141 -0.01166 1.20756 D38 -0.86309 0.00185 0.00000 -0.01751 -0.01725 -0.88034 D39 -3.00920 0.00127 0.00000 -0.01293 -0.01294 -3.02214 D40 1.79637 0.00267 0.00000 0.04201 0.04201 1.83838 Item Value Threshold Converged? Maximum Force 0.018471 0.000450 NO RMS Force 0.002527 0.000300 NO Maximum Displacement 0.284839 0.001800 NO RMS Displacement 0.086619 0.001200 NO Predicted change in Energy=-7.205096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558950 -0.375692 -0.198464 2 6 0 -1.051320 0.913172 0.345063 3 6 0 0.172329 0.807643 1.167214 4 6 0 0.530325 -0.402961 1.743733 5 6 0 0.112722 -1.615507 1.152205 6 6 0 -0.661056 -1.546705 0.001022 7 6 0 -2.751247 -0.520910 -0.791245 8 6 0 -1.643790 2.093781 0.112609 9 1 0 1.236906 -0.430240 2.575900 10 1 0 0.511674 -2.560839 1.505757 11 1 0 -0.839364 -2.426675 -0.619088 12 1 0 -3.110454 -1.461077 -1.185164 13 1 0 -1.284442 3.028743 0.514380 14 1 0 0.568413 1.740786 1.571834 15 1 0 -3.454619 0.289613 -0.922779 16 1 0 -2.535380 2.207795 -0.484844 17 16 0 1.430685 0.409111 -0.734570 18 8 0 0.687380 -0.784996 -1.166506 19 8 0 2.780252 0.502517 -0.273079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488046 0.000000 3 C 2.502536 1.477967 0.000000 4 C 2.852708 2.487987 1.387838 0.000000 5 C 2.481116 2.898394 2.423929 1.412290 0.000000 6 C 1.489053 2.514291 2.756354 2.400953 1.388772 7 C 1.339421 2.497506 3.761371 4.148341 3.630077 8 C 2.490434 1.341229 2.462648 3.690672 4.233782 9 H 3.939148 3.466607 2.156403 1.092018 2.166923 10 H 3.459295 3.982324 3.402416 2.171040 1.085271 11 H 2.213879 3.482684 3.830823 3.399174 2.168396 12 H 2.135135 3.495524 4.632217 4.790962 3.984470 13 H 3.489080 2.135101 2.735263 4.072012 4.891620 14 H 3.484123 2.193957 1.091493 2.150965 3.412982 15 H 2.135609 2.787848 4.217960 4.844556 4.545434 16 H 2.776658 2.137108 3.467191 4.602298 4.930518 17 S 3.137075 2.753185 2.314966 2.759002 3.065293 18 O 2.480048 2.862113 2.871937 2.939406 2.529111 19 O 4.427809 3.902778 2.994797 3.154298 3.692313 6 7 8 9 10 6 C 0.000000 7 C 2.459439 0.000000 8 C 3.772446 2.979936 0.000000 9 H 3.388030 5.220273 4.553778 0.000000 10 H 2.160553 4.481538 5.315296 2.492111 0.000000 11 H 1.091182 2.704972 4.649409 4.301697 2.521561 12 H 2.722851 1.080794 4.058612 5.840185 4.644388 13 H 4.646167 4.056626 1.079215 4.750961 5.954182 14 H 3.845340 4.660424 2.673535 2.483624 4.302506 15 H 3.468352 1.081195 2.757925 5.896555 5.454755 16 H 4.224384 2.754326 1.079297 5.527886 5.998908 17 S 2.956635 4.284472 3.606691 3.420712 3.832003 18 O 1.939486 3.469109 3.918909 3.799136 3.213329 19 O 4.014604 5.649192 4.717311 3.371741 4.206525 11 12 13 14 15 11 H 0.000000 12 H 2.531930 0.000000 13 H 5.589672 5.136269 0.000000 14 H 4.914235 5.602413 2.492011 0.000000 15 H 3.782857 1.803389 3.778615 4.951140 0.000000 16 H 4.936881 3.779124 1.799236 3.752540 2.171683 17 S 3.634301 4.931793 3.974199 2.799351 4.890388 18 O 2.307754 3.857588 4.610647 3.727229 4.286065 19 O 4.669209 6.275988 4.850118 3.135163 6.272245 16 17 18 19 16 H 0.000000 17 S 4.362028 0.000000 18 O 4.450578 1.471381 0.000000 19 O 5.586480 1.429346 2.614577 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575529 -0.354789 -0.188588 2 6 0 -1.037340 0.911917 0.377177 3 6 0 0.199311 0.766645 1.173402 4 6 0 0.548275 -0.463511 1.712880 5 6 0 0.100436 -1.654134 1.099348 6 6 0 -0.693099 -1.544340 -0.035084 7 6 0 -2.780671 -0.466407 -0.762367 8 6 0 -1.614888 2.107114 0.185242 9 1 0 1.269456 -0.522734 2.530740 10 1 0 0.490529 -2.614173 1.421788 11 1 0 -0.896884 -2.405557 -0.673406 12 1 0 -3.162126 -1.390648 -1.172715 13 1 0 -1.233232 3.025954 0.603306 14 1 0 0.617714 1.683021 1.593582 15 1 0 -3.473196 0.358064 -0.860544 16 1 0 -2.515324 2.250030 -0.392401 17 16 0 1.416027 0.396394 -0.760915 18 8 0 0.645805 -0.774715 -1.208378 19 8 0 2.775153 0.457062 -0.322593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5722692 0.9411927 0.8526405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7160149633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 0.029711 0.005422 -0.013977 Ang= 3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.651844228940E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031261 -0.000046630 0.000160500 2 6 0.000675263 -0.000347185 0.000064513 3 6 -0.000100026 -0.000116103 -0.000160520 4 6 0.000067628 0.000260943 -0.000038390 5 6 0.000073413 -0.000066245 -0.000168796 6 6 -0.000064492 0.000357070 0.000108499 7 6 0.000117668 -0.000030106 -0.000484352 8 6 -0.000180448 0.000116023 0.000252436 9 1 0.000014602 0.000001390 -0.000002164 10 1 0.000003595 -0.000010668 0.000014692 11 1 -0.000154176 -0.000090022 0.000140947 12 1 -0.000008223 0.000002083 0.000000248 13 1 0.000005678 -0.000001430 -0.000009240 14 1 0.000094506 -0.000015019 -0.000164417 15 1 -0.000027520 -0.000016331 -0.000004600 16 1 0.000002254 0.000036731 0.000004574 17 16 -0.000429410 -0.000000332 0.000275253 18 8 0.000125316 -0.000054436 -0.000029583 19 8 -0.000184368 0.000020268 0.000040401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675263 RMS 0.000171711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001811325 RMS 0.000278053 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06000 0.00152 0.00974 0.01080 0.01186 Eigenvalues --- 0.01714 0.01837 0.01945 0.01952 0.02061 Eigenvalues --- 0.02496 0.02897 0.04265 0.04416 0.04666 Eigenvalues --- 0.05400 0.07252 0.07799 0.08524 0.08566 Eigenvalues --- 0.08709 0.10175 0.10471 0.10681 0.10792 Eigenvalues --- 0.10934 0.14010 0.14476 0.14797 0.15836 Eigenvalues --- 0.18099 0.19928 0.25972 0.26357 0.26846 Eigenvalues --- 0.26940 0.27229 0.27886 0.27945 0.28107 Eigenvalues --- 0.29195 0.36835 0.37870 0.38962 0.45585 Eigenvalues --- 0.50080 0.56078 0.60850 0.75413 0.76256 Eigenvalues --- 0.77751 Eigenvectors required to have negative eigenvalues: R13 R18 D15 D23 D24 1 0.78078 -0.19767 0.19504 -0.19228 -0.16392 D31 D17 R8 D5 R10 1 0.16123 0.15362 0.14915 -0.14260 -0.13526 RFO step: Lambda0=3.466573392D-06 Lambda=-2.36225130D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07613388 RMS(Int)= 0.00129999 Iteration 2 RMS(Cart)= 0.00233247 RMS(Int)= 0.00027145 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00027145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81200 0.00011 0.00000 0.00017 -0.00007 2.81193 R2 2.81390 -0.00028 0.00000 -0.00204 -0.00221 2.81169 R3 2.53114 0.00015 0.00000 0.00129 0.00129 2.53243 R4 2.79295 -0.00030 0.00000 -0.00128 -0.00132 2.79163 R5 2.53455 0.00017 0.00000 0.00082 0.00082 2.53537 R6 2.62263 -0.00028 0.00000 -0.00111 -0.00095 2.62169 R7 2.06262 -0.00004 0.00000 0.00063 0.00063 2.06325 R8 2.66884 -0.00001 0.00000 0.00087 0.00111 2.66995 R9 2.06362 0.00001 0.00000 -0.00017 -0.00017 2.06344 R10 2.62440 -0.00004 0.00000 -0.00229 -0.00221 2.62219 R11 2.05087 0.00002 0.00000 0.00053 0.00053 2.05140 R12 2.06203 0.00002 0.00000 0.00112 0.00112 2.06315 R13 3.66510 -0.00053 0.00000 0.02200 0.02200 3.68709 R14 2.04240 0.00000 0.00000 0.00012 0.00012 2.04253 R15 2.04316 0.00001 0.00000 -0.00011 -0.00011 2.04305 R16 2.03942 0.00000 0.00000 0.00022 0.00022 2.03964 R17 2.03958 0.00000 0.00000 -0.00009 -0.00009 2.03949 R18 2.78051 -0.00020 0.00000 -0.00161 -0.00161 2.77889 R19 2.70107 -0.00016 0.00000 0.00044 0.00044 2.70152 A1 2.01143 -0.00036 0.00000 0.00141 0.00003 2.01146 A2 2.16425 0.00036 0.00000 0.00150 0.00204 2.16629 A3 2.10690 0.00000 0.00000 -0.00207 -0.00153 2.10537 A4 2.00841 0.00022 0.00000 0.00534 0.00417 2.01258 A5 2.15127 0.00004 0.00000 0.00089 0.00143 2.15270 A6 2.12350 -0.00026 0.00000 -0.00618 -0.00563 2.11787 A7 2.10241 0.00008 0.00000 -0.00393 -0.00454 2.09787 A8 2.03265 -0.00003 0.00000 0.00052 0.00084 2.03349 A9 2.09226 -0.00002 0.00000 0.00062 0.00086 2.09312 A10 2.09285 -0.00012 0.00000 -0.00250 -0.00271 2.09014 A11 2.10047 0.00004 0.00000 0.00176 0.00187 2.10234 A12 2.08180 0.00007 0.00000 0.00104 0.00116 2.08296 A13 2.05941 -0.00003 0.00000 0.00199 0.00171 2.06112 A14 2.09753 -0.00003 0.00000 -0.00111 -0.00094 2.09659 A15 2.11532 0.00005 0.00000 -0.00086 -0.00073 2.11459 A16 2.07828 0.00029 0.00000 0.01540 0.01477 2.09305 A17 2.04826 -0.00001 0.00000 -0.00444 -0.00412 2.04414 A18 1.60054 -0.00057 0.00000 -0.02012 -0.02009 1.58044 A19 2.12018 -0.00022 0.00000 -0.00745 -0.00722 2.11296 A20 1.70225 -0.00017 0.00000 -0.00471 -0.00451 1.69774 A21 1.65914 0.00052 0.00000 0.01233 0.01226 1.67141 A22 2.15491 -0.00001 0.00000 -0.00068 -0.00068 2.15423 A23 2.15515 0.00004 0.00000 0.00112 0.00112 2.15626 A24 1.97312 -0.00003 0.00000 -0.00044 -0.00044 1.97268 A25 2.15433 -0.00003 0.00000 -0.00077 -0.00077 2.15357 A26 2.15776 0.00005 0.00000 0.00141 0.00141 2.15918 A27 1.97102 -0.00002 0.00000 -0.00064 -0.00064 1.97038 A28 2.24566 0.00012 0.00000 0.00036 0.00036 2.24602 A29 2.08660 -0.00181 0.00000 -0.01296 -0.01296 2.07364 D1 -0.14495 0.00017 0.00000 0.09956 0.09954 -0.04541 D2 2.99227 0.00015 0.00000 0.11203 0.11201 3.10428 D3 2.95924 0.00029 0.00000 0.12507 0.12513 3.08437 D4 -0.18672 0.00027 0.00000 0.13754 0.13759 -0.04913 D5 0.58918 -0.00019 0.00000 -0.07897 -0.07902 0.51016 D6 -2.83480 0.00000 0.00000 -0.06701 -0.06692 -2.90173 D7 -1.14898 0.00029 0.00000 -0.06402 -0.06388 -1.21286 D8 -2.51634 -0.00032 0.00000 -0.10366 -0.10372 -2.62006 D9 0.34285 -0.00012 0.00000 -0.09169 -0.09162 0.25123 D10 2.02868 0.00017 0.00000 -0.08870 -0.08858 1.94010 D11 3.13901 -0.00006 0.00000 -0.00797 -0.00797 3.13104 D12 -0.00542 -0.00007 0.00000 -0.00844 -0.00844 -0.01386 D13 -0.04193 0.00006 0.00000 0.01895 0.01896 -0.02297 D14 3.09682 0.00005 0.00000 0.01848 0.01849 3.11531 D15 -0.36030 -0.00009 0.00000 -0.06805 -0.06812 -0.42842 D16 3.13451 -0.00016 0.00000 -0.05973 -0.05983 3.07467 D17 2.78559 -0.00006 0.00000 -0.08032 -0.08033 2.70525 D18 -0.00280 -0.00014 0.00000 -0.07199 -0.07204 -0.07484 D19 3.12923 0.00002 0.00000 -0.00092 -0.00088 3.12836 D20 0.00113 0.00001 0.00000 -0.00121 -0.00116 -0.00003 D21 -0.01700 0.00000 0.00000 0.01238 0.01234 -0.00467 D22 3.13808 -0.00001 0.00000 0.01209 0.01205 -3.13305 D23 0.46067 0.00000 0.00000 0.00625 0.00600 0.46667 D24 -2.81800 -0.00010 0.00000 0.00888 0.00880 -2.80920 D25 -3.04612 0.00008 0.00000 -0.00242 -0.00263 -3.04875 D26 -0.04161 -0.00003 0.00000 0.00021 0.00017 -0.04144 D27 -0.00735 -0.00010 0.00000 0.01746 0.01752 0.01016 D28 2.97788 -0.00022 0.00000 0.01751 0.01769 2.99557 D29 -3.01334 0.00001 0.00000 0.01480 0.01468 -2.99865 D30 -0.02810 -0.00011 0.00000 0.01484 0.01486 -0.01325 D31 -0.52209 0.00007 0.00000 0.01651 0.01682 -0.50526 D32 2.91394 -0.00017 0.00000 0.00332 0.00352 2.91746 D33 1.15676 -0.00063 0.00000 -0.00655 -0.00644 1.15032 D34 2.77754 0.00020 0.00000 0.01649 0.01666 2.79420 D35 -0.06962 -0.00004 0.00000 0.00330 0.00337 -0.06626 D36 -1.82680 -0.00050 0.00000 -0.00658 -0.00660 -1.83340 D37 1.20756 -0.00023 0.00000 -0.02277 -0.02298 1.18458 D38 -0.88034 -0.00041 0.00000 -0.03449 -0.03426 -0.91460 D39 -3.02214 -0.00026 0.00000 -0.02858 -0.02860 -3.05074 D40 1.83838 -0.00019 0.00000 0.02737 0.02737 1.86575 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.279110 0.001800 NO RMS Displacement 0.076258 0.001200 NO Predicted change in Energy=-1.310614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552831 -0.373125 -0.201341 2 6 0 -1.053778 0.911038 0.360831 3 6 0 0.198025 0.815593 1.139419 4 6 0 0.557753 -0.383070 1.738172 5 6 0 0.103836 -1.604127 1.191177 6 6 0 -0.686371 -1.555953 0.051576 7 6 0 -2.701133 -0.500641 -0.880329 8 6 0 -1.684108 2.083573 0.193802 9 1 0 1.287422 -0.398971 2.550351 10 1 0 0.488195 -2.546554 1.568700 11 1 0 -0.891667 -2.456777 -0.530094 12 1 0 -3.048472 -1.437670 -1.292143 13 1 0 -1.329151 3.013513 0.611137 14 1 0 0.616602 1.754902 1.506265 15 1 0 -3.377189 0.321335 -1.070478 16 1 0 -2.603414 2.195838 -0.360324 17 16 0 1.396714 0.372123 -0.771878 18 8 0 0.668962 -0.845654 -1.158979 19 8 0 2.750668 0.502183 -0.331885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488007 0.000000 3 C 2.505231 1.477268 0.000000 4 C 2.866422 2.483710 1.387337 0.000000 5 C 2.489783 2.890606 2.422106 1.412878 0.000000 6 C 1.487885 2.513299 2.754957 2.401688 1.387602 7 C 1.340105 2.499418 3.770539 4.182189 3.657413 8 C 2.491734 1.341660 2.458534 3.673601 4.217894 9 H 3.954683 3.462851 2.157008 1.091927 2.168094 10 H 3.467366 3.973861 3.401840 2.171226 1.085552 11 H 2.210615 3.487435 3.831854 3.397956 2.163518 12 H 2.135426 3.496792 4.639981 4.826992 4.016420 13 H 3.489910 2.135155 2.728040 4.045664 4.869549 14 H 3.485808 2.194151 