Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5308. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_PRODUCTOPT_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- EX3_PRODUCTOPT_ENDO ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99795 -0.93121 -0.16247 C -1.72495 -1.48984 -0.0407 C -0.60532 -0.6652 0.16377 C -0.77938 0.73122 0.22373 C -2.06025 1.28435 0.09772 C -3.1686 0.45587 -0.087 H 0.78965 -2.30728 -0.01646 H -3.86165 -1.57709 -0.31534 H -1.60154 -2.56975 -0.09648 C 0.73761 -1.26644 0.35353 C 0.42662 1.61452 0.37262 H -2.19258 2.36489 0.14184 H -4.16331 0.88833 -0.17772 H 0.85373 1.58209 1.39343 S 2.3101 -0.29517 -0.63416 O 1.78742 1.3005 -0.62586 O 1.4748 -0.96157 -1.63629 H 0.97003 -1.33974 1.43944 H 0.23419 2.67068 0.09542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3996 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1059 estimate D2E/DX2 ! ! R14 R(10,15) 2.0956 estimate D2E/DX2 ! ! R15 R(10,18) 1.1129 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,16) 1.7168 estimate D2E/DX2 ! ! R18 R(11,19) 1.1088 estimate D2E/DX2 ! ! R19 R(15,16) 1.6791 estimate D2E/DX2 ! ! R20 R(15,17) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2153 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8806 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.904 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2983 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.746 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9538 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.304 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.127 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.545 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0414 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2055 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7147 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2308 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9347 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8344 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9002 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0466 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0524 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4107 estimate D2E/DX2 ! ! A20 A(3,10,15) 115.5389 estimate D2E/DX2 ! ! A21 A(3,10,18) 109.9096 estimate D2E/DX2 ! ! A22 A(7,10,15) 104.0772 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7512 estimate D2E/DX2 ! ! A24 A(15,10,18) 109.493 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5753 estimate D2E/DX2 ! ! A26 A(4,11,16) 118.1077 estimate D2E/DX2 ! ! A27 A(4,11,19) 113.3267 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.0106 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.9903 estimate D2E/DX2 ! ! A30 A(16,11,19) 99.5779 estimate D2E/DX2 ! ! A31 A(10,15,16) 101.8022 estimate D2E/DX2 ! ! A32 A(10,15,17) 71.562 estimate D2E/DX2 ! ! A33 A(16,15,17) 104.962 estimate D2E/DX2 ! ! A34 A(11,16,15) 115.0512 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2485 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7495 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6651 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.164 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6222 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7165 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4643 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.197 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9724 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2525 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5277 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2475 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8344 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9287 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3828 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8541 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.2757 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 138.5265 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -96.9745 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -162.5217 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -43.271 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 81.228 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0267 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8459 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7556 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.117 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -73.8055 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 46.0937 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 161.9267 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 108.4469 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -131.6539 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -15.8209 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7585 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.5803 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1143 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.547 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 31.3274 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -70.699 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 155.0673 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 53.0409 estimate D2E/DX2 ! ! D41 D(18,10,15,16) -93.3877 estimate D2E/DX2 ! ! D42 D(18,10,15,17) 164.5858 estimate D2E/DX2 ! ! D43 D(4,11,16,15) -50.448 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 74.3098 estimate D2E/DX2 ! ! D45 D(19,11,16,15) -173.4993 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 10.9183 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 84.7411 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997953 -0.931206 -0.162471 2 6 0 -1.724947 -1.489839 -0.040701 3 6 0 -0.605316 -0.665195 0.163773 4 6 0 -0.779377 0.731216 0.223728 5 6 0 -2.060249 1.284353 0.097721 6 6 0 -3.168595 0.455869 -0.087000 7 1 0 0.789646 -2.307284 -0.016458 8 1 0 -3.861648 -1.577085 -0.315344 9 1 0 -1.601544 -2.569751 -0.096479 10 6 0 0.737609 -1.266438 0.353526 11 6 0 0.426621 1.614515 0.372624 12 1 0 -2.192582 2.364888 0.141841 13 1 0 -4.163305 0.888327 -0.177722 14 1 0 0.853734 1.582085 1.393434 15 16 0 2.310099 -0.295174 -0.634164 16 8 0 1.787415 1.300505 -0.625864 17 8 0 1.474797 -0.961571 -1.636286 18 1 0 0.970033 -1.339742 1.439435 19 1 0 0.234187 2.670677 0.095416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395508 0.000000 3 C 2.429384 1.405497 0.000000 4 C 2.799085 2.428397 1.408494 0.000000 5 C 2.419853 2.797808 2.433502 1.400882 0.000000 6 C 1.399568 2.423230 2.808927 2.425022 1.396044 7 H 4.032470 2.644236 2.162142 3.428120 4.586371 8 H 1.089265 2.156045 3.415376 3.888348 3.406389 9 H 2.153867 1.088370 2.165072 3.416852 3.886160 10 C 3.785902 2.503898 1.483559 2.511716 3.794731 11 C 4.300550 3.799618 2.511093 1.502271 2.523708 12 H 3.406679 3.887277 3.420716 2.161652 1.089502 13 H 2.160782 3.408818 3.897350 3.411278 2.157672 14 H 4.855200 4.259467 2.948077 2.181569 3.202938 15 S 5.366791 4.249825 3.045203 3.366648 4.704307 16 O 5.300473 4.523839 3.195726 2.763027 3.915144 17 O 4.709411 3.614322 2.766753 3.377348 4.532936 18 H 4.298595 3.078352 2.136364 2.971068 4.227136 19 H 4.846318 4.600720 3.440564 2.192096 2.680734 6 7 8 9 10 6 C 0.000000 7 H 4.827801 0.000000 8 H 2.159946 4.717739 0.000000 9 H 3.407362 2.406882 2.478176 0.000000 10 C 4.291717 1.105874 4.658010 2.715284 0.000000 11 C 3.805167 3.957737 5.389700 4.673499 2.897752 12 H 2.156229 5.545082 4.305107 4.975619 4.670906 13 H 1.088439 5.896580 2.487608 4.304361 5.379981 14 H 4.431611 4.137523 5.927487 5.048363 3.034630 15 S 5.556936 2.596521 6.311529 4.556726 2.095616 16 O 5.056265 3.792500 6.347351 5.171477 2.941172 17 O 5.096128 2.214547 5.531853 3.797516 2.143768 18 H 4.762611 1.757356 5.145942 3.238049 1.112921 19 H 4.064182 5.010104 5.915071 5.555971 3.977553 11 12 13 14 15 11 C 0.000000 12 H 2.734327 0.000000 13 H 4.679493 2.483164 0.000000 14 H 1.107037 3.385160 5.302878 0.000000 15 S 2.864965 5.286989 6.596512 3.123500 0.000000 16 O 1.716782 4.190783 5.981788 2.242457 1.679124 17 O 3.430832 5.260868 6.110461 4.004386 1.464944 18 H 3.187635 5.040850 5.825002 2.924502 2.680804 19 H 1.108762 2.446399 4.752821 1.803808 3.692962 16 17 18 19 16 O 0.000000 17 O 2.497132 0.000000 18 H 3.450287 3.139723 0.000000 19 H 2.193202 4.210835 4.293171 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 -2.897713 -0.931880 -0.216188 2 6 0 -1.653490 -1.440711 0.158566 3 6 0 -0.575443 -0.571740 0.399661 4 6 0 -0.758920 0.815478 0.238981 5 6 0 -2.010323 1.318112 -0.140254 6 6 0 -3.079973 0.448311 -0.359875 7 1 0 0.834174 -2.192468 0.646801 8 1 0 -3.729996 -1.611186 -0.396045 9 1 0 -1.521367 -2.515056 0.272040 10 6 0 0.728504 -1.111862 0.856756 11 6 0 0.412350 1.736716 0.429418 12 1 0 -2.149645 2.391271 -0.266487 13 1 0 -4.052809 0.842506 -0.647797 14 1 0 0.691415 1.854837 1.494172 15 16 0 2.422600 -0.252608 -0.028304 16 8 0 1.900873 1.317256 -0.316031 17 8 0 1.738140 -1.068926 -1.033888 18 1 0 0.805729 -1.029427 1.963929 19 1 0 0.258854 2.740057 -0.016787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0699678 0.7322405 0.5945014 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.475884695904 -1.760997558829 -0.408536950688 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 -3.124642696805 -2.722549402844 0.299646998737 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 -1.087430251062 -1.080432321910 0.755248982602 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 -1.434150750483 1.541029962375 0.451609232635 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 -3.798960595324 2.490870836546 -0.265042222866 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 -5.820306311719 0.847185257794 -0.680066067521 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 H7 Shell 7 S 6 bf 25 - 25 1.576360205917 -4.143164475557 1.222276800411 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 H8 Shell 8 S 6 bf 26 - 26 -7.048670197892 -3.044700267418 -0.748415766275 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 H9 Shell 9 S 6 bf 27 - 27 -2.874967065564 -4.752766884022 0.514080765565 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 C10 Shell 10 SP 6 bf 28 - 31 1.376673506300 -2.101115013749 1.619033474787 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 C11 Shell 11 SP 6 bf 32 - 35 0.779228080532 3.281917582984 0.811482860957 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 H12 Shell 12 S 6 bf 36 - 36 -4.062240919994 4.518846456891 -0.503587944108 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 -7.658699788448 1.592105829221 -1.224159390253 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 1.306585403702 3.505133278937 2.823575579037 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 S15 Shell 15 SPD 6 bf 39 - 47 4.578050249608 -0.477359189708 -0.053486025060 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 O16 Shell 16 SP 6 bf 48 - 51 3.592129414304 2.489253777347 -0.597211456918 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 O17 Shell 17 SP 6 bf 52 - 55 3.284608060554 -2.019976969241 -1.953765599319 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 H18 Shell 18 S 6 bf 56 - 56 1.522608043603 -1.945334465815 3.711288375200 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 H19 Shell 19 S 6 bf 57 - 57 0.489162812890 5.177957044056 -0.031723420577 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 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 341.0278946854 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) = 0.238069960291E-01 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 1.0007 ********************************************************************** 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 -- -1.14191 -1.09844 -1.00618 -0.98162 -0.97464 Alpha occ. eigenvalues -- -0.88688 -0.84978 -0.78133 -0.77084 -0.71311 Alpha occ. eigenvalues -- -0.63210 -0.59040 -0.58444 -0.57170 -0.54552 Alpha occ. eigenvalues -- -0.53596 -0.51825 -0.50394 -0.50332 -0.47579 Alpha occ. eigenvalues -- -0.47311 -0.46115 -0.43943 -0.43441 -0.39701 Alpha occ. eigenvalues -- -0.37891 -0.35701 -0.34841 -0.30843 Alpha virt. eigenvalues -- -0.01728 -0.00518 0.01482 0.02164 0.04615 Alpha virt. eigenvalues -- 0.06422 0.09814 0.12851 0.14844 0.16924 Alpha virt. eigenvalues -- 0.17338 0.17924 0.18037 0.18481 0.19081 Alpha virt. eigenvalues -- 0.19410 0.19748 0.20271 0.20689 0.20855 Alpha virt. eigenvalues -- 0.21343 0.22001 0.22286 0.22799 0.22848 Alpha virt. eigenvalues -- 0.23142 0.23694 0.26277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14191 -1.09844 -1.00618 -0.98162 -0.97464 1 1 C 1S 0.03052 0.34107 -0.28495 0.18102 0.22858 2 1PX 0.01567 0.10044 -0.02333 -0.06584 0.07032 3 1PY 0.00727 0.08246 -0.03303 0.11294 -0.07073 4 1PZ 0.00362 0.02330 -0.00494 -0.02620 0.02562 5 2 C 1S 0.05714 0.34405 -0.16930 -0.17090 0.33335 6 1PX 0.02144 -0.01168 0.09368 -0.16500 -0.01292 7 1PY 0.02139 0.13367 -0.01527 -0.01026 0.01218 8 1PZ 0.00301 -0.00864 0.02666 -0.04942 -0.00034 9 3 C 1S 0.13319 0.36712 0.10344 -0.40132 0.15638 10 1PX 0.03814 -0.11176 0.08814 -0.06837 -0.03893 11 1PY 0.00811 0.05509 0.11195 0.06107 -0.16156 12 1PZ -0.00099 -0.02672 0.02177 -0.03947 0.00667 13 4 C 1S 0.09587 0.38768 0.29640 -0.09186 -0.28033 14 1PX 0.02171 -0.09095 0.12544 -0.11279 0.04771 15 1PY -0.02882 -0.07109 0.06570 0.13405 -0.15540 16 1PZ 0.00303 -0.01434 0.02749 -0.05148 0.01855 17 5 C 1S 0.03959 0.36572 0.02529 0.24949 -0.32703 18 1PX 0.01426 0.02826 0.13400 -0.10530 -0.07183 19 1PY -0.01682 -0.12825 0.05271 -0.03445 -0.02018 20 1PZ 0.00435 0.01959 0.03188 -0.02713 -0.02051 21 6 C 1S 0.02801 0.34402 -0.21662 0.35070 -0.05871 22 1PX 0.01485 0.12210 -0.00233 0.03313 -0.05472 23 1PY -0.00458 -0.04381 0.07945 0.00685 -0.13627 24 1PZ 0.00420 0.03669 -0.00667 0.00819 -0.00511 25 7 H 1S 0.07961 0.02910 0.00536 -0.15190 0.05598 26 8 H 1S 0.00705 0.09777 -0.11100 0.07428 0.09766 27 9 H 1S 0.02026 0.09862 -0.06240 -0.08797 0.14580 28 10 C 1S 0.18864 0.08518 0.07796 -0.34389 0.12005 29 1PX 0.04305 -0.08599 -0.03701 0.12244 -0.05938 30 1PY 0.03846 0.02210 0.05234 -0.00619 -0.00922 31 1PZ -0.06104 -0.00573 0.01087 0.01165 0.00360 32 11 C 1S 0.06937 0.13426 0.42522 -0.01006 -0.20446 33 1PX 0.00749 -0.06962 -0.01116 0.06126 0.15117 34 1PY -0.03983 -0.04008 -0.05420 0.03012 -0.01321 35 1PZ -0.00611 -0.00349 -0.00985 -0.03154 -0.01646 36 12 H 1S 0.01085 0.10983 0.02999 0.10542 -0.15496 37 13 H 1S 0.00624 0.09833 -0.08267 0.14578 -0.02663 38 14 H 1S 0.03147 0.05146 0.18746 -0.00991 -0.07749 39 15 S 1S 0.57866 -0.10974 0.00604 0.10192 0.06020 40 1PX -0.21721 0.02197 -0.02484 0.01136 -0.01312 41 1PY -0.08540 0.02214 0.19673 0.15676 0.19906 42 1PZ -0.18965 0.05205 0.08269 -0.04524 0.05692 43 1D 0 0.00354 -0.00234 -0.01761 -0.00910 -0.01995 44 1D+1 0.03626 -0.00942 -0.01712 0.00471 -0.01363 45 1D-1 0.04440 -0.01055 -0.02455 -0.00424 -0.02616 46 1D+2 -0.01923 0.00591 -0.00829 -0.02161 -0.01719 47 1D-2 0.02652 -0.00619 -0.02739 -0.01761 -0.02453 48 16 O 1S 0.21935 -0.02960 0.48578 0.44506 0.49401 49 1PX 0.00278 -0.02292 -0.08023 0.02131 0.04100 50 1PY -0.14511 0.02711 -0.05023 -0.08347 -0.09813 51 1PZ 0.02010 0.00625 0.08183 0.02573 0.03347 52 17 O 1S 0.55349 -0.12743 -0.26654 -0.03937 -0.24315 53 1PX 0.12410 -0.03731 -0.06065 0.02238 -0.04857 54 1PY 0.17900 -0.03731 -0.02334 0.03206 -0.01325 55 1PZ 0.21767 -0.03886 -0.05420 -0.02829 -0.03880 56 18 H 1S 0.06227 0.03731 0.04314 -0.14820 0.05329 57 19 H 1S 0.01760 0.05265 0.17213 0.01422 -0.10575 6 7 8 9 10 O O O O O Eigenvalues -- -0.88688 -0.84978 -0.78133 -0.77084 -0.71311 1 1 C 1S 0.32326 0.18318 0.16673 0.08212 -0.24076 2 1PX 0.04173 -0.17740 -0.13457 0.08102 0.08808 3 1PY -0.13194 0.12814 0.10437 -0.18864 0.14525 4 1PZ 0.02129 -0.05557 -0.04359 0.03570 0.01258 5 2 C 1S 0.22242 -0.20852 -0.28095 0.15712 0.14901 6 1PX -0.18613 -0.05853 -0.08857 -0.14654 0.23527 7 1PY -0.02947 -0.04918 0.14324 -0.12411 0.04303 8 1PZ -0.05011 -0.00984 -0.03771 -0.03015 0.06015 9 3 C 1S -0.14781 -0.10398 0.09571 -0.22919 0.15713 10 1PX -0.10070 0.25101 0.04678 -0.01322 -0.14270 11 1PY 0.01303 -0.07856 0.32746 -0.07669 -0.11689 12 1PZ -0.04020 0.09280 -0.01307 0.00037 -0.04418 13 4 C 1S 0.01991 -0.19565 0.25754 0.01055 -0.18891 14 1PX 0.17554 0.16643 0.11086 -0.09370 0.12301 15 1PY 0.12254 0.08413 -0.19895 0.22620 -0.10421 16 1PZ 0.03685 0.04598 0.05609 -0.03361 0.05474 17 5 C 1S -0.28758 -0.10132 -0.26691 0.17171 -0.09879 18 1PX 0.10214 -0.18230 0.11211 0.11588 -0.26336 19 1PY 0.03186 0.00665 -0.14777 0.12133 -0.04525 20 1PZ 0.02361 -0.04782 0.04380 0.02518 -0.06298 21 6 C 1S -0.15525 0.32949 0.02734 -0.19252 0.21421 22 1PX -0.06627 -0.12597 -0.07886 0.07670 -0.06181 23 1PY -0.20763 -0.07421 -0.23361 0.02803 0.16076 24 1PZ -0.00326 -0.02743 -0.00357 0.01871 -0.02622 25 7 H 1S -0.11816 0.20676 -0.13112 0.06701 -0.15984 26 8 H 1S 0.17155 0.12024 0.10078 0.06709 -0.20937 27 9 H 1S 0.10022 -0.06746 -0.21952 0.13116 0.06167 28 10 C 1S -0.27283 0.42939 -0.10477 0.09595 -0.24870 29 1PX 0.04014 0.02916 0.03019 0.16145 -0.05180 30 1PY 0.00363 -0.03399 0.14733 -0.03405 0.08965 31 1PZ -0.01761 0.06085 -0.02245 0.03933 -0.10308 32 11 C 1S 0.43734 0.24614 -0.11152 0.00348 0.19462 33 1PX -0.01630 0.04938 -0.10367 -0.11909 0.07385 34 1PY 0.05840 0.05056 -0.16807 0.02873 0.09247 35 1PZ 0.03150 0.05084 0.02981 0.03357 0.12292 36 12 H 1S -0.11925 -0.02262 -0.22069 0.13825 -0.04683 37 13 H 1S -0.07750 0.20161 0.00428 -0.12407 0.17232 38 14 H 1S 0.21394 0.15317 -0.06135 0.00501 0.18371 39 15 S 1S -0.08520 0.01595 0.23102 0.44042 0.27635 40 1PX 0.01538 -0.05954 0.00984 0.01357 0.05155 41 1PY -0.07207 -0.06465 0.08037 0.06935 0.05935 42 1PZ -0.06567 0.12603 0.03196 0.12462 -0.00424 43 1D 0 0.01239 -0.00229 -0.00621 -0.01238 -0.00027 44 1D+1 0.01351 -0.01816 -0.00543 -0.01747 0.00528 45 1D-1 0.02256 -0.00959 -0.01235 -0.02405 0.00627 46 1D+2 0.00739 0.01578 -0.00540 -0.00825 -0.00243 47 1D-2 0.00744 0.00605 -0.01229 -0.01038 -0.01129 48 16 O 1S -0.07673 -0.11507 -0.17796 -0.26009 -0.21923 49 1PX -0.12067 -0.09204 0.09735 0.12290 0.00422 50 1PY 0.09560 0.05340 -0.17150 -0.20532 -0.11068 51 1PZ 0.03249 0.05690 -0.00255 0.02670 0.08009 52 17 O 1S 0.18744 -0.11991 -0.21781 -0.42977 -0.20882 53 1PX 0.03419 -0.04641 0.02796 0.04483 0.07556 54 1PY 0.00893 -0.03751 0.06479 0.06737 0.09735 55 1PZ -0.00967 0.04663 0.03001 0.11065 0.05124 56 18 H 1S -0.13100 0.23270 -0.05557 0.07195 -0.18047 57 19 H 1S 0.21621 0.12038 -0.14357 0.01964 0.10379 11 12 13 14 15 O O O O O Eigenvalues -- -0.63210 -0.59040 -0.58444 -0.57170 -0.54552 1 1 C 1S -0.01821 -0.02399 -0.00186 0.17679 -0.04717 2 1PX 0.24807 -0.17110 0.07611 -0.17753 -0.09702 3 1PY 0.20591 0.26789 0.08212 -0.08169 -0.13601 4 1PZ 0.05245 -0.07019 0.06981 -0.03316 0.06459 5 2 C 1S -0.05498 -0.01539 -0.00082 -0.16623 0.02361 6 1PX -0.06549 0.30888 -0.05374 0.05525 -0.03213 7 1PY 0.27132 0.06232 0.04501 0.28960 -0.07030 8 1PZ -0.03964 0.07298 0.07520 0.00986 0.12385 9 3 C 1S -0.09673 0.01861 -0.06085 0.24071 0.01355 10 1PX -0.16927 -0.12571 -0.04398 0.06105 -0.14621 11 1PY 0.02632 -0.27540 -0.03984 -0.09970 0.16098 12 1PZ -0.05373 -0.03415 0.17854 0.05730 0.16474 13 4 C 1S -0.09091 0.05184 -0.03584 -0.21685 0.07000 14 1PX -0.21006 -0.14196 -0.06434 -0.13255 -0.09403 15 1PY -0.08820 0.25685 0.07850 -0.11003 -0.12584 16 1PZ -0.05583 -0.09698 0.19510 0.00944 0.13658 17 5 C 1S -0.02374 -0.09687 -0.00474 0.14704 -0.02882 18 1PX 0.03478 0.30504 -0.03553 -0.01867 0.00012 19 1PY -0.29194 -0.02856 -0.07219 0.30180 -0.00401 20 1PZ 0.02907 0.06569 0.10303 -0.01298 0.09110 21 6 C 1S -0.04661 0.05438 0.00970 -0.18412 0.00720 22 1PX 0.32167 -0.16980 0.09275 0.07570 -0.18306 23 1PY -0.13667 -0.28233 -0.03989 -0.10196 0.13241 24 1PZ 0.09532 -0.03347 0.08662 0.03491 0.01104 25 7 H 1S 0.09749 0.12777 -0.01846 -0.12327 -0.09100 26 8 H 1S -0.22391 -0.02938 -0.08442 0.22619 0.08138 27 9 H 1S -0.20434 -0.01386 -0.02998 -0.27944 0.06519 28 10 C 1S 0.07299 -0.00271 0.04200 -0.01944 -0.02458 29 1PX 0.20359 -0.06684 -0.09365 -0.21536 0.03239 30 1PY -0.10335 -0.21233 -0.01466 0.14995 0.04135 31 1PZ 0.07364 -0.03083 0.27675 -0.07400 0.36360 32 11 C 1S 0.04635 0.01424 0.02989 -0.00769 -0.03498 33 1PX 0.20585 -0.22842 -0.10384 0.15472 0.04176 34 1PY 0.17405 0.21567 0.01826 0.26952 0.10126 35 1PZ 0.01314 -0.16844 0.39176 0.07835 0.02108 36 12 H 1S -0.20416 -0.09567 -0.05923 0.29386 -0.02433 37 13 H 1S -0.25849 0.06696 -0.07698 -0.17485 0.15221 38 14 H 1S 0.08292 -0.13759 0.26462 0.09964 0.01487 39 15 S 1S 0.07081 0.04349 -0.08302 0.04926 0.10434 40 1PX -0.00996 0.11757 0.09333 0.05077 0.26046 41 1PY -0.14560 0.03411 0.27862 0.02071 -0.23297 42 1PZ 0.10916 -0.11695 -0.10870 -0.05969 -0.10728 43 1D 0 0.00393 0.00227 -0.00092 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0.07549 -0.07177 0.01119 -0.10517 10 1PX 0.05983 -0.06397 0.09253 -0.10926 0.03057 11 1PY -0.01280 -0.13964 0.11385 -0.02531 -0.13844 12 1PZ 0.02360 -0.01705 0.01012 -0.04553 0.02671 13 4 C 1S 0.00418 0.09859 0.02504 -0.06202 0.10043 14 1PX -0.02250 0.02223 -0.08728 0.11598 -0.00718 15 1PY 0.01285 0.01086 0.02304 -0.02021 -0.12845 16 1PZ -0.00156 0.00530 -0.02192 0.04147 0.00378 17 5 C 1S -0.08013 0.19146 -0.10617 0.10430 0.02392 18 1PX 0.03199 -0.20246 -0.01403 0.07997 0.01366 19 1PY -0.06831 0.12443 0.09449 -0.08705 0.20904 20 1PZ 0.01347 -0.06616 -0.01143 0.02528 -0.01162 21 6 C 1S 0.06321 -0.21832 -0.06489 0.17539 0.19117 22 1PX -0.05727 0.07047 0.28715 -0.32416 0.06380 23 1PY 0.07637 -0.25800 -0.04508 0.06516 -0.12243 24 1PZ -0.02078 0.03890 0.07987 -0.09095 0.02379 25 7 H 1S 0.06875 -0.10450 -0.26208 -0.02086 -0.14895 26 8 H 1S -0.04500 0.48417 -0.27966 0.13505 -0.15341 27 9 H 1S -0.00319 0.05827 -0.02827 0.20858 0.56792 28 10 C 1S -0.10522 0.07026 0.13934 0.02673 0.09269 29 1PX 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0.00000 0.00000 0.07117 44 1D+1 0.00000 0.00000 0.00000 0.06079 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07041 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10146 47 1D-2 0.00000 0.04851 48 16 O 1S 0.00000 0.00000 1.92356 49 1PX 0.00000 0.00000 0.00000 1.46621 50 1PY 0.00000 0.00000 0.00000 0.00000 1.45586 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.76386 52 17 O 1S 0.00000 1.88638 53 1PX 0.00000 0.00000 1.64551 54 1PY 0.00000 0.00000 0.00000 1.54751 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64697 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86822 57 19 H 1S 0.00000 0.85551 Gross orbital populations: 1 1 1 C 1S 1.10601 2 1PX 1.01951 3 1PY 1.00188 4 1PZ 0.95660 5 2 C 1S 1.10956 6 1PX 0.98852 7 1PY 1.07726 8 1PZ 1.04663 9 3 C 1S 1.08572 10 1PX 0.92340 11 1PY 0.93180 12 1PZ 0.89270 13 4 C 1S 1.09605 14 1PX 0.96664 15 1PY 0.99451 16 1PZ 1.09321 17 5 C 1S 1.10394 18 1PX 0.96878 19 1PY 1.05700 20 1PZ 0.96797 21 6 C 1S 1.10364 22 1PX 1.05255 23 1PY 0.99246 24 1PZ 1.04531 25 7 H 1S 0.82142 26 8 H 1S 0.85721 27 9 H 1S 0.84074 28 10 C 1S 1.15882 29 1PX 1.05100 30 1PY 1.14811 31 1PZ 1.10733 32 11 C 1S 1.13251 33 1PX 0.78729 34 1PY 1.01282 35 1PZ 1.01119 36 12 H 1S 0.85769 37 13 H 1S 0.84878 38 14 H 1S 0.87340 39 15 S 1S 1.86221 40 1PX 1.06597 41 1PY 0.74869 42 1PZ 0.82122 43 1D 0 0.07117 44 1D+1 0.06079 45 1D-1 0.07041 46 1D+2 0.10146 47 1D-2 0.04851 48 16 O 1S 1.92356 49 1PX 1.46621 50 1PY 1.45586 51 1PZ 1.76386 52 17 O 1S 1.88638 53 1PX 1.64551 54 1PY 1.54751 55 1PZ 1.64697 56 18 H 1S 0.86822 57 19 H 1S 0.85551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.221963 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.833622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150419 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.097692 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.193961 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857210 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840742 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.465266 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.943809 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857690 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.848779 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873399 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.850429 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.609505 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.726368 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868222 19 H 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.855510 Mulliken charges: 1 1 C -0.083996 2 C -0.221963 3 C 0.166378 4 C -0.150419 5 C -0.097692 6 C -0.193961 7 H 0.178583 8 H 0.142790 9 H 0.159258 10 C -0.465266 11 C 0.056191 12 H 0.142310 13 H 0.151221 14 H 0.126601 15 S 1.149571 16 O -0.609505 17 O -0.726368 18 H 0.131778 19 H 0.144490 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058794 2 C -0.062705 3 C 0.166378 4 C -0.150419 5 C 0.044618 6 C -0.042741 10 C -0.154906 11 C 0.327282 15 S 1.149571 16 O -0.609505 17 O -0.726368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2011 Y= 1.3532 Z= 4.5943 Tot= 4.7937 N-N= 3.410278946854D+02 E-N=-6.113643580392D+02 KE=-3.411577140731D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.141910 -0.914433 2 O -1.098443 -1.100737 3 O -1.006178 -0.937612 4 O -0.981619 -0.948773 5 O -0.974638 -0.910686 6 O -0.886880 -0.885300 7 O -0.849782 -0.858734 8 O -0.781327 -0.755243 9 O -0.770839 -0.693299 10 O -0.713113 -0.697475 11 O -0.632097 -0.610565 12 O -0.590396 -0.539913 13 O -0.584435 -0.515886 14 O -0.571704 -0.597204 15 O -0.545518 -0.477452 16 O -0.535961 -0.510115 17 O -0.518255 -0.507403 18 O -0.503942 -0.466349 19 O -0.503324 -0.448225 20 O -0.475790 -0.442168 21 O -0.473115 -0.401655 22 O -0.461146 -0.433952 23 O -0.439432 -0.419796 24 O -0.434405 -0.412914 25 O -0.397009 -0.257828 26 O -0.378911 -0.275023 27 O -0.357015 -0.391179 28 O -0.348409 -0.372528 29 O -0.308429 -0.275436 30 V -0.017280 -0.230818 31 V -0.005180 -0.231448 32 V 0.014820 -0.246022 33 V 0.021639 -0.215107 34 V 0.046145 -0.115941 35 V 0.064222 -0.148528 36 V 0.098138 -0.238305 37 V 0.128507 -0.211256 38 V 0.148444 -0.207204 39 V 0.169241 -0.240507 40 V 0.173378 -0.213466 41 V 0.179245 -0.235460 42 V 0.180374 -0.182475 43 V 0.184813 -0.206273 44 V 0.190807 -0.210435 45 V 0.194102 -0.227306 46 V 0.197485 -0.118646 47 V 0.202709 -0.251594 48 V 0.206886 -0.246686 49 V 0.208551 -0.108534 50 V 0.213426 -0.246326 51 V 0.220014 -0.128287 52 V 0.222865 -0.222048 53 V 0.227990 -0.172205 54 V 0.228484 -0.169331 55 V 0.231423 -0.216739 56 V 0.236944 -0.235067 57 V 0.262772 -0.023033 Total kinetic energy from orbitals=-3.411577140731D+01 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 0.002214707 -0.002021770 0.000436299 2 6 -0.003784622 -0.000973847 0.000299523 3 6 0.017212755 0.002138915 -0.002848053 4 6 0.025967130 0.003086655 -0.009213073 5 6 -0.001648578 0.001934053 -0.001456429 6 6 0.000774752 0.003004012 0.001354265 7 1 0.004336086 0.007250224 -0.005379418 8 1 0.000002856 -0.000021435 -0.000257465 9 1 0.000504308 -0.000058906 -0.000993504 10 6 0.016973348 0.007107425 0.057582946 11 6 0.038360876 -0.004997431 -0.028673805 12 1 -0.000225109 -0.000104970 -0.000387631 13 1 0.000384711 -0.000042055 -0.000071536 14 1 0.004953376 -0.004194491 -0.009994313 15 16 -0.091241390 -0.008433495 0.018471690 16 8 -0.058332502 0.000205239 0.060734732 17 8 0.036456042 0.000500143 -0.067402848 18 1 0.000399384 0.003410983 -0.006589007 19 1 0.006691870 -0.007789246 -0.005612374 ------------------------------------------------------------------- Cartesian Forces: Max 0.091241390 RMS 0.022646296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107950250 RMS 0.018238589 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00646 0.01065 0.01424 0.01583 0.01668 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04013 0.05645 0.06516 0.06767 Eigenvalues --- 0.07340 0.10476 0.11623 0.12088 0.12252 Eigenvalues --- 0.12510 0.14685 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16844 0.20590 0.21999 0.22338 Eigenvalues --- 0.22864 0.24041 0.24650 0.31347 0.32293 Eigenvalues --- 0.32731 0.32916 0.33041 0.33343 0.34870 Eigenvalues --- 0.34898 0.34994 0.35002 0.37345 0.40340 Eigenvalues --- 0.41500 0.44364 0.45283 0.45848 0.46193 Eigenvalues --- 0.89565 RFO step: Lambda=-1.21914323D-01 EMin= 6.45668620D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.05231707 RMS(Int)= 0.00559232 Iteration 2 RMS(Cart)= 0.00652071 RMS(Int)= 0.00052573 Iteration 3 RMS(Cart)= 0.00009511 RMS(Int)= 0.00052128 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00052128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 -0.00130 0.00000 -0.00149 -0.00147 2.63566 R2 2.64480 0.00208 0.00000 0.00196 0.00203 2.64684 R3 2.05841 0.00005 0.00000 0.00006 0.00006 2.05847 R4 2.65600 0.00221 0.00000 0.00195 0.00190 2.65791 R5 2.05672 0.00017 0.00000 0.00020 0.00020 2.05692 R6 2.66167 -0.00034 0.00000 0.00054 0.00060 2.66227 R7 2.80352 -0.00958 0.00000 -0.01564 -0.01575 2.78777 R8 2.64728 0.00105 0.00000 0.00127 0.00125 2.64853 R9 2.83888 -0.02627 0.00000 -0.02805 -0.02782 2.81106 R10 2.63814 -0.00232 0.00000 -0.00200 -0.00195 2.63619 R11 2.05886 -0.00009 0.00000 -0.00011 -0.00011 2.05875 R12 2.05685 -0.00036 0.00000 -0.00043 -0.00043 2.05642 R13 2.08980 -0.00482 0.00000 -0.00595 -0.00595 2.08385 R14 3.96014 -0.02161 0.00000 -0.05192 -0.05195 3.90820 R15 2.10312 -0.00657 0.00000 -0.00824 -0.00824 2.09487 R16 2.09200 -0.00718 0.00000 -0.00888 -0.00888 2.08311 R17 3.24425 -0.08735 0.00000 -0.16611 -0.16620 3.07805 R18 2.09526 -0.00718 0.00000 -0.00892 -0.00892 2.08634 R19 3.17309 -0.01637 0.00000 -0.01794 -0.01805 3.15504 R20 2.76834 0.02509 0.00000 0.01376 0.01376 2.78210 A1 2.09815 0.00082 0.00000 0.00091 0.00093 2.09908 A2 2.09231 -0.00042 0.00000 -0.00049 -0.00049 2.09182 A3 2.09272 -0.00039 0.00000 -0.00043 -0.00044 2.09228 A4 2.09960 0.00015 0.00000 -0.00046 -0.00057 2.09904 A5 2.08996 0.00029 0.00000 0.00096 0.00101 2.09097 A6 2.09359 -0.00044 0.00000 -0.00049 -0.00044 2.09315 A7 2.08225 -0.00229 0.00000 -0.00106 -0.00093 2.08132 A8 2.09661 -0.00232 0.00000 -0.00066 -0.00020 2.09641 A9 2.10391 0.00465 0.00000 0.00182 0.00122 2.10513 A10 2.09512 0.00251 0.00000 0.00124 0.00120 2.09632 A11 2.08053 0.00026 0.00000 0.00622 0.00599 2.08651 A12 2.10687 -0.00268 0.00000 -0.00716 -0.00692 2.09995 A13 2.09842 -0.00105 0.00000 -0.00081 -0.00087 2.09755 A14 2.09326 0.00081 0.00000 0.00098 0.00101 2.09427 A15 2.09150 0.00023 0.00000 -0.00017 -0.00014 2.09136 A16 2.09265 -0.00016 0.00000 0.00012 0.00017 2.09282 A17 2.09521 0.00019 0.00000 0.00015 0.00013 2.09533 A18 2.09531 -0.00003 0.00000 -0.00028 -0.00030 2.09501 A19 1.96194 0.00357 0.00000 0.00920 0.00903 1.97097 A20 2.01654 -0.02440 0.00000 -0.04543 -0.04582 1.97072 A21 1.91828 0.01400 0.00000 0.02430 0.02402 1.94231 A22 1.81649 0.00196 0.00000 -0.00532 -0.00562 1.81087 A23 1.82825 0.00047 0.00000 0.00878 0.00853 1.83679 A24 1.91101 0.00602 0.00000 0.01210 0.01265 1.92366 A25 1.96481 -0.00233 0.00000 0.00352 0.00341 1.96822 A26 2.06137 0.00027 0.00000 -0.00493 -0.00535 2.05602 A27 1.97792 0.01113 0.00000 0.01897 0.01898 1.99690 A28 1.79787 -0.00345 0.00000 -0.01150 -0.01130 1.78657 A29 1.90224 0.00264 0.00000 0.01009 0.00979 1.91203 A30 1.73796 -0.00971 0.00000 -0.01952 -0.01937 1.71859 A31 1.77678 0.00009 0.00000 0.00739 0.00692 1.78370 A32 1.24899 0.10795 0.00000 0.22727 0.22644 1.47544 A33 1.83193 0.00845 0.00000 0.03124 0.02731 1.85925 A34 2.00802 0.01665 0.00000 0.02409 0.02362 2.03164 D1 0.00434 0.00012 0.00000 0.00030 0.00027 0.00460 D2 3.13722 0.00019 0.00000 0.00153 0.00151 3.13873 D3 -3.13575 0.00013 0.00000 -0.00016 -0.00017 -3.13592 D4 -0.00286 0.00019 0.00000 0.00107 0.00107 -0.00180 D5 0.01086 0.00060 0.00000 0.00146 0.00145 0.01231 D6 -3.13664 0.00018 0.00000 0.00032 0.00033 -3.13632 D7 -3.13224 0.00060 0.00000 0.00192 0.00190 -3.13035 D8 0.00344 0.00018 0.00000 0.00077 0.00077 0.00421 D9 -0.01697 -0.00133 0.00000 -0.00307 -0.00301 -0.01998 D10 3.09364 -0.00001 0.00000 0.00087 0.00079 3.09443 D11 3.13335 -0.00140 0.00000 -0.00431 -0.00426 3.12909 D12 -0.03923 -0.00008 0.00000 -0.00037 -0.00045 -0.03968 D13 0.01456 0.00188 0.00000 0.00414 0.00410 0.01866 D14 -3.08799 -0.00069 0.00000 -0.00451 -0.00467 -3.09266 D15 -3.09591 0.00068 0.00000 0.00023 0.00030 -3.09561 D16 0.08472 -0.00190 0.00000 -0.00843 -0.00847 0.07625 D17 0.33642 0.00900 0.00000 0.02193 0.02194 0.35836 D18 2.41774 -0.00367 0.00000 -0.01163 -0.01162 2.40612 D19 -1.69253 -0.00269 0.00000 -0.01006 -0.01046 -1.70298 D20 -2.83654 0.01022 0.00000 0.02587 0.02576 -2.81078 D21 -0.75522 -0.00245 0.00000 -0.00769 -0.00780 -0.76302 D22 1.41770 -0.00147 0.00000 -0.00612 -0.00664 1.41106 D23 0.00047 -0.00120 0.00000 -0.00244 -0.00243 -0.00197 D24 -3.13890 -0.00104 0.00000 -0.00278 -0.00278 3.14150 D25 3.10242 0.00148 0.00000 0.00666 0.00670 3.10912 D26 -0.03695 0.00165 0.00000 0.00631 0.00635 -0.03060 D27 -1.28815 0.01100 0.00000 0.03201 0.03223 -1.25592 D28 0.80449 0.00445 0.00000 0.01527 0.01541 0.81990 D29 2.82615 0.00044 0.00000 0.00045 0.00036 2.82651 D30 1.89276 0.00829 0.00000 0.02310 0.02326 1.91601 D31 -2.29779 0.00174 0.00000 0.00636 0.00644 -2.29136 D32 -0.27613 -0.00227 0.00000 -0.00846 -0.00862 -0.28474 D33 -0.01324 -0.00006 0.00000 -0.00038 -0.00036 -0.01360 D34 3.13427 0.00036 0.00000 0.00076 0.00077 3.13503 D35 3.12613 -0.00022 0.00000 -0.00003 -0.00001 3.12613 D36 -0.00955 0.00020 0.00000 0.00111 0.00112 -0.00843 D37 0.54677 0.02290 0.00000 0.05429 0.05438 0.60114 D38 -1.23393 -0.00145 0.00000 -0.00917 -0.01087 -1.24480 D39 2.70644 0.01375 0.00000 0.03383 0.03465 2.74108 D40 0.92574 -0.01061 0.00000 -0.02963 -0.03060 0.89514 D41 -1.62992 0.01769 0.00000 0.04621 0.04684 -1.58308 D42 2.87256 -0.00667 0.00000 -0.01724 -0.01840 2.85416 D43 -0.88048 0.01708 0.00000 0.03630 0.03643 -0.84406 D44 1.29695 0.01141 0.00000 0.02837 0.02841 1.32537 D45 -3.02813 0.01017 0.00000 0.02970 0.02983 -2.99831 D46 0.19056 -0.02666 0.00000 -0.05494 -0.05638 0.13418 D47 1.47901 0.08730 0.00000 0.18843 0.18849 1.66750 Item Value Threshold Converged? Maximum Force 0.107950 0.000450 NO RMS Force 0.018239 0.000300 NO Maximum Displacement 0.368692 0.001800 NO RMS Displacement 0.055550 0.001200 NO Predicted change in Energy=-5.775720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997963 -0.928317 -0.153053 2 6 0 -1.730720 -1.494463 -0.015763 3 6 0 -0.606164 -0.674464 0.187287 4 6 0 -0.771892 0.724033 0.225848 5 6 0 -2.048625 1.284897 0.085457 6 6 0 -3.160248 0.461698 -0.095346 7 1 0 0.786915 -2.314648 0.017227 8 1 0 -3.864984 -1.570048 -0.304769 9 1 0 -1.613657 -2.575754 -0.059145 10 6 0 0.723770 -1.279314 0.391533 11 6 0 0.420662 1.600185 0.377423 12 1 0 -2.174593 2.366612 0.115658 13 1 0 -4.151245 0.899416 -0.197972 14 1 0 0.853874 1.559692 1.390256 15 16 0 2.223383 -0.292761 -0.635611 16 8 0 1.712362 1.295194 -0.566817 17 8 0 1.598844 -0.882263 -1.831389 18 1 0 0.975606 -1.343203 1.469216 19 1 0 0.253298 2.652658 0.088971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394731 0.000000 3 C 2.429192 1.406504 0.000000 4 C 2.798074 2.428879 1.408811 0.000000 5 C 2.420009 2.799313 2.435192 1.401544 0.000000 6 C 1.400645 2.424138 2.809642 2.424094 1.395010 7 H 4.034379 2.648071 2.158655 3.421547 4.582757 8 H 1.089295 2.155068 3.415274 3.887362 3.406193 9 H 2.153874 1.088474 2.165797 3.417366 3.887767 10 C 3.777706 2.497339 1.475224 2.505565 3.788804 11 C 4.285058 3.789445 2.502909 1.487549 2.506397 12 H 3.406861 3.888727 3.422462 2.162817 1.089444 13 H 2.161640 3.409222 3.897835 3.410339 2.156372 14 H 4.838247 4.240858 2.927507 2.167322 3.194136 15 S 5.281974 4.178904 2.971397 3.278361 4.610748 16 O 5.225166 4.465497 3.134292 2.669467 3.817144 17 O 4.893829 3.841521 2.996714 3.526017 4.655632 18 H 4.311976 3.090671 2.143024 2.978788 4.238829 19 H 4.842794 4.598468 3.437744 2.188457 2.677617 6 7 8 9 10 6 C 0.000000 7 H 4.827097 0.000000 8 H 2.160671 4.722105 0.000000 9 H 3.408719 2.415938 2.477953 0.000000 10 C 4.284130 1.102727 4.650379 2.710615 0.000000 11 C 3.787160 3.948392 5.374247 4.665567 2.895443 12 H 2.155166 5.540254 4.304820 4.977167 4.665768 13 H 1.088212 5.895926 2.488293 4.305280 5.372164 14 H 4.418798 4.110985 5.910668 5.029055 3.012363 15 S 5.463019 2.564696 6.229698 4.501916 2.068128 16 O 4.965815 3.772070 6.275752 5.128779 2.919562 17 O 5.241090 2.475547 5.714633 4.040906 2.421732 18 H 4.776066 1.757151 5.160407 3.249516 1.108560 19 H 4.060367 4.996400 5.911558 5.553715 3.971560 11 12 13 14 15 11 C 0.000000 12 H 2.718691 0.000000 13 H 4.660954 2.481568 0.000000 14 H 1.102335 3.383390 5.292414 0.000000 15 S 2.803441 5.194118 6.499900 3.067780 0.000000 16 O 1.628832 4.089269 5.888511 2.153392 1.669573 17 O 3.525551 5.346495 6.237463 4.110611 1.472226 18 H 3.188026 5.051594 5.838960 2.906519 2.662832 19 H 1.104044 2.444829 4.749336 1.802389 3.616869 16 17 18 19 16 O 0.000000 17 O 2.520585 0.000000 18 H 3.413118 3.390410 0.000000 19 H 2.098007 4.241927 4.288789 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 -2.883721 -0.941011 -0.228058 2 6 0 -1.650611 -1.448889 0.180320 3 6 0 -0.573153 -0.579689 0.428975 4 6 0 -0.747448 0.805106 0.237376 5 6 0 -1.989444 1.307069 -0.174695 6 6 0 -3.057520 0.438234 -0.399180 7 1 0 0.834943 -2.191065 0.712748 8 1 0 -3.715139 -1.619879 -0.413654 9 1 0 -1.524713 -2.521821 0.313522 10 6 0 0.711779 -1.114620 0.917938 11 6 0 0.404905 1.724195 0.437778 12 1 0 -2.122123 2.378297 -0.322193 13 1 0 -4.022534 0.831121 -0.713173 14 1 0 0.677962 1.840907 1.499363 15 16 0 2.347787 -0.247990 -0.003790 16 8 0 1.827018 1.319737 -0.245672 17 8 0 1.915770 -1.019151 -1.181127 18 1 0 0.795744 -1.016369 2.018938 19 1 0 0.280236 2.719601 -0.023240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0284809 0.7353405 0.6034320 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 340.7945027252 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003313 0.004456 -0.003594 Ang= -0.76 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) = -0.281547001144E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9992 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 0.001151815 -0.000938670 0.000238082 2 6 -0.002742396 -0.000195095 0.000283783 3 6 0.008480579 0.001375133 -0.001752944 4 6 0.014522934 -0.001868429 -0.008777077 5 6 -0.001775213 0.001035684 -0.001216318 6 6 0.000234974 0.001334149 0.000876538 7 1 0.002396465 0.004855978 -0.003972001 8 1 -0.000083797 0.000039844 -0.000206788 9 1 0.000377350 0.000015272 -0.000687308 10 6 0.029372148 0.012577876 0.015996928 11 6 0.045465717 -0.001742600 -0.026709670 12 1 -0.000071266 -0.000023464 -0.000359414 13 1 0.000125315 -0.000109541 -0.000073939 14 1 0.002555628 -0.001923888 -0.003396658 15 16 -0.076983475 -0.021087464 0.007862206 16 8 -0.052510438 0.001556955 0.049775661 17 8 0.025849732 0.003781291 -0.017587213 18 1 0.001519660 0.004431770 -0.007053558 19 1 0.002114269 -0.003114798 -0.003240308 ------------------------------------------------------------------- Cartesian Forces: Max 0.076983475 RMS 0.017407991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072794418 RMS 0.011022359 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.20D-02 DEPred=-5.78D-02 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1306D+00 Trust test= 9.00D-01 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06003823 RMS(Int)= 0.03409651 Iteration 2 RMS(Cart)= 0.05291285 RMS(Int)= 0.00750986 Iteration 3 RMS(Cart)= 0.00671945 RMS(Int)= 0.00473742 Iteration 4 RMS(Cart)= 0.00010218 RMS(Int)= 0.00473677 Iteration 5 RMS(Cart)= 0.00000179 RMS(Int)= 0.00473677 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00473677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00077 -0.00294 0.00000 -0.00275 2.63291 R2 2.64684 0.00069 0.00407 0.00000 0.00464 2.65147 R3 2.05847 0.00007 0.00011 0.00000 0.00011 2.05858 R4 2.65791 0.00160 0.00381 0.00000 0.00343 2.66134 R5 2.05692 0.00005 0.00039 0.00000 0.00039 2.05731 R6 2.66227 -0.00007 0.00120 0.00000 0.00011 2.66237 R7 2.78777 -0.00476 -0.03150 0.00000 -0.03317 2.75460 R8 2.64853 0.00176 0.00250 0.00000 0.00232 2.65085 R9 2.81106 -0.00997 -0.05564 0.00000 -0.05468 2.75638 R10 2.63619 -0.00099 -0.00391 0.00000 -0.00352 2.63267 R11 2.05875 -0.00003 -0.00022 0.00000 -0.00022 2.05853 R12 2.05642 -0.00015 -0.00086 0.00000 -0.00086 2.05557 R13 2.08385 -0.00307 -0.01189 0.00000 -0.01189 2.07196 R14 3.90820 -0.04189 -0.10389 0.00000 -0.10218 3.80601 R15 2.09487 -0.00677 -0.01648 0.00000 -0.01648 2.07839 R16 2.08311 -0.00205 -0.01777 0.00000 -0.01777 2.06534 R17 3.07805 -0.07279 -0.33240 0.00000 -0.33382 2.74422 R18 2.08634 -0.00244 -0.01783 0.00000 -0.01783 2.06851 R19 3.15504 -0.00813 -0.03610 0.00000 -0.03587 3.11916 R20 2.78210 0.00180 0.02752 0.00000 0.02752 2.80962 A1 2.09908 0.00036 0.00186 0.00000 0.00188 2.10097 A2 2.09182 -0.00009 -0.00099 0.00000 -0.00100 2.09082 A3 2.09228 -0.00027 -0.00087 0.00000 -0.00088 2.09140 A4 2.09904 0.00035 -0.00113 0.00000 -0.00207 2.09696 A5 2.09097 0.00011 0.00202 0.00000 0.00249 2.09347 A6 2.09315 -0.00046 -0.00088 0.00000 -0.00041 2.09275 A7 2.08132 -0.00099 -0.00186 0.00000 -0.00061 2.08070 A8 2.09641 -0.00006 -0.00039 0.00000 0.00357 2.09998 A9 2.10513 0.00107 0.00244 0.00000 -0.00282 2.10231 A10 2.09632 0.00051 0.00240 0.00000 0.00236 2.09868 A11 2.08651 0.00110 0.01197 0.00000 0.00956 2.09607 A12 2.09995 -0.00157 -0.01383 0.00000 -0.01158 2.08837 A13 2.09755 -0.00017 -0.00174 0.00000 -0.00228 2.09528 A14 2.09427 0.00021 0.00202 0.00000 0.00229 2.09656 A15 2.09136 -0.00004 -0.00028 0.00000 -0.00001 2.09135 A16 2.09282 -0.00007 0.00034 0.00000 0.00057 2.09340 A17 2.09533 -0.00002 0.00025 0.00000 0.00013 2.09546 A18 2.09501 0.00009 -0.00060 0.00000 -0.00072 2.09429 A19 1.97097 0.00234 0.01806 0.00000 0.01746 1.98843 A20 1.97072 -0.01481 -0.09163 0.00000 -0.09083 1.87989 A21 1.94231 0.00902 0.04805 0.00000 0.04429 1.98659 A22 1.81087 0.00076 -0.01125 0.00000 -0.01498 1.79588 A23 1.83679 0.00113 0.01706 0.00000 0.01593 1.85272 A24 1.92366 0.00207 0.02529 0.00000 0.02870 1.95236 A25 1.96822 0.00063 0.00683 0.00000 0.00687 1.97509 A26 2.05602 -0.00734 -0.01070 0.00000 -0.01398 2.04203 A27 1.99690 0.00557 0.03795 0.00000 0.03739 2.03429 A28 1.78657 0.00107 -0.02261 0.00000 -0.02128 1.76529 A29 1.91203 0.00106 0.01958 0.00000 0.01772 1.92974 A30 1.71859 -0.00149 -0.03874 0.00000 -0.03738 1.68121 A31 1.78370 0.00169 0.01384 0.00000 0.00531 1.78902 A32 1.47544 0.04496 0.45289 0.00000 0.44554 1.92097 A33 1.85925 0.00677 0.05463 0.00000 0.01766 1.87690 A34 2.03164 0.01313 0.04724 0.00000 0.04800 2.07964 D1 0.00460 0.00006 0.00053 0.00000 0.00022 0.00483 D2 3.13873 0.00050 0.00301 0.00000 0.00293 -3.14153 D3 -3.13592 -0.00013 -0.00035 0.00000 -0.00059 -3.13652 D4 -0.00180 0.00031 0.00213 0.00000 0.00211 0.00032 D5 0.01231 0.00015 0.00291 0.00000 0.00270 0.01501 D6 -3.13632 0.00000 0.00066 0.00000 0.00073 -3.13558 D7 -3.13035 0.00034 0.00379 0.00000 0.00351 -3.12683 D8 0.00421 0.00019 0.00154 0.00000 0.00155 0.00576 D9 -0.01998 -0.00032 -0.00602 0.00000 -0.00521 -0.02519 D10 3.09443 0.00070 0.00159 0.00000 0.00113 3.09556 D11 3.12909 -0.00076 -0.00852 0.00000 -0.00793 3.12116 D12 -0.03968 0.00026 -0.00091 0.00000 -0.00159 -0.04127 D13 0.01866 0.00039 0.00820 0.00000 0.00742 0.02608 D14 -3.09266 -0.00134 -0.00934 0.00000 -0.01104 -3.10370 D15 -3.09561 -0.00062 0.00060 0.00000 0.00097 -3.09464 D16 0.07625 -0.00235 -0.01694 0.00000 -0.01749 0.05876 D17 0.35836 0.00517 0.04388 0.00000 0.04297 0.40133 D18 2.40612 -0.00252 -0.02324 0.00000 -0.02464 2.38149 D19 -1.70298 -0.00404 -0.02092 0.00000 -0.02348 -1.72646 D20 -2.81078 0.00617 0.05151 0.00000 0.04942 -2.76136 D21 -0.76302 -0.00152 -0.01560 0.00000 -0.01818 -0.78121 D22 1.41106 -0.00304 -0.01328 0.00000 -0.01703 1.39403 D23 -0.00197 -0.00020 -0.00486 0.00000 -0.00458 -0.00655 D24 3.14150 -0.00040 -0.00557 0.00000 -0.00551 3.13599 D25 3.10912 0.00159 0.01340 0.00000 0.01417 3.12329 D26 -0.03060 0.00140 0.01270 0.00000 0.01324 -0.01736 D27 -1.25592 0.00600 0.06446 0.00000 0.06573 -1.19019 D28 0.81990 0.00233 0.03083 0.00000 0.03189 0.85179 D29 2.82651 -0.00075 0.00072 0.00000 -0.00013 2.82639 D30 1.91601 0.00423 0.04651 0.00000 0.04713 1.96314 D31 -2.29136 0.00055 0.01288 0.00000 0.01329 -2.27806 D32 -0.28474 -0.00252 -0.01723 0.00000 -0.01872 -0.30346 D33 -0.01360 -0.00007 -0.00072 0.00000 -0.00049 -0.01409 D34 3.13503 0.00007 0.00153 0.00000 0.00146 3.13649 D35 3.12613 0.00012 -0.00001 0.00000 0.00043 3.12656 D36 -0.00843 0.00027 0.00224 0.00000 0.00239 -0.00604 D37 0.60114 0.01312 0.10875 0.00000 0.11062 0.71177 D38 -1.24480 -0.00263 -0.02173 0.00000 -0.03625 -1.28105 D39 2.74108 0.00817 0.06930 0.00000 0.07656 2.81764 D40 0.89514 -0.00758 -0.06119 0.00000 -0.07032 0.82483 D41 -1.58308 0.01070 0.09368 0.00000 0.09918 -1.48390 D42 2.85416 -0.00505 -0.03680 0.00000 -0.04770 2.80647 D43 -0.84406 0.00757 0.07285 0.00000 0.07204 -0.77201 D44 1.32537 0.00463 0.05683 0.00000 0.05619 1.38155 D45 -2.99831 0.00557 0.05965 0.00000 0.05951 -2.93880 D46 0.13418 -0.01189 -0.11276 0.00000 -0.12052 0.01366 D47 1.66750 0.03778 0.37698 0.00000 0.37101 2.03851 Item Value Threshold Converged? Maximum Force 0.072794 0.000450 NO RMS Force 0.011022 0.000300 NO Maximum Displacement 0.519893 0.001800 NO RMS Displacement 0.105171 0.001200 NO Predicted change in Energy=-1.568567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003327 -0.923244 -0.128743 2 6 0 -1.748302 -1.506346 0.032871 3 6 0 -0.611937 -0.697101 0.225632 4 6 0 -0.757041 0.704269 0.221946 5 6 0 -2.024519 1.282968 0.059556 6 6 0 -3.145365 0.472475 -0.106774 7 1 0 0.779514 -2.329309 0.073251 8 1 0 -3.879151 -1.554822 -0.272728 9 1 0 -1.646129 -2.590070 0.014593 10 6 0 0.693830 -1.304058 0.452309 11 6 0 0.413660 1.561220 0.372433 12 1 0 -2.135134 2.366662 0.062245 13 1 0 -4.128416 0.922106 -0.227861 14 1 0 0.864488 1.502576 1.366323 15 16 0 2.038108 -0.299311 -0.661164 16 8 0 1.557901 1.268571 -0.472492 17 8 0 1.873959 -0.648477 -2.097019 18 1 0 0.987358 -1.343913 1.511504 19 1 0 0.299128 2.604954 0.063128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393275 0.000000 3 C 2.428058 1.408318 0.000000 4 C 2.795994 2.430055 1.408868 0.000000 5 C 2.420928 2.803084 2.437959 1.402769 0.000000 6 C 1.403100 2.426318 2.810100 2.421957 1.393148 7 H 4.040755 2.658712 2.150222 3.403779 4.572891 8 H 1.089353 2.153197 3.414488 3.885327 3.406336 9 H 2.154260 1.088683 2.167353 3.418500 3.891738 10 C 3.761862 2.486133 1.457671 2.488267 3.773112 11 C 4.254355 3.768202 2.484636 1.458614 2.473870 12 H 3.407890 3.892389 3.425415 2.165224 1.089328 13 H 2.163554 3.410323 3.897834 3.408217 2.153883 14 H 4.804146 4.202187 2.884369 2.139217 3.178400 15 S 5.107722 4.034293 2.822655 3.098373 4.419047 16 O 5.072180 4.345864 3.009890 2.481862 3.621741 17 O 5.266643 4.288724 3.402463 3.758948 4.855865 18 H 4.335082 3.113933 2.151646 2.983444 4.252065 19 H 4.836445 4.593003 3.429288 2.180211 2.673386 6 7 8 9 10 6 C 0.000000 7 H 4.825668 0.000000 8 H 2.162386 4.735260 0.000000 9 H 3.411981 2.440323 2.478039 0.000000 10 C 4.267090 1.096434 4.636886 2.705703 0.000000 11 C 3.752555 3.919130 5.343611 4.648009 2.880051 12 H 2.153388 5.526973 4.304862 4.981022 4.650738 13 H 1.087758 5.894925 2.489843 4.307657 5.354670 14 H 4.394320 4.045071 5.876757 4.987997 2.956643 15 S 5.269857 2.498863 6.061447 4.390652 2.014056 16 O 4.784164 3.721353 6.129680 5.039064 2.867106 17 O 5.514638 2.955178 6.103095 4.540893 2.884712 18 H 4.795570 1.755784 5.187569 3.275501 1.099837 19 H 4.054734 4.957603 5.905468 5.547490 3.948116 11 12 13 14 15 11 C 0.000000 12 H 2.690967 0.000000 13 H 4.625935 2.478725 0.000000 14 H 1.092933 3.383045 5.273278 0.000000 15 S 2.677448 5.004665 6.301239 2.955483 0.000000 16 O 1.452180 3.889762 5.702111 1.979096 1.650591 17 O 3.621247 5.461347 6.479891 4.200095 1.486789 18 H 3.172761 5.061489 5.859298 2.852836 2.629783 19 H 1.094608 2.445898 4.745503 1.798107 3.461705 16 17 18 19 16 O 0.000000 17 O 2.532599 0.000000 18 H 3.329690 3.780362 0.000000 19 H 1.912411 4.210836 4.262042 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 -2.866077 -0.932041 -0.291346 2 6 0 -1.662213 -1.463312 0.166558 3 6 0 -0.578215 -0.612193 0.456216 4 6 0 -0.717753 0.774212 0.248082 5 6 0 -1.933730 1.300753 -0.212262 6 6 0 -3.007263 0.452044 -0.473186 7 1 0 0.814893 -2.220530 0.765988 8 1 0 -3.702386 -1.595254 -0.509122 9 1 0 -1.560347 -2.538329 0.305098 10 6 0 0.663707 -1.157874 0.989757 11 6 0 0.407765 1.668077 0.496618 12 1 0 -2.041071 2.373603 -0.367524 13 1 0 -3.951250 0.861825 -0.825586 14 1 0 0.670761 1.744286 1.554695 15 16 0 2.189415 -0.272357 0.017905 16 8 0 1.685743 1.296192 -0.084160 17 8 0 2.287774 -0.802410 -1.367703 18 1 0 0.760202 -1.058191 2.080809 19 1 0 0.353083 2.662048 0.041426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0027835 0.7392130 0.6207176 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 341.5878129535 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.021233 0.011783 -0.004164 Ang= -2.82 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) = -0.592844372304E-01 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9983 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 -0.000517525 0.000987350 -0.000175131 2 6 -0.001358206 0.000997512 -0.000244926 3 6 -0.010457270 0.002077088 0.000655352 4 6 -0.014507321 -0.011934862 -0.006358274 5 6 -0.002832587 -0.000832790 -0.001007136 6 6 -0.000643490 -0.001697633 -0.000009308 7 1 -0.000421605 -0.002125242 -0.000053562 8 1 -0.000250851 0.000189118 -0.000058407 9 1 0.000132908 0.000206594 -0.000070104 10 6 0.032730499 0.011876354 -0.025833539 11 6 0.031887758 0.014231929 -0.001882284 12 1 0.000218728 0.000133038 -0.000252082 13 1 -0.000404911 -0.000244693 -0.000047906 14 1 -0.002879127 0.002958194 0.014231365 15 16 -0.015726122 -0.030345425 -0.008026285 16 8 -0.007118542 -0.004348861 0.001583935 17 8 -0.002226647 0.000612527 0.030509149 18 1 0.003873248 0.006287474 -0.005155232 19 1 -0.009498935 0.010972328 0.002194376 ------------------------------------------------------------------- Cartesian Forces: Max 0.032730499 RMS 0.010587487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039818873 RMS 0.006987164 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.01073 0.01442 0.01557 0.01668 Eigenvalues --- 0.02073 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04438 0.05702 0.06524 0.06696 Eigenvalues --- 0.07154 0.09232 0.10643 0.11092 0.12128 Eigenvalues --- 0.12750 0.14081 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.20042 0.21017 0.22000 0.22409 Eigenvalues --- 0.22918 0.23369 0.24624 0.31594 0.32279 Eigenvalues --- 0.32795 0.33016 0.33056 0.34115 0.34870 Eigenvalues --- 0.34898 0.34994 0.35002 0.37656 0.40391 Eigenvalues --- 0.41517 0.44308 0.45279 0.45847 0.46198 Eigenvalues --- 0.89971 RFO step: Lambda=-2.06195118D-02 EMin= 7.06847883D-03 Quartic linear search produced a step of -0.13611. Iteration 1 RMS(Cart)= 0.05104108 RMS(Int)= 0.00809745 Iteration 2 RMS(Cart)= 0.01007701 RMS(Int)= 0.00078349 Iteration 3 RMS(Cart)= 0.00003101 RMS(Int)= 0.00078315 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00014 0.00037 -0.00002 0.00030 2.63321 R2 2.65147 -0.00207 -0.00063 -0.00294 -0.00366 2.64781 R3 2.05858 0.00010 -0.00002 0.00027 0.00025 2.05883 R4 2.66134 0.00132 -0.00047 0.00299 0.00256 2.66390 R5 2.05731 -0.00019 -0.00005 -0.00040 -0.00045 2.05686 R6 2.66237 0.00152 -0.00001 0.00125 0.00125 2.66363 R7 2.75460 0.01241 0.00451 0.02681 0.03112 2.78572 R8 2.65085 0.00343 -0.00032 0.00670 0.00644 2.65729 R9 2.75638 0.02375 0.00744 0.04840 0.05598 2.81236 R10 2.63267 0.00100 0.00048 0.00132 0.00176 2.63443 R11 2.05853 0.00011 0.00003 0.00023 0.00026 2.05879 R12 2.05557 0.00027 0.00012 0.00051 0.00063 2.05619 R13 2.07196 0.00197 0.00162 0.00277 0.00439 2.07635 R14 3.80601 -0.03982 0.01391 -0.29629 -0.28276 3.52325 R15 2.07839 -0.00416 0.00224 -0.01423 -0.01199 2.06640 R16 2.06534 0.01160 0.00242 0.02629 0.02871 2.09405 R17 2.74422 0.00251 0.04544 -0.05739 -0.01151 2.73272 R18 2.06851 0.01084 0.00243 0.02440 0.02683 2.09534 R19 3.11916 0.01124 0.00488 0.02035 0.02539 3.14455 R20 2.80962 -0.02936 -0.00375 -0.02527 -0.02901 2.78061 A1 2.10097 -0.00012 -0.00026 -0.00060 -0.00091 2.10006 A2 2.09082 0.00037 0.00014 0.00184 0.00199 2.09281 A3 2.09140 -0.00025 0.00012 -0.00124 -0.00110 2.09030 A4 2.09696 0.00162 0.00028 0.00435 0.00470 2.10167 A5 2.09347 -0.00066 -0.00034 -0.00115 -0.00156 2.09190 A6 2.09275 -0.00096 0.00006 -0.00315 -0.00316 2.08958 A7 2.08070 -0.00071 0.00008 -0.00272 -0.00270 2.07801 A8 2.09998 0.00075 -0.00049 0.00473 0.00380 2.10378 A9 2.10231 -0.00002 0.00038 -0.00175 -0.00094 2.10137 A10 2.09868 -0.00182 -0.00032 -0.00224 -0.00276 2.09592 A11 2.09607 -0.00050 -0.00130 -0.00894 -0.00947 2.08660 A12 2.08837 0.00233 0.00158 0.01131 0.01229 2.10066 A13 2.09528 0.00119 0.00031 0.00258 0.00300 2.09827 A14 2.09656 -0.00080 -0.00031 -0.00207 -0.00245 2.09411 A15 2.09135 -0.00039 0.00000 -0.00050 -0.00057 2.09078 A16 2.09340 -0.00010 -0.00008 -0.00096 -0.00107 2.09233 A17 2.09546 -0.00035 -0.00002 -0.00143 -0.00143 2.09403 A18 2.09429 0.00046 0.00010 0.00241 0.00253 2.09682 A19 1.98843 -0.00104 -0.00238 0.00294 0.00043 1.98886 