1.091826 2.151318 3.412520 15 H 2.136810 2.791886 4.232031 4.885536 4.576027 16 H 2.780031 2.138258 3.464443 4.587748 4.916919 17 S 3.095274 2.752884 2.299256 2.752185 3.070942 18 O 2.465099 2.891993 2.874745 2.935956 2.533354 19 O 4.393553 3.888551 2.962929 3.142878 3.709714 6 7 8 9 10 6 C 0.000000 7 C 2.457925 0.000000 8 C 3.776487 2.977626 0.000000 9 H 3.387971 5.261984 4.532807 0.000000 10 H 2.159297 4.511686 5.295972 2.492893 0.000000 11 H 1.091774 2.687620 4.665487 4.297922 2.513367 12 H 2.720127 1.080860 4.058161 5.885884 4.682100 13 H 4.648257 4.056610 1.079329 4.717209 5.927396 14 H 3.843907 4.668048 2.669054 2.485817 4.303826 15 H 3.467523 1.081135 2.751437 5.948768 5.489193 16 H 4.233279 2.747900 1.079251 5.508509 5.980758 17 S 2.955469 4.191160 3.654184 3.412292 3.849986 18 O 1.951127 3.399149 3.993410 3.786971 3.219623 19 O 4.024451 5.570330 4.737549 3.355659 4.245681 11 12 13 14 15 11 H 0.000000 12 H 2.504218 0.000000 13 H 5.605165 5.137272 0.000000 14 H 4.915270 5.608598 2.484213 0.000000 15 H 3.766662 1.803133 3.777579 4.964382 0.000000 16 H 4.960416 3.777399 1.798909 3.747944 2.148675 17 S 3.646618 4.827598 4.039804 2.776795 4.783501 18 O 2.329544 3.766634 4.692434 3.724133 4.212010 19 O 4.696949 6.189923 4.882724 3.082586 6.174856 16 17 18 19 16 H 0.000000 17 S 4.415466 0.000000 18 O 4.538389 1.470528 0.000000 19 O 5.615645 1.429581 2.614240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554184 -0.378910 -0.176122 2 6 0 -1.049452 0.914842 0.358310 3 6 0 0.213535 0.833800 1.120292 4 6 0 0.583953 -0.354591 1.732844 5 6 0 0.124455 -1.584932 1.211935 6 6 0 -0.682066 -1.556188 0.083157 7 6 0 -2.711854 -0.519048 -0.836458 8 6 0 -1.684218 2.083570 0.181678 9 1 0 1.325197 -0.356385 2.534629 10 1 0 0.515873 -2.520610 1.598873 11 1 0 -0.894041 -2.466499 -0.481086 12 1 0 -3.063363 -1.463072 -1.228271 13 1 0 -1.325001 3.020607 0.579014 14 1 0 0.635627 1.779499 1.466090 15 1 0 -3.392041 0.298726 -1.029965 16 1 0 -2.611561 2.185534 -0.360928 17 16 0 1.385546 0.361779 -0.800688 18 8 0 0.654523 -0.863162 -1.157867 19 8 0 2.745422 0.500971 -0.382279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5507765 0.9454995 0.8635907 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8534646474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.023688 -0.001896 -0.007871 Ang= 2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646655585086E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110963 0.000109004 0.000060712 2 6 -0.001067605 0.000562816 -0.000232733 3 6 -0.000096682 0.000163912 0.000354290 4 6 -0.000167446 -0.000388039 0.000171639 5 6 0.000078484 0.000208189 0.000083727 6 6 -0.000333963 -0.000804530 0.000235312 7 6 0.000030661 0.000138859 0.000249662 8 6 0.000085235 -0.000214541 -0.000079978 9 1 0.000008718 -0.000014359 -0.000011384 10 1 0.000033636 0.000023153 -0.000033147 11 1 0.000135872 0.000084208 -0.000139894 12 1 0.000005554 -0.000006432 0.000008987 13 1 0.000001340 0.000007100 -0.000000789 14 1 -0.000019979 0.000070194 0.000122078 15 1 0.000040946 0.000025962 -0.000002353 16 1 -0.000010003 -0.000051700 -0.000003094 17 16 0.000757754 -0.000049115 -0.000442108 18 8 -0.000052840 0.000154506 -0.000134160 19 8 0.000459355 -0.000019188 -0.000206767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067605 RMS 0.000267085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003912822 RMS 0.000570186 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06566 0.00216 0.00900 0.01076 0.01139 Eigenvalues --- 0.01708 0.01822 0.01934 0.01949 0.02051 Eigenvalues --- 0.02494 0.02892 0.04221 0.04415 0.04635 Eigenvalues --- 0.05480 0.07274 0.07812 0.08524 0.08563 Eigenvalues --- 0.08709 0.10176 0.10468 0.10682 0.10793 Eigenvalues --- 0.10930 0.14013 0.14483 0.14795 0.15832 Eigenvalues --- 0.18078 0.19986 0.25972 0.26372 0.26846 Eigenvalues --- 0.26942 0.27248 0.27914 0.27945 0.28108 Eigenvalues --- 0.29887 0.36838 0.37887 0.38971 0.45588 Eigenvalues --- 0.50129 0.56091 0.61173 0.75511 0.76601 Eigenvalues --- 0.78678 Eigenvectors required to have negative eigenvalues: R13 D23 R18 D15 D31 1 -0.78457 0.19310 0.19280 -0.18603 -0.16458 D24 D5 D17 R8 D34 1 0.16066 0.15643 -0.15320 -0.14618 -0.13436 RFO step: Lambda0=2.513597745D-05 Lambda=-7.51495953D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01978298 RMS(Int)= 0.00010094 Iteration 2 RMS(Cart)= 0.00018656 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81193 -0.00023 0.00000 -0.00002 -0.00003 2.81189 R2 2.81169 0.00048 0.00000 0.00129 0.00127 2.81297 R3 2.53243 -0.00021 0.00000 -0.00047 -0.00047 2.53196 R4 2.79163 0.00042 0.00000 0.00115 0.00115 2.79278 R5 2.53537 -0.00025 0.00000 -0.00057 -0.00057 2.53480 R6 2.62169 0.00049 0.00000 0.00132 0.00134 2.62302 R7 2.06325 0.00009 0.00000 -0.00025 -0.00025 2.06301 R8 2.66995 0.00005 0.00000 -0.00159 -0.00158 2.66837 R9 2.06344 0.00000 0.00000 0.00007 0.00007 2.06351 R10 2.62219 0.00004 0.00000 0.00177 0.00177 2.62396 R11 2.05140 -0.00002 0.00000 -0.00022 -0.00022 2.05118 R12 2.06315 -0.00002 0.00000 -0.00046 -0.00046 2.06270 R13 3.68709 0.00133 0.00000 -0.01404 -0.01404 3.67306 R14 2.04253 0.00000 0.00000 -0.00005 -0.00005 2.04248 R15 2.04305 -0.00001 0.00000 0.00007 0.00007 2.04312 R16 2.03964 0.00001 0.00000 -0.00008 -0.00008 2.03956 R17 2.03949 0.00000 0.00000 0.00010 0.00010 2.03959 R18 2.77889 0.00037 0.00000 0.00188 0.00188 2.78077 R19 2.70152 0.00037 0.00000 0.00024 0.00024 2.70176 A1 2.01146 0.00068 0.00000 0.00107 0.00097 2.01243 A2 2.16629 -0.00059 0.00000 -0.00161 -0.00157 2.16472 A3 2.10537 -0.00009 0.00000 0.00048 0.00052 2.10589 A4 2.01258 -0.00039 0.00000 -0.00182 -0.00189 2.01070 A5 2.15270 0.00000 0.00000 -0.00026 -0.00023 2.15247 A6 2.11787 0.00039 0.00000 0.00210 0.00213 2.12000 A7 2.09787 -0.00008 0.00000 0.00022 0.00019 2.09806 A8 2.03349 0.00004 0.00000 -0.00040 -0.00038 2.03311 A9 2.09312 0.00003 0.00000 -0.00033 -0.00032 2.09280 A10 2.09014 0.00020 0.00000 0.00085 0.00084 2.09098 A11 2.10234 -0.00006 0.00000 -0.00092 -0.00091 2.10143 A12 2.08296 -0.00012 0.00000 -0.00015 -0.00014 2.08282 A13 2.06112 0.00004 0.00000 -0.00055 -0.00057 2.06055 A14 2.09659 0.00006 0.00000 0.00063 0.00065 2.09724 A15 2.11459 -0.00007 0.00000 -0.00015 -0.00014 2.11446 A16 2.09305 -0.00048 0.00000 -0.00519 -0.00524 2.08781 A17 2.04414 -0.00005 0.00000 0.00151 0.00153 2.04567 A18 1.58044 0.00107 0.00000 0.00586 0.00586 1.58631 A19 2.11296 0.00043 0.00000 0.00256 0.00257 2.11553 A20 1.69774 0.00029 0.00000 0.00247 0.00249 1.70024 A21 1.67141 -0.00105 0.00000 -0.00429 -0.00429 1.66711 A22 2.15423 0.00001 0.00000 0.00029 0.00029 2.15452 A23 2.15626 -0.00005 0.00000 -0.00051 -0.00051 2.15575 A24 1.97268 0.00003 0.00000 0.00022 0.00022 1.97291 A25 2.15357 0.00004 0.00000 0.00035 0.00035 2.15392 A26 2.15918 -0.00007 0.00000 -0.00069 -0.00069 2.15849 A27 1.97038 0.00003 0.00000 0.00034 0.00034 1.97071 A28 2.24602 -0.00026 0.00000 -0.00127 -0.00127 2.24475 A29 2.07364 0.00391 0.00000 0.00698 0.00698 2.08062 D1 -0.04541 -0.00010 0.00000 -0.02493 -0.02493 -0.07034 D2 3.10428 0.00000 0.00000 -0.02726 -0.02727 3.07701 D3 3.08437 -0.00028 0.00000 -0.03092 -0.03092 3.05345 D4 -0.04913 -0.00018 0.00000 -0.03326 -0.03325 -0.08238 D5 0.51016 0.00010 0.00000 0.02290 0.02290 0.53306 D6 -2.90173 -0.00019 0.00000 0.01882 0.01883 -2.88290 D7 -1.21286 -0.00081 0.00000 0.01713 0.01714 -1.19572 D8 -2.62006 0.00028 0.00000 0.02869 0.02868 -2.59138 D9 0.25123 -0.00001 0.00000 0.02460 0.02461 0.27584 D10 1.94010 -0.00064 0.00000 0.02291 0.02293 1.96302 D11 3.13104 0.00010 0.00000 0.00248 0.00248 3.13352 D12 -0.01386 0.00011 0.00000 0.00279 0.00279 -0.01108 D13 -0.02297 -0.00009 0.00000 -0.00382 -0.00381 -0.02679 D14 3.11531 -0.00007 0.00000 -0.00351 -0.00350 3.11181 D15 -0.42842 0.00011 0.00000 0.01325 0.01324 -0.41518 D16 3.07467 0.00015 0.00000 0.01483 0.01482 3.08949 D17 2.70525 0.00002 0.00000 0.01552 0.01552 2.72077 D18 -0.07484 0.00005 0.00000 0.01710 0.01710 -0.05774 D19 3.12836 -0.00005 0.00000 0.00034 0.00034 3.12870 D20 -0.00003 -0.00004 0.00000 0.00040 0.00040 0.00037 D21 -0.00467 0.00006 0.00000 -0.00212 -0.00212 -0.00679 D22 -3.13305 0.00006 0.00000 -0.00206 -0.00206 -3.13511 D23 0.46667 -0.00008 0.00000 0.00332 0.00330 0.46997 D24 -2.80920 0.00014 0.00000 0.00145 0.00145 -2.80775 D25 -3.04875 -0.00011 0.00000 0.00168 0.00166 -3.04709 D26 -0.04144 0.00010 0.00000 -0.00019 -0.00019 -0.04163 D27 0.01016 0.00022 0.00000 -0.00557 -0.00556 0.00460 D28 2.99557 0.00047 0.00000 -0.00600 -0.00598 2.98959 D29 -2.99865 0.00000 0.00000 -0.00366 -0.00367 -3.00232 D30 -0.01325 0.00025 0.00000 -0.00409 -0.00409 -0.01733 D31 -0.50526 -0.00004 0.00000 -0.00679 -0.00675 -0.51202 D32 2.91746 0.00034 0.00000 -0.00231 -0.00228 2.91518 D33 1.15032 0.00130 0.00000 0.00059 0.00060 1.15092 D34 2.79420 -0.00030 0.00000 -0.00642 -0.00640 2.78780 D35 -0.06626 0.00008 0.00000 -0.00195 -0.00194 -0.06819 D36 -1.83340 0.00103 0.00000 0.00095 0.00095 -1.83245 D37 1.18458 0.00052 0.00000 0.01289 0.01288 1.19746 D38 -0.91460 0.00081 0.00000 0.01704 0.01705 -0.89755 D39 -3.05074 0.00053 0.00000 0.01484 0.01483 -3.03590 D40 1.86575 0.00069 0.00000 -0.00998 -0.00998 1.85577 Item Value Threshold Converged? Maximum Force 0.003913 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.072358 0.001800 NO RMS Displacement 0.019762 0.001200 NO Predicted change in Energy=-2.532360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554153 -0.373195 -0.200962 2 6 0 -1.054480 0.912813 0.356377 3 6 0 0.192008 0.815209 1.144325 4 6 0 0.549794 -0.386678 1.739406 5 6 0 0.106703 -1.605590 1.181026 6 6 0 -0.677852 -1.552799 0.036592 7 6 0 -2.714659 -0.505343 -0.857455 8 6 0 -1.678067 2.086468 0.174940 9 1 0 1.272381 -0.404534 2.557901 10 1 0 0.494541 -2.548716 1.552869 11 1 0 -0.874399 -2.447993 -0.556232 12 1 0 -3.065176 -1.443099 -1.264826 13 1 0 -1.323087 3.018173 0.588190 14 1 0 0.604793 1.753130 1.520773 15 1 0 -3.398334 0.313794 -1.032188 16 1 0 -2.592019 2.197715 -0.388275 17 16 0 1.412498 0.378477 -0.760674 18 8 0 0.672120 -0.828935 -1.159885 19 8 0 2.767450 0.488662 -0.317924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487991 0.000000 3 C 2.504233 1.477877 0.000000 4 C 2.862133 2.484983 1.388044 0.000000 5 C 2.487395 2.893224 2.422579 1.412042 0.000000 6 C 1.488558 2.514628 2.755212 2.401360 1.388539 7 C 1.339858 2.498149 3.768248 4.173059 3.650484 8 C 2.491305 1.341360 2.460282 3.677958 4.222429 9 H 3.949887 3.463581 2.157123 1.091964 2.167285 10 H 3.464962 3.976586 3.402121 2.170774 1.085437 11 H 2.212029 3.487162 3.831136 3.398132 2.165703 12 H 2.135343 3.495929 4.638234 4.817618 4.008667 13 H 3.489631 2.135048 2.730906 4.052899 4.875955 14 H 3.485208 2.194342 1.091696 2.151651 3.412406 15 H 2.136327 2.789371 4.228378 4.874434 4.568111 16 H 2.778817 2.137640 3.465688 4.590981 4.920460 17 S 3.111159 2.760308 2.304203 2.753202 3.067869 18 O 2.466480 2.883381 2.871080 2.935378 2.530366 19 O 4.408257 3.904067 2.979548 3.149099 3.703014 6 7 8 9 10 6 C 0.000000 7 C 2.458672 0.000000 8 C 3.776750 2.976213 0.000000 9 H 3.388056 5.250839 4.537482 0.000000 10 H 2.159965 4.503776 5.301306 2.492518 0.000000 11 H 1.091533 2.692802 4.662814 4.299095 2.516435 12 H 2.721221 1.080833 4.056457 5.874203 4.672620 13 H 4.649126 4.054815 1.079287 4.725584 5.935034 14 H 3.844104 4.666415 2.670923 2.485321 4.303379 15 H 3.468067 1.081170 2.749336 5.934671 5.480051 16 H 4.232128 2.746214 1.079303 5.512281 5.985273 17 S 2.955507 4.221839 3.652972 3.412576 3.842341 18 O 1.943697 3.415617 3.975514 3.789771 3.216863 19 O 4.020367 5.597558 4.749582 3.362053 4.229852 11 12 13 14 15 11 H 0.000000 12 H 2.512254 0.000000 13 H 5.602677 5.135318 0.000000 14 H 4.914407 5.607505 2.487321 0.000000 15 H 3.771505 1.803272 3.774380 4.961282 0.000000 16 H 4.955908 3.774618 1.799118 3.749897 2.148005 17 S 3.641514 4.860234 4.033715 2.783354 4.818922 18 O 2.318936 3.788877 4.672992 3.722569 4.229744 19 O 4.684420 6.216739 4.894074 3.107535 6.209481 16 17 18 19 16 H 0.000000 17 S 4.414121 0.000000 18 O 4.517808 1.471521 0.000000 19 O 5.625809 1.429707 2.614454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559471 -0.377887 -0.179347 2 6 0 -1.052999 0.913972 0.357965 3 6 0 0.204983 0.825204 1.128497 4 6 0 0.572657 -0.370464 1.730046 5 6 0 0.122679 -1.595191 1.190206 6 6 0 -0.678591 -1.554336 0.056920 7 6 0 -2.729323 -0.517492 -0.817449 8 6 0 -1.680365 2.085244 0.174164 9 1 0 1.307162 -0.379644 2.538009 10 1 0 0.516872 -2.534279 