A20 1.87989 0.00468 0.01236 0.01037 0.02206 1.90196 A21 1.98659 0.00103 -0.00603 0.01376 0.00850 1.99509 A22 1.79588 -0.00244 0.00204 -0.00157 0.00113 1.79701 A23 1.85272 0.00202 -0.00217 0.01860 0.01626 1.86898 A24 1.95236 -0.00490 -0.00391 -0.04791 -0.05217 1.90019 A25 1.97509 -0.00024 -0.00093 -0.00829 -0.00854 1.96655 A26 2.04203 -0.01561 0.00190 -0.07299 -0.07006 1.97198 A27 2.03429 -0.00461 -0.00509 -0.02233 -0.02750 2.00678 A28 1.76529 0.00956 0.00290 0.06260 0.06461 1.82990 A29 1.92974 -0.00103 -0.00241 -0.00969 -0.01418 1.91557 A30 1.68121 0.01518 0.00509 0.06902 0.07322 1.75443 A31 1.78902 0.00184 -0.00072 0.01084 0.01061 1.79963 A32 1.92097 -0.01413 -0.06064 0.00720 -0.05234 1.86864 A33 1.87690 0.00530 -0.00240 0.04061 0.04316 1.92006 A34 2.07964 0.00681 -0.00653 0.03860 0.03213 2.11178 D1 0.00483 -0.00001 -0.00003 0.00017 0.00022 0.00505 D2 -3.14153 0.00146 -0.00040 0.01376 0.01345 -3.12808 D3 -3.13652 -0.00069 0.00008 -0.00623 -0.00613 3.14054 D4 0.00032 0.00077 -0.00029 0.00735 0.00709 0.00741 D5 0.01501 -0.00095 -0.00037 -0.00623 -0.00659 0.00842 D6 -3.13558 -0.00030 -0.00010 -0.00315 -0.00330 -3.13888 D7 -3.12683 -0.00026 -0.00048 0.00018 -0.00024 -3.12708 D8 0.00576 0.00039 -0.00021 0.00326 0.00305 0.00880 D9 -0.02519 0.00184 0.00071 0.01315 0.01376 -0.01143 D10 3.09556 0.00315 -0.00015 0.02738 0.02744 3.12301 D11 3.12116 0.00037 0.00108 -0.00043 0.00055 3.12171 D12 -0.04127 0.00168 0.00022 0.01380 0.01424 -0.02703 D13 0.02608 -0.00278 -0.00101 -0.02068 -0.02158 0.00450 D14 -3.10370 -0.00424 0.00150 -0.03380 -0.03185 -3.13554 D15 -3.09464 -0.00410 -0.00013 -0.03501 -0.03530 -3.12994 D16 0.05876 -0.00556 0.00238 -0.04813 -0.04557 0.01319 D17 0.40133 -0.00309 -0.00585 -0.03596 -0.04157 0.35976 D18 2.38149 -0.00373 0.00335 -0.02984 -0.02598 2.35551 D19 -1.72646 -0.00582 0.00320 -0.07446 -0.07105 -1.79751 D20 -2.76136 -0.00178 -0.00673 -0.02157 -0.02772 -2.78908 D21 -0.78121 -0.00241 0.00248 -0.01544 -0.01213 -0.79334 D22 1.39403 -0.00450 0.00232 -0.06006 -0.05720 1.33683 D23 -0.00655 0.00181 0.00062 0.01473 0.01540 0.00885 D24 3.13599 0.00053 0.00075 0.00591 0.00671 -3.14049 D25 3.12329 0.00324 -0.00193 0.02766 0.02560 -3.13430 D26 -0.01736 0.00196 -0.00180 0.01884 0.01691 -0.00045 D27 -1.19019 -0.00431 -0.00895 -0.03214 -0.04156 -1.23175 D28 0.85179 -0.00320 -0.00434 -0.00853 -0.01340 0.83839 D29 2.82639 0.00196 0.00002 0.01236 0.01233 2.83872 D30 1.96314 -0.00573 -0.00642 -0.04509 -0.05175 1.91139 D31 -2.27806 -0.00462 -0.00181 -0.02149 -0.02359 -2.30165 D32 -0.30346 0.00054 0.00255 -0.00060 0.00213 -0.30133 D33 -0.01409 0.00005 0.00007 -0.00125 -0.00125 -0.01534 D34 3.13649 -0.00060 -0.00020 -0.00430 -0.00452 3.13197 D35 3.12656 0.00132 -0.00006 0.00755 0.00742 3.13398 D36 -0.00604 0.00067 -0.00033 0.00450 0.00415 -0.00189 D37 0.71177 0.00115 -0.01506 0.04602 0.03061 0.74238 D38 -1.28105 -0.00006 0.00493 -0.00862 -0.00191 -1.28296 D39 2.81764 0.00086 -0.01042 0.05331 0.04201 2.85965 D40 0.82483 -0.00036 0.00957 -0.00133 0.00949 0.83431 D41 -1.48390 -0.00020 -0.01350 0.05367 0.03970 -1.44421 D42 2.80647 -0.00141 0.00649 -0.00097 0.00718 2.81365 D43 -0.77201 -0.00157 -0.00981 0.02782 0.01704 -0.75497 D44 1.38155 -0.00373 -0.00765 0.02197 0.01143 1.39299 D45 -2.93880 0.00106 -0.00810 0.04239 0.03622 -2.90258 D46 0.01366 0.00490 0.01640 -0.03357 -0.01746 -0.00380 D47 2.03851 -0.00799 -0.05050 -0.00421 -0.05400 1.98451 Item Value Threshold Converged? Maximum Force 0.039819 0.000450 NO RMS Force 0.006987 0.000300 NO Maximum Displacement 0.271545 0.001800 NO RMS Displacement 0.058766 0.001200 NO Predicted change in Energy=-1.267059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993014 -0.923381 -0.139405 2 6 0 -1.732935 -1.495508 0.023464 3 6 0 -0.598179 -0.680738 0.212293 4 6 0 -0.754700 0.720055 0.219979 5 6 0 -2.029361 1.287920 0.046473 6 6 0 -3.145021 0.469416 -0.123264 7 1 0 0.811543 -2.317953 0.045691 8 1 0 -3.864294 -1.560898 -0.285770 9 1 0 -1.621769 -2.577938 -0.002950 10 6 0 0.732654 -1.283725 0.408199 11 6 0 0.437047 1.590804 0.410708 12 1 0 -2.148247 2.370866 0.051671 13 1 0 -4.131960 0.910120 -0.248446 14 1 0 0.839299 1.544442 1.442204 15 16 0 1.971427 -0.374792 -0.647911 16 8 0 1.548366 1.220721 -0.437341 17 8 0 1.730264 -0.779941 -2.041761 18 1 0 1.080744 -1.279223 1.444798 19 1 0 0.296762 2.648902 0.110379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393432 0.000000 3 C 2.432653 1.409673 0.000000 4 C 2.800015 2.429872 1.409532 0.000000 5 C 2.419303 2.799262 2.439548 1.406177 0.000000 6 C 1.401161 2.424138 2.814580 2.427812 1.394079 7 H 4.056321 2.674187 2.166920 3.422423 4.590539 8 H 1.089486 2.154667 3.419101 3.889486 3.404868 9 H 2.153252 1.088445 2.166434 3.417347 3.887600 10 C 3.782898 2.504396 1.474139 2.502554 3.791164 11 C 4.288247 3.792638 2.504190 1.488235 2.511488 12 H 3.406201 3.888718 3.426486 2.166906 1.089465 13 H 2.161206 3.408269 3.902656 3.414884 2.156533 14 H 4.824754 4.227352 2.920693 2.171239 3.200480 15 S 5.020478 3.927982 2.726981 3.063281 4.387833 16 O 5.030912 4.284528 2.940277 2.446804 3.610917 17 O 5.094005 4.095234 3.242260 3.679742 4.771954 18 H 4.385410 3.159708 2.167033 2.977607 4.268288 19 H 4.862738 4.615556 3.449321 2.199554 2.695775 6 7 8 9 10 6 C 0.000000 7 H 4.842765 0.000000 8 H 2.160078 4.748310 0.000000 9 H 3.408980 2.447645 2.478563 0.000000 10 C 4.288626 1.098756 4.657289 2.717966 0.000000 11 C 3.791285 3.943586 5.377716 4.667788 2.889689 12 H 2.153990 5.544855 4.303190 4.977030 4.667198 13 H 1.088089 5.911445 2.485752 4.304402 5.376672 14 H 4.413748 4.107203 5.895151 5.013915 3.013149 15 S 5.212099 2.366915 5.966039 4.263905 1.864426 16 O 4.763505 3.646703 6.087468 4.966716 2.766328 17 O 5.386087 2.750815 5.915444 4.315747 2.692829 18 H 4.834630 1.763216 5.246675 3.329596 1.093492 19 H 4.080517 4.993880 5.932430 5.568974 3.967903 11 12 13 14 15 11 C 0.000000 12 H 2.724179 0.000000 13 H 4.666223 2.481726 0.000000 14 H 1.108125 3.397350 5.289052 0.000000 15 S 2.708979 4.999977 6.249952 3.055120 0.000000 16 O 1.446091 3.902168 5.691947 2.034763 1.664026 17 O 3.647938 5.417831 6.359085 4.281891 1.471436 18 H 3.117811 5.068563 5.901913 2.833970 2.447600 19 H 1.108805 2.461467 4.771341 1.813267 3.538677 16 17 18 19 16 O 0.000000 17 O 2.570973 0.000000 18 H 3.163991 3.581516 0.000000 19 H 1.976414 4.294602 4.222022 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 -2.817828 -0.986975 -0.222935 2 6 0 -1.590199 -1.462008 0.234147 3 6 0 -0.522916 -0.571503 0.468848 4 6 0 -0.711249 0.803287 0.221334 5 6 0 -1.951353 1.271705 -0.247771 6 6 0 -3.002951 0.381490 -0.460178 7 1 0 0.932659 -2.141335 0.804219 8 1 0 -3.636789 -1.682695 -0.402530 9 1 0 -1.450856 -2.528067 0.403895 10 6 0 0.769587 -1.068195 0.974635 11 6 0 0.410562 1.752172 0.457975 12 1 0 -2.094739 2.334538 -0.439501 13 1 0 -3.964702 0.746625 -0.814650 14 1 0 0.634125 1.889363 1.534608 15 16 0 2.147054 -0.275871 -0.000502 16 8 0 1.657306 1.309505 -0.125851 17 8 0 2.153893 -0.907356 -1.329525 18 1 0 0.937727 -0.882767 2.039093 19 1 0 0.298182 2.741249 -0.030438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9891920 0.7661722 0.6341528 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 342.9681206027 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.021646 -0.007595 -0.005125 Ang= 2.69 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) = -0.728967810984E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9979 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 -0.000169428 0.000068744 -0.000383284 2 6 0.002303345 0.001144396 -0.000455411 3 6 -0.009587727 -0.000290747 0.002607420 4 6 -0.005155232 -0.002135860 -0.000739979 5 6 0.002341261 -0.001421234 0.000868037 6 6 0.000398301 -0.000189395 0.000066554 7 1 -0.004624804 -0.006472619 0.002409009 8 1 -0.000030535 -0.000053857 0.000156623 9 1 0.000119528 -0.000067028 0.000257242 10 6 0.011627394 0.007445295 -0.012954395 11 6 0.012358036 0.002204228 -0.003846414 12 1 0.000457950 -0.000124620 -0.000386596 13 1 -0.000111599 0.000064653 -0.000144442 14 1 -0.003020778 0.001175836 0.001956881 15 16 0.003517307 -0.009014682 -0.012524963 16 8 -0.005553197 0.003700904 0.006010930 17 8 -0.000554569 0.002082247 0.012174400 18 1 -0.000941738 0.001501412 0.003691008 19 1 -0.003373517 0.000382325 0.001237379 ------------------------------------------------------------------- Cartesian Forces: Max 0.012954395 RMS 0.004728743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012014909 RMS 0.002234885 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.36D-02 DEPred=-1.27D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1481D+00 Trust test= 1.07D+00 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.01097 0.01441 0.01558 0.01662 Eigenvalues --- 0.02073 0.02088 0.02103 0.02117 0.02118 Eigenvalues --- 0.02130 0.04474 0.05890 0.06626 0.06867 Eigenvalues --- 0.07318 0.09065 0.10608 0.11601 0.11884 Eigenvalues --- 0.12411 0.14560 0.15999 0.15999 0.16000 Eigenvalues --- 0.16008 0.20122 0.20463 0.21999 0.22597 Eigenvalues --- 0.23006 0.23245 0.24630 0.31181 0.32427 Eigenvalues --- 0.32792 0.32885 0.33101 0.34144 0.34872 Eigenvalues --- 0.34898 0.34994 0.35002 0.36734 0.40494 Eigenvalues --- 0.41505 0.44353 0.45404 0.45884 0.46243 Eigenvalues --- 0.87358 RFO step: Lambda=-2.79129186D-03 EMin= 7.38278596D-03 Quartic linear search produced a step of 0.15232. Iteration 1 RMS(Cart)= 0.02852198 RMS(Int)= 0.00098036 Iteration 2 RMS(Cart)= 0.00089772 RMS(Int)= 0.00032137 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00032137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 -0.00017 0.00005 -0.00011 -0.00005 2.63316 R2 2.64781 -0.00020 -0.00056 0.00052 -0.00002 2.64779 R3 2.05883 0.00003 0.00004 0.00009 0.00013 2.05896 R4 2.66390 -0.00255 0.00039 -0.00705 -0.00667 2.65723 R5 2.05686 0.00007 -0.00007 0.00029 0.00022 2.05708 R6 2.66363 -0.00196 0.00019 -0.00709 -0.00690 2.65673 R7 2.78572 0.00421 0.00474 0.00863 0.01334 2.79906 R8 2.65729 -0.00314 0.00098 -0.00884 -0.00787 2.64942 R9 2.81236 0.00423 0.00853 0.00858 0.01715 2.82951 R10 2.63443 0.00004 0.00027 0.00021 0.00049 2.63491 R11 2.05879 -0.00018 0.00004 -0.00060 -0.00056 2.05823 R12 2.05619 0.00014 0.00010 0.00040 0.00049 2.05668 R13 2.07635 0.00497 0.00067 0.01642 0.01709 2.09344 R14 3.52325 -0.00239 -0.04307 0.00222 -0.04089 3.48237 R15 2.06640 0.00321 -0.00183 0.01214 0.01031 2.07671 R16 2.09405 0.00068 0.00437 -0.00101 0.00336 2.09742 R17 2.73272 -0.00295 -0.00175 -0.02426 -0.02598 2.70673 R18 2.09534 0.00046 0.00409 -0.00160 0.00248 2.09782 R19 3.14455 0.00666 0.00387 0.01849 0.02235 3.16690 R20 2.78061 -0.01201 -0.00442 -0.01316 -0.01758 2.76303 A1 2.10006 -0.00072 -0.00014 -0.00217 -0.00231 2.09775 A2 2.09281 0.00032 0.00030 0.00063 0.00093 2.09374 A3 2.09030 0.00040 -0.00017 0.00155 0.00138 2.09168 A4 2.10167 -0.00041 0.00072 -0.00346 -0.00277 2.09890 A5 2.09190 0.00035 -0.00024 0.00270 0.00247 2.09437 A6 2.08958 0.00006 -0.00048 0.00075 0.00027 2.08986 A7 2.07801 0.00132 -0.00041 0.00683 0.00641 2.08442 A8 2.10378 0.00000 0.00058 0.00381 0.00447 2.10825 A9 2.10137 -0.00131 -0.00014 -0.01049 -0.01101 2.09037 A10 2.09592 -0.00024 -0.00042 -0.00169 -0.00208 2.09383 A11 2.08660 0.00052 -0.00144 0.00169 0.00003 2.08664 A12 2.10066 -0.00028 0.00187 0.00002 0.00202 2.10268 A13 2.09827 0.00022 0.00046 -0.00006 0.00035 2.09863 A14 2.09411 -0.00050 -0.00037 -0.00255 -0.00292 2.09119 A15 2.09078 0.00028 -0.00009 0.00267 0.00259 2.09337 A16 2.09233 -0.00016 -0.00016 0.00062 0.00046 2.09278 A17 2.09403 0.00008 -0.00022 -0.00002 -0.00024 2.09379 A18 2.09682 0.00008 0.00038 -0.00060 -0.00022 2.09660 A19 1.98886 -0.00388 0.00007 -0.03063 -0.03173 1.95713 A20 1.90196 0.00327 0.00336 0.01315 0.01636 1.91832 A21 1.99509 -0.00264 0.00129 -0.03441 -0.03359 1.96150 A22 1.79701 0.00360 0.00017 0.06307 0.06344 1.86046 A23 1.86898 0.00041 0.00248 -0.00769 -0.00658 1.86239 A24 1.90019 -0.00004 -0.00795 0.00771 -0.00011 1.90008 A25 1.96655 -0.00161 -0.00130 -0.01258 -0.01406 1.95249 A26 1.97198 -0.00110 -0.01067 0.00625 -0.00462 1.96736 A27 2.00678 -0.00264 -0.00419 -0.02356 -0.02790 1.97889 A28 1.82990 0.00276 0.00984 0.02464 0.03449 1.86440 A29 1.91557 0.00014 -0.00216 -0.00555 -0.00903 1.90653 A30 1.75443 0.00344 0.01115 0.01831 0.02938 1.78381 A31 1.79963 -0.00366 0.00162 -0.02320 -0.02214 1.77748 A32 1.86864 -0.00336 -0.00797 -0.01699 -0.02480 1.84383 A33 1.92006 0.00193 0.00657 0.00528 0.01146 1.93152 A34 2.11178 0.00293 0.00489 0.01664 0.02113 2.13290 D1 0.00505 -0.00005 0.00003 0.00071 0.00079 0.00584 D2 -3.12808 0.00032 0.00205 0.00236 0.00446 -3.12363 D3 3.14054 -0.00017 -0.00093 0.00095 0.00004 3.14058 D4 0.00741 0.00020 0.00108 0.00260 0.00371 0.01112 D5 0.00842 -0.00034 -0.00100 -0.00473 -0.00572 0.00270 D6 -3.13888 -0.00016 -0.00050 -0.00510 -0.00562 3.13868 D7 -3.12708 -0.00022 -0.00004 -0.00497 -0.00498 -3.13205 D8 0.00880 -0.00004 0.00046 -0.00534 -0.00487 0.00393 D9 -0.01143 0.00059 0.00210 0.00319 0.00524 -0.00619 D10 3.12301 0.00109 0.00418 0.02680 0.03109 -3.12909 D11 3.12171 0.00022 0.00008 0.00155 0.00159 3.12331 D12 -0.02703 0.00072 0.00217 0.02516 0.02744 0.00041 D13 0.00450 -0.00077 -0.00329 -0.00318 -0.00644 -0.00193 D14 -3.13554 -0.00128 -0.00485 -0.01192 -0.01669 3.13095 D15 -3.12994 -0.00128 -0.00538 -0.02681 -0.03208 3.12117 D16 0.01319 -0.00178 -0.00694 -0.03555 -0.04233 -0.02913 D17 0.35976 -0.00468 -0.00633 -0.08327 -0.08881 0.27095 D18 2.35551 -0.00037 -0.00396 -0.01446 -0.01845 2.33706 D19 -1.79751 0.00020 -0.01082 -0.01833 -0.02962 -1.82714 D20 -2.78908 -0.00417 -0.00422 -0.05928 -0.06280 -2.85189 D21 -0.79334 0.00015 -0.00185 0.00953 0.00756 -0.78578 D22 1.33683 0.00072 -0.00871 0.00566 -0.00362 1.33321 D23 0.00885 0.00042 0.00235 -0.00074 0.00161 0.01046 D24 -3.14049 0.00031 0.00102 0.00841 0.00942 -3.13107 D25 -3.13430 0.00093 0.00390 0.00808 0.01195 -3.12234 D26 -0.00045 0.00082 0.00258 0.01722 0.01976 0.01931 D27 -1.23175 -0.00205 -0.00633 -0.02099 -0.02701 -1.25876 D28 0.83839 -0.00040 -0.00204 0.00643 0.00436 0.84275 D29 2.83872 0.00149 0.00188 0.01855 0.02015 2.85887 D30 1.91139 -0.00256 -0.00788 -0.02975 -0.03731 1.87408 D31 -2.30165 -0.00091 -0.00359 -0.00233 -0.00594 -2.30759 D32 -0.30133 0.00098 0.00033 0.00979 0.00985 -0.29148 D33 -0.01534 0.00015 -0.00019 0.00471 0.00449 -0.01085 D34 3.13197 -0.00004 -0.00069 0.00508 0.00439 3.13636 D35 3.13398 0.00026 0.00113 -0.00440 -0.00330 3.13068 D36 -0.00189 0.00008 0.00063 -0.00403 -0.00341 -0.00529 D37 0.74238 -0.00029 0.00466 0.03231 0.03645 0.77883 D38 -1.28296 0.00058 -0.00029 0.04390 0.04292 -1.24003 D39 2.85965 -0.00127 0.00640 0.03726 0.04402 2.90367 D40 0.83431 -0.00040 0.00145 0.04885 0.05050 0.88481 D41 -1.44421 0.00087 0.00605 0.06142 0.06767 -1.37653 D42 2.81365 0.00174 0.00109 0.07302 0.07415 2.88779 D43 -0.75497 -0.00007 0.00260 0.04232 0.04486 -0.71011 D44 1.39299 -0.00085 0.00174 0.04719 0.04825 1.44123 D45 -2.90258 0.00147 0.00552 0.05589 0.06216 -2.84041 D46 -0.00380 0.00098 -0.00266 -0.05213 -0.05483 -0.05863 D47 1.98451 -0.00389 -0.00822 -0.08099 -0.08949 1.89502 Item Value Threshold Converged? Maximum Force 0.012015 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.166346 0.001800 NO RMS Displacement 0.028359 0.001200 NO Predicted change in Energy=-1.952417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984401 -0.926569 -0.140053 2 6 0 -1.725087 -1.497989 0.030796 3 6 0 -0.595459 -0.681158 0.215111 4 6 0 -0.746758 0.716554 0.217978 5 6 0 -2.015792 1.283975 0.035694 6 6 0 -3.132359 0.466741 -0.136289 7 1 0 0.779132 -2.338855 0.072810 8 1 0 -3.856300 -1.564032 -0.283443 9 1 0 -1.611283 -2.580396 0.010595 10 6 0 0.750963 -1.275477 0.382086 11 6 0 0.452064 1.588782 0.427695 12 1 0 -2.128702 2.367251 0.028519 13 1 0 -4.117310 0.909179 -0.272766 14 1 0 0.810179 1.553836 1.477658 15 16 0 1.965790 -0.385954 -0.680371 16 8 0 1.559441 1.215638 -0.400605 17 8 0 1.642238 -0.768078 -2.054099 18 1 0 1.097665 -1.240293 1.424319 19 1 0 0.284606 2.645995 0.133374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393407 0.000000 3 C 2.427635 1.406145 0.000000 4 C 2.799122 2.428243 1.405879 0.000000 5 C 2.419834 2.797117 2.431313 1.402014 0.000000 6 C 1.401149 2.422498 2.806602 2.424666 1.394336 7 H 4.025424 2.641956 2.158173 3.418324 4.575793 8 H 1.089554 2.155267 3.414836 3.888669 3.405945 9 H 2.154829 1.088560 2.163523 3.414716 3.885566 10 C 3.787784 2.510725 1.481199 2.497656 3.784933 11 C 4.296349 3.798114 2.509008 1.497310 2.517317 12 H 3.407328 3.886257 3.417374 2.161126 1.089168 13 H 2.161265 3.407248 3.894949 3.411532 2.156849 14 H 4.813339 4.223105 2.926609 2.170689 3.184054 15 S 5.008852 3.919815 2.729291 3.062755 4.376575 16 O 5.030252 4.282289 2.936075 2.439320 3.602404 17 O 5.009438 4.027211 3.188127 3.615766 4.686079 18 H 4.382801 3.158519 2.154411 2.947271 4.241913 19 H 4.850194 4.606733 3.442548 2.189432 2.675158 6 7 8 9 10 6 C 0.000000 7 H 4.818179 0.000000 8 H 2.160968 4.713226 0.000000 9 H 3.408854 2.403393 2.481844 0.000000 10 C 4.287683 1.107799 4.664019 2.724157 0.000000 11 C 3.798044 3.957177 5.385903 4.670483 2.880173 12 H 2.155557 5.532169 4.305450 4.974661 4.656925 13 H 1.088350 5.885940 2.486969 4.305530 5.376024 14 H 4.396613 4.138551 5.882058 5.010751 3.034599 15 S 5.197522 2.406089 5.953331 4.253053 1.842789 16 O 4.758539 3.669799 6.088558 4.963109 2.733477 17 O 5.291460 2.781373 5.831181 4.258269 2.643259 18 H 4.821054 1.770559 5.250050 3.336599 1.098949 19 H 4.061714 5.009686 5.919896 5.560991 3.956929 11 12 13 14 15 11 C 0.000000 12 H 2.725016 0.000000 13 H 4.672438 2.484211 0.000000 14 H 1.109905 3.376192 5.268749 0.000000 15 S 2.723739 4.984729 6.232785 3.123349 0.000000 16 O 1.432341 3.887513 5.686454 2.050278 1.675853 17 O 3.623616 5.327999 6.257693 4.307773 1.462133 18 H 3.068179 5.037070 5.890355 2.809386 2.431719 19 H 1.110120 2.431615 4.749562 1.810010 3.561077 16 17 18 19 16 O 0.000000 17 O 2.583800 0.000000 18 H 3.094379 3.552314 0.000000 19 H 1.989034 4.275990 4.175025 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 -2.810667 -0.982015 -0.203309 2 6 0 -1.586204 -1.452682 0.266526 3 6 0 -0.520764 -0.561228 0.484217 4 6 0 -0.699507 0.807327 0.216624 5 6 0 -1.931549 1.271632 -0.265181 6 6 0 -2.986177 0.382527 -0.468715 7 1 0 0.892481 -2.148504 0.859723 8 1 0 -3.632689 -1.677156 -0.371197 9 1 0 -1.448084 -2.515734 0.455749 10 6 0 0.790682 -1.050757 0.968387 11 6 0 0.428718 1.761064 0.460409 12 1 0 -2.064217 2.330928 -0.480996 13 1 0 -3.943297 0.745750 -0.838168 14 1 0 0.606329 1.923047 1.543971 15 16 0 2.147668 -0.295550 -0.023642 16 8 0 1.666855 1.308059 -0.099415 17 8 0 2.067113 -0.921343 -1.342629 18 1 0 0.956878 -0.821636 2.030259 19 1 0 0.290986 2.743164 -0.038466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9806225 0.7745176 0.6405619 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 343.5405332719 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003368 -0.002745 0.002370 Ang= 0.57 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) = -0.751116470694E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9978 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 -0.001008709 0.000658432 -0.000146148 2 6 0.001379919 -0.000602206 -0.000489942 3 6 -0.002641656 -0.001351750 -0.000195493 4 6 -0.000934835 0.000972465 0.001528065 5 6 0.000230141 0.000577021 0.000288884 6 6 -0.000556463 -0.000647966 0.000010490 7 1 -0.000927238 -0.000690583 0.001665230 8 1 0.000076182 0.000063655 0.000099208 9 1 -0.000200156 -0.000075137 0.000187563 10 6 0.003384182 0.000587417 -0.002616321 11 6 0.001011820 0.000529234 -0.001573818 12 1 -0.000172556 0.000164742 -0.000197370 13 1 0.000023654 0.000021000 -0.000106974 14 1 -0.001002065 0.000112149 -0.000318266 15 16 -0.000197074 -0.003667573 -0.006758570 16 8 0.001537326 0.001848648 0.003456123 17 8 0.000842656 0.001128971 0.002541384 18 1 -0.000161617 0.000383566 0.002335650 19 1 -0.000683511 -0.000012084 0.000290306 ------------------------------------------------------------------- Cartesian Forces: Max 0.006758570 RMS 0.001553457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869246 RMS 0.000765152 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.21D-03 DEPred=-1.95D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.4270D+00 8.1715D-01 Trust test= 1.13D+00 RLast= 2.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00639 0.01090 0.01439 0.01555 0.01665 Eigenvalues --- 0.02070 0.02087 0.02103 0.02117 0.02118 Eigenvalues --- 0.02130 0.04539 0.05696 0.06623 0.06929 Eigenvalues --- 0.07406 0.08971 0.10911 0.11484 0.11881 Eigenvalues --- 0.12325 0.15964 0.15999 0.16000 0.16007 Eigenvalues --- 0.16363 0.20081 0.20197 0.22001 0.22595 Eigenvalues --- 0.22808 0.24029 0.24642 0.30869 0.32204 Eigenvalues --- 0.32768 0.32810 0.33416 0.34343 0.34875 Eigenvalues --- 0.34900 0.34994 0.35003 0.36034 0.40576 Eigenvalues --- 0.41506 0.44342 0.45432 0.45892 0.46489 Eigenvalues --- 0.86176 RFO step: Lambda=-8.30797079D-04 EMin= 6.38764265D-03 Quartic linear search produced a step of 0.35502. Iteration 1 RMS(Cart)= 0.03156302 RMS(Int)= 0.00118864 Iteration 2 RMS(Cart)= 0.00116404 RMS(Int)= 0.00042924 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00042924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00116 -0.00002 0.00308 0.00312 2.63628 R2 2.64779 -0.00007 -0.00001 -0.00016 -0.00006 2.64773 R3 2.05896 -0.00011 0.00005 -0.00042 -0.00038 2.05858 R4 2.65723 -0.00009 -0.00237 0.00091 -0.00151 2.65572 R5 2.05708 0.00005 0.00008 0.00013 0.00021 2.05729 R6 2.65673 0.00122 -0.00245 0.00494 0.00263 2.65936 R7 2.79906 0.00248 0.00474 0.00438 0.00924 2.80830 R8 2.64942 0.00047 -0.00279 0.00325 0.00040 2.64982 R9 2.82951 0.00067 0.00609 0.00452 0.01074 2.84025 R10 2.63491 0.00072 0.00017 0.00218 0.00240 2.63731 R11 2.05823 0.00018 -0.00020 0.00079 0.00059 2.05882 R12 2.05668 0.00000 0.00017 -0.00008 0.00010 2.05678 R13 2.09344 0.00017 0.00607 -0.00256 0.00351 2.09695 R14 3.48237 0.00138 -0.01452 0.00068 -0.01387 3.46849 R15 2.07671 0.00218 0.00366 0.00594 0.00960 2.08631 R16 2.09742 -0.00063 0.00119 -0.00218 -0.00099 2.09643 R17 2.70673 0.00081 -0.00922 0.01045 0.00108 2.70781 R18 2.09782 0.00001 0.00088 0.00042 0.00131 2.09913 R19 3.16690 0.00278 0.00793 0.00602 0.01369 3.18059 R20 2.76303 -0.00287 -0.00624 -0.00172 -0.00796 2.75507 A1 2.09775 0.00022 -0.00082 0.00134 0.00057 2.09832 A2 2.09374 -0.00011 0.00033 -0.00057 -0.00026 2.09348 A3 2.09168 -0.00011 0.00049 -0.00078 -0.00031 2.09136 A4 2.09890 -0.00023 -0.00098 -0.00179 -0.00289 2.09600 A5 2.09437 -0.00007 0.00088 -0.00070 0.00023 2.09460 A6 2.08986 0.00030 0.00010 0.00255 0.00270 2.09256 A7 2.08442 0.00005 0.00228 0.00129 0.00361 2.08803 A8 2.10825 0.00022 0.00159 0.00443 0.00649 2.11474 A9 2.09037 -0.00027 -0.00391 -0.00568 -0.01023 2.08014 A10 2.09383 0.00007 -0.00074 -0.00089 -0.00156 2.09227 A11 2.08664 -0.00068 0.00001 -0.00106 -0.00163 2.08500 A12 2.10268 0.00060 0.00072 0.00195 0.00315 2.10584 A13 2.09863 -0.00025 0.00013 -0.00105 -0.00105 2.09758 A14 2.09119 0.00031 -0.00104 0.00254 0.00156 2.09275 A15 2.09337 -0.00006 0.00092 -0.00149 -0.00052 2.09286 A16 2.09278 0.00014 0.00016 0.00106 0.00127 2.09405 A17 2.09379 -0.00005 -0.00008 -0.00043 -0.00054 2.09326 A18 2.09660 -0.00009 -0.00008 -0.00064 -0.00073 2.09587 A19 1.95713 -0.00114 -0.01127 0.00213 -0.00928 1.94785 A20 1.91832 0.00098 0.00581 -0.00907 -0.00409 1.91423 A21 1.96150 -0.00075 -0.01192 -0.00361 -0.01572 1.94578 A22 1.86046 0.00085 0.02252 0.00975 0.03261 1.89307 A23 1.86239 -0.00019 -0.00234 -0.00323 -0.00644 1.85596 A24 1.90008 0.00033 -0.00004 0.00508 0.00516 1.90523 A25 1.95249 -0.00124 -0.00499 -0.01047 -0.01556 1.93692 A26 1.96736 0.00105 -0.00164 0.01342 0.01068 1.97804 A27 1.97889 -0.00035 -0.00990 -0.00110 -0.01089 1.96800 A28 1.86440 0.00015 0.01225 -0.00198 0.01056 1.87495 A29 1.90653 0.00015 -0.00321 -0.00287 -0.00678 1.89976 A30 1.78381 0.00041 0.01043 0.00406 0.01498 1.79879 A31 1.77748 -0.00154 -0.00786 -0.01224 -0.02221 1.75528 A32 1.84383 0.00158 -0.00881 0.02564 0.01722 1.86105 A33 1.93152 0.00045 0.00407 0.00391 0.00820 1.93972 A34 2.13290 0.00068 0.00750 0.00542 0.01045 2.14335 D1 0.00584 0.00004 0.00028 0.00292 0.00324 0.00908 D2 -3.12363 0.00000 0.00158 -0.00230 -0.00066 -3.12428 D3 3.14058 0.00001 0.00001 0.00205 0.00207 -3.14053 D4 0.01112 -0.00003 0.00132 -0.00317 -0.00183 0.00929 D5 0.00270 -0.00012 -0.00203 -0.00430 -0.00634 -0.00364 D6 3.13868 -0.00010 -0.00200 -0.00448 -0.00651 3.13218 D7 -3.13205 -0.00010 -0.00177 -0.00343 -0.00517 -3.13722 D8 0.00393 -0.00007 -0.00173 -0.00361 -0.00534 -0.00141 D9 -0.00619 0.00014 0.00186 0.00255 0.00438 -0.00181 D10 -3.12909 0.00014 0.01104 0.00001 0.01118 -3.11791 D11 3.12331 0.00018 0.00057 0.00773 0.00826 3.13157 D12 0.00041 0.00017 0.00974 0.00519 0.01506 0.01546 D13 -0.00193 -0.00023 -0.00228 -0.00662 -0.00893 -0.01086 D14 3.13095 -0.00031 -0.00592 -0.00715 -0.01301 3.11795 D15 3.12117 -0.00022 -0.01139 -0.00401 -0.01541 3.10575 D16 -0.02913 -0.00030 -0.01503 -0.00453 -0.01949 -0.04863 D17 0.27095 -0.00136 -0.03153 -0.03021 -0.06131 0.20964 D18 2.33706 -0.00037 -0.00655 -0.02264 -0.02910 2.30795 D19 -1.82714 0.00024 -0.01052 -0.02499 -0.03584 -1.86298 D20 -2.85189 -0.00137 -0.02230 -0.03283 -0.05469 -2.90658 D21 -0.78578 -0.00038 0.00268 -0.02526 -0.02248 -0.80827 D22 1.33321 0.00023 -0.00128 -0.02761 -0.02922 1.30399 D23 0.01046 0.00015 0.00057 0.00528 0.00588 0.01635 D24 -3.13107 0.00014 0.00334 0.00515 0.00850 -3.12257 D25 -3.12234 0.00023 0.00424 0.00583 0.01004 -3.11230 D26 0.01931 0.00023 0.00702 0.00569 0.01266 0.03197 D27 -1.25876 -0.00050 -0.00959 -0.01986 -0.02915 -1.28790 D28 0.84275 -0.00045 0.00155 -0.02044 -0.01920 0.82355 D29 2.85887 0.00055 0.00715 -0.00686 -0.00013 2.85874 D30 1.87408 -0.00058 -0.01325 -0.02041 -0.03328 1.84080 D31 -2.30759 -0.00054 -0.00211 -0.02098 -0.02334 -2.33093 D32 -0.29148 0.00047 0.00350 -0.00740 -0.00426 -0.29574 D33 -0.01085 0.00003 0.00159 0.00019 0.00174 -0.00911 D34 3.13636 0.00001 0.00156 0.00037 0.00191 3.13827 D35 3.13068 0.00004 -0.00117 0.00032 -0.00088 3.12980 D36 -0.00529 0.00002 -0.00121 0.00050 -0.00071 -0.00601 D37 0.77883 0.00077 0.01294 0.07053 0.08269 0.86151 D38 -1.24003 0.00033 0.01524 0.06184 0.07672 -1.16331 D39 2.90367 0.00047 0.01563 0.07384 0.08918 2.99285 D40 0.88481 0.00004 0.01793 0.06515 0.08322 0.96803 D41 -1.37653 0.00084 0.02403 0.07757 0.10149 -1.27504 D42 2.88779 0.00041 0.02632 0.06888 0.09553 2.98332 D43 -0.71011 0.00099 0.01592 0.08413 0.10041 -0.60970 D44 1.44123 0.00020 0.01713 0.07812 0.09511 1.53634 D45 -2.84041 0.00061 0.02207 0.07594 0.09828 -2.74213 D46 -0.05863 -0.00145 -0.01947 -0.10128 -0.12040 -0.17903 D47 1.89502 -0.00025 -0.03177 -0.07674 -0.10882 1.78620 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.167547 0.001800 NO RMS Displacement 0.031543 0.001200 NO Predicted change in Energy=-6.264880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980530 -0.929655 -0.142226 2 6 0 -1.721662 -1.504503 0.033801 3 6 0 -0.593004 -0.687161 0.215693 4 6 0 -0.740254 0.712387 0.216936 5 6 0 -2.007128 1.281659 0.024067 6 6 0 -3.124725 0.464003 -0.149522 7 1 0 0.774479 -2.352955 0.119758 8 1 0 -3.853962 -1.565471 -0.282032 9 1 0 -1.611222 -2.587501 0.022751 10 6 0 0.763258 -1.273229 0.375496 11 6 0 0.464527 1.582266 0.442342 12 1 0 -2.118861 2.365264 0.007196 13 1 0 -4.107791 0.907556 -0.296008 14 1 0 0.778756 1.557662 1.506007 15 16 0 1.946295 -0.402785 -0.725238 16 8 0 1.596590 1.199902 -0.348520 17 8 0 1.553575 -0.719061 -2.093185 18 1 0 1.116112 -1.197507 1.418877 19 1 0 0.294169 2.638280 0.142816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395057 0.000000 3 C 2.426353 1.405347 0.000000 4 C 2.800738 2.431316 1.407273 0.000000 5 C 2.421791 2.800764 2.431608 1.402226 0.000000 6 C 1.401117 2.424296 2.805026 2.425219 1.395606 7 H 4.024241 2.637798 2.157332 3.420553 4.577872 8 H 1.089354 2.156425 3.413650 3.890087 3.407439 9 H 2.156543 1.088671 2.164553 3.418414 3.889363 10 C 3.795000 2.518942 1.486089 2.495669 3.784970 11 C 4.303473 3.804533 2.513969 1.502996 2.524757 12 H 3.409001 3.890189 3.418919 2.162533 1.089481 13 H 2.160951 3.408873 3.893416 3.411965 2.157588 14 H 4.799547 4.218570 2.930165 2.164160 3.167566 15 S 4.989097 3.904334 2.722914 3.057588 4.362151 16 O 5.052484 4.297764 2.945109 2.453213 3.623851 17 O 4.940516 3.983486 3.152735 3.556312 4.600461 18 H 4.392181 3.172639 2.151553 2.922063 4.224498 19 H 4.851294 4.608482 3.442520 2.187370 2.674040 6 7 8 9 10 6 C 0.000000 7 H 4.817838 0.000000 8 H 2.160582 4.712115 0.000000 9 H 3.410579 2.399165 2.483408 0.000000 10 C 4.290692 1.109656 4.672951 2.736768 0.000000 11 C 3.805725 3.960568 5.392802 4.676725 2.871857 12 H 2.156644 5.535854 4.306380 4.978737 4.656274 13 H 1.088400 5.885606 2.486059 4.306958 5.379021 14 H 4.378816 4.149052 5.866270 5.009434 3.048318 15 S 5.176679 2.427001 5.932221 4.241273 1.835447 16 O 4.782465 3.676676 6.112302 4.977181 2.708325 17 O 5.202304 2.858971 5.765253 4.240778 2.650677 18 H 4.817176 1.771858 5.265939 3.364461 1.104030 19 H 4.062238 5.014344 5.921065 5.563607 3.946402 11 12 13 14 15 11 C 0.000000 12 H 2.734288 0.000000 13 H 4.680436 2.484489 0.000000 14 H 1.109382 3.360780 5.248642 0.000000 15 S 2.738486 4.972328 6.209121 3.191387 0.000000 16 O 1.432910 3.910138 5.712109 2.058182 1.683097 17 O 3.593192 5.235594 6.158473 4.328741 1.457922 18 H 3.017503 5.015100 5.887383 2.777113 2.432697 19 H 1.110811 2.432210 4.750287 1.805782 3.568068 16 17 18 19 16 O 0.000000 17 O 2.593864 0.000000 18 H 3.016973 3.571395 0.000000 19 H 2.001659 4.225818 4.125189 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 -2.808620 -0.969171 -0.188200 2 6 0 -1.588526 -1.443094 0.294452 3 6 0 -0.519131 -0.554770 0.500057 4 6 0 -0.685961 0.813067 0.214385 5 6 0 -1.911032 1.278064 -0.284832 6 6 0 -2.970915 0.391463 -0.480540 7 1 0 0.870444 -2.144726 0.941875 8 1 0 -3.636301 -1.659685 -0.345765 9 1 0 -1.461191 -2.503560 0.505170 10 6 0 0.799859 -1.038153 0.984892 11 6 0 0.450353 1.764473 0.464612 12 1 0 -2.034962 2.333964 -0.522921 13 1 0 -3.922104 0.754648 -0.865186 14 1 0 0.581812 1.949272 1.550566 15 16 0 2.137462 -0.329538 -0.053159 16 8 0 1.704897 1.297008 -0.046102 17 8 0 1.984974 -0.908352 -1.382542 18 1 0 0.971256 -0.756742 2.038606 19 1 0 0.316534 2.738902 -0.051607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9637094 0.7791288 0.6468108 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 343.6696475657 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000858 -0.002482 0.003895 Ang= 0.54 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) = -0.759307566604E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9978 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 -0.000095248 0.000785259 -0.000082236 2 6 0.000942831 0.000296627 -0.000108935 3 6 -0.000082473 -0.000515291 -0.000733330 4 6 0.000747148 0.001302058 0.000899973 5 6 0.000863778 -0.000055297 0.000310944 6 6 0.000111934 -0.000765456 0.000135364 7 1 0.000581332 0.001247215 0.000838562 8 1 0.000101632 -0.000001034 0.000045526 9 1 -0.000145692 0.000192761 -0.000008653 10 6 -0.001677300 -0.001809134 0.000677889 11 6 -0.003173123 -0.000876739 -0.002380717 12 1 -0.000088417 -0.000101201 -0.000037941 13 1 0.000078847 0.000038114 -0.000035756 14 1 0.000864275 -0.000419511 -0.000801994 15 16 -0.000165041 0.000728667 -0.002467895 16 8 0.000563393 0.000263867 0.003936652 17 8 -0.000250423 0.000114927 0.000125087 18 1 0.000253357 0.000272356 0.000149842 19 1 0.000569190 -0.000698189 -0.000462381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936652 RMS 0.001009440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391984 RMS 0.000501434 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -8.19D-04 DEPred=-6.26D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.4270D+00 1.0453D+00 Trust test= 1.31D+00 RLast= 3.48D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00305 0.01069 0.01442 0.01545 0.01665 Eigenvalues --- 0.02073 0.02089 0.02104 0.02117 0.02118 Eigenvalues --- 0.02130 0.04627 0.05752 0.06703 0.07349 Eigenvalues --- 0.07561 0.10057 0.10897 0.11792 0.11993 Eigenvalues --- 0.12441 0.15970 0.15999 0.16000 0.16007 Eigenvalues --- 0.16343 0.20012 0.21085 0.22001 0.22426 Eigenvalues --- 0.22752 0.24044 0.24660 0.31797 0.32343 Eigenvalues --- 0.32801 0.33182 0.33827 0.34857 0.34895 Eigenvalues --- 0.34959 0.34996 0.35078 0.37807 0.40669 Eigenvalues --- 0.41517 0.44278 0.45671 0.45952 0.46958 Eigenvalues --- 0.86786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.03268537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67633 -0.67633 Iteration 1 RMS(Cart)= 0.04880472 RMS(Int)= 0.00277779 Iteration 2 RMS(Cart)= 0.00269749 RMS(Int)= 0.00114666 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00114665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63628 -0.00001 0.00211 -0.00079 0.00146 2.63774 R2 2.64773 -0.00073 -0.00004 -0.00244 -0.00218 2.64554 R3 2.05858 -0.00009 -0.00026 -0.00029 -0.00054 2.05804 R4 2.65572 -0.00097 -0.00102 -0.00433 -0.00550 2.65022 R5 2.05729 -0.00021 0.00014 -0.00094 -0.00080 2.05649 R6 2.65936 -0.00001 0.00178 -0.00133 0.00084 2.66020 R7 2.80830 -0.00039 0.00625 -0.00389 0.00261 2.81092 R8 2.64982 -0.00095 0.00027 -0.00436 -0.00423 2.64560 R9 2.84025 -0.00239 0.00727 -0.00607 0.00163 2.84188 R10 2.63731 -0.00014 0.00162 -0.00063 0.00115 2.63847 R11 2.05882 -0.00009 0.00040 -0.00061 -0.00021 2.05861 R12 2.05678 -0.00005 0.00006 -0.00016 -0.00009 2.05669 R13 2.09695 -0.00140 0.00237 -0.00453 -0.00216 2.09478 R14 3.46849 0.00096 -0.00938 -0.00507 -0.01449 3.45400 R15 2.08631 0.00024 0.00649 0.00058 0.00707 2.09339 R16 2.09643 -0.00051 -0.00067 -0.00100 -0.00167 2.09476 R17 2.70781 -0.00180 0.00073 -0.01534 -0.01504 2.69276 R18 2.09913 -0.00063 0.00088 -0.00219 -0.00131 2.09782 R19 3.18059 -0.00038 0.00926 -0.00023 0.00825 3.18885 R20 2.75507 -0.00007 -0.00538 -0.00173 -0.00711 2.74796 A1 2.09832 0.00008 0.00038 -0.00014 0.00037 2.09868 A2 2.09348 -0.00011 -0.00018 -0.00056 -0.00080 2.09268 A3 2.09136 0.00002 -0.00021 0.00071 0.00043 2.09180 A4 2.09600 -0.00007 -0.00195 -0.00114 -0.00343 2.09258 A5 2.09460 -0.00009 0.00015 -0.00025 0.00007 2.09466 A6 2.09256 0.00017 0.00183 0.00138 0.00337 2.09592 A7 2.08803 -0.00010 0.00244 0.00169 0.00435 2.09239 A8 2.11474 0.00007 0.00439 0.00312 0.00888 2.12362 A9 2.08014 0.00003 -0.00692 -0.00494 -0.01352 2.06662 A10 2.09227 0.00026 -0.00105 -0.00037 -0.00129 2.09098 A11 2.08500 -0.00023 -0.00110 0.00235 -0.00015 2.08485 A12 2.10584 -0.00004 0.00213 -0.00205 0.00133 2.10717 A13 2.09758 -0.00018 -0.00071 -0.00040 -0.00142 2.09616 A14 2.09275 0.00020 0.00106 0.00057 0.00177 2.09452 A15 2.09286 -0.00002 -0.00035 -0.00017 -0.00036 2.09249 A16 2.09405 0.00001 0.00086 0.00038 0.00137 2.09541 A17 2.09326 0.00006 -0.00036 0.00037 -0.00006 2.09320 A18 2.09587 -0.00007 -0.00049 -0.00076 -0.00132 2.09454 A19 1.94785 0.00043 -0.00628 0.01023 0.00515 1.95299 A20 1.91423 -0.00039 -0.00276 -0.01440 -0.01950 1.89474 A21 1.94578 0.00029 -0.01063 0.00088 -0.00985 1.93593 A22 1.89307 0.00001 0.02205 0.00811 0.03110 1.92417 A23 1.85596 -0.00021 -0.00435 -0.00062 -0.00550 1.85046 A24 1.90523 -0.00013 0.00349 -0.00369 -0.00012 1.90512 A25 1.93692 0.00007 -0.01053 0.00070 -0.00928 1.92764 A26 1.97804 0.00107 0.00722 0.01203 0.01598 1.99402 A27 1.96800 0.00043 -0.00736 0.00176 -0.00495 1.96305 A28 1.87495 -0.00119 0.00714 -0.01560 -0.00781 1.86714 A29 1.89976 0.00034 -0.00458 0.00436 -0.00067 1.89908 A30 1.79879 -0.00085 0.01013 -0.00442 0.00721 1.80600 A31 1.75528 -0.00056 -0.01502 -0.01375 -0.03465 1.72062 A32 1.86105 0.00046 0.01165 0.00011 0.01272 1.87378 A33 1.93972 0.00026 0.00555 0.00107 0.00758 1.94731 A34 2.14335 0.00010 0.00707 0.00491 0.00479 2.14814 D1 0.00908 -0.00002 0.00219 -0.00078 0.00151 0.01059 D2 -3.12428 -0.00010 -0.00044 0.00057 0.00028 -3.12400 D3 -3.14053 0.00004 0.00140 0.00047 0.00188 -3.13865 D4 0.00929 -0.00004 -0.00124 0.00183 0.00065 0.00994 D5 -0.00364 0.00006 -0.00429 0.00157 -0.00275 -0.00639 D6 3.13218 0.00000 -0.00440 -0.00062 -0.00510 3.12708 D7 -3.13722 0.00000 -0.00350 0.00033 -0.00311 -3.14033 D8 -0.00141 -0.00006 -0.00361 -0.00186 -0.00546 -0.00687 D9 -0.00181 -0.00007 0.00296 -0.00104 0.00189 0.00009 D10 -3.11791 -0.00020 0.00756 0.00512 0.01302 -3.10490 D11 3.13157 0.00000 0.00559 -0.00240 0.00311 3.13468 D12 0.01546 -0.00013 0.01018 0.00376 0.01423 0.02969 D13 -0.01086 0.00013 -0.00604 0.00205 -0.00409 -0.01495 D14 3.11795 0.00016 -0.00880 -0.00334 -0.01193 3.10602 D15 3.10575 0.00025 -0.01042 -0.00387 -0.01453 3.09123 D16 -0.04863 0.00028 -0.01318 -0.00926 -0.02237 -0.07100 D17 0.20964 0.00003 -0.04146 -0.02842 -0.06967 0.13997 D18 2.30795 0.00006 -0.01968 -0.02125 -0.04047 2.26749 D19 -1.86298 -0.00018 -0.02424 -0.03503 -0.05958 -1.92256 D20 -2.90658 -0.00010 -0.03699 -0.02238 -0.05896 -2.96554 D21 -0.80827 -0.00007 -0.01521 -0.01521 -0.02976 -0.83802 D22 1.30399 -0.00030 -0.01976 -0.02900 -0.04887 1.25512 D23 0.01635 -0.00009 0.00398 -0.00128 0.00285 0.01920 D24 -3.12257 -0.00001 0.00575 -0.00060 0.00525 -3.11731 D25 -3.11230 -0.00012 0.00679 0.00414 0.01080 -3.10150 D26 0.03197 -0.00004 0.00856 0.00482 0.01321 0.04518 D27 -1.28790 0.00057 -0.01971 -0.01141 -0.03097 -1.31888 D28 0.82355 -0.00016 -0.01299 -0.02266 -0.03674 0.78681 D29 2.85874 -0.00023 -0.00008 -0.01888 -0.01983 2.83891 D30 1.84080 0.00060 -0.02251 -0.01683 -0.03891 1.80189 D31 -2.33093 -0.00013 -0.01579 -0.02807 -0.04468 -2.37561 D32 -0.29574 -0.00020 -0.00288 -0.02429 -0.02777 -0.32351 D33 -0.00911 -0.00001 0.00118 -0.00055 0.00053 -0.00858 D34 3.13827 0.00005 0.00129 0.00165 0.00288 3.14114 D35 3.12980 -0.00008 -0.00059 -0.00122 -0.00187 3.12793 D36 -0.00601 -0.00002 -0.00048 0.00097 0.00048 -0.00553 D37 0.86151 0.00033 0.05592 0.06617 0.12034 0.98185 D38 -1.16331 0.00011 0.05189 0.07077 0.12236 -1.04096 D39 2.99285 0.00062 0.06032 0.07496 0.13402 3.12687 D40 0.96803 0.00040 0.05628 0.07957 0.13604 1.10406 D41 -1.27504 0.00030 0.06864 0.07666 0.14465 -1.13039 D42 2.98332 0.00009 0.06461 0.08126 0.14667 3.12999 D43 -0.60970 0.00076 0.06791 0.09344 0.16186 -0.44784 D44 1.53634 0.00070 0.06432 0.09099 0.15482 1.69116 D45 -2.74213 0.00021 0.06647 0.08762 0.15416 -2.58797 D46 -0.17903 -0.00115 -0.08143 -0.10656 -0.18701 -0.36604 D47 1.78620 -0.00082 -0.07360 -0.11288 -0.18715 1.59905 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.308662 0.001800 NO RMS Displacement 0.049077 0.001200 NO Predicted change in Energy=-4.593563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971249 -0.933450 -0.150694 2 6 0 -1.715340 -1.513274 0.035973 3 6 0 -0.589236 -0.697779 0.219491 4 6 0 -0.729331 0.702944 0.214932 5 6 0 -1.990209 1.275490 0.009147 6 6 0 -3.109269 0.459583 -0.168101 7 1 0 0.786606 -2.364294 0.186499 8 1 0 -3.846215 -1.566666 -0.290470 9 1 0 -1.609845 -2.596389 0.032474 10 6 0 0.773948 -1.272133 0.375770 11 6 0 0.476798 1.567530 0.458513 12 1 0 -2.098696 2.359112 -0.017628 13 1 0 -4.088831 0.906285 -0.327551 14 1 0 0.745879 1.562729 1.533845 15 16 0 1.901772 -0.416680 -0.780510 16 8 0 1.638749 1.167781 -0.262979 17 8 0 1.390238 -0.631997 -2.124590 18 1 0 1.143840 -1.136924 1.411174 19 1 0 0.319017 2.617282 0.133716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395832 0.000000 3 C 2.422099 1.402434 0.000000 4 C 2.799583 2.432254 1.407719 0.000000 5 C 2.422273 2.802406 2.429149 1.399990 0.000000 6 C 1.399962 2.424221 2.800051 2.422818 1.396216 7 H 4.035156 2.647003 2.161319 3.421523 4.581505 8 H 1.089066 2.156396 3.409243 3.888640 3.407694 9 H 2.156928 1.088247 2.163640 3.419677 3.890588 10 C 3.797153 2.523919 1.487473 2.487296 3.776951 11 C 4.302913 3.804650 2.514992 1.503858 2.524547 12 H 3.408815 3.891684 3.417496 2.161513 1.089368 13 H 2.159836 3.408794 3.888373 3.409087 2.157288 14 H 4.783892 4.214619 2.935976 2.157547 3.145375 15 S 4.940653 3.866867 2.698914 3.027732 4.316771 16 O 5.067530 4.304339 2.945676 2.460137 3.640740 17 O 4.796844 3.884494 3.068772 3.427536 4.429308 18 H 4.406222 3.194953 2.148606 2.885286 4.196151 19 H 4.849169 4.605394 3.438300 2.184106 2.673658 6 7 8 9 10 6 C 0.000000 7 H 4.824714 0.000000 8 H 2.159571 4.725118 0.000000 9 H 3.409907 2.412585 2.483138 0.000000 10 C 4.286492 1.108512 4.677235 2.748449 0.000000 11 C 3.805269 3.953380 5.391901 4.676944 2.856367 12 H 2.156876 5.538700 4.305810 4.979807 4.646804 13 H 1.088351 5.893286 2.485100 4.306242 5.374643 14 H 4.356113 4.151929 5.848809 5.010171 3.062413 15 S 5.123809 2.443748 5.882343 4.212307 1.827778 16 O 4.801481 3.661110 6.128848 4.980926 2.666282 17 O 5.026427 2.950654 5.626548 4.184765 2.653561 18 H 4.809561 1.770277 5.289699 3.407877 1.107774 19 H 4.062008 5.003751 5.918996 5.559957 3.923404 11 12 13 14 15 11 C 0.000000 12 H 2.736143 0.000000 13 H 4.679755 2.483425 0.000000 14 H 1.108498 3.336600 5.222082 0.000000 15 S 2.739128 4.928565 6.151645 3.257360 0.000000 16 O 1.424949 3.930389 5.733910 2.044940 1.687464 17 O 3.513505 5.055560 5.967903 4.314646 1.454159 18 H 2.943906 4.977729 5.880367 2.731584 2.428311 19 H 1.110120 2.436164 4.750727 1.804066 3.542012 16 17 18 19 16 O 0.000000 17 O 2.601260 0.000000 18 H 2.891261 3.580124 0.000000 19 H 2.000028 4.099424 4.050468 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 -2.798996 -0.939487 -0.165605 2 6 0 -1.588068 -1.424419 0.331225 3 6 0 -0.510163 -0.548031 0.523284 4 6 0 -0.653129 0.817925 0.214424 5 6 0 -1.865815 1.291759 -0.300208 6 6 0 -2.937791 0.416468 -0.485004 7 1 0 0.859169 -2.136494 1.045795 8 1 0 -3.636972 -1.619467 -0.312194 9 1 0 -1.479168 -2.482147 0.562814 10 6 0 0.811538 -1.029696 1.006691 11 6 0 0.493743 1.757231 0.467362 12 1 0 -1.972732 2.343876 -0.561634 13 1 0 -3.879989 0.786526 -0.884790 14 1 0 0.583903 1.975451 1.550422 15 16 0 2.109440 -0.379572 -0.103965 16 8 0 1.759343 1.265296 0.035232 17 8 0 1.824756 -0.875528 -1.440962 18 1 0 1.007121 -0.678556 2.038975 19 1 0 0.386918 2.715316 -0.083117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501834 0.7932921 0.6624930 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 344.6302548954 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001126 -0.005515 0.007539 Ang= -1.08 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) = -0.764573931113E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9978 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 -0.000448136 0.000476747 0.000009556 2 6 0.000137316 -0.000244033 0.000039384 3 6 0.001708210 -0.000447147 -0.000839812 4 6 0.001263360 0.001289608 0.001027919 5 6 0.000070744 0.000611171 0.000119441 6 6 -0.000429120 -0.000533170 -0.000131497 7 1 0.001047237 0.001836158 -0.000237027 8 1 -0.000020887 -0.000088090 -0.000052675 9 1 -0.000036197 0.000061709 -0.000091014 10 6 -0.003788651 -0.004031574 0.003778764 11 6 -0.007132957 0.001101541 -0.000297366 12 1 -0.000134983 -0.000010049 0.000078128 13 1 -0.000021838 0.000072198 0.000051626 14 1 0.001271558 -0.000240779 0.000380001 15 16 0.001750462 0.003871146 0.001142891 16 8 0.004949440 -0.002832788 -0.000677310 17 8 -0.001044702 -0.000692726 -0.002854421 18 1 0.000477978 -0.000232466 -0.000937337 19 1 0.000381169 0.000032544 -0.000509250 ------------------------------------------------------------------- Cartesian Forces: Max 0.007132957 RMS 0.001760264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004126 RMS 0.000749637 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.27D-04 DEPred=-4.59D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 1.7579D+00 1.5936D+00 Trust test= 1.15D+00 RLast= 5.31D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.01105 0.01456 0.01549 0.01669 Eigenvalues --- 0.02074 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02130 0.04593 0.05682 0.06791 0.07307 Eigenvalues --- 0.07785 0.10078 0.10873 0.11851 0.12087 Eigenvalues --- 0.12498 0.15989 0.15999 0.16000 0.16011 Eigenvalues --- 0.16657 0.20613 0.21680 0.22001 0.22692 Eigenvalues --- 0.23504 0.24065 0.24671 0.31608 0.32349 Eigenvalues --- 0.32795 0.33165 0.33859 0.34869 0.34895 Eigenvalues --- 0.34990 0.35003 0.35549 0.37486 0.40743 Eigenvalues --- 0.41529 0.44220 0.45660 0.45900 0.47547 Eigenvalues --- 0.87840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.22152806D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00177 0.12047 -0.12224 Iteration 1 RMS(Cart)= 0.01985240 RMS(Int)= 0.00067585 Iteration 2 RMS(Cart)= 0.00060687 RMS(Int)= 0.00042614 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00042614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 0.00057 0.00038 0.00090 0.00134 2.63908 R2 2.64554 -0.00019 -0.00001 -0.00138 -0.00129 2.64425 R3 2.05804 0.00007 -0.00005 0.00013 0.00008 2.05812 R4 2.65022 0.00035 -0.00019 -0.00062 -0.00086 2.64936 R5 2.05649 -0.00006 0.00002 -0.00039 -0.00037 2.05612 R6 2.66020 0.00134 0.00032 0.00403 0.00447 2.66467 R7 2.81092 -0.00021 0.00113 -0.00129 0.00004 2.81096 R8 2.64560 0.00052 0.00004 -0.00014 -0.00015 2.64545 R9 2.84188 -0.00149 0.00132 -0.00328 -0.00194 2.83994 R10 2.63847 0.00047 0.00030 0.00088 0.00122 2.63968 R11 2.05861 0.00000 0.00007 -0.00015 -0.00008 2.05853 R12 2.05669 0.00004 0.00001 0.00011 0.00012 2.05680 R13 2.09478 -0.00176 0.00042 -0.00538 -0.00495 2.08983 R14 3.45400 0.00280 -0.00172 0.01510 0.01345 3.46745 R15 2.09339 -0.00074 0.00119 -0.00104 0.00014 2.09353 R16 2.09476 0.00068 -0.00012 0.00162 0.00150 2.09625 R17 2.69276 0.00400 0.00010 0.01729 0.01716 2.70992 R18 2.09782 0.00013 0.00016 -0.00028 -0.00012 2.09770 R19 3.18885 -0.00165 0.00169 -0.00407 -0.00263 3.18621 R20 2.74796 0.00311 -0.00099 0.00199 0.00100 2.74896 A1 2.09868 0.00017 0.00007 -0.00011 0.00001 2.09869 A2 2.09268 -0.00014 -0.00003 -0.00048 -0.00054 2.09214 A3 2.09180 -0.00003 -0.00004 0.00058 0.00052 2.09232 A4 2.09258 0.00025 -0.00036 0.00116 0.00070 2.09327 A5 2.09466 -0.00017 0.00003 -0.00105 -0.00098 2.09369 A6 2.09592 -0.00008 0.00034 -0.00011 0.00028 2.09620 A7 2.09239 -0.00052 0.00045 -0.00091 -0.00044 2.09195 A8 2.12362 -0.00009 0.00081 -0.00183 -0.00060 2.12302 A9 2.06662 0.00061 -0.00127 0.00260 0.00085 2.06747 A10 2.09098 0.00008 -0.00019 -0.00111 -0.00121 2.08977 A11 2.08485 0.00007 -0.00020 0.00669 0.00589 2.09074 A12 2.10717 -0.00014 0.00039 -0.00550 -0.00462 2.10254 A13 2.09616 0.00000 -0.00013 0.00112 0.00087 2.09703 A14 2.09452 0.00012 0.00019 0.00021 0.00047 2.09499 A15 2.09249 -0.00013 -0.00006 -0.00133 -0.00133 2.09116 A16 2.09541 0.00002 0.00016 -0.00013 0.00006 2.09548 A17 2.09320 0.00005 -0.00007 0.00060 0.00052 2.09372 A18 2.09454 -0.00007 -0.00009 -0.00048 -0.00059 2.09395 A19 1.95299 0.00109 -0.00113 0.01038 0.00954 1.96253 A20 1.89474 -0.00071 -0.00053 -0.00942 -0.01055 1.88419 A21 1.93593 0.00065 -0.00194 0.00476 0.00277 1.93870 A22 1.92417 -0.00057 0.00404 -0.00087 0.00351 1.92768 A23 1.85046 -0.00012 -0.00080 0.00002 -0.00093 1.84952 A24 1.90512 -0.00035 0.00063 -0.00487 -0.00429 1.90083 A25 1.92764 0.00047 -0.00192 0.00233 0.00074 1.92838 A26 1.99402 0.00021 0.00133 0.00993 0.00977 2.00379 A27 1.96305 0.00051 -0.00134 0.00118 0.00012 1.96316 A28 1.86714 -0.00116 0.00128 -0.01547 -0.01389 1.85325 A29 1.89908 0.00015 -0.00083 0.00304 0.00205 1.90113 A30 1.80600 -0.00030 0.00184 -0.00214 0.00035 1.80635 A31 1.72062 0.00063 -0.00278 -0.00708 -0.01190 1.70872 A32 1.87378 0.00001 0.00213 0.00139 0.00383 1.87760 A33 1.94731 -0.00001 0.00102 0.00502 0.00644 1.95374 A34 2.14814 -0.00047 0.00129 -0.00053 -0.00199 2.14615 D1 0.01059 0.00001 0.00040 0.00099 0.00142 0.01202 D2 -3.12400 -0.00006 -0.00008 0.00175 0.00172 -3.12228 D3 -3.13865 0.00003 0.00026 0.00022 0.00048 -3.13817 D4 0.00994 -0.00004 -0.00022 0.00099 0.00078 0.01072 D5 -0.00639 0.00008 -0.00078 0.00153 0.00075 -0.00564 D6 3.12708 0.00004 -0.00080 0.00010 -0.00073 3.12635 D7 -3.14033 0.00006 -0.00064 0.00230 0.00169 -3.13864 D8 -0.00687 0.00002 -0.00066 0.00088 0.00022 -0.00665 D9 0.00009 -0.00013 0.00054 -0.00311 -0.00259 -0.00250 D10 -3.10490 -0.00024 0.00139 0.00147 0.00296 -3.10193 D11 3.13468 -0.00007 0.00102 -0.00388 -0.00290 3.13178 D12 0.02969 -0.00018 0.00187 0.00070 0.00266 0.03235 D13 -0.01495 0.00018 -0.00110 0.00274 0.00162 -0.01333 D14 3.10602 0.00038 -0.00161 0.00678 0.00532 3.11134 D15 3.09123 0.00027 -0.00191 -0.00178 -0.00379 3.08744 D16 -0.07100 0.00047 -0.00242 0.00226 -0.00009 -0.07109 D17 0.13997 0.00072 -0.00762 -0.00536 -0.01288 0.12709 D18 2.26749 0.00022 -0.00363 -0.00618 -0.00957 2.25791 D19 -1.92256 -0.00027 -0.00449 -0.01526 -0.01982 -1.94237 D20 -2.96554 0.00064 -0.00679 -0.00077 -0.00737 -2.97291 D21 -0.83802 0.00013 -0.00280 -0.00159 -0.00406 -0.84209 D22 1.25512 -0.00035 -0.00366 -0.01067 -0.01431 1.24081 D23 0.01920 -0.00009 0.00072 -0.00022 0.00055 0.01975 D24 -3.11731 -0.00005 0.00105 -0.00034 0.00075 -3.11656 D25 -3.10150 -0.00030 0.00125 -0.00446 -0.00330 -3.10480 D26 0.04518 -0.00025 0.00157 -0.00458 -0.00310 0.04208 D27 -1.31888 0.00044 -0.00362 -0.02887 -0.03246 -1.35134 D28 0.78681 -0.00057 -0.00241 -0.04032 -0.04318 0.74363 D29 2.83891 -0.00045 -0.00005 -0.03528 -0.03571 2.80320 D30 1.80189 0.00064 -0.00414 -0.02474 -0.02870 1.77320 D31 -2.37561 -0.00037 -0.00293 -0.03618 -0.03941 -2.41502 D32 -0.32351 -0.00025 -0.00057 -0.03114 -0.03194 -0.35545 D33 -0.00858 -0.00004 0.00021 -0.00192 -0.00175 -0.01033 D34 3.14114 0.00000 0.00024 -0.00049 -0.00027 3.14087 D35 3.12793 -0.00008 -0.00011 -0.00180 -0.00194 3.12599 D36 -0.00553 -0.00004 -0.00009 -0.00037 -0.00047 -0.00600 D37 0.98185 -0.00009 0.01032 0.03349 0.04332 1.02517 D38 -1.04096 -0.00034 0.00960 0.03053 0.04008 -1.00088 D39 3.12687 0.00043 0.01114 0.03965 0.05046 -3.10586 D40 1.10406 0.00017 0.01041 0.03669 0.04722 1.15128 D41 -1.13039 -0.00024 0.01266 0.03635 0.04882 -1.08157 D42 3.12999 -0.00049 0.01194 0.03339 0.04557 -3.10762 D43 -0.44784 0.00072 0.01256 0.08614 0.09881 -0.34903 D44 1.69116 0.00061 0.01190 0.08427 0.09589 1.78705 D45 -2.58797 0.00018 0.01229 0.08046 0.09276 -2.49521 D46 -0.36604 -0.00059 -0.01505 -0.07776 -0.09237 -0.45841 D47 1.59905 -0.00027 -0.01363 -0.07802 -0.09184 1.50721 Item Value Threshold Converged? Maximum Force 0.004004 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.093678 0.001800 NO RMS Displacement 0.019892 0.001200 NO Predicted change in Energy=-2.119275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969927 -0.934548 -0.153219 2 6 0 -1.714558 -1.516533 0.035652 3 6 0 -0.587778 -0.703806 0.223775 4 6 0 -0.725585 0.699516 0.218599 5 6 0 -1.985526 1.272703 0.009428 6 6 0 -3.105944 0.458004 -0.169868 7 1 0 0.792612 -2.372842 0.199469 8 1 0 -3.845042 -1.566949 -0.296068 9 1 0 -1.611352 -2.599665 0.029796 10 6 0 0.774096 -1.281709 0.378585 11 6 0 0.476530 1.568707 0.459276 12 1 0 -2.093679 2.356277 -0.018821 13 1 0 -4.084284 0.906706 -0.331616 14 1 0 0.727427 1.593896 1.539526 15 16 0 1.890880 -0.420381 -0.795190 16 8 0 1.668444 1.148191 -0.218177 17 8 0 1.340666 -0.591315 -2.130917 18 1 0 1.154246 -1.135454 1.408840 19 1 0 0.327399 2.608350 0.099936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.422809 1.401980 0.000000 4 C 2.800979 2.433600 1.410082 0.000000 5 C 2.422283 2.802490 2.430274 1.399910 0.000000 6 C 1.399278 2.424251 2.801057 2.423911 1.396860 7 H 4.043487 2.654431 2.166044 3.427050 4.587392 8 H 1.089111 2.156743 3.409548 3.890084 3.408041 9 H 2.156812 1.088053 2.163241 3.421231 3.890457 10 C 3.797505 2.523122 1.487494 2.489957 3.778466 11 C 4.303429 3.807759 2.520423 1.502830 2.520258 12 H 3.408138 3.891704 3.419167 2.161691 1.089325 13 H 2.159591 3.409190 3.889443 3.409769 2.157557 14 H 4.788408 4.230804 2.956417 2.157779 3.131211 15 S 4.929903 3.858890 2.694877 3.021229 4.305864 16 O 5.084930 4.313918 2.952246 2.474562 3.663169 17 O 4.755030 3.858036 3.045673 3.384651 4.372550 18 H 4.414658 3.203265 2.150662 2.884016 4.197111 19 H 4.846501 4.603084 3.438498 2.183233 2.672409 6 7 8 9 10 6 C 0.000000 7 H 4.832064 0.000000 8 H 2.159312 4.733166 0.000000 9 H 3.409254 2.420595 2.482351 0.000000 10 C 4.287437 1.105892 4.676853 2.747548 0.000000 11 C 3.803104 3.962729 5.392482 4.681776 2.867042 12 H 2.156603 5.544628 4.305327 4.979595 4.649409 13 H 1.088414 5.900984 2.485452 4.305886 5.375631 14 H 4.348220 4.187483 5.853872 5.033401 3.101462 15 S 5.111833 2.451049 5.870651 4.206603 1.834895 16 O 4.824259 3.652284 6.146266 4.986479 2.657140 17 O 4.971833 2.984107 5.586600 4.173315 2.663690 18 H 4.814629 1.767622 5.299602 3.419680 1.107849 19 H 4.060127 5.003859 5.916013 5.557616 3.925524 11 12 13 14 15 11 C 0.000000 12 H 2.730351 0.000000 13 H 4.675979 2.482258 0.000000 14 H 1.109290 3.311844 5.208260 0.000000 15 S 2.744183 4.918261 6.138294 3.295729 0.000000 16 O 1.434029 3.956361 5.758912 2.042960 1.686071 17 O 3.481599 4.994394 5.908607 4.315479 1.454689 18 H 2.945074 4.977893 5.885729 2.765611 2.431400 19 H 1.110055 2.437060 4.748134 1.805979 3.524051 16 17 18 19 16 O 0.000000 17 O 2.606126 0.000000 18 H 2.850722 3.586184 0.000000 19 H 2.007901 4.030047 4.051293 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 -2.799472 -0.927456 -0.159997 2 6 0 -1.590861 -1.418492 0.338475 3 6 0 -0.508380 -0.548575 0.530908 4 6 0 -0.642896 0.819613 0.217385 5 6 0 -1.852773 1.297790 -0.299619 6 6 0 -2.930389 0.427932 -0.482122 7 1 0 0.857263 -2.142701 1.065260 8 1 0 -3.640704 -1.603590 -0.306059 9 1 0 -1.488575 -2.476596 0.570449 10 6 0 0.810819 -1.039052 1.012347 11 6 0 0.505553 1.757843 0.460875 12 1 0 -1.954477 2.349284 -0.565413 