1.565571 11 1 0 -0.882884 -2.455485 -0.524147 12 1 0 -3.084813 -1.459513 -1.210418 13 1 0 -1.320320 3.021274 0.573006 14 1 0 0.622281 1.767139 1.489635 15 1 0 -3.416313 0.299292 -0.990185 16 1 0 -2.602572 2.190152 -0.376673 17 16 0 1.397910 0.370827 -0.789789 18 8 0 0.652993 -0.841095 -1.166244 19 8 0 2.759083 0.486538 -0.368029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591035 0.9420468 0.8590090 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7661182310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003727 0.001033 0.000643 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644078733217E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018787 -0.000002661 0.000040449 2 6 0.000016714 -0.000049545 0.000005875 3 6 -0.000002960 0.000044936 -0.000050988 4 6 0.000000722 -0.000072927 0.000040357 5 6 0.000022447 0.000009022 0.000026633 6 6 -0.000005097 0.000052511 -0.000056996 7 6 -0.000011807 -0.000025741 -0.000016300 8 6 0.000015666 0.000031827 -0.000007456 9 1 -0.000001086 0.000000104 0.000007102 10 1 0.000000662 -0.000005098 0.000001752 11 1 -0.000002147 -0.000001545 -0.000000751 12 1 -0.000000770 0.000001318 -0.000002826 13 1 -0.000001405 0.000001110 0.000000901 14 1 -0.000008935 0.000012120 0.000024109 15 1 -0.000007260 -0.000000684 -0.000000497 16 1 -0.000001223 0.000006851 -0.000003740 17 16 -0.000006506 0.000047332 -0.000043816 18 8 -0.000035625 -0.000049949 0.000022659 19 8 0.000009821 0.000001021 0.000013534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072927 RMS 0.000025074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062980 RMS 0.000020383 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05965 0.00201 0.00954 0.01076 0.01158 Eigenvalues --- 0.01685 0.01795 0.01917 0.01951 0.02044 Eigenvalues --- 0.02501 0.02891 0.04151 0.04412 0.04603 Eigenvalues --- 0.05499 0.07300 0.07808 0.08524 0.08566 Eigenvalues --- 0.08731 0.10173 0.10469 0.10682 0.10793 Eigenvalues --- 0.10930 0.14026 0.14520 0.14798 0.15860 Eigenvalues --- 0.18139 0.20186 0.25974 0.26376 0.26846 Eigenvalues --- 0.26942 0.27258 0.27916 0.27946 0.28109 Eigenvalues --- 0.29953 0.36852 0.37909 0.39014 0.45603 Eigenvalues --- 0.50173 0.56098 0.61271 0.75544 0.76736 Eigenvalues --- 0.80062 Eigenvectors required to have negative eigenvalues: R13 R18 D23 D15 D31 1 -0.78793 0.19582 0.18924 -0.17972 -0.16206 D24 D5 R8 D17 R10 1 0.15988 0.15649 -0.14833 -0.13992 0.13599 RFO step: Lambda0=2.190159971D-08 Lambda=-3.81379675D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216330 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81189 0.00002 0.00000 -0.00004 -0.00004 2.81185 R2 2.81297 -0.00003 0.00000 -0.00006 -0.00006 2.81291 R3 2.53196 0.00003 0.00000 0.00002 0.00002 2.53199 R4 2.79278 0.00000 0.00000 -0.00008 -0.00008 2.79270 R5 2.53480 0.00003 0.00000 0.00007 0.00007 2.53487 R6 2.62302 0.00005 0.00000 -0.00005 -0.00005 2.62298 R7 2.06301 0.00002 0.00000 0.00003 0.00003 2.06303 R8 2.66837 -0.00003 0.00000 0.00007 0.00007 2.66845 R9 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R10 2.62396 0.00004 0.00000 -0.00005 -0.00005 2.62391 R11 2.05118 0.00001 0.00000 0.00001 0.00001 2.05119 R12 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R13 3.67306 -0.00002 0.00000 0.00007 0.00007 3.67313 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00001 0.00001 2.04312 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78077 0.00003 0.00000 -0.00006 -0.00006 2.78071 R19 2.70176 0.00001 0.00000 -0.00006 -0.00006 2.70170 A1 2.01243 -0.00002 0.00000 -0.00007 -0.00007 2.01236 A2 2.16472 0.00004 0.00000 0.00018 0.00018 2.16490 A3 2.10589 -0.00002 0.00000 -0.00011 -0.00011 2.10578 A4 2.01070 0.00002 0.00000 0.00004 0.00004 2.01074 A5 2.15247 0.00003 0.00000 0.00005 0.00005 2.15253 A6 2.12000 -0.00004 0.00000 -0.00009 -0.00009 2.11991 A7 2.09806 0.00000 0.00000 0.00034 0.00034 2.09839 A8 2.03311 0.00000 0.00000 -0.00003 -0.00003 2.03308 A9 2.09280 0.00000 0.00000 -0.00011 -0.00011 2.09269 A10 2.09098 -0.00002 0.00000 0.00003 0.00003 2.09101 A11 2.10143 0.00001 0.00000 -0.00001 -0.00001 2.10143 A12 2.08282 0.00001 0.00000 -0.00001 -0.00001 2.08280 A13 2.06055 0.00002 0.00000 -0.00001 -0.00001 2.06054 A14 2.09724 -0.00001 0.00000 0.00000 0.00000 2.09724 A15 2.11446 -0.00001 0.00000 0.00003 0.00003 2.11449 A16 2.08781 0.00001 0.00000 -0.00009 -0.00009 2.08771 A17 2.04567 0.00001 0.00000 0.00003 0.00003 2.04571 A18 1.58631 -0.00004 0.00000 0.00034 0.00034 1.58665 A19 2.11553 -0.00002 0.00000 0.00002 0.00002 2.11556 A20 1.70024 0.00006 0.00000 0.00005 0.00005 1.70029 A21 1.66711 -0.00002 0.00000 -0.00024 -0.00024 1.66687 A22 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A23 2.15575 0.00001 0.00000 0.00002 0.00002 2.15577 A24 1.97291 -0.00001 0.00000 -0.00003 -0.00003 1.97288 A25 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A26 2.15849 0.00001 0.00000 0.00004 0.00004 2.15853 A27 1.97071 0.00000 0.00000 -0.00003 -0.00003 1.97068 A28 2.24475 0.00000 0.00000 0.00016 0.00016 2.24491 A29 2.08062 0.00006 0.00000 0.00015 0.00015 2.08077 D1 -0.07034 -0.00002 0.00000 -0.00290 -0.00290 -0.07324 D2 3.07701 -0.00002 0.00000 -0.00353 -0.00353 3.07348 D3 3.05345 -0.00002 0.00000 -0.00301 -0.00301 3.05045 D4 -0.08238 -0.00001 0.00000 -0.00363 -0.00363 -0.08601 D5 0.53306 0.00001 0.00000 0.00167 0.00167 0.53473 D6 -2.88290 0.00000 0.00000 0.00151 0.00151 -2.88138 D7 -1.19572 -0.00004 0.00000 0.00142 0.00142 -1.19430 D8 -2.59138 0.00001 0.00000 0.00176 0.00176 -2.58962 D9 0.27584 0.00000 0.00000 0.00161 0.00161 0.27745 D10 1.96302 -0.00004 0.00000 0.00152 0.00152 1.96454 D11 3.13352 0.00000 0.00000 -0.00017 -0.00017 3.13334 D12 -0.01108 0.00000 0.00000 -0.00029 -0.00029 -0.01136 D13 -0.02679 0.00000 0.00000 -0.00028 -0.00028 -0.02706 D14 3.11181 0.00000 0.00000 -0.00039 -0.00039 3.11142 D15 -0.41518 0.00001 0.00000 0.00258 0.00258 -0.41260 D16 3.08949 0.00002 0.00000 0.00203 0.00203 3.09152 D17 2.72077 0.00001 0.00000 0.00320 0.00320 2.72397 D18 -0.05774 0.00001 0.00000 0.00264 0.00264 -0.05510 D19 3.12870 0.00000 0.00000 0.00011 0.00011 3.12881 D20 0.00037 0.00000 0.00000 0.00012 0.00012 0.00049 D21 -0.00679 0.00000 0.00000 -0.00056 -0.00056 -0.00734 D22 -3.13511 0.00000 0.00000 -0.00055 -0.00055 -3.13566 D23 0.46997 0.00001 0.00000 -0.00076 -0.00076 0.46921 D24 -2.80775 0.00000 0.00000 -0.00066 -0.00066 -2.80841 D25 -3.04709 0.00000 0.00000 -0.00016 -0.00016 -3.04726 D26 -0.04163 -0.00001 0.00000 -0.00007 -0.00007 -0.04170 D27 0.00460 -0.00002 0.00000 -0.00064 -0.00064 0.00396 D28 2.98959 -0.00001 0.00000 -0.00045 -0.00045 2.98914 D29 -3.00232 -0.00001 0.00000 -0.00074 -0.00074 -3.00306 D30 -0.01733 0.00000 0.00000 -0.00054 -0.00054 -0.01788 D31 -0.51202 0.00000 0.00000 0.00021 0.00021 -0.51180 D32 2.91518 0.00001 0.00000 0.00037 0.00037 2.91555 D33 1.15092 -0.00001 0.00000 0.00062 0.00062 1.15154 D34 2.78780 -0.00001 0.00000 0.00002 0.00002 2.78782 D35 -0.06819 0.00000 0.00000 0.00018 0.00018 -0.06801 D36 -1.83245 -0.00001 0.00000 0.00043 0.00043 -1.83202 D37 1.19746 -0.00003 0.00000 -0.00053 -0.00053 1.19693 D38 -0.89755 -0.00004 0.00000 -0.00049 -0.00049 -0.89804 D39 -3.03590 -0.00003 0.00000 -0.00048 -0.00048 -3.03638 D40 1.85577 -0.00002 0.00000 -0.00021 -0.00021 1.85555 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007511 0.001800 NO RMS Displacement 0.002163 0.001200 NO Predicted change in Energy=-1.797374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554401 -0.373396 -0.200500 2 6 0 -1.054274 0.912645 0.356294 3 6 0 0.191163 0.814708 1.145779 4 6 0 0.549178 -0.387527 1.739963 5 6 0 0.107042 -1.606199 1.180208 6 6 0 -0.677480 -1.552748 0.035811 7 6 0 -2.715772 -0.505989 -0.855396 8 6 0 -1.676220 2.086852 0.172547 9 1 0 1.271211 -0.405762 2.558940 10 1 0 0.495453 -2.549446 1.551161 11 1 0 -0.873610 -2.447495 -0.557837 12 1 0 -3.066404 -1.443831 -1.262466 13 1 0 -1.320818 3.018595 0.585342 14 1 0 0.603200 1.752453 1.523525 15 1 0 -3.400162 0.312813 -1.028927 16 1 0 -2.589133 2.198578 -0.392250 17 16 0 1.412025 0.380008 -0.760578 18 8 0 0.672302 -0.827635 -1.160185 19 8 0 2.766762 0.490936 -0.317451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.504207 1.477833 0.000000 4 C 2.861930 2.485165 1.388020 0.000000 5 C 2.487278 2.893452 2.422613 1.412080 0.000000 6 C 1.488525 2.514527 2.755253 2.401367 1.388515 7 C 1.339870 2.498258 3.768185 4.172508 3.649990 8 C 2.491349 1.341395 2.460213 3.678551 4.223035 9 H 3.949638 3.463773 2.157098 1.091965 2.167312 10 H 3.464883 3.976862 3.402125 2.170812 1.085441 11 H 2.212025 3.486949 3.831190 3.398187 2.165700 12 H 2.135358 3.496002 4.638145 4.816927 4.007964 13 H 3.489658 2.135073 2.730805 4.053604 4.876615 14 H 3.485217 2.194293 1.091710 2.151576 3.412416 15 H 2.136353 2.789593 4.228340 4.873860 4.567643 16 H 2.778936 2.137694 3.465642 4.591652 4.921210 17 S 3.111429 2.759301 2.305139 2.754328 3.068331 18 O 2.466888 2.882594 2.871630 2.935935 2.530439 19 O 4.408310 3.902831 2.979862 3.149973 3.703387 6 7 8 9 10 6 C 0.000000 7 C 2.458575 0.000000 8 C 3.776621 2.976602 0.000000 9 H 3.388090 5.250121 4.538209 0.000000 10 H 2.159968 4.503243 5.302074 2.492549 0.000000 11 H 1.091538 2.692870 4.662397 4.299212 2.516465 12 H 2.721093 1.080831 4.056796 5.873298 4.671799 13 H 4.648984 4.055159 1.079285 4.726513 5.935884 14 H 3.844189 4.666412 2.670714 2.485199 4.303336 15 H 3.467994 1.081174 2.750042 5.933874 5.479524 16 H 4.232033 2.746856 1.079300 5.513108 5.986254 17 S 2.955641 4.222877 3.649835 3.414156 3.842648 18 O 1.943735 3.416928 3.973155 3.790588 3.216723 19 O 4.020478 5.598341 4.746275 3.363683 4.230187 11 12 13 14 15 11 H 0.000000 12 H 2.512408 0.000000 13 H 5.602231 5.135632 0.000000 14 H 4.914529 5.607492 2.486996 0.000000 15 H 3.771563 1.803255 3.775023 4.961298 0.000000 16 H 4.955444 3.775209 1.799094 3.749694 2.149241 17 S 3.641429 4.861544 4.030146 2.784768 4.820132 18 O 2.318752 3.790525 4.670426 3.723429 4.231171 19 O 4.684493 6.217894 4.890031 3.108314 6.210385 16 17 18 19 16 H 0.000000 17 S 4.410457 0.000000 18 O 4.514935 1.471488 0.000000 19 O 5.622032 1.429678 2.614497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560008 -0.376391 -0.179683 2 6 0 -1.051656 0.913768 0.359869 3 6 0 0.205236 0.821625 1.131699 4 6 0 0.571848 -0.376108 1.729723 5 6 0 0.121442 -1.598933 1.185845 6 6 0 -0.679801 -1.554072 0.052721 7 6 0 -2.730884 -0.513759 -0.816417 8 6 0 -1.676143 2.086656 0.176317 9 1 0 1.305832 -0.388226 2.538121 10 1 0 0.515187 -2.539394 1.558245 11 1 0 -0.884700 -2.453287 -0.531132 12 1 0 -3.087531 -1.454615 -1.211120 13 1 0 -1.314643 3.021456 0.576720 14 1 0 0.622850 1.762147 1.496180 15 1 0 -3.417686 0.303823 -0.986124 16 1 0 -2.597246 2.194240 -0.375847 17 16 0 1.397929 0.372152 -0.789010 18 8 0 0.652321 -0.838366 -1.168475 19 8 0 2.759038 0.486204 -0.366690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587912 0.9422721 0.8590455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7647328643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001185 -0.000026 0.000428 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061840092E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000769 0.000001385 0.000001743 2 6 -0.000005581 -0.000000577 0.000006038 3 6 -0.000008976 0.000001687 -0.000000270 4 6 0.000002067 0.000002585 -0.000004891 5 6 -0.000003170 -0.000001469 0.000000133 6 6 -0.000003212 -0.000003130 0.000002488 7 6 0.000000544 -0.000001237 -0.000000794 8 6 0.000001372 0.000000648 -0.000001230 9 1 0.000001309 0.000000294 -0.000000727 10 1 0.000000210 -0.000000024 -0.000000479 11 1 -0.000002243 0.000000327 -0.000000448 12 1 0.000000097 0.000000051 -0.000000596 13 1 -0.000000341 -0.000000062 0.000000439 14 1 0.000002610 0.000000248 -0.000000933 15 1 -0.000000762 -0.000000228 0.000000549 16 1 0.000000362 0.000000546 -0.000000389 17 16 -0.000003324 -0.000003335 0.000008343 18 8 0.000012090 0.000002989 -0.000002918 19 8 0.000006179 -0.000000696 -0.000006058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012090 RMS 0.000003204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015793 RMS 0.000004189 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06022 0.00203 0.00844 0.01075 0.01220 Eigenvalues --- 0.01717 0.01849 0.01937 0.01959 0.02054 Eigenvalues --- 0.02472 0.02882 0.04192 0.04412 0.04616 Eigenvalues --- 0.05504 0.07252 0.07807 0.08524 0.08565 Eigenvalues --- 0.08739 0.10172 0.10469 0.10682 0.10793 Eigenvalues --- 0.10930 0.14027 0.14543 0.14797 0.15883 