13 1 0 -3.869960 0.802918 -0.883665 14 1 0 0.580154 2.008676 1.538855 15 16 0 2.101647 -0.396819 -0.122615 16 8 0 1.790402 1.247926 0.079319 17 8 0 1.772455 -0.851558 -1.464616 18 1 0 1.021072 -0.675629 2.037553 19 1 0 0.416424 2.698170 -0.122274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9446420 0.7956203 0.6660852 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 344.6874396353 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002139 -0.001841 0.002871 Ang= -0.46 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) = -0.767234337748E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9978 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 -0.000169513 0.000218799 0.000030486 2 6 -0.000129503 0.000060989 0.000174950 3 6 0.001883774 0.000594596 -0.000770569 4 6 0.001843281 -0.000356711 0.000365053 5 6 -0.000045425 0.000288668 0.000186122 6 6 -0.000198680 -0.000255417 -0.000120164 7 1 0.000598032 0.001292766 -0.000634546 8 1 0.000000701 -0.000070926 -0.000039565 9 1 0.000012281 -0.000029853 -0.000040555 10 6 -0.002618339 -0.001820416 0.002176875 11 6 -0.002810675 0.000166847 -0.001538415 12 1 -0.000107033 0.000020172 0.000099516 13 1 0.000007441 0.000059366 0.000081747 14 1 0.001128004 -0.000235271 -0.000064452 15 16 0.000667268 0.003493382 0.002933195 16 8 0.000132705 -0.002288091 0.000826543 17 8 -0.001011584 -0.000680215 -0.002111171 18 1 0.000338581 -0.000133010 -0.001077607 19 1 0.000478684 -0.000325675 -0.000477444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493382 RMS 0.001127939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430826 RMS 0.000524562 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.66D-04 DEPred=-2.12D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.6800D+00 7.7780D-01 Trust test= 1.26D+00 RLast= 2.59D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.01034 0.01463 0.01529 0.01668 Eigenvalues --- 0.02073 0.02088 0.02102 0.02117 0.02119 Eigenvalues --- 0.02130 0.04444 0.05635 0.06705 0.07033 Eigenvalues --- 0.07641 0.08963 0.10881 0.11266 0.12081 Eigenvalues --- 0.12376 0.15992 0.15997 0.15999 0.16013 Eigenvalues --- 0.16982 0.20444 0.21754 0.22001 0.22691 Eigenvalues --- 0.23985 0.24455 0.25857 0.31442 0.32492 Eigenvalues --- 0.32774 0.33172 0.33602 0.34876 0.34897 Eigenvalues --- 0.34993 0.35013 0.35684 0.37673 0.41502 Eigenvalues --- 0.42601 0.44734 0.45768 0.45882 0.49452 Eigenvalues --- 0.85979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.99356342D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67835 -0.50991 -0.73505 0.56661 Iteration 1 RMS(Cart)= 0.02402788 RMS(Int)= 0.00079753 Iteration 2 RMS(Cart)= 0.00070786 RMS(Int)= 0.00057090 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00057090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63908 0.00015 -0.00061 0.00167 0.00102 2.64010 R2 2.64425 -0.00018 -0.00121 -0.00014 -0.00148 2.64277 R3 2.05812 0.00005 0.00018 0.00014 0.00032 2.05844 R4 2.64936 0.00023 -0.00065 0.00190 0.00133 2.65068 R5 2.05612 0.00003 -0.00050 0.00066 0.00016 2.05628 R6 2.66467 -0.00040 0.00168 0.00091 0.00225 2.66691 R7 2.81096 -0.00129 -0.00477 -0.00004 -0.00479 2.80617 R8 2.64545 0.00038 -0.00104 0.00317 0.00218 2.64762 R9 2.83994 -0.00153 -0.00713 0.00091 -0.00670 2.83323 R10 2.63968 0.00015 -0.00034 0.00139 0.00097 2.64066 R11 2.05853 0.00003 -0.00043 0.00062 0.00019 2.05872 R12 2.05680 0.00001 0.00001 0.00012 0.00013 2.05694 R13 2.08983 -0.00116 -0.00571 -0.00119 -0.00690 2.08293 R14 3.46745 0.00011 0.01454 -0.00528 0.00953 3.47698 R15 2.09353 -0.00090 -0.00415 -0.00006 -0.00421 2.08933 R16 2.09625 0.00019 0.00129 0.00060 0.00190 2.09815 R17 2.70992 -0.00093 0.00849 -0.00447 0.00406 2.71399 R18 2.09770 -0.00021 -0.00104 0.00029 -0.00076 2.09694 R19 3.18621 -0.00243 -0.00815 -0.00452 -0.01219 3.17402 R20 2.74896 0.00240 0.00399 0.00115 0.00514 2.75410 A1 2.09869 -0.00004 -0.00025 -0.00060 -0.00090 2.09779 A2 2.09214 -0.00004 -0.00035 0.00003 -0.00029 2.09185 A3 2.09232 0.00008 0.00060 0.00057 0.00120 2.09352 A4 2.09327 0.00019 0.00153 0.00171 0.00340 2.09667 A5 2.09369 -0.00009 -0.00078 -0.00093 -0.00178 2.09190 A6 2.09620 -0.00010 -0.00077 -0.00076 -0.00161 2.09459 A7 2.09195 -0.00017 -0.00161 -0.00082 -0.00259 2.08936 A8 2.12302 0.00003 -0.00259 -0.00333 -0.00656 2.11645 A9 2.06747 0.00015 0.00410 0.00434 0.00928 2.07675 A10 2.08977 0.00007 -0.00015 -0.00129 -0.00138 2.08839 A11 2.09074 0.00027 0.00490 0.00661 0.01182 2.10257 A12 2.10254 -0.00034 -0.00470 -0.00531 -0.01038 2.09216 A13 2.09703 0.00005 0.00094 0.00164 0.00268 2.09970 A14 2.09499 0.00006 -0.00027 0.00019 -0.00012 2.09487 A15 2.09116 -0.00012 -0.00067 -0.00183 -0.00255 2.08860 A16 2.09548 -0.00010 -0.00044 -0.00064 -0.00117 2.09431 A17 2.09372 0.00011 0.00065 0.00075 0.00144 2.09516 A18 2.09395 -0.00002 -0.00021 -0.00009 -0.00026 2.09369 A19 1.96253 0.00077 0.01260 -0.00268 0.00908 1.97162 A20 1.88419 -0.00062 -0.00812 0.00143 -0.00498 1.87921 A21 1.93870 0.00053 0.00913 0.00149 0.01045 1.94915 A22 1.92768 -0.00034 -0.01086 0.00147 -0.00986 1.91782 A23 1.84952 0.00009 0.00209 0.00149 0.00384 1.85337 A24 1.90083 -0.00045 -0.00585 -0.00329 -0.00926 1.89157 A25 1.92838 0.00066 0.00775 -0.00073 0.00700 1.93538 A26 2.00379 -0.00002 0.00327 0.00526 0.00952 2.01331 A27 1.96316 0.00043 0.00542 -0.00203 0.00331 1.96647 A28 1.85325 -0.00102 -0.01672 -0.00597 -0.02289 1.83036 A29 1.90113 0.00016 0.00511 -0.00001 0.00529 1.90642 A30 1.80635 -0.00033 -0.00704 0.00332 -0.00431 1.80204 A31 1.70872 0.00048 -0.00132 -0.00103 0.00087 1.70960 A32 1.87760 -0.00044 -0.00502 0.00167 -0.00381 1.87380 A33 1.95374 0.00006 0.00100 0.00581 0.00612 1.95986 A34 2.14615 0.00010 -0.00647 0.00638 0.00309 2.14924 D1 0.01202 -0.00001 -0.00062 0.00063 -0.00004 0.01198 D2 -3.12228 -0.00009 0.00159 -0.00330 -0.00180 -3.12408 D3 -3.13817 0.00004 -0.00053 0.00133 0.00080 -3.13737 D4 0.01072 -0.00005 0.00167 -0.00260 -0.00096 0.00976 D5 -0.00564 0.00008 0.00364 -0.00088 0.00278 -0.00286 D6 3.12635 0.00007 0.00233 0.00207 0.00444 3.13079 D7 -3.13864 0.00004 0.00355 -0.00158 0.00195 -3.13669 D8 -0.00665 0.00002 0.00225 0.00137 0.00361 -0.00304 D9 -0.00250 -0.00013 -0.00392 -0.00020 -0.00412 -0.00663 D10 -3.10193 -0.00026 -0.00213 -0.00565 -0.00798 -3.10991 D11 3.13178 -0.00004 -0.00612 0.00373 -0.00235 3.12943 D12 0.03235 -0.00017 -0.00433 -0.00171 -0.00621 0.02614 D13 -0.01333 0.00019 0.00547 0.00006 0.00558 -0.00775 D14 3.11134 0.00031 0.00897 0.00070 0.00967 3.12101 D15 3.08744 0.00032 0.00372 0.00515 0.00897 3.09641 D16 -0.07109 0.00043 0.00721 0.00579 0.01307 -0.05802 D17 0.12709 0.00081 0.01427 0.01477 0.02900 0.15609 D18 2.25791 0.00044 0.00318 0.01589 0.01894 2.27686 D19 -1.94237 -0.00018 -0.00317 0.01364 0.01061 -1.93177 D20 -2.97291 0.00068 0.01605 0.00952 0.02544 -2.94747 D21 -0.84209 0.00032 0.00497 0.01064 0.01539 -0.82670 D22 1.24081 -0.00030 -0.00138 0.00839 0.00705 1.24786 D23 0.01975 -0.00012 -0.00248 -0.00030 -0.00285 0.01690 D24 -3.11656 -0.00009 -0.00342 -0.00166 -0.00513 -3.12169 D25 -3.10480 -0.00024 -0.00611 -0.00106 -0.00714 -3.11194 D26 0.04208 -0.00021 -0.00705 -0.00243 -0.00942 0.03266 D27 -1.35134 0.00047 -0.01072 -0.03653 -0.04738 -1.39872 D28 0.74363 -0.00038 -0.02460 -0.04119 -0.06538 0.67825 D29 2.80320 -0.00051 -0.02749 -0.03458 -0.06170 2.74150 D30 1.77320 0.00059 -0.00716 -0.03584 -0.04318 1.73001 D31 -2.41502 -0.00026 -0.02103 -0.04050 -0.06118 -2.47620 D32 -0.35545 -0.00039 -0.02393 -0.03389 -0.05751 -0.41296 D33 -0.01033 -0.00002 -0.00208 0.00071 -0.00131 -0.01164 D34 3.14087 -0.00001 -0.00078 -0.00224 -0.00299 3.13788 D35 3.12599 -0.00005 -0.00113 0.00208 0.00096 3.12695 D36 -0.00600 -0.00004 0.00016 -0.00087 -0.00071 -0.00670 D37 1.02517 -0.00023 0.00280 0.00144 0.00534 1.03051 D38 -1.00088 -0.00036 0.00432 -0.00500 -0.00054 -1.00142 D39 -3.10586 0.00010 0.00627 -0.00001 0.00714 -3.09871 D40 1.15128 -0.00003 0.00779 -0.00645 0.00127 1.15254 D41 -1.08157 -0.00025 -0.00003 0.00071 0.00102 -1.08055 D42 -3.10762 -0.00038 0.00149 -0.00573 -0.00485 -3.11248 D43 -0.34903 0.00038 0.03740 0.05706 0.09424 -0.25479 D44 1.78705 0.00046 0.03724 0.05511 0.09236 1.87941 D45 -2.49521 0.00009 0.03320 0.05416 0.08755 -2.40766 D46 -0.45841 -0.00018 -0.02594 -0.03763 -0.06443 -0.52284 D47 1.50721 -0.00042 -0.03217 -0.03441 -0.06633 1.44088 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.127717 0.001800 NO RMS Displacement 0.024001 0.001200 NO Predicted change in Energy=-1.696898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972038 -0.934338 -0.151161 2 6 0 -1.715269 -1.516511 0.031702 3 6 0 -0.585329 -0.707344 0.221444 4 6 0 -0.722421 0.697249 0.218773 5 6 0 -1.985006 1.270157 0.017206 6 6 0 -3.107843 0.457519 -0.160311 7 1 0 0.791093 -2.380798 0.173287 8 1 0 -3.847102 -1.567064 -0.294178 9 1 0 -1.613413 -2.599822 0.021543 10 6 0 0.768020 -1.298047 0.378357 11 6 0 0.469488 1.577857 0.446218 12 1 0 -2.094767 2.353821 -0.004548 13 1 0 -4.086628 0.908574 -0.313038 14 1 0 0.706954 1.650961 1.528353 15 16 0 1.898696 -0.418268 -0.776171 16 8 0 1.688634 1.133817 -0.169510 17 8 0 1.350667 -0.566018 -2.118508 18 1 0 1.152354 -1.170890 1.407201 19 1 0 0.332537 2.598295 0.032351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397080 0.000000 3 C 2.426261 1.402682 0.000000 4 C 2.803517 2.433408 1.411270 0.000000 5 C 2.421235 2.799729 2.431320 1.401062 0.000000 6 C 1.398496 2.423412 2.804589 2.427224 1.397375 7 H 4.044586 2.654975 2.167327 3.430330 4.589178 8 H 1.089281 2.157189 3.412352 3.892797 3.407959 9 H 2.156276 1.088137 2.162959 3.421030 3.887780 10 C 3.794827 2.516867 1.484959 2.495613 3.782228 11 C 4.302568 3.810524 2.526916 1.499282 2.510632 12 H 3.406331 3.889061 3.420556 2.162738 1.089426 13 H 2.159823 3.409285 3.893065 3.412532 2.157920 14 H 4.799950 4.259108 2.989918 2.160481 3.110502 15 S 4.937714 3.862582 2.692430 3.017374 4.308522 16 O 5.098968 4.318713 2.951886 2.480835 3.680909 17 O 4.763601 3.863522 3.040301 3.369929 4.365722 18 H 4.415322 3.199174 2.154168 2.901222 4.211155 19 H 4.840805 4.596209 3.435911 2.182124 2.671177 6 7 8 9 10 6 C 0.000000 7 H 4.834153 0.000000 8 H 2.159481 4.732181 0.000000 9 H 3.407891 2.419225 2.481055 0.000000 10 C 4.288879 1.102241 4.671619 2.737363 0.000000 11 C 3.797412 3.981064 5.391815 4.687411 2.892153 12 H 2.155585 5.547651 4.304405 4.977043 4.655996 13 H 1.088483 5.903274 2.487270 4.305529 5.377249 14 H 4.339190 4.254216 5.866577 5.071857 3.165891 15 S 5.119738 2.445359 5.879306 4.210753 1.839938 16 O 4.843931 3.643571 6.160737 4.987994 2.657376 17 O 4.975990 2.976387 5.598846 4.183533 2.666398 18 H 4.822665 1.765483 5.295867 3.407545 1.105623 19 H 4.056631 5.002149 5.909841 5.550428 3.935840 11 12 13 14 15 11 C 0.000000 12 H 2.716747 0.000000 13 H 4.667184 2.480205 0.000000 14 H 1.110293 3.270082 5.188477 0.000000 15 S 2.742514 4.922156 6.148098 3.318551 0.000000 16 O 1.436179 3.978662 5.781435 2.028269 1.679622 17 O 3.456948 4.986512 5.915937 4.316127 1.457408 18 H 2.990887 4.996040 5.893245 2.859353 2.427052 19 H 1.109655 2.439864 4.743783 1.809876 3.493739 16 17 18 19 16 O 0.000000 17 O 2.608113 0.000000 18 H 2.843465 3.582712 0.000000 19 H 2.006102 3.959250 4.095005 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 -2.806466 -0.921553 -0.159659 2 6 0 -1.594919 -1.418642 0.327054 3 6 0 -0.506762 -0.555124 0.521393 4 6 0 -0.638768 0.816267 0.215543 5 6 0 -1.853159 1.300391 -0.288297 6 6 0 -2.936217 0.436111 -0.469021 7 1 0 0.856731 -2.163651 1.022225 8 1 0 -3.649798 -1.595466 -0.305141 9 1 0 -1.495030 -2.478888 0.550529 10 6 0 0.804214 -1.062895 0.999529 11 6 0 0.504861 1.759081 0.441511 12 1 0 -1.955872 2.354407 -0.543931 13 1 0 -3.878177 0.818900 -0.857582 14 1 0 0.570560 2.052782 1.510237 15 16 0 2.103197 -0.397420 -0.120810 16 8 0 1.804264 1.237447 0.122046 17 8 0 1.771226 -0.825080 -1.473932 18 1 0 1.023417 -0.722531 2.028366 19 1 0 0.436397 2.672412 -0.184965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510145 0.7940772 0.6645366 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 344.6288349992 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003900 -0.000002 0.000713 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) = -0.769709512113E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9978 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 0.000464493 -0.000423770 0.000065102 2 6 -0.000536826 0.000302932 0.000256122 3 6 -0.000214921 0.001234886 -0.000239657 4 6 0.000188018 -0.001716710 -0.000345912 5 6 -0.000257753 -0.000278498 0.000239630 6 6 0.000380517 0.000437029 0.000107227 7 1 -0.000162664 -0.000445309 -0.000475799 8 1 0.000085481 0.000004752 -0.000028404 9 1 0.000023201 -0.000053628 -0.000031739 10 6 0.000370839 0.001055885 -0.000154329 11 6 0.000927630 0.000518233 -0.000516783 12 1 0.000017849 -0.000008156 0.000023596 13 1 0.000075150 0.000010774 0.000005052 14 1 -0.000131633 0.000132494 0.000128185 15 16 0.000051411 0.001713147 0.000857093 16 8 -0.000617631 -0.002188334 0.000296433 17 8 -0.000211868 -0.000309653 -0.000148566 18 1 -0.000169819 0.000013700 0.000092989 19 1 -0.000281474 0.000000226 -0.000130238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188334 RMS 0.000570404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731650 RMS 0.000300552 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.48D-04 DEPred=-1.70D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.6800D+00 7.2256D-01 Trust test= 1.46D+00 RLast= 2.41D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00734 0.01471 0.01527 0.01669 Eigenvalues --- 0.02073 0.02087 0.02103 0.02117 0.02119 Eigenvalues --- 0.02130 0.04385 0.05593 0.06697 0.07103 Eigenvalues --- 0.07592 0.09593 0.10870 0.11493 0.12102 Eigenvalues --- 0.12617 0.15989 0.15998 0.15999 0.16014 Eigenvalues --- 0.17327 0.20761 0.21986 0.22038 0.22692 Eigenvalues --- 0.23897 0.24477 0.26213 0.31645 0.32489 Eigenvalues --- 0.32800 0.33408 0.33576 0.34877 0.34899 Eigenvalues --- 0.34996 0.35015 0.35729 0.37904 0.41492 Eigenvalues --- 0.42683 0.44946 0.45758 0.46015 0.51773 Eigenvalues --- 0.85988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.04155450D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64146 -0.64319 0.04896 0.12678 -0.17401 Iteration 1 RMS(Cart)= 0.02645520 RMS(Int)= 0.00129450 Iteration 2 RMS(Cart)= 0.00104484 RMS(Int)= 0.00097200 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00097200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64010 -0.00064 0.00126 -0.00227 -0.00085 2.63925 R2 2.64277 0.00013 -0.00106 0.00004 -0.00076 2.64202 R3 2.05844 -0.00007 0.00011 -0.00031 -0.00019 2.05825 R4 2.65068 -0.00006 0.00033 -0.00063 -0.00042 2.65027 R5 2.05628 0.00006 0.00010 0.00002 0.00012 2.05640 R6 2.66691 -0.00147 0.00193 -0.00352 -0.00142 2.66549 R7 2.80617 -0.00024 -0.00134 -0.00023 -0.00107 2.80510 R8 2.64762 -0.00021 0.00127 -0.00129 -0.00018 2.64745 R9 2.83323 0.00008 -0.00235 0.00038 -0.00201 2.83122 R10 2.64066 -0.00054 0.00109 -0.00194 -0.00073 2.63993 R11 2.05872 -0.00001 0.00021 -0.00020 0.00002 2.05873 R12 2.05694 -0.00006 0.00010 -0.00027 -0.00018 2.05676 R13 2.08293 0.00052 -0.00391 0.00179 -0.00212 2.08081 R14 3.47698 -0.00056 0.00299 -0.00238 0.00090 3.47788 R15 2.08933 0.00003 -0.00069 0.00029 -0.00041 2.08892 R16 2.09815 0.00011 0.00096 0.00088 0.00185 2.10000 R17 2.71399 -0.00062 0.00205 0.00083 0.00226 2.71624 R18 2.09694 0.00008 -0.00032 0.00051 0.00019 2.09713 R19 3.17402 -0.00173 -0.00504 -0.00663 -0.01222 3.16180 R20 2.75410 0.00025 0.00157 0.00028 0.00185 2.75595 A1 2.09779 -0.00014 -0.00046 -0.00060 -0.00094 2.09685 A2 2.09185 0.00002 -0.00027 -0.00017 -0.00050 2.09135 A3 2.09352 0.00011 0.00073 0.00077 0.00144 2.09496 A4 2.09667 -0.00006 0.00152 0.00020 0.00145 2.09813 A5 2.09190 0.00004 -0.00110 -0.00009 -0.00106 2.09084 A6 2.09459 0.00001 -0.00040 -0.00012 -0.00040 2.09420 A7 2.08936 0.00019 -0.00083 0.00040 -0.00036 2.08900 A8 2.11645 0.00005 -0.00266 -0.00189 -0.00344 2.11302 A9 2.07675 -0.00023 0.00353 0.00164 0.00395 2.08070 A10 2.08839 0.00010 -0.00122 -0.00013 -0.00105 2.08734 A11 2.10257 0.00013 0.00728 0.00392 0.00950 2.11207 A12 2.09216 -0.00024 -0.00604 -0.00386 -0.00851 2.08365 A13 2.09970 -0.00003 0.00147 0.00037 0.00150 2.10121 A14 2.09487 -0.00001 0.00028 -0.00044 0.00001 2.09488 A15 2.08860 0.00003 -0.00174 0.00006 -0.00151 2.08709 A16 2.09431 -0.00007 -0.00047 -0.00018 -0.00056 2.09375 A17 2.09516 0.00008 0.00083 0.00051 0.00129 2.09645 A18 2.09369 -0.00001 -0.00035 -0.00033 -0.00073 2.09296 A19 1.97162 -0.00016 0.00444 -0.00255 0.00257 1.97419 A20 1.87921 0.00033 -0.00481 0.00259 -0.00303 1.87617 A21 1.94915 -0.00025 0.00350 -0.00129 0.00187 1.95102 A22 1.91782 -0.00015 0.00081 -0.00226 -0.00096 1.91686 A23 1.85337 0.00020 0.00109 0.00180 0.00272 1.85609 A24 1.89157 0.00002 -0.00504 0.00177 -0.00340 1.88816 A25 1.93538 -0.00004 0.00134 -0.00086 0.00141 1.93679 A26 2.01331 -0.00032 0.00870 0.00139 0.00613 2.01944 A27 1.96647 -0.00015 -0.00001 -0.00334 -0.00262 1.96386 A28 1.83036 0.00012 -0.01319 -0.00021 -0.01237 1.81799 A29 1.90642 0.00004 0.00218 0.00017 0.00203 1.90845 A30 1.80204 0.00039 0.00018 0.00326 0.00495 1.80699 A31 1.70960 -0.00034 -0.00492 -0.00346 -0.01242 1.69718 A32 1.87380 -0.00034 0.00115 -0.00169 0.00017 1.87397 A33 1.95986 0.00025 0.00570 0.00365 0.00988 1.96974 A34 2.14924 0.00062 0.00403 0.00397 0.00168 2.15092 D1 0.01198 -0.00004 0.00061 -0.00344 -0.00277 0.00921 D2 -3.12408 -0.00001 -0.00126 -0.00042 -0.00164 -3.12572 D3 -3.13737 -0.00004 0.00096 -0.00302 -0.00204 -3.13940 D4 0.00976 -0.00001 -0.00091 -0.00001 -0.00091 0.00885 D5 -0.00286 0.00002 0.00055 0.00218 0.00273 -0.00013 D6 3.13079 0.00002 0.00148 0.00100 0.00243 3.13321 D7 -3.13669 0.00002 0.00020 0.00177 0.00201 -3.13469 D8 -0.00304 0.00001 0.00113 0.00059 0.00170 -0.00134 D9 -0.00663 0.00002 -0.00179 0.00144 -0.00041 -0.00703 D10 -3.10991 -0.00003 -0.00256 -0.00307 -0.00555 -3.11546 D11 3.12943 -0.00001 0.00008 -0.00158 -0.00154 3.12789 D12 0.02614 -0.00006 -0.00069 -0.00608 -0.00668 0.01946 D13 -0.00775 0.00001 0.00183 0.00179 0.00360 -0.00415 D14 3.12101 -0.00005 0.00337 -0.00443 -0.00078 3.12023 D15 3.09641 0.00007 0.00239 0.00611 0.00849 3.10490 D16 -0.05802 0.00000 0.00394 -0.00011 0.00411 -0.05391 D17 0.15609 0.00014 0.00466 0.01475 0.01950 0.17559 D18 2.27686 0.00009 0.00519 0.01209 0.01782 2.29467 D19 -1.93177 0.00018 -0.00221 0.01513 0.01284 -1.91893 D20 -2.94747 0.00008 0.00403 0.01030 0.01448 -2.93299 D21 -0.82670 0.00002 0.00456 0.00765 0.01279 -0.81391 D22 1.24786 0.00011 -0.00284 0.01068 0.00781 1.25567 D23 0.01690 -0.00003 -0.00067 -0.00305 -0.00365 0.01325 D24 -3.12169 -0.00003 -0.00156 -0.00258 -0.00405 -3.12574 D25 -3.11194 0.00003 -0.00232 0.00308 0.00052 -3.11142 D26 0.03266 0.00003 -0.00321 0.00355 0.00012 0.03278 D27 -1.39872 -0.00012 -0.03687 -0.02417 -0.06084 -1.45955 D28 0.67825 -0.00021 -0.04694 -0.02412 -0.07169 0.60656 D29 2.74150 -0.00003 -0.04047 -0.02133 -0.06263 2.67886 D30 1.73001 -0.00018 -0.03528 -0.03037 -0.06515 1.66486 D31 -2.47620 -0.00027 -0.04535 -0.03032 -0.07600 -2.55221 D32 -0.41296 -0.00010 -0.03888 -0.02754 -0.06695 -0.47990 D33 -0.01164 0.00001 -0.00051 0.00108 0.00049 -0.01115 D34 3.13788 0.00002 -0.00145 0.00226 0.00079 3.13867 D35 3.12695 0.00002 0.00038 0.00061 0.00090 3.12785 D36 -0.00670 0.00002 -0.00055 0.00179 0.00119 -0.00551 D37 1.03051 -0.00009 0.02342 0.00250 0.02455 1.05506 D38 -1.00142 -0.00011 0.01872 0.00049 0.01888 -0.98254 D39 -3.09871 -0.00016 0.02634 -0.00037 0.02516 -3.07355 D40 1.15254 -0.00018 0.02164 -0.00238 0.01949 1.17204 D41 -1.08055 0.00001 0.02506 0.00154 0.02598 -1.05456 D42 -3.11248 -0.00002 0.02036 -0.00047 0.02032 -3.09216 D43 -0.25479 0.00018 0.08539 0.03795 0.12338 -0.13141 D44 1.87941 0.00003 0.08294 0.03756 0.11989 1.99930 D45 -2.40766 0.00027 0.08038 0.03897 0.11938 -2.28827 D46 -0.52284 0.00014 -0.07095 -0.02589 -0.09610 -0.61894 D47 1.44088 -0.00033 -0.07016 -0.02835 -0.09905 1.34183 Item Value Threshold Converged? Maximum Force 0.001732 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.128019 0.001800 NO RMS Displacement 0.026410 0.001200 NO Predicted change in Energy=-7.452654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972573 -0.935028 -0.146690 2 6 0 -1.715798 -1.517914 0.030322 3 6 0 -0.583485 -0.711359 0.215351 4 6 0 -0.717968 0.692732 0.213430 5 6 0 -1.981561 1.266514 0.021547 6 6 0 -3.106623 0.456619 -0.151334 7 1 0 0.788491 -2.388515 0.152786 8 1 0 -3.848019 -1.567475 -0.287820 9 1 0 -1.615694 -2.601433 0.018168 10 6 0 0.765855 -1.309742 0.372329 11 6 0 0.467176 1.582001 0.435443 12 1 0 -2.091223 2.350274 0.004003 13 1 0 -4.085036 0.910546 -0.297110 14 1 0 0.670899 1.709657 1.520397 15 16 0 1.902980 -0.416926 -0.766508 16 8 0 1.712505 1.107074 -0.102743 17 8 0 1.345715 -0.523374 -2.110018 18 1 0 1.148652 -1.193887 1.402849 19 1 0 0.344332 2.579387 -0.035394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396629 0.000000 3 C 2.426695 1.402462 0.000000 4 C 2.804021 2.432313 1.410518 0.000000 5 C 2.420164 2.797095 2.429847 1.400968 0.000000 6 C 1.398096 2.422019 2.804436 2.427854 1.396990 7 H 4.043256 2.654130 2.167737 3.430332 4.587989 8 H 1.089179 2.156394 3.412228 3.893200 3.407472 9 H 2.155274 1.088202 2.162572 3.419878 3.885213 10 C 3.792841 2.513744 1.484393 2.497375 3.782650 11 C 4.301883 3.813001 2.532159 1.498218 2.503429 12 H 3.404804 3.886452 3.419289 2.162668 1.089435 13 H 2.160172 3.408507 3.892821 3.412513 2.157050 14 H 4.800878 4.281805 3.022903 2.161307 3.078712 15 S 4.942026 3.865575 2.689469 3.010147 4.306350 16 O 5.110975 4.319899 2.946090 2.485728 3.699593 17 O 4.761484 3.865622 3.027291 3.337082 4.337976 18 H 4.410508 3.192789 2.154828 2.908319 4.214238 19 H 4.833773 4.586538 3.428225 2.179418 2.671452 6 7 8 9 10 6 C 0.000000 7 H 4.833135 0.000000 8 H 2.159920 4.729214 0.000000 9 H 3.406360 2.417346 2.479107 0.000000 10 C 4.288397 1.101119 4.667982 2.732338 0.000000 11 C 3.792471 3.993512 5.391031 4.691865 2.907813 12 H 2.154320 5.547162 4.303515 4.974508 4.657711 13 H 1.088390 5.902328 2.489348 4.304771 5.376707 14 H 4.316765 4.321945 5.867696 5.105947 3.231695 15 S 5.122269 2.444249 5.884462 4.215312 1.840414 16 O 4.863069 3.624671 6.173077 4.984431 2.638719 17 O 4.961870 2.984884 5.602270 4.197315 2.667706 18 H 4.821517 1.766214 5.288162 3.397078 1.105409 19 H 4.053230 4.991267 5.902202 5.539447 3.933096 11 12 13 14 15 11 C 0.000000 12 H 2.705881 0.000000 13 H 4.659413 2.477655 0.000000 14 H 1.111271 3.215456 5.153720 0.000000 15 S 2.738965 4.919831 6.151329 3.357128 0.000000 16 O 1.437374 4.003159 5.804126 2.020552 1.673153 17 O 3.418159 4.953734 5.902188 4.315289 1.458388 18 H 3.017589 5.001463 5.891519 2.944934 2.424621 19 H 1.109755 2.446625 4.740552 1.812059 3.455691 16 17 18 19 16 O 0.000000 17 O 2.611905 0.000000 18 H 2.806984 3.581711 0.000000 19 H 2.011004 3.864448 4.117411 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 -2.813106 -0.912256 -0.153910 2 6 0 -1.600811 -1.416535 0.322133 3 6 0 -0.505704 -0.560842 0.510356 4 6 0 -0.631212 0.811268 0.208492 5 6 0 -1.848031 1.303513 -0.281160 6 6 0 -2.937835 0.447133 -0.455866 7 1 0 0.851318 -2.181875 0.989758 8 1 0 -3.660123 -1.582137 -0.295805 9 1 0 -1.505518 -2.478166 0.541322 10 6 0 0.801045 -1.081920 0.983967 11 6 0 0.510909 1.756671 0.423968 12 1 0 -1.948256 2.359263 -0.530589 13 1 0 -3.880407 0.838284 -0.834218 14 1 0 0.547997 2.101479 1.479740 15 16 0 2.102571 -0.403361 -0.126308 16 8 0 1.821147 1.216466 0.184181 17 8 0 1.755462 -0.787489 -1.489706 18 1 0 1.023339 -0.754893 2.016230 19 1 0 0.466118 2.637810 -0.249192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608597 0.7935819 0.6650995 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 344.7705546153 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004487 -0.000464 0.001482 Ang= -0.54 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) = -0.770809833235E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9978 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 0.000212811 -0.000644957 0.000067881 2 6 -0.000668201 -0.000240457 0.000017342 3 6 -0.000211840 0.000842596 0.000343392 4 6 0.000007263 -0.001670600 0.000048260 5 6 -0.000754637 0.000159936 0.000049629 6 6 0.000144440 0.000657483 -0.000007737 7 1 -0.000371057 -0.000930801 -0.000339404 8 1 -0.000024246 0.000062846 -0.000007506 9 1 0.000065398 -0.000099026 0.000031664 10 6 0.001036045 0.001233361 -0.001083805 11 6 0.002337946 0.000786134 -0.000077021 12 1 0.000054158 0.000067449 -0.000005329 13 1 -0.000026195 -0.000055127 -0.000001052 14 1 -0.000404973 0.000194494 -0.000133188 15 16 0.000348926 -0.000073757 0.000383799 16 8 -0.001142538 -0.000184509 0.000150479 17 8 0.000021693 -0.000063034 0.000317134 18 1 -0.000330076 -0.000041505 0.000294364 19 1 -0.000294917 -0.000000525 -0.000048903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337946 RMS 0.000576505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151367 RMS 0.000269545 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.10D-04 DEPred=-7.45D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.6800D+00 9.2793D-01 Trust test= 1.48D+00 RLast= 3.09D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00655 0.01477 0.01526 0.01669 Eigenvalues --- 0.02075 0.02090 0.02104 0.02117 0.02119 Eigenvalues --- 0.02130 0.04456 0.05580 0.06802 0.07180 Eigenvalues --- 0.07600 0.10127 0.10904 0.11568 0.12097 Eigenvalues --- 0.12934 0.15997 0.15999 0.16013 0.16032 Eigenvalues --- 0.17335 0.20501 0.21999 0.22128 0.22697 Eigenvalues --- 0.23925 0.24530 0.27070 0.32071 0.32512 Eigenvalues --- 0.32835 0.33491 0.34602 0.34883 0.34899 Eigenvalues --- 0.34996 0.35064 0.35215 0.38807 0.41492 Eigenvalues --- 0.42445 0.44952 0.45790 0.46695 0.52150 Eigenvalues --- 0.86385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.77709333D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37378 -0.16674 -0.31384 0.01254 0.09426 Iteration 1 RMS(Cart)= 0.02768459 RMS(Int)= 0.00059783 Iteration 2 RMS(Cart)= 0.00071983 RMS(Int)= 0.00014294 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00014294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63925 -0.00018 -0.00039 -0.00037 -0.00073 2.63851 R2 2.64202 0.00054 -0.00024 0.00072 0.00052 2.64253 R3 2.05825 -0.00002 0.00004 -0.00010 -0.00007 2.05818 R4 2.65027 0.00056 0.00073 0.00126 0.00198 2.65225 R5 2.05640 0.00010 0.00019 0.00020 0.00040 2.05680 R6 2.66549 -0.00061 -0.00062 -0.00011 -0.00098 2.66451 R7 2.80510 0.00021 -0.00164 0.00175 0.00013 2.80522 R8 2.64745 0.00062 0.00080 0.00153 0.00230 2.64975 R9 2.83122 0.00115 -0.00209 0.00358 0.00125 2.83248 R10 2.63993 -0.00015 -0.00031 -0.00041 -0.00071 2.63922 R11 2.05873 0.00006 0.00007 0.00017 0.00024 2.05898 R12 2.05676 0.00000 -0.00004 -0.00001 -0.00005 2.05671 R13 2.08081 0.00097 -0.00149 0.00218 0.00069 2.08150 R14 3.47788 -0.00040 0.00224 -0.00132 0.00103 3.47891 R15 2.08892 0.00016 -0.00170 0.00082 -0.00089 2.08803 R16 2.10000 -0.00018 0.00108 -0.00035 0.00073 2.10073 R17 2.71624 -0.00073 0.00127 -0.00336 -0.00207 2.71417 R18 2.09713 0.00005 0.00005 0.00020 0.00025 2.09739 R19 3.16180 -0.00002 -0.00759 -0.00116 -0.00851 3.15329 R20 2.75595 -0.00030 0.00232 -0.00051 0.00181 2.75777 A1 2.09685 -0.00004 -0.00057 -0.00022 -0.00079 2.09606 A2 2.09135 0.00009 -0.00011 0.00047 0.00035 2.09170 A3 2.09496 -0.00005 0.00069 -0.00025 0.00044 2.09540 A4 2.09813 -0.00009 0.00150 0.00036 0.00181 2.09994 A5 2.09084 0.00011 -0.00067 0.00003 -0.00061 2.09023 A6 2.09420 -0.00001 -0.00083 -0.00038 -0.00119 2.09301 A7 2.08900 0.00019 -0.00103 0.00002 -0.00101 2.08799 A8 2.11302 0.00009 -0.00342 -0.00260 -0.00584 2.10718 A9 2.08070 -0.00028 0.00458 0.00261 0.00699 2.08769 A10 2.08734 -0.00004 -0.00043 -0.00067 -0.00097 2.08637 A11 2.11207 0.00022 0.00538 0.00499 0.00991 2.12198 A12 2.08365 -0.00018 -0.00496 -0.00427 -0.00890 2.07476 A13 2.10121 -0.00003 0.00116 0.00052 0.00160 2.10280 A14 2.09488 -0.00004 -0.00024 -0.00045 -0.00065 2.09424 A15 2.08709 0.00008 -0.00092 -0.00007 -0.00095 2.08614 A16 2.09375 0.00002 -0.00059 -0.00002 -0.00063 2.09312 A17 2.09645 -0.00007 0.00073 -0.00031 0.00043 2.09688 A18 2.09296 0.00006 -0.00014 0.00033 0.00020 2.09316 A19 1.97419 -0.00030 0.00134 -0.00292 -0.00173 1.97246 A20 1.87617 0.00053 0.00080 0.00551 0.00669 1.88286 A21 1.95102 -0.00051 0.00350 -0.00454 -0.00109 1.94993 A22 1.91686 0.00010 -0.00571 0.00186 -0.00394 1.91291 A23 1.85609 0.00016 0.00243 -0.00027 0.00213 1.85822 A24 1.88816 0.00004 -0.00272 0.00045 -0.00238 1.88578 A25 1.93679 -0.00016 0.00277 -0.00172 0.00105 1.93784 A26 2.01944 -0.00023 0.00171 0.00313 0.00449 2.02393 A27 1.96386 -0.00021 0.00016 -0.00310 -0.00279 1.96106 A28 1.81799 0.00025 -0.00714 -0.00062 -0.00755 1.81044 A29 1.90845 -0.00001 0.00170 -0.00055 0.00111 1.90956 A30 1.80699 0.00042 0.00024 0.00321 0.00347 1.81047 A31 1.69718 -0.00007 0.00008 -0.00174 -0.00090 1.69628 A32 1.87397 -0.00033 -0.00233 -0.00053 -0.00297 1.87100 A33 1.96974 -0.00007 0.00356 0.00188 0.00526 1.97500 A34 2.15092 0.00044 0.00103 0.00362 0.00493 2.15585 D1 0.00921 0.00003 -0.00134 0.00085 -0.00049 0.00872 D2 -3.12572 0.00002 -0.00120 -0.00002 -0.00125 -3.12697 D3 -3.13940 0.00000 -0.00082 0.00006 -0.00076 -3.14016 D4 0.00885 0.00000 -0.00068 -0.00081 -0.00151 0.00734 D5 -0.00013 -0.00003 0.00178 -0.00076 0.00104 0.00091 D6 3.13321 -0.00002 0.00239 -0.00102 0.00138 3.13459 D7 -3.13469 0.00000 0.00127 0.00003 0.00130 -3.13338 D8 -0.00134 0.00001 0.00188 -0.00023 0.00164 0.00030 D9 -0.00703 0.00000 -0.00091 0.00011 -0.00084 -0.00787 D10 -3.11546 0.00005 -0.00527 -0.00094 -0.00627 -3.12173 D11 3.12789 0.00001 -0.00105 0.00098 -0.00007 3.12781 D12 0.01946 0.00006 -0.00541 -0.00006 -0.00551 0.01395 D13 -0.00415 -0.00004 0.00271 -0.00115 0.00162 -0.00252 D14 3.12023 0.00001 0.00227 0.00219 0.00455 3.12478 D15 3.10490 -0.00008 0.00680 -0.00022 0.00675 3.11165 D16 -0.05391 -0.00003 0.00636 0.00312 0.00968 -0.04423 D17 0.17559 -0.00009 0.02124 0.01005 0.03132 0.20691 D18 2.29467 0.00021 0.01542 0.01437 0.02990 2.32458 D19 -1.91893 0.00029 0.01473 0.01575 0.03056 -1.88837 D20 -2.93299 -0.00005 0.01702 0.00906 0.02604 -2.90695 D21 -0.81391 0.00025 0.01121 0.01337 0.02462 -0.78929 D22 1.25567 0.00033 0.01051 0.01476 0.02528 1.28095 D23 0.01325 0.00004 -0.00228 0.00125 -0.00108 0.01216 D24 -3.12574 0.00003 -0.00315 0.00178 -0.00139 -3.12714 D25 -3.11142 -0.00002 -0.00195 -0.00213 -0.00411 -3.11553 D26 0.03278 -0.00002 -0.00282 -0.00159 -0.00442 0.02835 D27 -1.45955 -0.00034 -0.02616 -0.03425 -0.06029 -1.51984 D28 0.60656 -0.00029 -0.03226 -0.03419 -0.06626 0.54030 D29 2.67886 -0.00006 -0.03050 -0.03001 -0.06049 2.61837 D30 1.66486 -0.00028 -0.02656 -0.03088 -0.05731 1.60756 D31 -2.55221 -0.00024 -0.03266 -0.03082 -0.06328 -2.61549 D32 -0.47990 -0.00001 -0.03090 -0.02665 -0.05751 -0.53741 D33 -0.01115 -0.00001 0.00005 -0.00030 -0.00025 -0.01140 D34 3.13867 -0.00001 -0.00057 -0.00004 -0.00058 3.13809 D35 3.12785 0.00000 0.00092 -0.00083 0.00006 3.12791 D36 -0.00551 -0.00001 0.00031 -0.00057 -0.00027 -0.00578 D37 1.05506 -0.00036 -0.00569 -0.00497 -0.01063 1.04442 D38 -0.98254 -0.00015 -0.00887 -0.00614 -0.01510 -0.99763 D39 -3.07355 -0.00033 -0.00714 -0.00388 -0.01092 -3.08447 D40 1.17204 -0.00012 -0.01032 -0.00505 -0.01538 1.15666 D41 -1.05456 -0.00006 -0.00893 -0.00295 -0.01181 -1.06637 D42 -3.09216 0.00014 -0.01210 -0.00412 -0.01627 -3.10843 D43 -0.13141 0.00008 0.03982 0.04522 0.08518 -0.04623 D44 1.99930 -0.00007 0.03910 0.04448 0.08369 2.08299 D45 -2.28827 0.00017 0.03831 0.04488 0.08339 -2.20489 D46 -0.61894 0.00039 -0.02177 -0.02555 -0.04750 -0.66644 D47 1.34183 -0.00004 -0.02330 -0.02644 -0.04969 1.29214 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.125031 0.001800 NO RMS Displacement 0.027685 0.001200 NO Predicted change in Energy=-6.566282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976327 -0.935222 -0.137906 2 6 0 -1.718586 -1.518115 0.028871 3 6 0 -0.582936 -0.713262 0.208722 4 6 0 -0.716457 0.690400 0.210769 5 6 0 -1.982808 1.264645 0.029887 6 6 0 -3.109755 0.456766 -0.137016 7 1 0 0.779807 -2.395253 0.112727 8 1 0 -3.852656 -1.567152 -0.275558 9 1 0 -1.619051 -2.601859 0.013626 10 6 0 0.762090 -1.322442 0.361781 11 6 0 0.463366 1.590820 0.420310 12 1 0 -2.092440 2.348600 0.016695 13 1 0 -4.088864 0.912024 -0.273479 14 1 0 0.640594 1.770732 1.502902 15 16 0 1.923081 -0.413294 -0.740342 16 8 0 1.725067 1.094654 -0.053849 17 8 0 1.389597 -0.501370 -2.095823 18 1 0 1.134964 -1.235296 1.398248 19 1 0 0.349938 2.563775 -0.101557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396241 0.000000 3 C 2.428526 1.403509 0.000000 4 C 2.805572 2.432054 1.409999 0.000000 5 C 2.419638 2.795276 2.429762 1.402185 0.000000 6 C 1.398369 2.421368 2.805944 2.429695 1.396616 7 H 4.037703 2.649221 2.166882 3.430695 4.586257 8 H 1.089144 2.156232 3.413902 3.894714 3.407154 9 H 2.154725 1.088413 2.162960 3.419431 3.883612 10 C 3.791488 2.510552 1.484459 2.502086 3.786507 11 C 4.303950 3.818327 2.539353 1.498882 2.498517 12 H 3.404210 3.884765 3.419134 2.163475 1.089565 13 H 2.160657 3.408109 3.894304 3.414197 2.156813 14 H 4.805887 4.307552 3.056493 2.162940 3.050924 15 S 4.963823 3.882533 2.696447 3.014948 4.320267 16 O 5.121579 4.323442 2.943532 2.488872 3.712715 17 O 4.804473 3.899859 3.040841 3.343074 4.360111 18 H 4.399151 3.177724 2.153757 2.923383 4.224053 19 H 4.827871 4.577950 3.421330 2.178137 2.673335 6 7 8 9 10 6 C 0.000000 7 H 4.829604 0.000000 8 H 2.160403 4.721888 0.000000 9 H 3.405889 2.409777 2.478556 0.000000 10 C 4.290171 1.101483 4.664972 2.725427 0.000000 11 C 3.789972 4.010427 5.393057 4.698980 2.929122 12 H 2.153507 5.546455 4.303125 4.973043 4.663043 13 H 1.088364 5.898406 2.490404 4.304623 5.378489 14 H 4.298948 4.394018 5.873132 5.142323 3.299188 15 S 5.143000 2.441918 5.908177 4.231429 1.840958 16 O 4.877431 3.619491 6.184283 4.985167 2.634848 17 O 4.999912 2.972596 5.650705 4.232469 2.666035 18 H 4.820556 1.767540 5.271443 3.371835 1.104940 19 H 4.050953 4.982235 5.895475 5.529373 3.935382 11 12 13 14 15 11 C 0.000000 12 H 2.696161 0.000000 13 H 4.654558 2.476622 0.000000 14 H 1.111657 3.164209 5.124517 0.000000 15 S 2.737582 4.932097 6.173971 3.383324 0.000000 16 O 1.436279 4.018796 5.820944 2.014110 1.668648 17 O 3.400896 4.970880 5.944086 4.321374 1.459347 18 H 3.065019 5.016886 5.890164 3.048206 2.422887 19 H 1.109888 2.454688 4.739282 1.813198 3.427210 16 17 18 19 16 O 0.000000 17 O 2.613329 0.000000 18 H 2.808109 3.579388 0.000000 19 H 2.012852 3.801724 4.159162 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 -2.824841 -0.910268 -0.153699 2 6 0 -1.609445 -1.419895 0.307367 3 6 0 -0.509066 -0.568701 0.493026 4 6 0 -0.633647 0.805331 0.202140 5 6 0 -1.855494 1.303547 -0.272193 6 6 0 -2.949223 0.452093 -0.443421 7 1 0 0.843403 -2.204676 0.928676 8 1 0 -3.674183 -1.577531 -0.293753 9 1 0 -1.514728 -2.483488 0.518179 10 6 0 0.794539 -1.104689 0.958807 11 6 0 0.506492 1.757051 0.404523 12 1 0 -1.955939 2.361611 -0.512113 13 1 0 -3.894367 0.849006 -0.809067 14 1 0 0.520739 2.146898 1.445484 15 16 0 2.112357 -0.398280 -0.115191 16 8 0 1.822179 1.208750 0.227793 17 8 0 1.787205 -0.759240 -1.491300 18 1 0 1.008617 -0.810096 2.002012 19 1 0 0.477789 2.607868 -0.307613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9723038 0.7884252 0.6604060 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 344.5616667632 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004147 0.001419 -0.000453 Ang= -0.50 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) = -0.771731537877E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9978 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 0.000362609 -0.000601582 0.000020822 2 6 -0.000523541 -0.000113117 0.000053060 3 6 -0.000459246 0.000831956 0.000332914 4 6 -0.000212034 -0.001445814 -0.000134958 5 6 -0.000567365 -0.000032664 0.000088122 6 6 0.000320794 0.000651253 0.000038140 7 1 -0.000419178 -0.000898763 -0.000175558 8 1 -0.000032758 0.000091627 0.000025605 9 1 0.000068011 -0.000026331 0.000031113 10 6 0.001440491 0.001639600 -0.001542963 11 6 0.002064048 0.000416373 0.000231205 12 1 0.000097698 0.000017359 -0.000002010 13 1 -0.000031370 -0.000083856 -0.000014514 14 1 -0.000593845 0.000193493 -0.000179077 15 16 -0.000234082 -0.001517916 -0.000359634 16 8 -0.000727736 0.000688785 0.000243654 17 8 0.000226169 0.000205637 0.000803149 18 1 -0.000335605 -0.000062104 0.000550786 19 1 -0.000443061 0.000046064 -0.000009858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064048 RMS 0.000632743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908321 RMS 0.000281411 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -9.22D-05 DEPred=-6.57D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 2.6800D+00 7.0319D-01 Trust test= 1.40D+00 RLast= 2.34D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00560 0.01479 0.01522 0.01669 Eigenvalues --- 0.02076 0.02090 0.02104 0.02118 0.02119 Eigenvalues --- 0.02131 0.04465 0.05517 0.06892 0.07241 Eigenvalues --- 0.07543 0.10232 0.10911 0.12107 0.12201 Eigenvalues --- 0.12884 0.15998 0.15999 0.16014 0.16050 Eigenvalues --- 0.17655 0.20348 0.21970 0.22005 0.22701 Eigenvalues --- 0.23954 0.24533 0.26645 0.32009 0.32598 Eigenvalues --- 0.32827 0.33435 0.34257 0.34879 0.34901 Eigenvalues --- 0.34996 0.35025 0.36524 0.40205 0.41525 Eigenvalues --- 0.42440 0.44308 0.45789 0.46393 0.52288 Eigenvalues --- 0.87237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.84390416D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61913 -1.18826 -0.81640 0.36671 0.01882 Iteration 1 RMS(Cart)= 0.05818889 RMS(Int)= 0.00294111 Iteration 2 RMS(Cart)= 0.00337657 RMS(Int)= 0.00098001 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00097999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63851 -0.00034 -0.00197 -0.00038 -0.00212 2.63640 R2 2.64253 0.00039 0.00110 0.00029 0.00177 2.64431 R3 2.05818 -0.00003 -0.00031 -0.00001 -0.00032 2.05786 R4 2.65225 0.00024 0.00253 0.00036 0.00274 2.65499 R5 2.05680 0.00003 0.00064 -0.00016 0.00048 2.05728 R6 2.66451 -0.00081 -0.00315 -0.00094 -0.00457 2.65994 R7 2.80522 0.00017 0.00159 -0.00032 0.00180 2.80702 R8 2.64975 0.00021 0.00281 0.00052 0.00310 2.65284 R9 2.83248 0.00082 0.00379 -0.00036 0.00279 2.83527 R10 2.63922 -0.00034 -0.00186 -0.00063 -0.00234 2.63688 R11 2.05898 0.00001 0.00033 -0.00007 0.00027 2.05925 R12 2.05671 -0.00001 -0.00021 0.00008 -0.00013 2.05658 R13 2.08150 0.00091 0.00295 0.00040 0.00336 2.08486 R14 3.47891 -0.00081 -0.00187 -0.00799 -0.00932 3.46958 R15 2.08803 0.00040 0.00001 0.00119 0.00120 2.08923 R16 2.10073 -0.00024 0.00122 -0.00087 0.00035 2.10108 R17 2.71417 -0.00032 -0.00427 -0.00078 -0.00560 2.70858 R18 2.09739 0.00009 0.00078 0.00004 0.00082 2.09820 R19 3.15329 0.00087 -0.01430 0.00378 -0.01048 3.14281 R20 2.75777 -0.00084 0.00173 -0.00070 0.00103 2.75880 A1 2.09606 -0.00005 -0.00134 -0.00014 -0.00133 2.09473 A2 2.09170 0.00012 0.00048 0.00098 0.00138 2.09309 A3 2.09540 -0.00007 0.00086 -0.00083 -0.00005 2.09535 A4 2.09994 -0.00012 0.00223 0.00022 0.00206 2.10200 A5 2.09023 0.00013 -0.00074 0.00045 -0.00011 2.09012 A6 2.09301 -0.00001 -0.00148 -0.00066 -0.00195 2.09106 A7 2.08799 0.00020 -0.00078 -0.00011 -0.00080 2.08719 A8 2.10718 -0.00006 -0.00839 -0.00277 -0.00951 2.09767 A9 2.08769 -0.00014 0.00942 0.00293 0.01053 2.09821 A10 2.08637 0.00003 -0.00147 -0.00003 -0.00086 2.08551 A11 2.12198 0.00020 0.01547 0.00394 0.01645 2.13843 A12 2.07476 -0.00023 -0.01398 -0.00390 -0.01557 2.05919 A13 2.10280 -0.00005 0.00218 0.00021 0.00183 2.10464 A14 2.09424 -0.00008 -0.00101 -0.00073 -0.00146 2.09278 A15 2.08614 0.00013 -0.00118 0.00052 -0.00038 2.08577 A16 2.09312 0.00000 -0.00080 -0.00014 -0.00089 2.09224 A17 2.09688 -0.00009 0.00068 -0.00079 -0.00014 2.09674 A18 2.09316 0.00009 0.00012 0.00094 0.00103 2.09419 A19 1.97246 -0.00041 -0.00537 -0.00215 -0.00704 1.96542 A20 1.88286 0.00053 0.01164 0.00370 0.01519 1.89804 A21 1.94993 -0.00050 -0.00504 -0.00285 -0.00829 1.94164 A22 1.91291 0.00013 -0.00306 0.00182 -0.00086 1.91205 A23 1.85822 0.00010 0.00316 -0.00145 0.00173 1.85995 A24 1.88578 0.00017 -0.00167 0.00106 -0.00086 1.88492 A25 1.93784 -0.00031 -0.00040 -0.00177 -0.00111 1.93673 A26 2.02393 -0.00013 0.00605 0.00247 0.00369 2.02762 A27 1.96106 -0.00035 -0.00693 -0.00334 -0.00923 1.95184 A28 1.81044 0.00039 -0.00846 -0.00058 -0.00742 1.80302 A29 1.90956 0.00001 0.00060 0.00007 0.00040 1.90996 A30 1.81047 0.00049 0.00941 0.00361 0.01456 1.82503 A31 1.69628 -0.00011 -0.00693 -0.00067 -0.00980 1.68648 A32 1.87100 -0.00010 -0.00334 0.00242 -0.00056 1.87044 A33 1.97500 -0.00021 0.01029 -0.00280 0.00751 1.98251 A34 2.15585 0.00007 0.00755 -0.00171 0.00029 2.15614 D1 0.00872 0.00001 -0.00201 0.00029 -0.00169 0.00703 D2 -3.12697 0.00003 -0.00207 -0.00134 -0.00347 -3.13045 D3 -3.14016 0.00000 -0.00242 0.00220 -0.00017 -3.14033 D4 0.00734 0.00002 -0.00248 0.00057 -0.00196 0.00538 D5 0.00091 -0.00003 0.00178 -0.00061 0.00122 0.00214 D6 3.13459 -0.00001 0.00158 0.00095 0.00252 3.13711 D7 -3.13338 -0.00003 0.00219 -0.00253 -0.00030 -3.13368 D8 0.00030 -0.00001 0.00199 -0.00097 0.00100 0.00130 D9 -0.00787 0.00004 0.00011 0.00006 0.00004 -0.00783 D10 -3.12173 0.00009 -0.00952 -0.00203 -0.01171 -3.13344 D11 3.12781 0.00002 0.00018 0.00170 0.00183 3.12964 D12 0.01395 0.00007 -0.00946 -0.00039 -0.00992 0.00403 D13 -0.00252 -0.00006 0.00200 -0.00010 0.00205 -0.00047 D14 3.12478 -0.00009 0.00320 0.00010 0.00376 3.12854 D15 3.11165 -0.00011 0.01120 0.00188 0.01348 3.12513 D16 -0.04423 -0.00014 0.01240 0.00208 0.01519 -0.02903 D17 0.20691 -0.00021 0.04818 0.00910 0.05742 0.26433 D18 2.32458 0.00006 0.04897 0.01259 0.06236 2.38694 D19 -1.88837 0.00031 0.05130 0.01456 0.06596 -1.82241 D20 -2.90695 -0.00017 0.03873 0.00706 0.04578 -2.86118 D21 -0.78929 0.00010 0.03952 0.01055 0.05071 -0.73857 D22 1.28095 0.00035 0.04184 0.01252 0.05432 1.33527 D23 0.01216 0.00004 -0.00224 -0.00022 -0.00252 0.00964 D24 -3.12714 0.00002 -0.00204 -0.00068 -0.00269 -3.12983 D25 -3.11553 0.00006 -0.00362 -0.00048 -0.00442 -3.11995 D26 0.02835 0.00004 -0.00342 -0.00094 -0.00459 0.02377 D27 -1.51984 -0.00039 -0.10495 -0.02916 -0.13362 -1.65346 D28 0.54030 -0.00020 -0.11216 -0.02954 -0.14164 0.39866 D29 2.61837 0.00009 -0.10047 -0.02551 -0.12671 2.49166 D30 1.60756 -0.00041 -0.10367 -0.02893 -0.13182 1.47574 D31 -2.61549 -0.00022 -0.11088 -0.02931 -0.13984 -2.75533 D32 -0.53741 0.00006 -0.09919 -0.02528 -0.12491 -0.66233 D33 -0.01140 0.00001 0.00035 0.00058 0.00089 -0.01051 D34 3.13809 -0.00001 0.00055 -0.00097 -0.00040 3.13769 D35 3.12791 0.00003 0.00015 0.00104 0.00106 3.12897 D36 -0.00578 0.00001 0.00035 -0.00052 -0.00023 -0.00601 D37 1.04442 -0.00024 -0.00952 -0.00230 -0.01307 1.03135 D38 -0.99763 0.00006 -0.01686 0.00030 -0.01706 -1.01469 D39 -3.08447 -0.00033 -0.01054 -0.00145 -0.01251 -3.09698 D40 1.15666 -0.00003 -0.01788 0.00116 -0.01650 1.14016 D41 -1.06637 -0.00005 -0.00924 -0.00161 -0.01139 -1.07776 D42 -3.10843 0.00026 -0.01658 0.00099 -0.01537 -3.12380 D43 -0.04623 0.00005 0.15288 0.03995 0.19280 0.14657 D44 2.08299 -0.00013 0.14976 0.03876 0.18818 2.27118 D45 -2.20489 0.00021 0.15095 0.03998 0.19126 -2.01362 D46 -0.66644 0.00030 -0.09174 -0.02436 -0.11561 -0.78205 D47 1.29214 0.00007 -0.09583 -0.02284 -0.11900 1.17314 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.252228 0.001800 NO RMS Displacement 0.057937 0.001200 NO Predicted change in Energy=-6.142206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982436 -0.935849 -0.118334 2 6 0 -1.723489 -1.519291 0.026603 3 6 0 -0.582027 -0.717012 0.191917 4 6 0 -0.712970 0.684433 0.201327 5 6 0 -1.983354 1.260890 0.044673 6 6 0 -3.113790 0.457242 -0.108116 7 1 0 0.763175 -2.404958 0.033739 8 1 0 -3.861766 -1.565654 -0.244785 9 1 0 -1.624935 -2.603321 0.007581 10 6 0 0.757032 -1.343748 0.335363 11 6 0 0.458478 1.602802 0.389442 12 1 0 -2.091121 2.345244 0.039896 13 1 0 -4.094428 0.914429 -0.225210 14 1 0 0.568802 1.893373 1.456959 15 16 0 1.959717 -0.407109 -0.687987 16 8 0 1.744592 1.062640 0.059993 17 8 0 1.472176 -0.439427 -2.063685 18 1 0 1.103830 -1.312239 1.384664 19 1 0 0.371141 2.516706 -0.235031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395120 0.000000 3 C 2.430249 1.404960 0.000000 4 C 2.806773 2.430653 1.407580 0.000000 5 C 2.418760 2.792358 2.428476 1.403823 0.000000 6 C 1.399308 2.420283 2.806905 2.431318 1.395378 7 H 4.026290 2.639688 2.164198 3.428036 4.580610 8 H 1.088975 2.155930 3.415785 3.895744 3.406108 9 H 2.153863 1.088667 2.163284 3.417388 3.880975 10 C 3.788911 2.505819 1.485414 2.508463 3.791880 11 C 4.306098 3.826237 2.550138 1.500360 2.489642 12 H 3.403682 3.882005 3.417292 2.164175 1.089706 13 H 2.161360 3.407016 3.895197 3.416005 2.156271 14 H 4.805969 4.352791 3.120713 2.163582 2.984642 15 S 5.002894 3.913258 2.707533 3.020861 4.343596 16 O 5.135227 4.323779 2.932188 2.490508 3.733246 17 O 4.886143 3.968335 3.063421 3.341886 4.390551 18 H 4.370154 3.143395 2.149198 2.947498 4.236423 19 H 4.814586 4.554690 3.398198 2.173231 2.683088 6 7 8 9 10 6 C 0.000000 7 H 4.821118 0.000000 8 H 2.161078 4.708725 0.000000 9 H 3.405455 2.396477 2.478680 0.000000 10 C 4.292261 1.103260 4.660377 2.714356 0.000000 11 C 3.784306 4.035035 5.394986 4.709341 2.962130 12 H 2.152280 5.541793 4.302482 4.970580 4.669897 13 H 1.088293 5.889117 2.491049 4.304318 5.380546 14 H 4.251284 4.531996 5.872881 5.208976 3.431087 15 S 5.179172 2.438032 5.952169 4.261090 1.836025 16 O 4.898841 3.603902 6.199361 4.979532 2.615685 17 O 5.065506 2.960605 5.746975 4.308674 2.661702 18 H 4.811213 1.770616 5.232253 3.318043 1.105574 19 H 4.049969 4.944563 5.880754 5.500714 3.921399 11 12 13 14 15 11 C 0.000000 12 H 2.678406 0.000000 13 H 4.645494 2.476036 0.000000 14 H 1.111843 3.047531 5.053092 0.000000 15 S 2.730259 4.951217 6.213960 3.439136 0.000000 16 O 1.433318 4.044524 5.847860 2.006019 1.663105 17 O 3.349046 4.987638 6.016644 4.318909 1.459892 18 H 3.147127 5.039176 5.879765 3.250758 2.418198 19 H 1.110322 2.483490 4.744334 1.813957 3.358190 16 17 18 19 16 O 0.000000 17 O 2.615420 0.000000 18 H 2.793811 3.576114 0.000000 19 H 2.021809 3.646228 4.221500 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 -2.847371 -0.903604 -0.149878 2 6 0 -1.626732 -1.425798 0.278742 3 6 0 -0.515111 -0.584725 0.454263 4 6 0 -0.635750 0.791715 0.185674 5 6 0 -1.866070 1.304667 -0.254681 6 6 0 -2.968594 0.464768 -0.416196 7 1 0 0.826418 -2.246441 0.804623 8 1 0 -3.703930 -1.562926 -0.282042 9 1 0 -1.534430 -2.492700 0.474688 10 6 0 0.784699 -1.148181 0.900879 11 6 0 0.503115 1.751653 0.366192 12 1 0 -1.964060 2.367331 -0.475144 13 1 0 -3.918768 0.873428 -0.754646 14 1 0 0.460704 2.235728 1.366226 15 16 0 2.129052 -0.392529 -0.095463 16 8 0 1.819263 1.185258 0.329431 17 8 0 1.844460 -0.686844 -1.496774 18 1 0 0.977013 -0.917442 1.964866 19 1 0 0.513322 2.533213 -0.422398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9997127 0.7795265 0.6530825 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 344.3566353124 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009669 0.002601 -0.000497 Ang= -1.15 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) = -0.773087380629E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9978 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 0.000240102 -0.000233833 0.000020129 2 6 -0.000386088 -0.000224094 0.000035626 3 6 -0.000228526 0.000080466 0.000265258 4 6 -0.000532684 -0.000365992 0.000140037 5 6 -0.000505102 0.000041638 -0.000000722 6 6 0.000190186 0.000243572 0.000009615 7 1 -0.000198258 -0.000426612 0.000075997 8 1 -0.000053347 0.000077878 0.000013515 9 1 0.000025013 0.000043049 -0.000005466 10 6 0.000555692 0.000416677 -0.001148070 11 6 0.000841383 0.000138230 0.000159790 12 1 0.000080295 -0.000015249 0.000004029 13 1 -0.000052491 -0.000088930 -0.000038221 14 1 -0.000231735 0.000125975 -0.000191468 15 16 0.000284263 -0.003445381 -0.001133129 16 8 0.000162384 0.003186832 0.000821576 17 8 0.000124969 0.000619417 0.000525080 18 1 -0.000129218 -0.000206066 0.000520167 19 1 -0.000186839 0.000032422 -0.000073742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445381 RMS 0.000716812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979531 RMS 0.000377268 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.36D-04 DEPred=-6.14D-05 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 2.6800D+00 1.5481D+00 Trust test= 2.21D+00 RLast= 5.16D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00560 0.01481 0.01508 0.01669 Eigenvalues --- 0.02076 0.02091 0.02104 0.02118 0.02119 Eigenvalues --- 0.02132 0.04457 0.05430 0.06874 0.07171 Eigenvalues --- 0.07622 0.10077 0.11000 0.11947 0.12175 Eigenvalues --- 0.12839 0.15999 0.16000 0.16014 0.16019 Eigenvalues --- 0.17652 0.20185 0.21996 0.22072 0.22697 Eigenvalues --- 0.24292 0.24555 0.26417 0.31937 0.32583 Eigenvalues --- 0.32823 0.33446 0.33944 0.34878 0.34900 Eigenvalues --- 0.34996 0.35017 0.37284 0.39365 0.41485 Eigenvalues --- 0.43911 0.44757 0.45815 0.46138 0.55488 Eigenvalues --- 0.87083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.69835913D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33365 0.58599 -1.27578 0.37395 -0.01781 Iteration 1 RMS(Cart)= 0.05389049 RMS(Int)= 0.00241343 Iteration 2 RMS(Cart)= 0.00262165 RMS(Int)= 0.00109408 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00109407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63640 -0.00020 -0.00106 -0.00163 -0.00240 2.63399 R2 2.64431 0.00010 0.00131 -0.00018 0.00159 2.64590 R3 2.05786 0.00000 -0.00009 -0.00020 -0.00029 2.05757 R4 2.65499 0.00026 0.00291 -0.00014 0.00259 2.65758 R5 2.05728 -0.00004 0.00049 -0.00029 0.00020 2.05748 R6 2.65994 0.00025 -0.00188 -0.00147 -0.00414 2.65580 R7 2.80702 0.00033 0.00101 0.00070 0.00228 2.80931 R8 2.65284 0.00030 0.00325 -0.00026 0.00270 2.65554 R9 2.83527 0.00100 0.00268 0.00177 0.00355 2.83882 R10 2.63688 -0.00013 -0.00116 -0.00146 -0.00243 2.63445 R11 2.05925 -0.00002 0.00031 -0.00025 0.00006 2.05931 R12 2.05658 0.00001 -0.00002 -0.00009 -0.00012 2.05646 R13 2.08486 0.00039 0.00239 0.00085 0.00324 2.08810 R14 3.46958 0.00005 -0.00231 -0.00526 -0.00683 3.46275 R15 2.08923 0.00045 -0.00034 0.00221 0.00187 2.09110 R16 2.10108 -0.00017 0.00017 -0.00027 -0.00011 2.10097 R17 2.70858 0.00029 -0.00450 -0.00095 -0.00603 2.70255 R18 2.09820 0.00008 0.00042 0.00042 0.00084 2.09905 R19 3.14281 0.00298 -0.00719 0.00636 -0.00057 3.14224 R20 2.75880 -0.00055 0.00144 -0.00076 0.00068 2.75948 A1 2.09473 0.00006 -0.00085 -0.00021 -0.00089 2.09384 A2 2.09309 0.00006 0.00096 0.00064 0.00152 2.09460 A3 2.09535 -0.00013 -0.00011 -0.00043 -0.00062 2.09473 A4 2.10200 -0.00004 0.00189 0.00014 0.00154 2.10354 A5 2.09012 0.00005 -0.00025 0.00011 0.00010 2.09022 A6 2.09106 -0.00001 -0.00163 -0.00026 -0.00164 2.08942 A7 2.08719 0.00003 -0.00111 0.00017 -0.00079 2.08640 A8 2.09767 -0.00021 -0.00743 -0.00289 -0.00828 2.08939 A9 2.09821 0.00018 0.00870 0.00277 0.00917 2.10738 A10 2.08551 -0.00014 -0.00083 -0.00039 -0.00040 2.08511 A11 2.13843 0.00024 0.01143 0.00417 0.01187 2.15030 A12 2.05919 -0.00010 -0.01053 -0.00377 -0.01142 2.04776 A13 2.10464 0.00000 0.00159 0.00030 0.00119 2.10582 A14 2.09278 -0.00008 -0.00109 -0.00079 -0.00153 2.09125 A15 2.08577 0.00008 -0.00051 0.00049 0.00034 2.08610 A16 2.09224 0.00008 -0.00069 0.00001 -0.00063 2.09161 A17 2.09674 -0.00015 -0.00008 -0.00065 -0.00076 2.09598 A18 2.09419 0.00007 0.00078 0.00064 0.00139 2.09558 A19 1.96542 -0.00023 -0.00469 -0.00252 -0.00677 1.95865 A20 1.89804 0.00017 0.01221 0.00474 0.01626 1.91430 A21 1.94164 -0.00018 -0.00425 -0.00362 -0.00804 1.93360 A22 1.91205 0.00024 -0.00375 0.00229 -0.00080 1.91125 A23 1.85995 -0.00008 0.00164 -0.00203 -0.00055 1.85940 A24 1.88492 0.00009 -0.00143 0.00121 -0.00038 1.88454 A25 1.93673 -0.00014 0.00022 -0.00061 0.00093 1.93766 A26 2.02762 0.00029 0.00334 0.00223 0.00005 2.02766 A27 1.95184 -0.00026 -0.00466 -0.00453 -0.00805 1.94379 A28 1.80302 -0.00005 -0.00542 -0.00094 -0.00464 1.79838 A29 1.90996 0.00000 0.00053 -0.00043 -0.00026 1.90969 A30 1.82503 0.00018 0.00621 0.00471 0.01276 1.83779 A31 1.68648 0.00036 0.00034 -0.00281 -0.00476 1.68172 A32 1.87044 0.00015 -0.00305 0.00341 0.00045 1.87088 A33 1.98251 -0.00069 0.00393 -0.00537 -0.00121 1.98130 A34 2.15614 -0.00081 0.00408 -0.00648 -0.00788 2.14826 D1 0.00703 0.00003 -0.00003 -0.00174 -0.00173 0.00530 D2 -3.13045 0.00006 -0.00176 0.00012 -0.00164 -3.13209 D3 -3.14033 0.00000 -0.00001 -0.00101 -0.00098 -3.14131 D4 0.00538 0.00003 -0.00174 0.00085 -0.00089 0.00449 D5 0.00214 -0.00003 0.00044 0.00029 0.00078 0.00291 D6 3.13711 -0.00004 0.00132 -0.00020 0.00111 3.13822 D7 -3.13368 0.00000 0.00042 -0.00044 0.00002 -3.13366 D8 0.00130 -0.00001 0.00130 -0.00094 0.00035 0.00165 D9 -0.00783 0.00001 -0.00068 0.00171 0.00089 -0.00693 D10 -3.13344 0.00013 -0.00784 -0.00149 -0.00931 3.14044 D11 3.12964 -0.00002 0.00105 -0.00015 0.00081 3.13046 D12 0.00403 0.00010 -0.00611 -0.00335 -0.00939 -0.00535 D13 -0.00047 -0.00005 0.00099 -0.00024 0.00088 0.00040 D14 3.12854 0.00003 0.00589 -0.00006 0.00640 3.13495 D15 3.12513 -0.00017 0.00784 0.00290 0.01102 3.13615 D16 -0.02903 -0.00009 0.01274 0.00308 0.01655 -0.01249 D17 0.26433 -0.00016 0.04153 0.01388 0.05570 0.32003 D18 2.38694 0.00012 0.04230 0.01843 0.06158 2.44852 D19 -1.82241 0.00023 0.04573 0.02073 0.06647 -1.75594 D20 -2.86118 -0.00004 0.03452 