Eigenvalues --- 0.18128 0.20303 0.25975 0.26374 0.26847 Eigenvalues --- 0.26943 0.27262 0.27916 0.27946 0.28109 Eigenvalues --- 0.29927 0.36860 0.37912 0.39038 0.45611 Eigenvalues --- 0.50180 0.56093 0.61283 0.75551 0.76761 Eigenvalues --- 0.80704 Eigenvectors required to have negative eigenvalues: R13 R18 D23 D15 D31 1 -0.78911 0.19743 0.18818 -0.18197 -0.16202 D24 D5 R8 D17 R10 1 0.15761 0.15335 -0.14905 -0.14090 0.13690 RFO step: Lambda0=1.395842348D-09 Lambda=-1.08452707D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010934 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R2 2.81291 0.00000 0.00000 0.00001 0.00001 2.81291 R3 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R6 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R7 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R8 2.66845 0.00000 0.00000 -0.00001 -0.00001 2.66843 R9 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R10 2.62391 0.00000 0.00000 0.00002 0.00002 2.62393 R11 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 3.67313 0.00001 0.00000 -0.00008 -0.00008 3.67305 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78071 0.00000 0.00000 0.00002 0.00002 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.01236 0.00001 0.00000 0.00001 0.00001 2.01238 A2 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A3 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A4 2.01074 0.00000 0.00000 -0.00001 -0.00001 2.01072 A5 2.15253 0.00000 0.00000 0.00002 0.00002 2.15254 A6 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A7 2.09839 0.00000 0.00000 -0.00002 -0.00002 2.09838 A8 2.03308 0.00000 0.00000 0.00002 0.00002 2.03310 A9 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A10 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A11 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10141 A12 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A13 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 A14 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.08771 0.00000 0.00000 -0.00002 -0.00002 2.08769 A17 2.04571 0.00000 0.00000 -0.00002 -0.00002 2.04569 A18 1.58665 0.00001 0.00000 0.00011 0.00011 1.58676 A19 2.11556 0.00001 0.00000 0.00002 0.00002 2.11557 A20 1.70029 -0.00001 0.00000 -0.00005 -0.00005 1.70024 A21 1.66687 0.00000 0.00000 0.00003 0.00003 1.66690 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 A28 2.24491 -0.00001 0.00000 -0.00005 -0.00005 2.24486 A29 2.08077 0.00001 0.00000 0.00000 0.00000 2.08077 D1 -0.07324 0.00000 0.00000 0.00013 0.00013 -0.07311 D2 3.07348 0.00000 0.00000 0.00005 0.00005 3.07353 D3 3.05045 0.00000 0.00000 0.00012 0.00012 3.05057 D4 -0.08601 0.00000 0.00000 0.00004 0.00004 -0.08598 D5 0.53473 0.00000 0.00000 -0.00001 -0.00001 0.53472 D6 -2.88138 0.00000 0.00000 -0.00009 -0.00009 -2.88148 D7 -1.19430 0.00000 0.00000 -0.00001 -0.00001 -1.19431 D8 -2.58962 0.00000 0.00000 0.00000 0.00000 -2.58962 D9 0.27745 0.00000 0.00000 -0.00009 -0.00009 0.27737 D10 1.96454 0.00000 0.00000 0.00000 0.00000 1.96454 D11 3.13334 0.00000 0.00000 -0.00004 -0.00004 3.13331 D12 -0.01136 0.00000 0.00000 -0.00004 -0.00004 -0.01141 D13 -0.02706 0.00000 0.00000 -0.00005 -0.00005 -0.02711 D14 3.11142 0.00000 0.00000 -0.00005 -0.00005 3.11136 D15 -0.41260 0.00000 0.00000 -0.00014 -0.00014 -0.41274 D16 3.09152 0.00000 0.00000 -0.00013 -0.00013 3.09139 D17 2.72397 0.00000 0.00000 -0.00006 -0.00006 2.72391 D18 -0.05510 0.00000 0.00000 -0.00005 -0.00005 -0.05515 D19 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D20 0.00049 0.00000 0.00000 0.00003 0.00003 0.00052 D21 -0.00734 0.00000 0.00000 -0.00008 -0.00008 -0.00742 D22 -3.13566 0.00000 0.00000 -0.00006 -0.00006 -3.13572 D23 0.46921 0.00000 0.00000 0.00001 0.00001 0.46922 D24 -2.80841 0.00000 0.00000 0.00001 0.00001 -2.80840 D25 -3.04726 0.00000 0.00000 0.00001 0.00001 -3.04725 D26 -0.04170 0.00000 0.00000 0.00000 0.00000 -0.04169 D27 0.00396 0.00001 0.00000 0.00012 0.00012 0.00408 D28 2.98914 0.00000 0.00000 0.00006 0.00006 2.98920 D29 -3.00306 0.00000 0.00000 0.00013 0.00013 -3.00293 D30 -0.01788 0.00000 0.00000 0.00007 0.00007 -0.01781 D31 -0.51180 0.00000 0.00000 -0.00012 -0.00012 -0.51192 D32 2.91555 0.00000 0.00000 -0.00003 -0.00003 2.91553 D33 1.15154 0.00001 0.00000 -0.00003 -0.00003 1.15152 D34 2.78782 0.00000 0.00000 -0.00006 -0.00006 2.78776 D35 -0.06801 0.00000 0.00000 0.00003 0.00003 -0.06798 D36 -1.83202 0.00001 0.00000 0.00003 0.00003 -1.83199 D37 1.19693 0.00001 0.00000 -0.00017 -0.00017 1.19676 D38 -0.89804 0.00001 0.00000 -0.00016 -0.00016 -0.89820 D39 -3.03638 0.00001 0.00000 -0.00017 -0.00017 -3.03655 D40 1.85555 0.00002 0.00000 0.00046 0.00046 1.85601 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.724716D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R9 R(4,9) 1.092 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,18) 1.9437 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0812 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.3 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0396 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6524 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2067 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3307 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2291 -DE/DX = 0.0 ! ! A8 A(2,3,14) 116.4869 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.9025 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8059 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4028 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3359 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0602 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.1628 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.1514 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6171 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.2103 -DE/DX = 0.0 ! ! A18 A(1,6,18) 90.9082 -DE/DX = 0.0 ! ! A19 A(5,6,11) 121.2124 -DE/DX = 0.0 ! ! A20 A(5,6,18) 97.4196 -DE/DX = 0.0 ! ! A21 A(11,6,18) 95.5047 -DE/DX = 0.0 ! ! A22 A(1,7,12) 123.4456 -DE/DX = 0.0 ! ! A23 A(1,7,15) 123.5168 -DE/DX = 0.0 ! ! A24 A(12,7,15) 113.0374 -DE/DX = 0.0 ! ! A25 A(2,8,13) 123.41 -DE/DX = 0.0 ! ! A26 A(2,8,16) 123.6746 -DE/DX = 0.0 ! ! A27 A(13,8,16) 112.9116 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6237 -DE/DX = 0.0 ! ! A29 A(6,18,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.1965 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.0977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 174.7777 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -4.9281 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.6378 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -165.0911 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -68.4282 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -148.3741 -DE/DX = 0.0 ! ! D9 D(7,1,6,11) 15.8969 -DE/DX = 0.0 ! ! D10 D(7,1,6,18) 112.5599 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 179.5274 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -0.651 -DE/DX = 0.0 ! ! D13 D(6,1,7,12) -1.5507 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 178.271 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -23.64 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) 177.1311 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 156.0719 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) -3.157 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 179.2674 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 0.0279 -DE/DX = 0.0 ! ! D21 D(3,2,8,13) -0.4206 -DE/DX = 0.0 ! ! D22 D(3,2,8,16) -179.6601 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 26.8839 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -160.9103 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -174.5949 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -2.389 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.2267 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 171.2651 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -172.0626 -DE/DX = 0.0 ! ! D30 D(9,4,5,10) -1.0242 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3241 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 167.0489 -DE/DX = 0.0 ! ! D33 D(4,5,6,18) 65.9785 -DE/DX = 0.0 ! ! D34 D(10,5,6,1) 159.7304 -DE/DX = 0.0 ! ! D35 D(10,5,6,11) -3.8966 -DE/DX = 0.0 ! ! D36 D(10,5,6,18) -104.967 -DE/DX = 0.0 ! ! D37 D(1,6,18,17) 68.5792 -DE/DX = 0.0 ! ! D38 D(5,6,18,17) -51.454 -DE/DX = 0.0 ! ! D39 D(11,6,18,17) -173.9716 -DE/DX = 0.0 ! ! D40 D(19,17,18,6) 106.3154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554401 -0.373396 -0.200500 2 6 0 -1.054274 0.912645 0.356294 3 6 0 0.191163 0.814708 1.145779 4 6 0 0.549178 -0.387527 1.739963 5 6 0 0.107042 -1.606199 1.180208 6 6 0 -0.677480 -1.552748 0.035811 7 6 0 -2.715772 -0.505989 -0.855396 8 6 0 -1.676220 2.086852 0.172547 9 1 0 1.271211 -0.405762 2.558940 10 1 0 0.495453 -2.549446 1.551161 11 1 0 -0.873610 -2.447495 -0.557837 12 1 0 -3.066404 -1.443831 -1.262466 13 1 0 -1.320818 3.018595 0.585342 14 1 0 0.603200 1.752453 1.523525 15 1 0 -3.400162 0.312813 -1.028927 16 1 0 -2.589133 2.198578 -0.392250 17 16 0 1.412025 0.380008 -0.760578 18 8 0 0.672302 -0.827635 -1.160185 19 8 0 2.766762 0.490936 -0.317451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.504207 1.477833 0.000000 4 C 2.861930 2.485165 1.388020 0.000000 5 C 2.487278 2.893452 2.422613 1.412080 0.000000 6 C 1.488525 2.514527 2.755253 2.401367 1.388515 7 C 1.339870 2.498258 3.768185 4.172508 3.649990 8 C 2.491349 1.341395 2.460213 3.678551 4.223035 9 H 3.949638 3.463773 2.157098 1.091965 2.167312 10 H 3.464883 3.976862 3.402125 2.170812 1.085441 11 H 2.212025 3.486949 3.831190 3.398187 2.165700 12 H 2.135358 3.496002 4.638145 4.816927 4.007964 13 H 3.489658 2.135073 2.730805 4.053604 4.876615 14 H 3.485217 2.194293 1.091710 2.151576 3.412416 15 H 2.136353 2.789593 4.228340 4.873860 4.567643 16 H 2.778936 2.137694 3.465642 4.591652 4.921210 17 S 3.111429 2.759301 2.305139 2.754328 3.068331 18 O 2.466888 2.882594 2.871630 2.935935 2.530439 19 O 4.408310 3.902831 2.979862 3.149973 3.703387 6 7 8 9 10 6 C 0.000000 7 C 2.458575 0.000000 8 C 3.776621 2.976602 0.000000 9 H 3.388090 5.250121 4.538209 0.000000 10 H 2.159968 4.503243 5.302074 2.492549 0.000000 11 H 1.091538 2.692870 4.662397 4.299212 2.516465 12 H 2.721093 1.080831 4.056796 5.873298 4.671799 13 H 4.648984 4.055159 1.079285 4.726513 5.935884 14 H 3.844189 4.666412 2.670714 2.485199 4.303336 15 H 3.467994 1.081174 2.750042 5.933874 5.479524 16 H 4.232033 2.746856 1.079300 5.513108 5.986254 17 S 2.955641 4.222877 3.649835 3.414156 3.842648 18 O 1.943735 3.416928 3.973155 3.790588 3.216723 19 O 4.020478 5.598341 4.746275 3.363683 4.230187 11 12 13 14 15 11 H 0.000000 12 H 2.512408 0.000000 13 H 5.602231 5.135632 0.000000 14 H 4.914529 5.607492 2.486996 0.000000 15 H 3.771563 1.803255 3.775023 4.961298 0.000000 16 H 4.955444 3.775209 1.799094 3.749694 2.149241 17 S 3.641429 4.861544 4.030146 2.784768 4.820132 18 O 2.318752 3.790525 4.670426 3.723429 4.231171 19 O 4.684493 6.217894 4.890031 3.108314 6.210385 16 17 18 19 16 H 0.000000 17 S 4.410457 0.000000 18 O 4.514935 1.471488 0.000000 19 O 5.622032 1.429678 2.614497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560008 -0.376391 -0.179683 2 6 0 -1.051656 0.913768 0.359869 3 6 0 0.205236 0.821625 1.131699 4 6 0 0.571848 -0.376108 1.729723 5 6 0 0.121442 -1.598933 1.185845 6 6 0 -0.679801 -1.554072 0.052721 7 6 0 -2.730884 -0.513759 -0.816417 8 6 0 -1.676143 2.086656 0.176317 9 1 0 1.305832 -0.388226 2.538121 10 1 0 0.515187 -2.539394 1.558245 11 1 0 -0.884700 -2.453287 -0.531132 12 1 0 -3.087531 -1.454615 -1.211120 13 1 0 -1.314643 3.021456 0.576720 14 1 0 0.622850 1.762147 1.496180 15 1 0 -3.417686 0.303823 -0.986124 16 1 0 -2.597246 2.194240 -0.375847 17 16 0 1.397929 0.372152 -0.789010 18 8 0 0.652321 -0.838366 -1.168475 19 8 0 2.759038 0.486204 -0.366690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587912 0.9422721 0.8590455 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.07717 -0.33123 -0.20276 -0.31857 0.28880 2 1PX 0.03658 -0.05967 0.00519 0.13757 -0.07034 3 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19270 4 1PZ 0.01453 -0.03318 -0.02214 0.06771 -0.07200 5 2 C 1S 0.09590 -0.31217 -0.20570 -0.29257 -0.33514 6 1PX 0.03571 -0.02281 0.00693 0.14013 -0.05903 7 1PY -0.02633 0.06634 0.01799 -0.06310 -0.17927 8 1PZ 0.00353 -0.00078 -0.00965 0.08623 -0.06570 