0.01069 0.04547 -2.81571 D21 -0.73857 0.00024 0.03528 0.01524 0.05135 -0.68722 D22 1.33527 0.00035 0.03871 0.01754 0.05624 1.39151 D23 0.00964 0.00005 -0.00059 -0.00120 -0.00183 0.00781 D24 -3.12983 0.00005 -0.00083 -0.00040 -0.00122 -3.13105 D25 -3.11995 -0.00003 -0.00557 -0.00142 -0.00720 -3.12715 D26 0.02377 -0.00004 -0.00581 -0.00063 -0.00658 0.01718 D27 -1.65346 -0.00034 -0.07920 -0.04199 -0.12074 -1.77420 D28 0.39866 -0.00031 -0.08383 -0.04214 -0.12609 0.27257 D29 2.49166 -0.00006 -0.07670 -0.03778 -0.11539 2.37627 D30 1.47574 -0.00025 -0.07425 -0.04179 -0.11525 1.36048 D31 -2.75533 -0.00022 -0.07887 -0.04194 -0.12060 -2.87593 D32 -0.66233 0.00003 -0.07175 -0.03758 -0.10990 -0.77223 D33 -0.01051 -0.00001 -0.00013 0.00118 0.00101 -0.00950 D34 3.13769 0.00000 -0.00100 0.00167 0.00068 3.13838 D35 3.12897 -0.00001 0.00011 0.00038 0.00039 3.12937 D36 -0.00601 0.00000 -0.00077 0.00088 0.00007 -0.00594 D37 1.03135 -0.00027 -0.02279 -0.00193 -0.02569 1.00566 D38 -1.01469 0.00029 -0.02631 0.00406 -0.02258 -1.03727 D39 -3.09698 -0.00028 -0.02305 -0.00051 -0.02397 -3.12096 D40 1.14016 0.00027 -0.02657 0.00548 -0.02086 1.11930 D41 -1.07776 -0.00020 -0.02389 -0.00104 -0.02526 -1.10302 D42 -3.12380 0.00035 -0.02741 0.00495 -0.02215 3.13724 D43 0.14657 0.00000 0.10040 0.05836 0.15844 0.30500 D44 2.27118 -0.00004 0.09870 0.05821 0.15628 2.42746 D45 -2.01362 0.00001 0.09954 0.05915 0.15897 -1.85465 D46 -0.78205 0.00028 -0.04918 -0.03598 -0.08420 -0.86625 D47 1.17314 0.00042 -0.05130 -0.03519 -0.08651 1.08663 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.217622 0.001800 NO RMS Displacement 0.053649 0.001200 NO Predicted change in Energy=-8.415490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988641 -0.936294 -0.098950 2 6 0 -1.729049 -1.519972 0.025795 3 6 0 -0.582718 -0.719502 0.177275 4 6 0 -0.711972 0.679831 0.194114 5 6 0 -1.985667 1.258083 0.059720 6 6 0 -3.118484 0.457698 -0.080267 7 1 0 0.749056 -2.408134 -0.042841 8 1 0 -3.870625 -1.564015 -0.215569 9 1 0 -1.630982 -2.604056 0.001906 10 6 0 0.751712 -1.361103 0.310267 11 6 0 0.454593 1.611792 0.359352 12 1 0 -2.091390 2.342680 0.062093 13 1 0 -4.100579 0.915582 -0.180657 14 1 0 0.510675 1.999954 1.399667 15 16 0 1.995061 -0.400523 -0.632652 16 8 0 1.750714 1.042174 0.157180 17 8 0 1.560324 -0.382676 -2.026577 18 1 0 1.071358 -1.386707 1.369346 19 1 0 0.395240 2.464337 -0.350191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393848 0.000000 3 C 2.431412 1.406333 0.000000 4 C 2.807307 2.429385 1.405391 0.000000 5 C 2.417939 2.790089 2.427536 1.405253 0.000000 6 C 1.400151 2.419288 2.807532 2.432268 1.394091 7 H 4.017442 2.633353 2.161840 3.424365 4.574973 8 H 1.088820 2.155584 3.417288 3.896123 3.404863 9 H 2.152867 1.088772 2.163597 3.415470 3.878822 10 C 3.786576 2.502067 1.486621 2.514214 3.796861 11 C 4.307975 3.832428 2.558144 1.502241 2.483899 12 H 3.403332 3.879780 3.415600 2.164554 1.089740 13 H 2.161603 3.405686 3.895761 3.417410 2.155908 14 H 4.807559 4.392468 3.175719 2.165860 2.928746 15 S 5.040751 3.944073 2.720786 3.029642 4.367670 16 O 5.142122 4.323263 2.923835 2.489473 3.743882 17 O 4.971451 4.040502 3.092418 3.350182 4.429309 18 H 4.340779 3.108886 2.145265 2.971871 4.249169 19 H 4.803964 4.530860 3.372159 2.169481 2.700332 6 7 8 9 10 6 C 0.000000 7 H 4.813757 0.000000 8 H 2.161330 4.699343 0.000000 9 H 3.404959 2.388508 2.478907 0.000000 10 C 4.294062 1.104974 4.656573 2.705041 0.000000 11 C 3.780486 4.050713 5.396647 4.717072 2.988109 12 H 2.151359 5.536189 4.301749 4.968480 4.675770 13 H 1.088231 5.880904 2.490482 4.303497 5.382288 14 H 4.211835 4.644232 5.874237 5.266625 3.541411 15 S 5.214404 2.435346 5.994493 4.290269 1.832410 16 O 4.909896 3.598326 6.207303 4.975436 2.607140 17 O 5.136691 2.948872 5.845556 4.385625 2.659326 18 H 4.801873 1.772417 5.192937 3.264119 1.106561 19 H 4.055332 4.894959 5.868846 5.469749 3.898367 11 12 13 14 15 11 C 0.000000 12 H 2.665444 0.000000 13 H 4.639602 2.476363 0.000000 14 H 1.111787 2.945728 4.993691 0.000000 15 S 2.721493 4.970605 6.252459 3.477932 0.000000 16 O 1.430129 4.057354 5.862404 1.999703 1.662802 17 O 3.300485 5.012497 6.094154 4.303236 1.460254 18 H 3.223583 5.061642 5.869581 3.432894 2.415322 19 H 1.110769 2.523511 4.758127 1.814106 3.293423 16 17 18 19 16 O 0.000000 17 O 2.614429 0.000000 18 H 2.798273 3.574837 0.000000 19 H 2.029109 3.503309 4.271357 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 -2.868720 -0.897250 -0.148094 2 6 0 -1.644191 -1.431352 0.249496 3 6 0 -0.522564 -0.599576 0.416449 4 6 0 -0.639786 0.779296 0.171306 5 6 0 -1.876990 1.306168 -0.236698 6 6 0 -2.986831 0.476674 -0.390590 7 1 0 0.810992 -2.280529 0.680216 8 1 0 -3.731798 -1.548889 -0.274553 9 1 0 -1.553919 -2.501499 0.428553 10 6 0 0.774385 -1.188154 0.842522 11 6 0 0.501199 1.743244 0.331575 12 1 0 -1.971851 2.372967 -0.437881 13 1 0 -3.941126 0.895319 -0.704123 14 1 0 0.415869 2.307041 1.285997 15 16 0 2.145602 -0.387395 -0.071960 16 8 0 1.807443 1.166739 0.413045 17 8 0 1.908888 -0.618538 -1.494240 18 1 0 0.943569 -1.024557 1.923767 19 1 0 0.548971 2.458561 -0.516863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258140 0.7708303 0.6457454 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 344.1182779024 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009179 0.002846 -0.000601 Ang= -1.10 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) = -0.774299876463E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9978 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 -0.000081432 0.000102800 -0.000000672 2 6 -0.000001016 -0.000373464 -0.000036231 3 6 0.000246892 -0.000577789 0.000170783 4 6 -0.000567170 0.000796598 0.000414046 5 6 -0.000219825 0.000169553 -0.000046520 6 6 -0.000087406 -0.000107076 -0.000064559 7 1 0.000029628 0.000056380 0.000199423 8 1 -0.000075392 0.000020434 0.000018700 9 1 -0.000011020 0.000040894 0.000013011 10 6 -0.000139873 -0.000430879 -0.000753614 11 6 -0.000474425 -0.000060375 -0.000245324 12 1 0.000039391 -0.000002885 0.000032120 13 1 -0.000070230 -0.000040290 -0.000023711 14 1 -0.000021369 0.000031648 -0.000114962 15 16 0.000427662 -0.004304720 -0.001292012 16 8 0.001021056 0.004021429 0.001347605 17 8 0.000006593 0.000858061 0.000186139 18 1 0.000032326 -0.000227764 0.000294600 19 1 -0.000054387 0.000027445 -0.000098822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004304720 RMS 0.000871460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003813665 RMS 0.000482820 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.21D-04 DEPred=-8.42D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.6800D+00 1.3336D+00 Trust test= 1.44D+00 RLast= 4.45D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00584 0.01482 0.01498 0.01670 Eigenvalues --- 0.02077 0.02090 0.02107 0.02118 0.02119 Eigenvalues --- 0.02132 0.04451 0.05354 0.06733 0.07058 Eigenvalues --- 0.07586 0.10289 0.11050 0.11677 0.12153 Eigenvalues --- 0.13147 0.15999 0.16000 0.16014 0.16030 Eigenvalues --- 0.17565 0.19822 0.21999 0.22364 0.22696 Eigenvalues --- 0.24469 0.24566 0.26594 0.32017 0.32587 Eigenvalues --- 0.32810 0.33429 0.33810 0.34879 0.34900 Eigenvalues --- 0.34996 0.35014 0.37245 0.37976 0.41468 Eigenvalues --- 0.43296 0.45487 0.45772 0.46124 0.59733 Eigenvalues --- 0.88036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.54617445D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47085 -0.75398 1.98797 -2.10544 0.40060 Iteration 1 RMS(Cart)= 0.07730260 RMS(Int)= 0.00632336 Iteration 2 RMS(Cart)= 0.00651277 RMS(Int)= 0.00245200 Iteration 3 RMS(Cart)= 0.00005031 RMS(Int)= 0.00245157 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00245157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 0.00020 -0.00144 -0.00175 -0.00253 2.63146 R2 2.64590 -0.00001 0.00143 0.00049 0.00298 2.64888 R3 2.05757 0.00005 -0.00008 -0.00019 -0.00027 2.05730 R4 2.65758 0.00027 0.00398 -0.00001 0.00358 2.66116 R5 2.05748 -0.00004 0.00059 -0.00033 0.00026 2.05774 R6 2.65580 0.00111 -0.00175 -0.00243 -0.00587 2.64994 R7 2.80931 0.00025 0.00121 0.00111 0.00374 2.81305 R8 2.65554 0.00032 0.00439 -0.00039 0.00335 2.65890 R9 2.83882 0.00067 0.00383 0.00090 0.00267 2.84149 R10 2.63445 0.00021 -0.00140 -0.00186 -0.00286 2.63159 R11 2.05931 -0.00001 0.00037 -0.00028 0.00008 2.05939 R12 2.05646 0.00005 -0.00003 -0.00003 -0.00007 2.05639 R13 2.08810 -0.00012 0.00260 0.00116 0.00376 2.09186 R14 3.46275 0.00031 0.00082 -0.01267 -0.01012 3.45263 R15 2.09110 0.00030 -0.00081 0.00350 0.00269 2.09379 R16 2.10097 -0.00010 0.00036 -0.00078 -0.00042 2.10055 R17 2.70255 0.00097 -0.00568 -0.00076 -0.00789 2.69466 R18 2.09905 0.00009 0.00052 0.00067 0.00119 2.10023 R19 3.14224 0.00381 -0.00692 0.01179 0.00533 3.14757 R20 2.75948 -0.00017 0.00238 -0.00109 0.00129 2.76077 A1 2.09384 0.00013 -0.00101 -0.00025 -0.00088 2.09296 A2 2.09460 0.00000 0.00112 0.00106 0.00199 2.09659 A3 2.09473 -0.00013 -0.00011 -0.00080 -0.00111 2.09362 A4 2.10354 0.00002 0.00264 0.00006 0.00161 2.10515 A5 2.09022 -0.00002 -0.00054 0.00039 0.00039 2.09061 A6 2.08942 0.00000 -0.00209 -0.00044 -0.00199 2.08742 A7 2.08640 -0.00012 -0.00173 0.00007 -0.00138 2.08502 A8 2.08939 -0.00034 -0.00978 -0.00492 -0.01017 2.07922 A9 2.10738 0.00046 0.01166 0.00488 0.01152 2.11890 A10 2.08511 -0.00017 -0.00118 0.00015 0.00086 2.08596 A11 2.15030 0.00014 0.01402 0.00508 0.01058 2.16087 A12 2.04776 0.00003 -0.01273 -0.00522 -0.01142 2.03634 A13 2.10582 0.00004 0.00216 0.00010 0.00066 2.10648 A14 2.09125 -0.00006 -0.00141 -0.00118 -0.00179 2.08946 A15 2.08610 0.00002 -0.00075 0.00108 0.00113 2.08723 A16 2.09161 0.00010 -0.00089 -0.00010 -0.00085 2.09076 A17 2.09598 -0.00012 -0.00011 -0.00096 -0.00113 2.09485 A18 2.09558 0.00002 0.00100 0.00106 0.00199 2.09757 A19 1.95865 -0.00005 -0.00516 -0.00447 -0.00859 1.95006 A20 1.91430 -0.00011 0.01597 0.00892 0.02281 1.93712 A21 1.93360 0.00012 -0.00404 -0.00637 -0.01049 1.92312 A22 1.91125 0.00020 -0.00647 0.00335 -0.00159 1.90967 A23 1.85940 -0.00015 0.00180 -0.00327 -0.00184 1.85757 A24 1.88454 -0.00001 -0.00264 0.00177 -0.00104 1.88350 A25 1.93766 -0.00006 0.00198 -0.00121 0.00406 1.94172 A26 2.02766 0.00047 0.00417 0.00022 -0.00807 2.01959 A27 1.94379 -0.00020 -0.00489 -0.00756 -0.01010 1.93369 A28 1.79838 -0.00034 -0.00799 -0.00071 -0.00478 1.79360 A29 1.90969 0.00003 0.00085 -0.00078 -0.00067 1.90903 A30 1.83779 0.00009 0.00583 0.01099 0.02083 1.85861 A31 1.68172 0.00061 0.00396 -0.00643 -0.00791 1.67381 A32 1.87088 0.00032 -0.00477 0.00698 0.00211 1.87299 A33 1.98130 -0.00092 0.00231 -0.01071 -0.00764 1.97366 A34 2.14826 -0.00127 0.00393 -0.01655 -0.02435 2.12391 D1 0.00530 0.00005 -0.00007 -0.00211 -0.00210 0.00320 D2 -3.13209 0.00007 -0.00127 -0.00172 -0.00300 -3.13509 D3 -3.14131 0.00001 -0.00088 0.00038 -0.00042 3.14146 D4 0.00449 0.00003 -0.00208 0.00078 -0.00132 0.00316 D5 0.00291 -0.00004 0.00070 0.00003 0.00081 0.00372 D6 3.13822 -0.00004 0.00119 0.00084 0.00200 3.14022 D7 -3.13366 0.00000 0.00151 -0.00247 -0.00087 -3.13453 D8 0.00165 0.00000 0.00200 -0.00166 0.00032 0.00196 D9 -0.00693 -0.00001 -0.00085 0.00219 0.00106 -0.00587 D10 3.14044 0.00016 -0.00953 -0.00429 -0.01378 3.12667 D11 3.13046 -0.00002 0.00035 0.00179 0.00197 3.13243 D12 -0.00535 0.00015 -0.00833 -0.00469 -0.01287 -0.01822 D13 0.00040 -0.00005 0.00116 -0.00019 0.00123 0.00164 D14 3.13495 0.00010 0.01001 0.00113 0.01230 -3.13594 D15 3.13615 -0.00023 0.00948 0.00632 0.01634 -3.13069 D16 -0.01249 -0.00007 0.01834 0.00764 0.02741 0.01492 D17 0.32003 -0.00004 0.05555 0.02851 0.08471 0.40474 D18 2.44852 0.00011 0.05518 0.03604 0.09293 2.54145 D19 -1.75594 0.00010 0.05958 0.03992 0.09950 -1.65643 D20 -2.81571 0.00014 0.04704 0.02197 0.06962 -2.74609 D21 -0.68722 0.00029 0.04667 0.02950 0.07784 -0.60938 D22 1.39151 0.00027 0.05107 0.03338 0.08441 1.47592 D23 0.00781 0.00007 -0.00053 -0.00189 -0.00253 0.00528 D24 -3.13105 0.00005 -0.00056 -0.00175 -0.00231 -3.13336 D25 -3.12715 -0.00008 -0.00936 -0.00317 -0.01290 -3.14005 D26 0.01718 -0.00010 -0.00939 -0.00304 -0.01269 0.00449 D27 -1.77420 -0.00030 -0.09743 -0.08099 -0.17739 -1.95160 D28 0.27257 -0.00047 -0.10351 -0.08269 -0.18611 0.08646 D29 2.37627 -0.00016 -0.09649 -0.07385 -0.17232 2.20395 D30 1.36048 -0.00015 -0.08854 -0.07968 -0.16657 1.19391 D31 -2.87593 -0.00031 -0.09463 -0.08137 -0.17529 -3.05122 D32 -0.77223 -0.00001 -0.08760 -0.07254 -0.16150 -0.93373 D33 -0.00950 -0.00002 -0.00040 0.00198 0.00151 -0.00799 D34 3.13838 -0.00002 -0.00088 0.00118 0.00033 3.13871 D35 3.12937 0.00000 -0.00037 0.00184 0.00129 3.13066 D36 -0.00594 0.00000 -0.00085 0.00104 0.00012 -0.00583 D37 1.00566 -0.00021 -0.03636 -0.00568 -0.04388 0.96178 D38 -1.03727 0.00045 -0.03910 0.00656 -0.03302 -1.07029 D39 -3.12096 -0.00020 -0.03644 -0.00314 -0.04048 3.12175 D40 1.11930 0.00045 -0.03918 0.00910 -0.02961 1.08969 D41 -1.10302 -0.00028 -0.03921 -0.00428 -0.04406 -1.14708 D42 3.13724 0.00038 -0.04195 0.00796 -0.03319 3.10404 D43 0.30500 -0.00003 0.11579 0.11029 0.22452 0.52953 D44 2.42746 -0.00007 0.11496 0.10838 0.22161 2.64907 D45 -1.85465 -0.00014 0.11503 0.11141 0.22687 -1.62778 D46 -0.86625 0.00019 -0.04940 -0.06632 -0.11286 -0.97911 D47 1.08663 0.00059 -0.05207 -0.06490 -0.11669 0.96994 Item Value Threshold Converged? Maximum Force 0.003814 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.297570 0.001800 NO RMS Displacement 0.079223 0.001200 NO Predicted change in Energy=-1.523476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997742 -0.936726 -0.070510 2 6 0 -1.737088 -1.520548 0.024246 3 6 0 -0.584820 -0.721721 0.155590 4 6 0 -0.712967 0.674416 0.183637 5 6 0 -1.990388 1.255471 0.082169 6 6 0 -3.126078 0.458763 -0.039209 7 1 0 0.735504 -2.401337 -0.156030 8 1 0 -3.883212 -1.561922 -0.171952 9 1 0 -1.639381 -2.604629 -0.006423 10 6 0 0.744525 -1.381160 0.273538 11 6 0 0.449860 1.618904 0.313058 12 1 0 -2.093055 2.340322 0.095854 13 1 0 -4.110266 0.916898 -0.114410 14 1 0 0.435051 2.144379 1.292461 15 16 0 2.042145 -0.388978 -0.544924 16 8 0 1.741705 1.015354 0.298806 17 8 0 1.689452 -0.293915 -1.959456 18 1 0 1.022692 -1.492706 1.340222 19 1 0 0.442688 2.368286 -0.507658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392507 0.000000 3 C 2.433010 1.408225 0.000000 4 C 2.807235 2.427364 1.402286 0.000000 5 C 2.417395 2.788153 2.426993 1.407027 0.000000 6 C 1.401727 2.418882 2.808821 2.432955 1.392576 7 H 4.011176 2.630970 2.159045 3.416680 4.567217 8 H 1.088677 2.155471 3.419446 3.895909 3.403684 9 H 2.152012 1.088907 2.164184 3.412698 3.877039 10 C 3.784237 2.497995 1.488600 2.521459 3.803707 11 C 4.308634 3.836967 2.563958 1.503653 2.477943 12 H 3.403701 3.877906 3.413861 2.165085 1.089784 13 H 2.162304 3.404753 3.897016 3.418957 2.155726 14 H 4.809882 4.445025 3.247636 2.169845 2.852669 15 S 5.091715 3.985851 2.739048 3.041751 4.399862 16 O 5.139005 4.313721 2.907002 2.480911 3.746079 17 O 5.094224 4.144982 3.135084 3.361864 4.484423 18 H 4.296879 3.057607 2.140530 3.007760 4.267766 19 H 4.790695 4.489696 3.323223 2.163936 2.739728 6 7 8 9 10 6 C 0.000000 7 H 4.806832 0.000000 8 H 2.161953 4.694402 0.000000 9 H 3.405248 2.388261 2.479802 0.000000 10 C 4.297056 1.106965 4.652643 2.694116 0.000000 11 C 3.775890 4.057583 5.397074 4.722841 3.014759 12 H 2.150731 5.526982 4.301615 4.966772 4.683252 13 H 1.088196 5.873151 2.489862 4.303265 5.385217 14 H 4.158880 4.780370 5.876102 5.342606 3.682852 15 S 5.261648 2.430666 6.051840 4.330442 1.827053 16 O 4.911146 3.590696 6.205132 4.962780 2.595821 17 O 5.238626 2.933188 5.988122 4.498318 2.657301 18 H 4.787834 1.773938 5.134137 3.183781 1.107987 19 H 4.074532 4.791523 5.854284 5.414437 3.841837 11 12 13 14 15 11 C 0.000000 12 H 2.652176 0.000000 13 H 4.633604 2.477799 0.000000 14 H 1.111563 2.803851 4.913848 0.000000 15 S 2.702424 4.995954 6.304190 3.518044 0.000000 16 O 1.425952 4.062279 5.867368 1.992333 1.665622 17 O 3.218662 5.046866 6.205400 4.253677 1.460934 18 H 3.326457 5.093961 5.854007 3.684561 2.410658 19 H 1.111396 2.606721 4.794847 1.814008 3.187814 16 17 18 19 16 O 0.000000 17 O 2.610874 0.000000 18 H 2.809251 3.573449 0.000000 19 H 2.041631 3.278636 4.319528 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 -2.898144 -0.886721 -0.144334 2 6 0 -1.668361 -1.438340 0.205556 3 6 0 -0.532734 -0.619824 0.358796 4 6 0 -0.645190 0.762122 0.149069 5 6 0 -1.890757 1.309815 -0.209149 6 6 0 -3.011221 0.495098 -0.350800 7 1 0 0.794899 -2.317231 0.491749 8 1 0 -3.770908 -1.526984 -0.260803 9 1 0 -1.581661 -2.512822 0.359470 10 6 0 0.761135 -1.241899 0.752313 11 6 0 0.503058 1.724237 0.278812 12 1 0 -1.980148 2.382332 -0.380457 13 1 0 -3.971118 0.927869 -0.625528 14 1 0 0.367480 2.397919 1.152508 15 16 0 2.167287 -0.381613 -0.035572 16 8 0 1.777726 1.136136 0.529209 17 8 0 2.003405 -0.514306 -1.481208 18 1 0 0.896296 -1.181099 1.850343 19 1 0 0.612801 2.334249 -0.643707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0669268 0.7595170 0.6364047 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 343.8917293338 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.013648 0.004116 -0.000722 Ang= -1.64 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) = -0.775986766518E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9977 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 -0.000283887 0.000809786 0.000015283 2 6 0.000333772 -0.000423297 -0.000070614 3 6 0.000736083 -0.001875089 0.000201493 4 6 -0.001300853 0.002434869 0.000715146 5 6 0.000013094 0.000104713 -0.000122043 6 6 -0.000323283 -0.000876471 -0.000132278 7 1 0.000206149 0.000500603 0.000336400 8 1 -0.000045406 -0.000026530 0.000004364 9 1 -0.000079599 0.000076095 0.000008596 10 6 -0.001251762 -0.001785533 -0.000520164 11 6 -0.001677004 0.000193960 -0.000753068 12 1 -0.000016446 -0.000030148 0.000042265 13 1 -0.000040598 -0.000006345 -0.000016627 14 1 0.000194057 -0.000042838 0.000036331 15 16 0.000987265 -0.005130257 -0.001330507 16 8 0.002228819 0.005075126 0.001884682 17 8 -0.000089864 0.001164017 -0.000263287 18 1 0.000182195 -0.000180492 0.000028800 19 1 0.000227267 0.000017832 -0.000064771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130257 RMS 0.001242414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004834326 RMS 0.000710529 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.69D-04 DEPred=-1.52D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 2.6800D+00 1.9322D+00 Trust test= 1.11D+00 RLast= 6.44D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00635 0.01476 0.01497 0.01674 Eigenvalues --- 0.02077 0.02091 0.02106 0.02118 0.02119 Eigenvalues --- 0.02133 0.04459 0.05240 0.06712 0.07035 Eigenvalues --- 0.07661 0.10413 0.11169 0.11650 0.12052 Eigenvalues --- 0.13171 0.15999 0.16000 0.16014 0.16041 Eigenvalues --- 0.17566 0.19220 0.21995 0.22150 0.22694 Eigenvalues --- 0.24443 0.24749 0.26438 0.32159 0.32598 Eigenvalues --- 0.32815 0.33423 0.33860 0.34880 0.34901 Eigenvalues --- 0.34997 0.35014 0.36507 0.37881 0.41466 Eigenvalues --- 0.43481 0.45660 0.45778 0.46708 0.63089 Eigenvalues --- 0.88162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.02107076D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90760 -0.77441 -2.77017 4.31188 -1.67491 Iteration 1 RMS(Cart)= 0.02115066 RMS(Int)= 0.00529619 Iteration 2 RMS(Cart)= 0.00083233 RMS(Int)= 0.00524609 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00524609 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00524609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63146 0.00038 0.00174 -0.00106 -0.00062 2.63084 R2 2.64888 -0.00055 -0.00090 -0.00056 -0.00346 2.64542 R3 2.05730 0.00005 0.00045 -0.00018 0.00028 2.05758 R4 2.66116 0.00012 -0.00033 -0.00076 -0.00041 2.66075 R5 2.05774 -0.00008 -0.00034 -0.00010 -0.00044 2.05730 R6 2.64994 0.00264 0.00454 0.00005 0.00689 2.65683 R7 2.81305 0.00014 -0.00085 -0.00160 -0.00636 2.80669 R8 2.65890 0.00026 -0.00091 -0.00116 -0.00078 2.65811 R9 2.84149 0.00110 -0.00237 0.00104 0.00284 2.84433 R10 2.63159 0.00051 0.00206 -0.00098 0.00039 2.63198 R11 2.05939 -0.00003 -0.00021 -0.00019 -0.00040 2.05900 R12 2.05639 0.00004 0.00019 -0.00015 0.00004 2.05643 R13 2.09186 -0.00059 -0.00385 0.00162 -0.00223 2.08963 R14 3.45263 0.00106 0.01621 -0.01269 -0.00032 3.45231 R15 2.09379 0.00009 -0.00195 0.00085 -0.00109 2.09270 R16 2.10055 0.00001 -0.00010 -0.00109 -0.00118 2.09937 R17 2.69466 0.00205 0.00333 0.00564 0.01303 2.70769 R18 2.10023 0.00006 -0.00055 0.00010 -0.00045 2.09978 R19 3.14757 0.00483 0.01813 0.00576 0.02406 3.17163 R20 2.76077 0.00035 0.00158 -0.00049 0.00108 2.76185 A1 2.09296 0.00030 0.00127 0.00016 0.00056 2.09352 A2 2.09659 -0.00015 -0.00106 0.00018 -0.00044 2.09615 A3 2.09362 -0.00016 -0.00023 -0.00033 -0.00012 2.09350 A4 2.10515 0.00010 -0.00074 -0.00018 0.00094 2.10609 A5 2.09061 -0.00013 -0.00038 0.00031 -0.00101 2.08960 A6 2.08742 0.00002 0.00111 -0.00012 0.00006 2.08748 A7 2.08502 -0.00031 -0.00095 0.00002 -0.00092 2.08411 A8 2.07922 -0.00055 0.00498 -0.00430 -0.00718 2.07204 A9 2.11890 0.00087 -0.00438 0.00425 0.00812 2.12702 A10 2.08596 -0.00043 0.00136 -0.00008 -0.00254 2.08342 A11 2.16087 -0.00008 -0.01560 0.00004 0.00077 2.16165 A12 2.03634 0.00051 0.01427 0.00004 0.00170 2.03805 A13 2.10648 0.00011 -0.00140 0.00002 0.00170 2.10819 A14 2.08946 -0.00004 0.00092 -0.00067 -0.00130 2.08817 A15 2.08723 -0.00007 0.00048 0.00066 -0.00041 2.08683 A16 2.09076 0.00023 0.00043 0.00008 0.00026 2.09101 A17 2.09485 -0.00014 -0.00005 -0.00031 -0.00022 2.09462 A18 2.09757 -0.00009 -0.00039 0.00024 -0.00003 2.09754 A19 1.95006 0.00012 0.00696 -0.00567 0.00001 1.95007 A20 1.93712 -0.00041 -0.00597 0.00827 0.00456 1.94167 A21 1.92312 0.00040 0.00945 -0.00485 0.00545 1.92857 A22 1.90967 0.00024 -0.00588 -0.00091 -0.00918 1.90049 A23 1.85757 -0.00017 -0.00274 0.00098 -0.00107 1.85649 A24 1.88350 -0.00017 -0.00273 0.00209 -0.00013 1.88337 A25 1.94172 0.00011 0.00849 -0.00386 -0.00230 1.93942 A26 2.01959 0.00054 -0.00952 -0.00127 0.01608 2.03567 A27 1.93369 -0.00005 0.00942 -0.00357 0.00070 1.93439 A28 1.79360 -0.00064 0.00198 0.00450 -0.00187 1.79173 A29 1.90903 0.00003 0.00018 -0.00091 0.00118 1.91020 A30 1.85861 -0.00005 -0.01198 0.00593 -0.01474 1.84387 A31 1.67381 0.00105 0.01651 0.00388 0.03326 1.70707 A32 1.87299 0.00040 -0.00153 0.00276 0.00079 1.87379 A33 1.97366 -0.00123 -0.01809 -0.00784 -0.02774 1.94593 A34 2.12391 -0.00168 -0.01567 -0.00520 0.00776 2.13167 D1 0.00320 0.00008 0.00150 -0.00144 -0.00012 0.00308 D2 -3.13509 0.00011 0.00412 -0.00327 0.00099 -3.13410 D3 3.14146 0.00001 -0.00132 0.00171 0.00019 -3.14154 D4 0.00316 0.00004 0.00130 -0.00011 0.00130 0.00447 D5 0.00372 -0.00004 -0.00064 0.00009 -0.00076 0.00296 D6 3.14022 -0.00006 -0.00238 0.00227 -0.00002 3.14021 D7 -3.13453 0.00003 0.00219 -0.00306 -0.00107 -3.13560 D8 0.00196 0.00001 0.00045 -0.00088 -0.00033 0.00164 D9 -0.00587 -0.00002 -0.00043 0.00113 0.00123 -0.00465 D10 3.12667 0.00027 0.00663 -0.00240 0.00455 3.13122 D11 3.13243 -0.00006 -0.00306 0.00295 0.00012 3.13254 D12 -0.01822 0.00023 0.00399 -0.00058 0.00344 -0.01478 D13 0.00164 -0.00006 -0.00145 0.00052 -0.00144 0.00020 D14 -3.13594 0.00023 0.00971 0.00017 0.00793 -3.12801 D15 -3.13069 -0.00035 -0.00794 0.00418 -0.00479 -3.13548 D16 0.01492 -0.00006 0.00322 0.00383 0.00458 0.01950 D17 0.40474 0.00008 -0.01465 0.02112 0.00527 0.41001 D18 2.54145 0.00018 -0.02180 0.02185 -0.00330 2.53815 D19 -1.65643 -0.00004 -0.02359 0.02660 0.00306 -1.65338 D20 -2.74609 0.00037 -0.00786 0.01749 0.00863 -2.73747 D21 -0.60938 0.00047 -0.01501 0.01823 0.00006 -0.60932 D22 1.47592 0.00025 -0.01679 0.02298 0.00642 1.48234 D23 0.00528 0.00010 0.00231 -0.00187 0.00057 0.00586 D24 -3.13336 0.00008 0.00251 -0.00237 -0.00005 -3.13341 D25 -3.14005 -0.00017 -0.00791 -0.00154 -0.00814 3.13499 D26 0.00449 -0.00019 -0.00771 -0.00204 -0.00876 -0.00427 D27 -1.95160 -0.00031 0.07430 -0.03354 0.03851 -1.91308 D28 0.08646 -0.00069 0.07680 -0.03138 0.04535 0.13181 D29 2.20395 -0.00040 0.06105 -0.02725 0.03811 2.24206 D30 1.19391 -0.00002 0.08510 -0.03388 0.04767 1.24158 D31 -3.05122 -0.00041 0.08760 -0.03172 0.05451 -2.99671 D32 -0.93373 -0.00011 0.07185 -0.02759 0.04727 -0.88647 D33 -0.00799 -0.00005 -0.00127 0.00157 0.00052 -0.00746 D34 3.13871 -0.00003 0.00046 -0.00062 -0.00022 3.13849 D35 3.13066 -0.00003 -0.00147 0.00206 0.00114 3.13180 D36 -0.00583 -0.00001 0.00026 -0.00012 0.00040 -0.00543 D37 0.96178 -0.00021 -0.02659 -0.01639 -0.03877 0.92301 D38 -1.07029 0.00058 -0.01327 -0.01020 -0.02237 -1.09265 D39 3.12175 -0.00018 -0.02521 -0.01859 -0.04207 3.07969 D40 1.08969 0.00062 -0.01190 -0.01240 -0.02567 1.06402 D41 -1.14708 -0.00034 -0.03311 -0.01677 -0.04819 -1.19527 D42 3.10404 0.00045 -0.01979 -0.01058 -0.03179 3.07225 D43 0.52953 -0.00021 -0.14086 0.02823 -0.10940 0.42013 D44 2.64907 -0.00021 -0.13411 0.02589 -0.10450 2.54457 D45 -1.62778 -0.00047 -0.13762 0.02912 -0.10961 -1.73740 D46 -0.97911 0.00029 0.11166 -0.00609 0.10082 -0.87830 D47 0.96994 0.00092 0.11314 -0.00325 0.10984 1.07978 Item Value Threshold Converged? Maximum Force 0.004834 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.112904 0.001800 NO RMS Displacement 0.021102 0.001200 NO Predicted change in Energy=-3.258078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996380 -0.936478 -0.073144 2 6 0 -1.735443 -1.518068 0.026609 3 6 0 -0.584422 -0.718531 0.162185 4 6 0 -0.715413 0.680992 0.190914 5 6 0 -1.994420 1.256533 0.083877 6 6 0 -3.127743 0.456910 -0.042699 7 1 0 0.724601 -2.400084 -0.159765 8 1 0 -3.880286 -1.563635 -0.177646 9 1 0 -1.636846 -2.601822 -0.004524 10 6 0 0.737811 -1.384935 0.278477 11 6 0 0.446654 1.629526 0.314908 12 1 0 -2.100325 2.340857 0.097919 13 1 0 -4.112754 0.912644 -0.121893 14 1 0 0.455292 2.124116 1.309638 15 16 0 2.046832 -0.405668 -0.536998 16 8 0 1.756604 1.053913 0.239060 17 8 0 1.714674 -0.331741 -1.958338 18 1 0 1.017740 -1.508095 1.342819 19 1 0 0.412451 2.402715 -0.482387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392179 0.000000 3 C 2.433192 1.408008 0.000000 4 C 2.808691 2.429675 1.405933 0.000000 5 C 2.416170 2.787249 2.427983 1.406614 0.000000 6 C 1.399897 2.417404 2.809292 2.433952 1.392781 7 H 3.999419 2.620020 2.155183 3.419012 4.563253 8 H 1.088823 2.155028 3.419415 3.897513 3.402680 9 H 2.150910 1.088675 2.163833 3.415275 3.875896 10 C 3.777425 2.489608 1.485234 2.527367 3.805300 11 C 4.311548 3.840834 2.569010 1.505154 2.480189 12 H 3.401926 3.876793 3.414959 2.163743 1.089575 13 H 2.160537 3.403238 3.897507 3.419567 2.155909 14 H 4.815949 4.439706 3.237020 2.169032 2.873374 15 S 5.092240 3.982548 2.740482 3.056253 4.413628 16 O 5.162363 4.342190 2.937324 2.500452 3.759697 17 O 5.110156 4.153395 3.151519 3.398564 4.522238 