9 3 C 1S 0.14400 -0.26340 -0.17427 0.14104 -0.34808 10 1PX 0.01456 0.06249 0.03113 0.09305 0.05649 11 1PY -0.04760 0.08561 0.03551 -0.13505 -0.03348 12 1PZ -0.03498 0.02215 -0.00339 0.08528 0.01379 13 4 C 1S 0.13044 -0.26546 -0.16750 0.38708 -0.13410 14 1PX -0.01133 0.06620 0.03451 -0.02425 0.00240 15 1PY 0.01380 0.00093 -0.01111 -0.04453 -0.13033 16 1PZ -0.05633 0.08340 0.03588 -0.05446 0.00741 17 5 C 1S 0.10120 -0.27313 -0.14405 0.35314 0.16288 18 1PX 0.00171 0.03622 0.02180 0.02674 -0.07561 19 1PY 0.04798 -0.09256 -0.04756 0.08847 -0.04914 20 1PZ -0.02354 0.05758 0.00838 0.00739 -0.09756 21 6 C 1S 0.08924 -0.31020 -0.14160 0.10937 0.37107 22 1PX 0.02673 -0.01370 0.03189 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0.07614 -0.08592 -0.18246 -0.07819 0.11422 24 1PZ -0.08851 0.09585 -0.09871 0.12711 -0.14074 25 7 C 1S 0.36804 0.26025 0.17630 0.10780 -0.22131 26 1PX 0.01916 -0.08249 -0.11023 -0.07727 0.20029 27 1PY 0.00186 0.03999 -0.12429 -0.01262 -0.03578 28 1PZ 0.01034 -0.03101 -0.08886 -0.03645 0.08846 29 8 C 1S -0.31825 0.32234 0.18887 -0.03284 0.23913 30 1PX -0.02456 -0.07423 0.01268 0.03139 -0.14364 31 1PY 0.02427 0.04531 0.17895 0.01053 0.16598 32 1PZ -0.00797 -0.03195 0.03873 0.00530 -0.06508 33 9 H 1S 0.15104 0.17471 -0.01380 -0.11610 0.17399 34 10 H 1S -0.12286 0.19090 -0.04571 0.08857 -0.18385 35 11 H 1S -0.14888 -0.08231 0.24117 -0.00358 0.06488 36 12 H 1S 0.16220 0.12231 0.18649 0.08057 -0.14872 37 13 H 1S -0.14102 0.15069 0.19035 -0.00355 0.15957 38 14 H 1S 0.11842 -0.10621 0.24489 0.03030 -0.06847 39 15 H 1S 0.15700 0.17643 0.08390 0.07626 -0.19596 40 16 H 1S -0.12578 0.20264 0.08857 -0.02817 0.20767 41 17 S 1S 0.03617 -0.02963 -0.05054 0.48302 0.18346 42 1PX -0.03570 0.03717 0.00156 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0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628680 Mulliken charges: 1 1 C -0.008079 2 C 0.099433 3 C -0.349693 4 C 0.003181 5 C -0.353768 6 C 0.122850 7 C -0.327591 8 C -0.400787 9 H 0.146559 10 H 0.172581 11 H 0.145137 12 H 0.158192 13 H 0.161326 14 H 0.171412 15 H 0.160331 16 H 0.161896 17 S 1.189856 18 O -0.624155 19 O -0.628680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008079 2 C 0.099433 3 C -0.178281 4 C 0.149740 5 C -0.181187 6 C 0.267986 7 C -0.009068 8 C -0.077565 17 S 1.189856 18 O -0.624155 19 O -0.628680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3392 Z= 0.0811 Tot= 2.4968 N-N= 3.477647328643D+02 E-N=-6.237572019915D+02 KE=-3.449014958670D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.928016 2 O -1.109358 -1.039643 3 O -1.070091 -0.910579 4 O -1.018430 -1.022808 5 O -0.994983 -1.003380 6 O -0.902394 -0.909155 7 O -0.850853 -0.862413 8 O -0.774916 -0.775783 9 O -0.749832 -0.639452 10 O -0.719560 -0.713597 11 O -0.636349 -0.628317 12 O -0.612121 -0.580067 13 O -0.603499 -0.608299 14 O -0.586160 -0.493948 15 O -0.547640 -0.401875 16 O -0.543856 -0.468359 17 O -0.528222 -0.520671 18 O -0.521175 -0.435079 19 O -0.514933 -0.520566 20 O -0.494115 -0.478176 21 O -0.473589 -0.384968 22 O -0.457186 -0.441299 23 O -0.444284 -0.383640 24 O -0.437594 -0.394343 25 O -0.426628 -0.333379 26 O -0.405883 -0.387274 27 O -0.375553 -0.363662 28 O -0.350532 -0.278876 29 O -0.314148 -0.337453 30 V -0.032860 -0.297184 31 V -0.015024 -0.161507 32 V 0.014974 -0.156392 33 V 0.024366 -0.268619 34 V 0.047546 -0.207690 35 V 0.079100 -0.202467 36 V 0.097072 -0.080002 37 V 0.130784 -0.220406 38 V 0.134654 -0.223534 39 V 0.148247 -0.239205 40 V 0.163244 -0.183418 41 V 0.169339 -0.213330 42 V 0.184623 -0.243093 43 V 0.193212 -0.210242 44 V 0.202727 -0.185522 45 V 0.207502 -0.241328 46 V 0.209045 -0.240916 47 V 0.211135 -0.227791 48 V 0.215975 -0.239467 49 V 0.219403 -0.240659 50 V 0.221918 -0.234874 51 V 0.226232 -0.247093 52 V 0.233682 -0.249051 53 V 0.269967 -0.070475 54 V 0.280099 -0.125987 55 V 0.285785 -0.105895 56 V 0.291394 -0.109249 57 V 0.322457 -0.042691 Total kinetic energy from orbitals=-3.449014958670D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|RWZ15|16-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.5544012375, -0.3733956799,-0.2005004379|C,-1.0542738358,0.912644797,0.3562944617|C ,0.1911633419,0.814708032,1.1457788793|C,0.5491777674,-0.3875274332,1. 7399629651|C,0.107041601,-1.6061993788,1.1802080361|C,-0.677479614,-1. 5527484417,0.0358110785|C,-2.7157720992,-0.5059885277,-0.8553962698|C, -1.6762195003,2.0868518393,0.1725474879|H,1.2712110036,-0.4057620019,2 .5589396096|H,0.4954525559,-2.5494458125,1.5511606482|H,-0.87360973,-2 .4474949182,-0.5578367408|H,-3.0664041659,-1.4438305084,-1.2624661388| H,-1.3208175012,3.0185953586,0.5853423912|H,0.6031999576,1.7524525071, 1.5235246922|H,-3.4001621425,0.3128126772,-1.0289267801|H,-2.589132684 7,2.1985776074,-0.3922500383|S,1.4120254747,0.3800076206,-0.7605783785 |O,0.67230164,-0.8276350522,-1.1601854325|O,2.7667621688,0.4909363151, -0.3174510332||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5. 811e-009|RMSF=3.204e-006|Dipole=-0.9730662,0.1331455,0.0186354|PG=C01 [X(C8H8O2S1)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:24:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5544012375,-0.3733956799,-0.2005004379 C,0,-1.0542738358,0.912644797,0.3562944617 C,0,0.1911633419,0.814708032,1.1457788793 C,0,0.5491777674,-0.3875274332,1.7399629651 C,0,0.107041601,-1.6061993788,1.1802080361 C,0,-0.677479614,-1.5527484417,0.0358110785 C,0,-2.7157720992,-0.5059885277,-0.8553962698 C,0,-1.6762195003,2.0868518393,0.1725474879 H,0,1.2712110036,-0.4057620019,2.5589396096 H,0,0.4954525559,-2.5494458125,1.5511606482 H,0,-0.87360973,-2.4474949182,-0.5578367408 H,0,-3.0664041659,-1.4438305084,-1.2624661388 H,0,-1.3208175012,3.0185953586,0.5853423912 H,0,0.6031999576,1.7524525071,1.5235246922 H,0,-3.4001621425,0.3128126772,-1.0289267801 H,0,-2.5891326847,2.1985776074,-0.3922500383 S,0,1.4120254747,0.3800076206,-0.7605783785 O,0,0.67230164,-0.8276350522,-1.1601854325 O,0,2.7667621688,0.4909363151,-0.3174510332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4885 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.388 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4121 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.092 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(6,18) 1.9437 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.3 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0396 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.6524 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.2067 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3307 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.462 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2291 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 116.4869 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.9025 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.8059 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.4028 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.3359 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.0602 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.1628 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.1514 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6171 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.2103 calculate D2E/DX2 analytically ! ! A18 A(1,6,18) 90.9082 calculate D2E/DX2 analytically ! ! A19 A(5,6,11) 121.2124 calculate D2E/DX2 analytically ! ! A20 A(5,6,18) 97.4196 calculate D2E/DX2 analytically ! ! A21 A(11,6,18) 95.5047 calculate D2E/DX2 analytically ! ! A22 A(1,7,12) 123.4456 calculate D2E/DX2 analytically ! ! A23 A(1,7,15) 123.5168 calculate D2E/DX2 analytically ! ! A24 A(12,7,15) 113.0374 calculate D2E/DX2 analytically ! ! A25 A(2,8,13) 123.41 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 123.6746 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 112.9116 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6237 calculate D2E/DX2 analytically ! ! A29 A(6,18,17) 119.2194 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.1965 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 176.0977 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 174.7777 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -4.9281 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 30.6378 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -165.0911 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -68.4282 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -148.3741 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,11) 15.8969 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,18) 112.5599 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,12) 179.5274 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -0.651 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,12) -1.5507 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 178.271 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -23.64 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) 177.1311 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 156.0719 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) -3.157 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) 179.2674 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 0.0279 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,13) -0.4206 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,16) -179.6601 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 26.8839 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -160.9103 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) -174.5949 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,9) -2.389 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.2267 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) 171.2651 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -172.0626 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,10) -1.0242 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3241 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 167.0489 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,18) 65.9785 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,1) 159.7304 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,11) -3.8966 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,18) -104.967 calculate D2E/DX2 analytically ! ! D37 D(1,6,18,17) 68.5792 calculate D2E/DX2 analytically ! ! D38 D(5,6,18,17) -51.454 calculate D2E/DX2 analytically ! ! D39 D(11,6,18,17) -173.9716 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,6) 106.3154 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554401 -0.373396 -0.200500 2 6 0 -1.054274 0.912645 0.356294 3 6 0 0.191163 0.814708 1.145779 4 6 0 0.549178 -0.387527 1.739963 5 6 0 0.107042 -1.606199 1.180208 6 6 0 -0.677480 -1.552748 0.035811 7 6 0 -2.715772 -0.505989 -0.855396 8 6 0 -1.676220 2.086852 0.172547 9 1 0 1.271211 -0.405762 2.558940 10 1 0 0.495453 -2.549446 1.551161 11 1 0 -0.873610 -2.447495 -0.557837 12 1 0 -3.066404 -1.443831 -1.262466 13 1 0 -1.320818 3.018595 0.585342 14 1 0 0.603200 1.752453 1.523525 15 1 0 -3.400162 0.312813 -1.028927 16 1 0 -2.589133 2.198578 -0.392250 17 16 0 1.412025 0.380008 -0.760578 18 8 0 0.672302 -0.827635 -1.160185 19 8 0 2.766762 0.490936 -0.317451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.504207 1.477833 0.000000 4 C 2.861930 2.485165 1.388020 0.000000 5 C 2.487278 2.893452 2.422613 1.412080 0.000000 6 C 1.488525 2.514527 2.755253 2.401367 1.388515 7 C 1.339870 2.498258 3.768185 4.172508 3.649990 8 C 2.491349 1.341395 2.460213 3.678551 4.223035 9 H 3.949638 3.463773 2.157098 1.091965 2.167312 10 H 3.464883 3.976862 3.402125 2.170812 1.085441 11 H 2.212025 3.486949 3.831190 3.398187 2.165700 12 H 2.135358 3.496002 4.638145 4.816927 4.007964 13 H 3.489658 2.135073 2.730805 4.053604 4.876615 14 H 3.485217 2.194293 1.091710 2.151576 3.412416 15 H 2.136353 2.789593 4.228340 4.873860 4.567643 16 H 2.778936 2.137694 3.465642 4.591652 4.921210 17 S 3.111429 2.759301 2.305139 2.754328 3.068331 18 O 2.466888 2.882594 2.871630 2.935935 2.530439 19 O 4.408310 3.902831 2.979862 3.149973 3.703387 6 7 8 9 10 6 C 0.000000 7 C 2.458575 0.000000 8 C 3.776621 2.976602 0.000000 9 H 3.388090 5.250121 4.538209 0.000000 10 H 2.159968 4.503243 5.302074 2.492549 0.000000 11 H 1.091538 2.692870 4.662397 4.299212 2.516465 12 H 2.721093 1.080831 4.056796 5.873298 4.671799 13 H 4.648984 4.055159 1.079285 4.726513 5.935884 14 H 3.844189 4.666412 2.670714 2.485199 4.303336 15 H 3.467994 1.081174 2.750042 5.933874 5.479524 16 H 4.232033 2.746856 1.079300 5.513108 5.986254 17 S 2.955641 4.222877 3.649835 3.414156 3.842648 18 O 1.943735 3.416928 3.973155 3.790588 3.216723 19 O 4.020478 5.598341 4.746275 3.363683 4.230187 11 12 13 14 15 11 H 0.000000 12 H 2.512408 0.000000 13 H 5.602231 5.135632 0.000000 14 H 4.914529 5.607492 2.486996 0.000000 15 H 3.771563 1.803255 3.775023 4.961298 0.000000 16 H 4.955444 3.775209 1.799094 3.749694 2.149241 17 S 3.641429 4.861544 4.030146 2.784768 4.820132 18 O 2.318752 3.790525 4.670426 3.723429 4.231171 19 O 4.684493 6.217894 4.890031 3.108314 6.210385 16 17 18 19 16 H 0.000000 17 S 4.410457 0.000000 18 O 4.514935 1.471488 0.000000 19 O 5.622032 1.429678 2.614497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560008 -0.376391 -0.179683 2 6 0 -1.051656 0.913768 0.359869 3 6 0 0.205236 0.821625 1.131699 4 6 0 0.571848 -0.376108 1.729723 5 6 0 0.121442 -1.598933 1.185845 6 6 0 -0.679801 -1.554072 0.052721 7 6 0 -2.730884 -0.513759 -0.816417 8 6 0 -1.676143 2.086656 0.176317 9 1 0 1.305832 -0.388226 2.538121 10 1 0 0.515187 -2.539394 1.558245 11 1 0 -0.884700 -2.453287 -0.531132 12 1 0 -3.087531 -1.454615 -1.211120 13 1 0 -1.314643 3.021456 0.576720 14 1 0 0.622850 1.762147 1.496180 15 1 0 -3.417686 0.303823 -0.986124 16 1 0 -2.597246 2.194240 -0.375847 17 16 0 1.397929 0.372152 -0.789010 18 8 0 0.652321 -0.838366 -1.168475 19 8 0 2.759038 0.486204 -0.366690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587912 0.9422721 0.8590455 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.947988606602 -0.711275719442 -0.339551579845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.987342021907 1.726770959069 0.680054151042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.387840711973 1.552645683003 2.138601697904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.080635276915 -0.710740293602 3.268703553409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.229492113957 -3.021546093979 2.240923111011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.284638442110 -2.936769634254 0.099627907019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -5.160623781454 -0.970864090753 -1.542805371956 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -3.167451022977 3.943208092968 0.333190330273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 2.467664995404 -0.733641607433 4.796354119217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.973562677167 -4.798759288590 2.944655484911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -1.671841136191 -4.636039965992 -1.003694852133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -5.834588307704 -2.748823758248 -2.288684725482 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.484315571028 5.709724556278 1.089842545928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.177016457121 3.329976055336 2.827371164190 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -6.458491252551 0.574142690517 -1.863503708452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.908083022944 4.146512277031 -0.710247813055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.641703304231 0.703265787791 -1.491013425514 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.232708899438 -1.584281336089 -2.208098500305 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.213825716344 0.918791713388 -0.692944024700 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7647328643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\other pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061840347E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21598 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.07717 -0.33123 -0.20276 -0.31857 0.28880 2 1PX 0.03658 -0.05967 0.00519 0.13757 -0.07034 3 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19270 4 1PZ 0.01453 -0.03318 -0.02214 0.06771 -0.07200 5 2 C 1S 0.09590 -0.31217 -0.20570 -0.29257 -0.33514 6 1PX 0.03571 -0.02281 0.00693 0.14013 -0.05903 7 1PY -0.02633 0.06634 0.01799 -0.06310 -0.17927 8 1PZ 0.00353 -0.00078 -0.00965 0.08623 -0.06570 9 3 C 1S 0.14400 -0.26340 -0.17427 0.14104 -0.34808 10 1PX 0.01456 0.06249 0.03113 0.09305 0.05649 11 1PY -0.04760 0.08561 0.03551 -0.13505 -0.03348 12 1PZ -0.03498 0.02215 -0.00339 0.08528 0.01379 13 4 C 1S 0.13044 -0.26546 -0.16750 0.38708 -0.13410 14 1PX -0.01133 0.06620 0.03451 -0.02425 0.00240 15 1PY 0.01380 0.00093 -0.01111 -0.04453 -0.13033 16 1PZ -0.05633 0.08340 0.03588 -0.05446 0.00741 17 5 C 1S 0.10120 -0.27313 -0.14405 0.35314 0.16288 18 1PX 0.00171 0.03622 0.02180 0.02674 -0.07561 19 1PY 0.04798 -0.09256 -0.04756 0.08847 -0.04914 20 1PZ -0.02354 0.05758 0.00838 0.00739 -0.09756 21 6 C 1S 0.08924 -0.31020 -0.14160 0.10937 0.37107 22 1PX 0.02673 -0.01370 0.03189 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0.07614 -0.08592 -0.18246 -0.07819 0.11422 24 1PZ -0.08851 0.09585 -0.09871 0.12711 -0.14074 25 7 C 1S 0.36804 0.26025 0.17630 0.10780 -0.22131 26 1PX 0.01916 -0.08249 -0.11023 -0.07727 0.20029 27 1PY 0.00186 0.03999 -0.12429 -0.01262 -0.03578 28 1PZ 0.01034 -0.03101 -0.08886 -0.03645 0.08846 29 8 C 1S -0.31825 0.32234 0.18887 -0.03284 0.23913 30 1PX -0.02456 -0.07423 0.01268 0.03139 -0.14364 31 1PY 0.02427 0.04531 0.17895 0.01053 0.16598 32 1PZ -0.00797 -0.03195 0.03873 0.00530 -0.06508 33 9 H 1S 0.15104 0.17471 -0.01380 -0.11610 0.17399 34 10 H 1S -0.12286 0.19090 -0.04571 0.08857 -0.18385 35 11 H 1S -0.14888 -0.08231 0.24117 -0.00358 0.06488 36 12 H 1S 0.16220 0.12231 0.18649 0.08057 -0.14872 37 13 H 1S -0.14102 0.15069 0.19035 -0.00355 0.15957 38 14 H 1S 0.11842 -0.10621 0.24489 0.03030 -0.06847 39 15 H 1S 0.15700 0.17643 0.08390 0.07626 -0.19596 40 16 H 1S -0.12578 0.20264 0.08857 -0.02817 0.20767 41 17 S 1S 0.03617 -0.02963 -0.05054 0.48302 0.18346 42 1PX -0.03570 0.03717 0.00156 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0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628680 Mulliken charges: 1 1 C -0.008079 2 C 0.099433 3 C -0.349693 4 C 0.003180 5 C -0.353768 6 C 0.122850 7 C -0.327591 8 C -0.400787 9 H 0.146559 10 H 0.172581 11 H 0.145137 12 H 0.158192 13 H 0.161326 14 H 0.171412 15 H 0.160331 16 H 0.161896 17 S 1.189856 18 O -0.624155 19 O -0.628680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008079 2 C 0.099433 3 C -0.178281 4 C 0.149740 5 C -0.181187 6 C 0.267986 7 C -0.009068 8 C -0.077565 17 S 1.189856 18 O -0.624155 19 O -0.628680 APT charges: 1 1 C -0.023519 2 C 0.219207 3 C -0.612459 4 C 0.309585 5 C -0.744523 6 C 0.339051 7 C -0.397936 8 C -0.519318 9 H 0.163261 10 H 0.217048 11 H 0.145214 12 H 0.215831 13 H 0.218239 14 H 0.185966 15 H 0.166713 16 H 0.170380 17 S 1.275759 18 O -0.566551 19 O -0.761975 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023519 2 C 0.219207 3 C -0.426493 4 C 0.472847 5 C -0.527475 6 C 0.484264 7 C -0.015392 8 C -0.130699 17 S 1.275759 18 O -0.566551 19 O -0.761975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3392 Z= 0.0811 Tot= 2.4968 N-N= 3.477647328643D+02 E-N=-6.237572019703D+02 KE=-3.449014958995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.928016 2 O -1.109358 -1.039643 3 O -1.070091 -0.910579 4 O -1.018430 -1.022808 5 O -0.994983 -1.003380 6 O -0.902394 -0.909155 7 O -0.850853 -0.862413 8 O -0.774916 -0.775783 9 O -0.749832 -0.639452 10 O -0.719560 -0.713597 11 O -0.636349 -0.628317 12 O -0.612121 -0.580067 13 O -0.603499 -0.608299 14 O -0.586160 -0.493948 15 O -0.547640 -0.401875 16 O -0.543856 -0.468359 17 O -0.528222 -0.520671 18 O -0.521175 -0.435079 19 O -0.514933 -0.520566 20 O -0.494115 -0.478176 21 O -0.473589 -0.384968 22 O -0.457186 -0.441299 23 O -0.444284 -0.383640 24 O -0.437594 -0.394343 25 O -0.426628 -0.333379 26 O -0.405883 -0.387274 27 O -0.375553 -0.363662 28 O -0.350532 -0.278876 29 O -0.314148 -0.337453 30 V -0.032860 -0.297184 31 V -0.015024 -0.161507 32 V 0.014974 -0.156392 33 V 0.024366 -0.268619 34 V 0.047546 -0.207690 35 V 0.079100 -0.202467 36 V 0.097072 -0.080002 37 V 0.130784 -0.220406 38 V 0.134654 -0.223534 39 V 0.148247 -0.239205 40 V 0.163244 -0.183418 41 V 0.169339 -0.213330 42 V 0.184623 -0.243093 43 V 0.193212 -0.210242 44 V 0.202727 -0.185522 45 V 0.207502 -0.241328 46 V 0.209045 -0.240916 47 V 0.211135 -0.227791 48 V 0.215975 -0.239467 49 V 0.219403 -0.240659 50 V 0.221918 -0.234874 51 V 0.226232 -0.247093 52 V 0.233682 -0.249051 53 V 0.269967 -0.070475 54 V 0.280099 -0.125987 55 V 0.285785 -0.105895 56 V 0.291394 -0.109249 57 V 0.322457 -0.042691 Total kinetic energy from orbitals=-3.449014958995D+01 Exact polarizability: 120.733 11.407 119.326 18.438 3.486 76.846 Approx polarizability: 95.244 15.569 98.090 20.929 3.372 65.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.4499 -1.3588 -1.0230 -0.1892 0.2294 0.4515 Low frequencies --- 1.8191 57.3987 91.8931 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2490189 41.3829315 34.4373364 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.4499 57.3987 91.8931 Red. masses -- 9.1989 3.7855 7.4145 Frc consts -- 1.1144 0.0073 0.0369 IR Inten -- 35.5332 0.1063 6.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 2 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 3 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 4 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 5 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 6 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 7 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 8 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 9 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 10 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 11 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 12 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 13 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 14 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 15 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7957 175.8696 222.9696 Red. masses -- 6.3131 10.7419 5.6707 Frc consts -- 0.0791 0.1958 0.1661 IR Inten -- 4.2262 6.3313 16.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 2 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 3 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 4 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 5 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 6 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 7 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 8 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 9 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 10 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 12 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 13 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 14 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.06 0.35 15 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7234 307.3464 329.2991 Red. masses -- 4.4657 12.7392 2.6949 Frc consts -- 0.1802 0.7090 0.1722 IR Inten -- 0.1915 57.4942 7.5405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 2 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 3 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 4 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 5 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 6 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 7 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 8 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 9 1 0.37 0.01 -0.33 0.17 -0.04 -0.19 -0.07 -0.02 0.10 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 11 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 12 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 13 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 14 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 16 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1210 402.0464 429.1156 Red. masses -- 11.7539 2.5724 3.0364 Frc consts -- 0.8011 0.2450 0.3294 IR Inten -- 81.9490 0.1843 7.8577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 2 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 3 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 4 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 5 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 6 6 0.00 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 7 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 8 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 9 1 0.17 -0.11 -0.13 0.25 -0.16 -0.25 -0.12 0.02 0.12 10 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 11 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 12 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 13 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 14 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 15 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 16 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 17 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9106 492.4319 550.1907 Red. masses -- 2.7985 3.6324 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3099 3.6327 2.4761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 2 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 3 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 4 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 5 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 6 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 7 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 8 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 9 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 11 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 12 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 13 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 14 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2423 604.6209 721.5779 Red. masses -- 1.1494 1.4049 3.4744 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.4982 4.0261 4.1202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 2 6 -0.02 0.00 0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 3 6 0.04 0.00 -0.06 0.02 0.06 0.00 -0.03 0.05 0.06 4 6 -0.04 0.01 0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 5 6 0.03 0.00 -0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 6 6 -0.04 -0.02 0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 7 6 0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 8 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 9 1 -0.09 0.02 0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 10 1 0.11 0.02 -0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 11 1 -0.08 -0.03 0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 12 1 0.18 0.06 -0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 13 1 -0.30 -0.08 0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 14 1 0.12 0.00 -0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 15 1 -0.16 -0.08 0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 16 1 0.31 0.08 -0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7249 824.2740 840.9469 Red. masses -- 1.3367 5.2220 3.0404 Frc consts -- 0.4837 2.0904 1.2668 IR Inten -- 115.6935 0.1220 1.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 2 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 3 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 4 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 5 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 6 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 7 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 8 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 9 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 12 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 13 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 14 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 15 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.00 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5583 920.1941 945.9414 Red. masses -- 2.6212 1.4090 1.5571 Frc consts -- 1.1517 0.7029 0.8209 IR Inten -- 4.6628 4.4380 7.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 2 6 -0.02 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 3 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 4 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 5 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 6 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 7 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 8 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 9 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 10 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 11 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 12 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 13 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 14 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 15 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0934 981.8010 988.0865 Red. masses -- 1.5578 1.6256 1.5651 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4859 13.3694 44.1543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.02 2 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 3 6 0.09 0.07 0.07 0.09 0.01 -0.04 0.05 0.00 -0.04 4 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 -0.08 0.01 0.08 5 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.09 0.01 -0.07 6 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 -0.09 0.00 0.06 7 6 -0.02 0.04 0.00 -0.03 0.03 0.00 0.02 -0.03 0.00 8 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 -0.02 -0.01 0.00 9 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 0.35 -0.03 -0.31 10 1 0.05 -0.03 -0.03 0.09 0.03 0.00 -0.36 -0.04 0.25 11 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 0.37 0.20 -0.41 12 1 0.12 -0.06 0.07 0.08 -0.03 0.01 -0.12 0.04 -0.01 13 1 0.42 -0.31 0.19 0.12 -0.06 0.01 0.10 -0.03 -0.04 14 1 0.19 0.03 0.00 -0.20 -0.04 0.41 -0.20 -0.01 0.28 15 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 0.09 0.07 0.14 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 0.03 0.09 -0.05 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 -0.02 -0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1026.0026 1039.1578 1137.3014 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1729 115.9264 13.2741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 2 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 6 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 7 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 8 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 9 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 12 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 13 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 14 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 15 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7220 1160.5788 1182.5729 Red. masses -- 1.4846 11.1990 1.0784 Frc consts -- 1.1502 8.8875 0.8885 IR Inten -- 40.8333 200.9901 2.6820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 2 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 3 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 4 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 5 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 6 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 7 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 8 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 9 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 12 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 13 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 14 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5203 1305.5634 1328.9156 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3014 15.3391 17.5505 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 -0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 2 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 3 6 0.02 0.02 0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 4 6 0.01 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 5 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 -0.04 0.01 6 6 0.01 0.03 0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 7 6 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 8 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 9 1 0.01 0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 10 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 11 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 12 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 13 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 14 1 0.47 -0.33 0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 15 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 16 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2675 1371.2707 1435.2483 Red. masses -- 1.3859 2.4110 4.2105 Frc consts -- 1.4756 2.6711 5.1102 IR Inten -- 5.1533 31.9718 6.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 2 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 3 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 4 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 5 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 6 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 7 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 8 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 9 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 10 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 12 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 13 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 14 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 15 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9850 1604.9082 1763.8503 Red. masses -- 10.2213 8.7244 9.9427 Frc consts -- 13.5497 13.2399 18.2254 IR Inten -- 258.6889 48.8465 7.7403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 2 6 0.00 0.04 0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 3 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 4 6 0.04 0.52 0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 5 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 6 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 7 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 8 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 9 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 0.01 0.03 10 1 -0.10 0.01 0.01 0.09 0.28 0.18 0.00 -0.01 0.01 11 1 0.12 0.01 0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 12 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 13 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 14 1 -0.02 -0.20 0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 15 1 0.02 0.04 0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 16 1 -0.01 0.05 -0.02 0.05 0.03 0.03 0.22 -0.01 0.13 17 16 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2045 2723.4204 2729.5744 Red. masses -- 9.8052 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 7.0120 37.1365 41.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 8 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 9 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 10 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 11 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 12 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 13 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 14 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 16 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1589 2739.2846 2750.0909 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5824 34.8314 135.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 4 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 9 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 12 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 14 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 15 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2451 2780.2993 2790.1351 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5153 217.5095 151.8319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 8 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 9 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 10 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 11 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 12 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 13 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 14 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 15 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 16 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.782501915.307972100.86802 X 0.99861 -0.02362 0.04719 Y 0.02260 0.99950 0.02200 Z -0.04768 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55879 0.94227 0.85905 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.0 (Joules/Mol) 82.43261 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.77 253.04 320.80 (Kelvin) 376.56 442.20 473.79 489.36 578.45 617.40 654.51 708.50 791.60 862.17 869.91 1038.19 1127.60 1185.94 1209.93 1242.47 1323.95 1361.00 1366.97 1412.59 1421.63 1476.19 1495.11 1636.32 1649.88 1669.81 1701.46 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.14 2309.10 2537.78 2544.05 3918.39 3927.24 3936.72 3941.21 3956.76 3984.32 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103190D-43 -43.986360 -101.282338 Total V=0 0.273585D+17 16.437092 37.847803 Vib (Bot) 0.156008D-57 -57.806853 -133.105198 Vib (Bot) 1 0.359876D+01 0.556152 1.280588 Vib (Bot) 2 0.223669D+01 0.349607 0.804999 Vib (Bot) 3 0.139244D+01 0.143777 0.331058 Vib (Bot) 4 0.114365D+01 0.058295 0.134228 Vib (Bot) 5 0.886023D+00 -0.052555 -0.121012 Vib (Bot) 6 0.741495D+00 -0.129892 -0.299086 Vib (Bot) 7 0.616188D+00 -0.210287 -0.484203 Vib (Bot) 8 0.567650D+00 -0.245919 -0.566250 Vib (Bot) 9 0.545897D+00 -0.262890 -0.605326 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814958 Vib (Bot) 11 0.406322D+00 -0.391130 -0.900610 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979595 Vib (Bot) 13 0.335993D+00 -0.473670 -1.090665 Vib (Bot) 14 0.285181D+00 -0.544880 -1.254632 Vib (Bot) 15 0.249375D+00 -0.603147 -1.388797 Vib (Bot) 16 0.245790D+00 -0.609436 -1.403279 Vib (V=0) 0.413618D+03 2.616599 6.024942 Vib (V=0) 1 0.413332D+01 0.616299 1.419082 Vib (V=0) 2 0.279190D+01 0.445900 1.026722 Vib (V=0) 3 0.197949D+01 0.296553 0.682839 Vib (V=0) 4 0.174818D+01 0.242585 0.558573 Vib (V=0) 5 0.151737D+01 0.181091 0.416977 Vib (V=0) 6 0.139432D+01 0.144364 0.332410 Vib (V=0) 7 0.129353D+01 0.111776 0.257374 Vib (V=0) 8 0.125646D+01 0.099148 0.228296 Vib (V=0) 9 0.124027D+01 0.093517 0.215331 Vib (V=0) 10 0.116779D+01 0.067365 0.155115 Vib (V=0) 11 0.114428D+01 0.058532 0.134776 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110240D+01 0.042341 0.097494 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772643D+06 5.887979 13.557572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000770 0.000001385 0.000001742 2 6 -0.000005582 -0.000000579 0.000006039 3 6 -0.000008976 0.000001687 -0.000000269 4 6 0.000002067 0.000002586 -0.000004891 5 6 -0.000003171 -0.000001470 0.000000132 6 6 -0.000003212 -0.000003130 0.000002488 7 6 0.000000544 -0.000001237 -0.000000793 8 6 0.000001373 0.000000648 -0.000001231 9 1 0.000001309 0.000000294 -0.000000728 10 1 0.000000210 -0.000000024 -0.000000479 11 1 -0.000002244 0.000000327 -0.000000448 12 1 0.000000097 0.000000051 -0.000000596 13 1 -0.000000341 -0.000000062 0.000000440 14 1 0.000002610 0.000000248 -0.000000933 15 1 -0.000000762 -0.000000229 0.000000549 16 1 0.000000362 0.000000546 -0.000000389 17 16 -0.000003325 -0.000003337 0.000008344 18 8 0.000012091 0.000002990 -0.000002918 19 8 0.000006180 -0.000000696 -0.000006059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012091 RMS 0.000003205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015796 RMS 0.000004189 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 --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07775 0.07990 0.08517 0.08589 Eigenvalues --- 0.09246 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14865 0.16119 Eigenvalues --- 0.18469 0.22893 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27651 0.27936 0.28115 Eigenvalues --- 0.28716 0.36840 0.37731 0.39064 0.45016 Eigenvalues --- 0.49934 0.53988 0.61819 0.75672 0.76880 Eigenvalues --- 0.83749 Eigenvectors required to have negative eigenvalues: R13 R18 D23 D15 D24 1 -0.77732 0.21983 0.18901 -0.18262 0.16066 R8 R6 D31 R10 D5 1 -0.15877 0.15193 -0.14976 0.14618 0.14246 Angle between quadratic step and forces= 71.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R2 2.81291 0.00000 0.00000 0.00001 0.00001 2.81291 R3 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R6 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R7 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R8 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R9 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R10 2.62391 0.00000 0.00000 0.00002 0.00002 2.62393 R11 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 3.67313 0.00001 0.00000 -0.00008 -0.00008 3.67305 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78071 0.00000 0.00000 0.00002 0.00002 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.01236 0.00001 0.00000 0.00001 0.00001 2.01237 A2 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A3 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A4 2.01074 0.00000 0.00000 -0.00001 -0.00001 2.01072 A5 2.15253 0.00000 0.00000 0.00002 0.00002 2.15254 A6 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A7 2.09839 0.00000 0.00000 -0.00002 -0.00002 2.09838 A8 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A9 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A10 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A11 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A12 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A13 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06052 A14 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 A17 2.04571 0.00000 0.00000 -0.00002 -0.00002 2.04569 A18 1.58665 0.00001 0.00000 0.00007 0.00007 1.58672 A19 2.11556 0.00001 0.00000 0.00001 0.00001 2.11557 A20 1.70029 -0.00001 0.00000 -0.00005 -0.00005 1.70025 A21 1.66687 0.00000 0.00000 0.00003 0.00003 1.66690 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24491 -0.00001 0.00000 -0.00005 -0.00005 2.24486 A29 2.08077 0.00001 0.00000 0.00000 0.00000 2.08077 D1 -0.07324 0.00000 0.00000 0.00015 0.00015 -0.07309 D2 3.07348 0.00000 0.00000 0.00008 0.00008 3.07357 D3 3.05045 0.00000 0.00000 0.00016 0.00016 3.05061 D4 -0.08601 0.00000 0.00000 0.00009 0.00009 -0.08592 D5 0.53473 0.00000 0.00000 -0.00004 -0.00004 0.53469 D6 -2.88138 0.00000 0.00000 -0.00010 -0.00010 -2.88149 D7 -1.19430 0.00000 0.00000 -0.00003 -0.00003 -1.19433 D8 -2.58962 0.00000 0.00000 -0.00005 -0.00005 -2.58967 D9 0.27745 0.00000 0.00000 -0.00011 -0.00011 0.27734 D10 1.96454 0.00000 0.00000 -0.00004 -0.00004 1.96450 D11 3.13334 0.00000 0.00000 -0.00004 -0.00004 3.13331 D12 -0.01136 0.00000 0.00000 -0.00004 -0.00004 -0.01140 D13 -0.02706 0.00000 0.00000 -0.00003 -0.00003 -0.02709 D14 3.11142 0.00000 0.00000 -0.00003 -0.00003 3.11138 D15 -0.41260 0.00000 0.00000 -0.00015 -0.00015 -0.41275 D16 3.09152 0.00000 0.00000 -0.00012 -0.00012 3.09140 D17 2.72397 0.00000 0.00000 -0.00008 -0.00008 2.72388 D18 -0.05510 0.00000 0.00000 -0.00005 -0.00005 -0.05515 D19 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D20 0.00049 0.00000 0.00000 0.00003 0.00003 0.00051 D21 -0.00734 0.00000 0.00000 -0.00006 -0.00006 -0.00740 D22 -3.13566 0.00000 0.00000 -0.00005 -0.00005 -3.13571 D23 0.46921 0.00000 0.00000 0.00002 0.00002 0.46924 D24 -2.80841 0.00000 0.00000 0.00002 0.00002 -2.80839 D25 -3.04726 0.00000 0.00000 -0.00001 -0.00001 -3.04726 D26 -0.04170 0.00000 0.00000 -0.00001 -0.00001 -0.04170 D27 0.00396 0.00001 0.00000 0.00010 0.00010 0.00406 D28 2.98914 0.00000 0.00000 0.00006 0.00006 2.98920 D29 -3.00306 0.00000 0.00000 0.00010 0.00010 -3.00296 D30 -0.01788 0.00000 0.00000 0.00006 0.00006 -0.01782 D31 -0.51180 0.00000 0.00000 -0.00009 -0.00009 -0.51189 D32 2.91555 0.00000 0.00000 -0.00002 -0.00002 2.91553 D33 1.15154 0.00001 0.00000 -0.00003 -0.00003 1.15151 D34 2.78782 0.00000 0.00000 -0.00005 -0.00005 2.78777 D35 -0.06801 0.00000 0.00000 0.00003 0.00003 -0.06798 D36 -1.83202 0.00001 0.00000 0.00001 0.00001 -1.83201 D37 1.19693 0.00001 0.00000 -0.00010 -0.00010 1.19683 D38 -0.89804 0.00001 0.00000 -0.00009 -0.00009 -0.89814 D39 -3.03638 0.00001 0.00000 -0.00010 -0.00010 -3.03648 D40 1.85555 0.00002 0.00000 0.00032 0.00032 1.85587 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.648116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R9 R(4,9) 1.092 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,18) 1.9437 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0812 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.3 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0396 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6524 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2067 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3307 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2291 -DE/DX = 0.0 ! ! A8 A(2,3,14) 116.4869 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.9025 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8059 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4028 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3359 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0602 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.1628 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.1514 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6171 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.2103 -DE/DX = 0.0 ! ! A18 A(1,6,18) 90.9082 -DE/DX = 0.0 ! ! A19 A(5,6,11) 121.2124 -DE/DX = 0.0 ! ! A20 A(5,6,18) 97.4196 -DE/DX = 0.0 ! ! A21 A(11,6,18) 95.5047 -DE/DX = 0.0 ! ! A22 A(1,7,12) 123.4456 -DE/DX = 0.0 ! ! A23 A(1,7,15) 123.5168 -DE/DX = 0.0 ! ! A24 A(12,7,15) 113.0374 -DE/DX = 0.0 ! ! A25 A(2,8,13) 123.41 -DE/DX = 0.0 ! ! A26 A(2,8,16) 123.6746 -DE/DX = 0.0 ! ! A27 A(13,8,16) 112.9116 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6237 -DE/DX = 0.0 ! ! A29 A(6,18,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.1965 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.0977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 174.7777 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -4.9281 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.6378 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -165.0911 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -68.4282 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -148.3741 -DE/DX = 0.0 ! ! D9 D(7,1,6,11) 15.8969 -DE/DX = 0.0 ! ! D10 D(7,1,6,18) 112.5599 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 179.5274 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -0.651 -DE/DX = 0.0 ! ! D13 D(6,1,7,12) -1.5507 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 178.271 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -23.64 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) 177.1311 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 156.0719 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) -3.157 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 179.2674 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 0.0279 -DE/DX = 0.0 ! ! D21 D(3,2,8,13) -0.4206 -DE/DX = 0.0 ! ! D22 D(3,2,8,16) -179.6601 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 26.8839 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -160.9103 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -174.5949 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -2.389 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.2267 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 171.2651 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -172.0626 -DE/DX = 0.0 ! ! D30 D(9,4,5,10) -1.0242 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3241 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 167.0489 -DE/DX = 0.0 ! ! D33 D(4,5,6,18) 65.9785 -DE/DX = 0.0 ! ! D34 D(10,5,6,1) 159.7304 -DE/DX = 0.0 ! ! D35 D(10,5,6,11) -3.8966 -DE/DX = 0.0 ! ! D36 D(10,5,6,18) -104.967 -DE/DX = 0.0 ! ! D37 D(1,6,18,17) 68.5792 -DE/DX = 0.0 ! ! D38 D(5,6,18,17) -51.454 -DE/DX = 0.0 ! ! D39 D(11,6,18,17) -173.9716 -DE/DX = 0.0 ! ! D40 D(19,17,18,6) 106.3154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H8O2S1|RWZ15|16-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.5544012375,-0.3733956799,-0.2005004379|C,- 1.0542738358,0.912644797,0.3562944617|C,0.1911633419,0.814708032,1.145 7788793|C,0.5491777674,-0.3875274332,1.7399629651|C,0.107041601,-1.606 1993788,1.1802080361|C,-0.677479614,-1.5527484417,0.0358110785|C,-2.71 57720992,-0.5059885277,-0.8553962698|C,-1.6762195003,2.0868518393,0.17 25474879|H,1.2712110036,-0.4057620019,2.5589396096|H,0.4954525559,-2.5 494458125,1.5511606482|H,-0.87360973,-2.4474949182,-0.5578367408|H,-3. 0664041659,-1.4438305084,-1.2624661388|H,-1.3208175012,3.0185953586,0. 5853423912|H,0.6031999576,1.7524525071,1.5235246922|H,-3.4001621425,0. 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IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:24:38 2017.