18 H 4.294748 3.051643 2.141082 3.020398 4.277991 19 H 4.789344 4.499451 3.339372 2.165581 2.725328 6 7 8 9 10 6 C 0.000000 7 H 4.797570 0.000000 8 H 2.160355 4.680272 0.000000 9 H 3.402950 2.375128 2.478068 0.000000 10 C 4.293956 1.105784 4.644007 2.683263 0.000000 11 C 3.778786 4.066980 5.400119 4.727294 3.028708 12 H 2.150493 5.524774 4.299914 4.965419 4.687126 13 H 1.088215 5.863072 2.487792 4.300624 5.382114 14 H 4.176905 4.764458 5.882921 5.332781 3.668317 15 S 5.269213 2.422456 6.049855 4.321586 1.826882 16 O 4.928758 3.626870 6.228943 4.993920 2.643383 17 O 5.266939 2.914301 5.999334 4.494813 2.658350 18 H 4.792279 1.771817 5.128894 3.171498 1.107408 19 H 4.063552 4.823733 5.852554 5.428938 3.876992 11 12 13 14 15 11 C 0.000000 12 H 2.653333 0.000000 13 H 4.636045 2.477495 0.000000 14 H 1.110937 2.836621 4.938015 0.000000 15 S 2.725496 5.014522 6.312746 3.513242 0.000000 16 O 1.432848 4.068421 5.882144 1.996217 1.678355 17 O 3.259155 5.091679 6.235379 4.277493 1.461507 18 H 3.350732 5.107498 5.858953 3.675650 2.409997 19 H 1.111158 2.579656 4.777839 1.814058 3.249800 16 17 18 19 16 O 0.000000 17 O 2.598145 0.000000 18 H 2.885843 3.573117 0.000000 19 H 2.036296 3.369194 4.358003 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 -2.896700 -0.894159 -0.150904 2 6 0 -1.665994 -1.439247 0.204628 3 6 0 -0.535088 -0.615875 0.364626 4 6 0 -0.654651 0.769415 0.156481 5 6 0 -1.902362 1.307193 -0.207626 6 6 0 -3.016921 0.485336 -0.356458 7 1 0 0.788068 -2.312749 0.485833 8 1 0 -3.765240 -1.539518 -0.272091 9 1 0 -1.575045 -2.513400 0.356736 10 6 0 0.753327 -1.241476 0.757726 11 6 0 0.490235 1.738251 0.283297 12 1 0 -1.998286 2.379158 -0.377519 13 1 0 -3.978133 0.912341 -0.635654 14 1 0 0.372027 2.382370 1.180693 15 16 0 2.168599 -0.387596 -0.020343 16 8 0 1.792837 1.172140 0.472507 17 8 0 2.028372 -0.540454 -1.467055 18 1 0 0.888574 -1.193635 1.855803 19 1 0 0.569705 2.376836 -0.622554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550105 0.7572317 0.6316705 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 343.3725855282 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003331 0.000703 -0.000830 Ang= 0.40 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) = -0.775545257040E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9977 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 -0.000959776 -0.000140588 -0.000017998 2 6 0.000625514 -0.000283800 -0.000002154 3 6 -0.001448088 0.001333168 0.000120922 4 6 0.001406640 -0.000485415 -0.000393000 5 6 0.000833828 0.000429337 0.000201940 6 6 -0.000580844 0.000137248 0.000081448 7 1 0.000121368 -0.000537345 0.000086708 8 1 -0.000073738 -0.000102813 -0.000043923 9 1 -0.000059237 -0.000129099 0.000020918 10 6 0.001612275 0.000812834 0.000218263 11 6 0.001297830 -0.002075892 -0.001236336 12 1 -0.000094592 0.000175021 -0.000018723 13 1 -0.000075915 0.000142107 -0.000050036 14 1 0.000119140 -0.000009262 0.000139173 15 16 -0.000284763 0.001863663 -0.001150151 16 8 -0.002463771 -0.000932277 0.001404132 17 8 0.000000895 -0.000063823 0.000340139 18 1 0.000009715 -0.000094628 0.000406278 19 1 0.000013518 -0.000038433 -0.000107600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463771 RMS 0.000776075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802531 RMS 0.000499955 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= 4.42D-05 DEPred=-3.26D-04 R=-1.36D-01 Trust test=-1.36D-01 RLast= 2.85D-01 DXMaxT set to 9.66D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00017 0.00698 0.01475 0.01525 0.01676 Eigenvalues --- 0.02074 0.02090 0.02106 0.02116 0.02119 Eigenvalues --- 0.02133 0.04360 0.05187 0.05615 0.06846 Eigenvalues --- 0.07265 0.10512 0.10955 0.11405 0.12175 Eigenvalues --- 0.13086 0.15992 0.16001 0.16014 0.16049 Eigenvalues --- 0.17688 0.19244 0.21806 0.22000 0.22712 Eigenvalues --- 0.23282 0.24535 0.26465 0.31232 0.32507 Eigenvalues --- 0.32810 0.32958 0.33787 0.34377 0.34889 Eigenvalues --- 0.34911 0.35003 0.35037 0.38124 0.41432 Eigenvalues --- 0.43413 0.44541 0.45804 0.46238 0.51807 Eigenvalues --- 0.87410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.46310002D-05. DidBck=T Rises=F En-DIIS coefs: 0.47345 0.52655 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11571202 RMS(Int)= 0.12614412 Iteration 2 RMS(Cart)= 0.08654781 RMS(Int)= 0.05973895 Iteration 3 RMS(Cart)= 0.06353255 RMS(Int)= 0.01532095 Iteration 4 RMS(Cart)= 0.00962821 RMS(Int)= 0.01305762 Iteration 5 RMS(Cart)= 0.00018496 RMS(Int)= 0.01305666 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.01305666 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01305666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63084 0.00109 0.00033 -0.00622 -0.00236 2.62848 R2 2.64542 0.00056 0.00182 0.00535 0.01266 2.65808 R3 2.05758 0.00012 -0.00014 -0.00047 -0.00062 2.05696 R4 2.66075 0.00046 0.00022 0.01034 0.00866 2.66941 R5 2.05730 0.00012 0.00023 0.00038 0.00061 2.05791 R6 2.65683 -0.00129 -0.00363 -0.00988 -0.01921 2.63762 R7 2.80669 0.00140 0.00335 0.00971 0.02446 2.83114 R8 2.65811 0.00002 0.00041 0.00890 0.00578 2.66389 R9 2.84433 -0.00157 -0.00149 0.01128 -0.00157 2.84276 R10 2.63198 0.00067 -0.00020 -0.00650 -0.00478 2.62720 R11 2.05900 0.00018 0.00021 0.00012 0.00033 2.05933 R12 2.05643 0.00013 -0.00002 -0.00004 -0.00006 2.05636 R13 2.08963 0.00046 0.00118 0.00952 0.01070 2.10033 R14 3.45231 -0.00004 0.00017 -0.02588 -0.01516 3.43715 R15 2.09270 0.00040 0.00058 0.00854 0.00912 2.10181 R16 2.09937 0.00012 0.00062 -0.00171 -0.00109 2.09828 R17 2.70769 -0.00280 -0.00686 -0.01800 -0.03633 2.67136 R18 2.09978 0.00005 0.00024 0.00337 0.00361 2.10339 R19 3.17163 -0.00154 -0.01267 0.04267 0.02842 3.20005 R20 2.76185 -0.00033 -0.00057 0.00480 0.00423 2.76608 A1 2.09352 -0.00031 -0.00029 -0.00191 0.00019 2.09372 A2 2.09615 0.00011 0.00023 0.00496 0.00399 2.10014 A3 2.09350 0.00019 0.00006 -0.00304 -0.00418 2.08932 A4 2.10609 -0.00006 -0.00050 0.00509 -0.00054 2.10555 A5 2.08960 -0.00004 0.00053 -0.00042 0.00268 2.09228 A6 2.08748 0.00010 -0.00003 -0.00466 -0.00213 2.08535 A7 2.08411 0.00012 0.00048 -0.00471 -0.00422 2.07989 A8 2.07204 0.00081 0.00378 -0.03346 -0.00836 2.06368 A9 2.12702 -0.00093 -0.00428 0.03800 0.01180 2.13882 A10 2.08342 0.00044 0.00134 0.00056 0.01218 2.09560 A11 2.16165 0.00002 -0.00041 0.02715 -0.01798 2.14367 A12 2.03805 -0.00045 -0.00090 -0.02820 0.00471 2.04276 A13 2.10819 0.00003 -0.00090 0.00309 -0.00618 2.10201 A14 2.08817 0.00007 0.00068 -0.00564 -0.00077 2.08740 A15 2.08683 -0.00009 0.00021 0.00255 0.00694 2.09377 A16 2.09101 -0.00022 -0.00014 -0.00206 -0.00142 2.08959 A17 2.09462 0.00021 0.00012 -0.00314 -0.00341 2.09121 A18 2.09754 0.00001 0.00002 0.00522 0.00484 2.10238 A19 1.95007 0.00000 0.00000 -0.02248 -0.01807 1.93199 A20 1.94167 -0.00005 -0.00240 0.07092 0.05478 1.99645 A21 1.92857 0.00006 -0.00287 -0.02980 -0.03046 1.89811 A22 1.90049 0.00004 0.00484 -0.00738 0.00336 1.90385 A23 1.85649 -0.00013 0.00057 -0.00759 -0.00904 1.84746 A24 1.88337 0.00008 0.00007 -0.00671 -0.00402 1.87935 A25 1.93942 -0.00038 0.00121 0.01159 0.03403 1.97344 A26 2.03567 0.00083 -0.00847 -0.01524 -0.08952 1.94616 A27 1.93439 0.00004 -0.00037 -0.02781 -0.01904 1.91535 A28 1.79173 -0.00031 0.00099 -0.01981 0.00455 1.79628 A29 1.91020 0.00011 -0.00062 -0.00078 -0.00524 1.90497 A30 1.84387 -0.00034 0.00776 0.05504 0.08068 1.92455 A31 1.70707 -0.00069 -0.01751 -0.00217 -0.05197 1.65511 A32 1.87379 0.00037 -0.00042 0.01079 0.00379 1.87758 A33 1.94593 0.00037 0.01461 -0.05345 -0.03233 1.91359 A34 2.13167 0.00020 -0.00409 -0.08277 -0.14450 1.98717 D1 0.00308 0.00000 0.00006 -0.00560 -0.00553 -0.00244 D2 -3.13410 -0.00003 -0.00052 -0.00623 -0.00749 -3.14158 D3 -3.14154 -0.00001 -0.00010 -0.00261 -0.00236 3.13928 D4 0.00447 -0.00004 -0.00069 -0.00324 -0.00432 0.00014 D5 0.00296 0.00001 0.00040 0.00181 0.00273 0.00569 D6 3.14021 -0.00001 0.00001 0.00397 0.00406 -3.13892 D7 -3.13560 0.00002 0.00056 -0.00118 -0.00043 -3.13604 D8 0.00164 0.00000 0.00017 0.00097 0.00090 0.00254 D9 -0.00465 -0.00003 -0.00065 0.00296 0.00140 -0.00324 D10 3.13122 -0.00004 -0.00240 -0.03060 -0.03471 3.09651 D11 3.13254 0.00000 -0.00006 0.00360 0.00336 3.13591 D12 -0.01478 -0.00001 -0.00181 -0.02996 -0.03275 -0.04753 D13 0.00020 0.00005 0.00076 0.00339 0.00548 0.00567 D14 -3.12801 -0.00017 -0.00418 0.04804 0.04529 -3.08272 D15 -3.13548 0.00006 0.00252 0.03829 0.04329 -3.09219 D16 0.01950 -0.00016 -0.00241 0.08294 0.08310 0.10260 D17 0.41001 -0.00006 -0.00277 0.27263 0.27283 0.68284 D18 2.53815 -0.00005 0.00174 0.29773 0.30384 2.84199 D19 -1.65338 0.00006 -0.00161 0.31594 0.31358 -1.33979 D20 -2.73747 -0.00006 -0.00454 0.23805 0.23537 -2.50210 D21 -0.60932 -0.00005 -0.00003 0.26315 0.26638 -0.34295 D22 1.48234 0.00006 -0.00338 0.28136 0.27612 1.75846 D23 0.00586 -0.00004 -0.00030 -0.00720 -0.00832 -0.00246 D24 -3.13341 -0.00006 0.00002 -0.00667 -0.00672 -3.14013 D25 3.13499 0.00016 0.00429 -0.04833 -0.04606 3.08894 D26 -0.00427 0.00015 0.00461 -0.04780 -0.04445 -0.04873 D27 -1.91308 0.00020 -0.02028 -0.54517 -0.55781 -2.47089 D28 0.13181 0.00008 -0.02388 -0.57293 -0.58850 -0.45669 D29 2.24206 0.00029 -0.02007 -0.53291 -0.56106 1.68100 D30 1.24158 -0.00002 -0.02510 -0.50178 -0.51919 0.72239 D31 -2.99671 -0.00014 -0.02870 -0.52954 -0.54988 2.73659 D32 -0.88647 0.00007 -0.02489 -0.48952 -0.52244 -1.40891 D33 -0.00746 0.00001 -0.00028 0.00461 0.00421 -0.00326 D34 3.13849 0.00003 0.00012 0.00247 0.00289 3.14137 D35 3.13180 0.00003 -0.00060 0.00408 0.00259 3.13440 D36 -0.00543 0.00004 -0.00021 0.00194 0.00127 -0.00416 D37 0.92301 0.00033 0.02041 -0.16692 -0.15302 0.76999 D38 -1.09265 0.00010 0.01178 -0.11101 -0.09862 -1.19127 D39 3.07969 0.00032 0.02215 -0.15305 -0.13553 2.94415 D40 1.06402 0.00009 0.01352 -0.09714 -0.08112 0.98290 D41 -1.19527 0.00023 0.02538 -0.16934 -0.14655 -1.34182 D42 3.07225 0.00001 0.01674 -0.11343 -0.09214 2.98011 D43 0.42013 0.00068 0.05761 0.65399 0.69135 1.11147 D44 2.54457 0.00046 0.05503 0.64539 0.68748 -3.05113 D45 -1.73740 0.00033 0.05772 0.65706 0.71647 -1.02092 D46 -0.87830 -0.00070 -0.05308 -0.29679 -0.32484 -1.20314 D47 1.07978 -0.00050 -0.05784 -0.30227 -0.35247 0.72731 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.896870 0.001800 NO RMS Displacement 0.253069 0.001200 NO Predicted change in Energy=-1.648719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026178 -0.935903 0.018541 2 6 0 -1.763463 -1.519171 0.025080 3 6 0 -0.601356 -0.719275 0.096383 4 6 0 -0.733655 0.668904 0.156553 5 6 0 -2.014719 1.257150 0.152745 6 6 0 -3.154051 0.463229 0.086310 7 1 0 0.743995 -2.294838 -0.507254 8 1 0 -3.918247 -1.556999 -0.038712 9 1 0 -1.666016 -2.602529 -0.027448 10 6 0 0.728876 -1.405607 0.159340 11 6 0 0.446983 1.601144 0.160021 12 1 0 -2.109080 2.341839 0.198588 13 1 0 -4.143130 0.916939 0.083553 14 1 0 0.311518 2.472299 0.835034 15 16 0 2.144997 -0.337190 -0.242331 16 8 0 1.601286 0.973607 0.681671 17 8 0 2.058804 -0.005423 -1.665376 18 1 0 0.881590 -1.795665 1.189677 19 1 0 0.640471 1.966638 -0.873368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390932 0.000000 3 C 2.435723 1.412590 0.000000 4 C 2.801806 2.421872 1.395767 0.000000 5 C 2.418789 2.790589 2.430438 1.409672 0.000000 6 C 1.406597 2.422270 2.813302 2.430135 1.390252 7 H 4.041951 2.678130 2.157949 3.377551 4.545626 8 H 1.088497 2.156060 3.423711 3.890296 3.402868 9 H 2.151696 1.089000 2.166906 3.406675 3.879586 10 C 3.786935 2.498535 1.498177 2.538228 3.823302 11 C 4.303426 3.826310 2.547039 1.504323 2.485632 12 H 3.408383 3.880329 3.413809 2.166165 1.089750 13 H 2.164448 3.406005 3.901477 3.419265 2.156540 14 H 4.839702 4.570930 3.400748 2.192021 2.711731 15 S 5.212251 4.092022 2.793416 3.075381 4.472275 16 O 5.049692 4.238701 2.839022 2.412580 3.665468 17 O 5.436765 4.445087 3.269531 3.401760 4.636081 18 H 4.169101 2.903281 2.133785 3.122573 4.333995 19 H 4.760731 4.328622 3.113949 2.152457 2.933653 6 7 8 9 10 6 C 0.000000 7 H 4.811861 0.000000 8 H 2.163550 4.743462 0.000000 9 H 3.409701 2.476498 2.483103 0.000000 10 C 4.309873 1.111444 4.653805 2.683845 0.000000 11 C 3.777265 3.963855 5.391530 4.708586 3.019936 12 H 2.152614 5.489719 4.304688 4.969323 4.700945 13 H 1.088181 5.877802 2.487146 4.305238 5.397815 14 H 4.075183 4.971355 5.906741 5.514381 3.958396 15 S 5.369225 2.421854 6.188079 4.438666 1.818860 16 O 4.819561 3.582069 6.114586 4.895596 2.587390 17 O 5.519230 2.882949 6.385810 4.827221 2.656843 18 H 4.754621 1.774170 4.960276 2.936447 1.112232 19 H 4.192806 4.278426 5.821905 5.187750 3.527936 11 12 13 14 15 11 C 0.000000 12 H 2.661499 0.000000 13 H 4.641457 2.486148 0.000000 14 H 1.110362 2.506268 4.777840 0.000000 15 S 2.608117 5.046660 6.420248 3.523576 0.000000 16 O 1.413625 3.983998 5.775749 1.983204 1.693396 17 O 2.917379 5.133737 6.509493 3.929907 1.463748 18 H 3.575945 5.200510 5.816317 4.320448 2.402913 19 H 1.113066 2.974878 4.990031 1.811779 2.823017 16 17 18 19 16 O 0.000000 17 O 2.583883 0.000000 18 H 2.906011 3.569612 0.000000 19 H 2.080245 2.554989 4.297582 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 -2.973982 -0.843952 -0.121871 2 6 0 -1.736821 -1.446902 0.079563 3 6 0 -0.563840 -0.666529 0.182234 4 6 0 -0.658917 0.721868 0.075097 5 6 0 -1.914449 1.330424 -0.126085 6 6 0 -3.065089 0.556097 -0.222245 7 1 0 0.786548 -2.325631 -0.101631 8 1 0 -3.874362 -1.450300 -0.202395 9 1 0 -1.667828 -2.530947 0.157068 10 6 0 0.731623 -1.366804 0.457782 11 6 0 0.543381 1.625716 0.098053 12 1 0 -1.979658 2.414978 -0.210026 13 1 0 -4.034487 1.025512 -0.377341 14 1 0 0.367376 2.569845 0.655320 15 16 0 2.213077 -0.377861 0.089630 16 8 0 1.619490 1.038931 0.802332 17 8 0 2.280872 -0.207019 -1.362532 18 1 0 0.767750 -1.641097 1.535055 19 1 0 0.851087 1.868614 -0.943693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2064962 0.7345753 0.6159207 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 343.8896279948 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999073 -0.041498 0.011419 0.000333 Ang= -4.93 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) = -0.766086391973E-01 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 0.9978 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 -0.000111690 0.003362544 0.000128998 2 6 0.001548594 0.000113293 0.000093914 3 6 0.002930506 -0.007259731 0.001126128 4 6 -0.005266000 0.007612581 -0.001499708 5 6 0.000847141 -0.001178456 -0.000259631 6 6 -0.000580894 -0.003687269 -0.000159405 7 1 -0.000131252 0.001685690 0.000641461 8 1 0.000150743 -0.000103453 -0.000045095 9 1 -0.000193670 0.000293483 0.000043360 10 6 -0.005030647 -0.004705657 -0.001261490 11 6 -0.008261588 0.004936729 0.000282556 12 1 -0.000152519 -0.000301387 0.000054134 13 1 0.000154800 0.000020679 0.000045199 14 1 -0.000641236 -0.000213636 0.000042304 15 16 0.001228338 -0.006043922 0.003206039 16 8 0.011509090 0.002224384 0.000037001 17 8 0.000345453 0.001599071 -0.001495221 18 1 0.000437657 0.000598086 -0.000950728 19 1 0.001217174 0.001046972 -0.000029817 ------------------------------------------------------------------- Cartesian Forces: Max 0.011509090 RMS 0.003022803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010833742 RMS 0.001757011 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 14 DE= 9.90D-04 DEPred=-1.65D-04 R=-6.00D+00 Trust test=-6.00D+00 RLast= 1.84D+00 DXMaxT set to 4.83D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57553. Iteration 1 RMS(Cart)= 0.10456829 RMS(Int)= 0.03264470 Iteration 2 RMS(Cart)= 0.04158602 RMS(Int)= 0.00298454 Iteration 3 RMS(Cart)= 0.00166880 RMS(Int)= 0.00260196 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00260196 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00260196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62848 -0.00012 0.00171 0.00000 0.00101 2.62949 R2 2.65808 -0.00305 -0.00530 0.00000 -0.00643 2.65166 R3 2.05696 -0.00006 0.00020 0.00000 0.00020 2.05716 R4 2.66941 -0.00167 -0.00475 0.00000 -0.00433 2.66508 R5 2.05791 -0.00031 -0.00010 0.00000 -0.00010 2.05781 R6 2.63762 0.00764 0.00709 0.00000 0.00861 2.64623 R7 2.83114 -0.00189 -0.01042 0.00000 -0.01220 2.81895 R8 2.66389 -0.00094 -0.00288 0.00000 -0.00218 2.66171 R9 2.84276 0.00380 -0.00073 0.00000 0.00143 2.84419 R10 2.62720 0.00087 0.00253 0.00000 0.00210 2.62930 R11 2.05933 -0.00028 0.00004 0.00000 0.00004 2.05937 R12 2.05636 -0.00013 0.00002 0.00000 0.00002 2.05638 R13 2.10033 -0.00174 -0.00487 0.00000 -0.00487 2.09545 R14 3.43715 0.00233 0.00891 0.00000 0.00709 3.44423 R15 2.10181 -0.00103 -0.00462 0.00000 -0.00462 2.09720 R16 2.09828 -0.00006 0.00131 0.00000 0.00131 2.09959 R17 2.67136 0.01083 0.01341 0.00000 0.01525 2.68661 R18 2.10339 0.00058 -0.00182 0.00000 -0.00182 2.10157 R19 3.20005 0.00410 -0.03021 0.00000 -0.03046 3.16959 R20 2.76608 0.00180 -0.00306 0.00000 -0.00306 2.76302 A1 2.09372 0.00089 -0.00043 0.00000 -0.00087 2.09284 A2 2.10014 -0.00062 -0.00204 0.00000 -0.00182 2.09832 A3 2.08932 -0.00027 0.00247 0.00000 0.00270 2.09202 A4 2.10555 0.00039 -0.00023 0.00000 0.00091 2.10646 A5 2.09228 -0.00036 -0.00096 0.00000 -0.00153 2.09075 A6 2.08535 -0.00002 0.00119 0.00000 0.00062 2.08597 A7 2.07989 -0.00071 0.00296 0.00000 0.00273 2.08262 A8 2.06368 -0.00219 0.00895 0.00000 0.00423 2.06791 A9 2.13882 0.00291 -0.01146 0.00000 -0.00641 2.13241 A10 2.09560 -0.00163 -0.00555 0.00000 -0.00754 2.08806 A11 2.14367 -0.00135 0.00990 0.00000 0.01907 2.16273 A12 2.04276 0.00298 -0.00369 0.00000 -0.01061 2.03215 A13 2.10201 0.00036 0.00258 0.00000 0.00427 2.10628 A14 2.08740 0.00000 0.00119 0.00000 0.00034 2.08774 A15 2.09377 -0.00036 -0.00376 0.00000 -0.00461 2.08916 A16 2.08959 0.00069 0.00067 0.00000 0.00051 2.09010 A17 2.09121 -0.00026 0.00209 0.00000 0.00218 2.09339 A18 2.10238 -0.00044 -0.00277 0.00000 -0.00269 2.09969 A19 1.93199 -0.00006 0.01040 0.00000 0.00939 1.94139 A20 1.99645 0.00011 -0.03415 0.00000 -0.03070 1.96575 A21 1.89811 0.00028 0.01439 0.00000 0.01368 1.91179 A22 1.90385 0.00024 0.00335 0.00000 0.00161 1.90546 A23 1.84746 0.00025 0.00582 0.00000 0.00628 1.85374 A24 1.87935 -0.00084 0.00239 0.00000 0.00205 1.88140 A25 1.97344 0.00062 -0.01826 0.00000 -0.02195 1.95149 A26 1.94616 -0.00088 0.04227 0.00000 0.05564 2.00180 A27 1.91535 0.00048 0.01055 0.00000 0.00795 1.92330 A28 1.79628 0.00108 -0.00154 0.00000 -0.00580 1.79048 A29 1.90497 -0.00037 0.00234 0.00000 0.00326 1.90823 A30 1.92455 -0.00096 -0.03795 0.00000 -0.04202 1.88253 A31 1.65511 0.00180 0.01076 0.00000 0.01717 1.67228 A32 1.87758 -0.00006 -0.00264 0.00000 -0.00144 1.87614 A33 1.91359 -0.00165 0.03457 0.00000 0.03319 1.94678 A34 1.98717 0.00036 0.07870 0.00000 0.08972 2.07689 D1 -0.00244 0.00001 0.00325 0.00000 0.00315 0.00071 D2 -3.14158 -0.00006 0.00374 0.00000 0.00379 -3.13779 D3 3.13928 0.00004 0.00125 0.00000 0.00115 3.14043 D4 0.00014 -0.00003 0.00174 0.00000 0.00179 0.00193 D5 0.00569 0.00010 -0.00113 0.00000 -0.00123 0.00446 D6 -3.13892 0.00005 -0.00233 0.00000 -0.00227 -3.14119 D7 -3.13604 0.00007 0.00086 0.00000 0.00076 -3.13527 D8 0.00254 0.00002 -0.00033 0.00000 -0.00028 0.00226 D9 -0.00324 -0.00017 -0.00151 0.00000 -0.00125 -0.00449 D10 3.09651 0.00000 0.01736 0.00000 0.01750 3.11401 D11 3.13591 -0.00010 -0.00200 0.00000 -0.00189 3.13402 D12 -0.04753 0.00007 0.01687 0.00000 0.01686 -0.03067 D13 0.00567 0.00022 -0.00232 0.00000 -0.00256 0.00311 D14 -3.08272 0.00012 -0.03063 0.00000 -0.03116 -3.11388 D15 -3.09219 0.00017 -0.02216 0.00000 -0.02231 -3.11450 D16 0.10260 0.00008 -0.05046 0.00000 -0.05091 0.05169 D17 0.68284 0.00029 -0.16006 0.00000 -0.16080 0.52204 D18 2.84199 0.00065 -0.17297 0.00000 -0.17427 2.66772 D19 -1.33979 -0.00015 -0.18224 0.00000 -0.18211 -1.52190 D20 -2.50210 0.00037 -0.14043 0.00000 -0.14124 -2.64334 D21 -0.34295 0.00073 -0.15334 0.00000 -0.15471 -0.49766 D22 1.75846 -0.00007 -0.16261 0.00000 -0.16255 1.59591 D23 -0.00246 -0.00011 0.00446 0.00000 0.00450 0.00204 D24 -3.14013 -0.00009 0.00389 0.00000 0.00378 -3.13635 D25 3.08894 -0.00015 0.03119 0.00000 0.03189 3.12083 D26 -0.04873 -0.00012 0.03063 0.00000 0.03117 -0.01756 D27 -2.47089 -0.00001 0.29887 0.00000 0.29758 -2.17332 D28 -0.45669 0.00116 0.31260 0.00000 0.31242 -0.14426 D29 1.68100 -0.00032 0.30097 0.00000 0.30279 1.98379 D30 0.72239 0.00002 0.27138 0.00000 0.26977 0.99216 D31 2.73659 0.00120 0.28510 0.00000 0.28462 3.02121 D32 -1.40891 -0.00028 0.27348 0.00000 0.27499 -1.13392 D33 -0.00326 -0.00004 -0.00272 0.00000 -0.00259 -0.00585 D34 3.14137 0.00001 -0.00154 0.00000 -0.00156 3.13982 D35 3.13440 -0.00007 -0.00215 0.00000 -0.00186 3.13254 D36 -0.00416 -0.00001 -0.00096 0.00000 -0.00082 -0.00498 D37 0.76999 -0.00088 0.11038 0.00000 0.11148 0.88147 D38 -1.19127 0.00022 0.06963 0.00000 0.06951 -1.12176 D39 2.94415 -0.00069 0.10221 0.00000 0.10296 3.04712 D40 0.98290 0.00041 0.06146 0.00000 0.06099 1.04388 D41 -1.34182 -0.00070 0.11208 0.00000 0.11226 -1.22956 D42 2.98011 0.00039 0.07133 0.00000 0.07028 3.05040 D43 1.11147 -0.00282 -0.33493 0.00000 -0.33244 0.77903 D44 -3.05113 -0.00188 -0.33552 0.00000 -0.33337 2.89868 D45 -1.02092 -0.00216 -0.34927 0.00000 -0.35012 -1.37104 D46 -1.20314 0.00220 0.12893 0.00000 0.12413 -1.07901 D47 0.72731 0.00251 0.13964 0.00000 0.13817 0.86548 Item Value Threshold Converged? Maximum Force 0.010834 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.542920 0.001800 NO RMS Displacement 0.140712 0.001200 NO Predicted change in Energy=-1.058411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010082 -0.936595 -0.032519 2 6 0 -1.748194 -1.520206 0.024239 3 6 0 -0.590194 -0.722279 0.130495 4 6 0 -0.719218 0.671430 0.173383 5 6 0 -1.999990 1.254519 0.113781 6 6 0 -3.137901 0.459952 0.015198 7 1 0 0.727596 -2.371881 -0.311317 8 1 0 -3.898813 -1.559737 -0.115597 9 1 0 -1.651035 -2.604043 -0.016525 10 6 0 0.735079 -1.400656 0.223709 11 6 0 0.446165 1.620703 0.251001 12 1 0 -2.099746 2.339340 0.142226 13 1 0 -4.124530 0.916882 -0.028774 14 1 0 0.363791 2.305124 1.122335 15 16 0 2.095748 -0.373016 -0.420066 16 8 0 1.706304 0.997972 0.464228 17 8 0 1.858951 -0.175252 -1.849274 18 1 0 0.958953 -1.633524 1.285445 19 1 0 0.515740 2.220416 -0.682959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391468 0.000000 3 C 2.434823 1.410299 0.000000 4 C 2.806457 2.425759 1.400325 0.000000 5 C 2.417162 2.787564 2.428071 1.408517 0.000000 6 C 1.403196 2.419171 2.811009 2.433059 1.391365 7 H 4.013478 2.639599 2.157071 3.404401 4.557543 8 H 1.088601 2.155523 3.421821 3.895054 3.402673 9 H 2.151197 1.088947 2.165187 3.410729 3.876500 10 C 3.782490 2.494138 1.491722 2.532006 3.813481 11 C 4.308805 3.838222 2.564786 1.505079 2.477215 12 H 3.404556 3.877319 3.413560 2.165352 1.089770 13 H 2.162727 3.404288 3.899198 3.420127 2.155921 14 H 4.819279 4.505491 3.325508 2.177699 2.776403 15 S 5.151438 4.036006 2.763944 3.060569 4.439474 16 O 5.121875 4.297484 2.888693 2.464625 3.731654 17 O 5.252402 4.281408 3.196409 3.384518 4.559523 18 H 4.239809 2.988667 2.136384 3.060352 4.297549 19 H 4.777155 4.429197 3.247191 2.158193 2.810097 6 7 8 9 10 6 C 0.000000 7 H 4.802911 0.000000 8 H 2.162230 4.701228 0.000000 9 H 3.405854 2.408046 2.480504 0.000000 10 C 4.301780 1.108867 4.649020 2.683168 0.000000 11 C 3.774716 4.041798 5.397077 4.724225 3.035265 12 H 2.150815 5.513181 4.301851 4.966244 4.693660 13 H 1.088189 5.868468 2.488399 4.302934 5.389855 14 H 4.110020 4.905312 5.885527 5.427379 3.831213 15 S 5.317365 2.424691 6.118478 4.379350 1.822611 16 O 4.894631 3.593779 6.188329 4.947460 2.598951 17 O 5.371058 2.910404 6.170437 4.645212 2.657435 18 H 4.772880 1.774358 5.056308 3.073934 1.109789 19 H 4.115307 4.612179 5.839498 5.330521 3.739294 11 12 13 14 15 11 C 0.000000 12 H 2.647628 0.000000 13 H 4.633023 2.480400 0.000000 14 H 1.111054 2.651565 4.837076 0.000000 15 S 2.673270 5.027446 6.364653 3.542754 0.000000 16 O 1.421692 4.048329 5.852201 1.985973 1.677275 17 O 3.103639 5.095147 6.348939 4.149485 1.462128 18 H 3.452973 5.142591 5.837255 3.986699 2.406231 19 H 1.112105 2.745148 4.864079 1.813656 3.048185 16 17 18 19 16 O 0.000000 17 O 2.598470 0.000000 18 H 2.856170 3.572536 0.000000 19 H 2.056174 2.983913 4.350162 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 -2.934280 -0.870476 -0.138106 2 6 0 -1.699606 -1.444212 0.149276 3 6 0 -0.547192 -0.642510 0.284034 4 6 0 -0.653386 0.744141 0.120223 5 6 0 -1.906481 1.317020 -0.172157 6 6 0 -3.039797 0.519648 -0.297413 7 1 0 0.781557 -2.340990 0.233581 8 1 0 -3.818751 -1.496624 -0.241563 9 1 0 -1.619296 -2.523574 0.268996 10 6 0 0.744242 -1.305252 0.627840 11 6 0 0.512688 1.691768 0.207028 12 1 0 -1.987885 2.395664 -0.304437 13 1 0 -4.005186 0.968907 -0.521794 14 1 0 0.340671 2.490107 0.960357 15 16 0 2.191385 -0.380104 0.018096 16 8 0 1.726284 1.100883 0.653400 17 8 0 2.129894 -0.380788 -1.442739 18 1 0 0.835872 -1.390008 1.730587 19 1 0 0.704301 2.156666 -0.784905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1215713 0.7462952 0.6250127 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 343.6238135237 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.016967 0.005398 -0.000458 Ang= -2.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.021070 -0.006860 -0.000175 Ang= 2.54 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) = -0.778057581839E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 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 -0.000430897 0.001538547 0.000045150 2 6 0.000944740 -0.000196806 -0.000023421 3 6 0.001190905 -0.002932886 0.000258711 4 6 -0.001938235 0.003481880 0.000538307 5 6 0.000593888 -0.000219633 -0.000125619 6 6 -0.000526286 -0.001677563 -0.000165113 7 1 0.000164689 0.000872331 0.000387827 8 1 0.000017333 -0.000088136 -0.000008188 9 1 -0.000126339 0.000107840 0.000031554 10 6 -0.002259386 -0.002319714 -0.000432379 11 6 -0.003073943 0.000852309 -0.001063332 12 1 -0.000089004 -0.000075525 0.000031600 13 1 0.000019263 0.000051038 0.000008193 14 1 0.000097759 -0.000122459 0.000179604 15 16 0.000840229 -0.004118854 -0.000137058 16 8 0.003859648 0.003477226 0.001462392 17 8 -0.000009769 0.001107363 -0.000697187 18 1 0.000272929 0.000043757 -0.000335149 19 1 0.000452475 0.000219284 0.000044108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118854 RMS 0.001359049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003668752 RMS 0.000766037 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 17 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00803 0.01471 0.01545 0.01684 Eigenvalues --- 0.02074 0.02088 0.02105 0.02116 0.02119 Eigenvalues --- 0.02133 0.04319 0.04995 0.05353 0.06765 Eigenvalues --- 0.07349 0.10350 0.11012 0.11366 0.11868 Eigenvalues --- 0.12726 0.15979 0.16000 0.16014 0.16024 Eigenvalues --- 0.17435 0.17584 0.20630 0.21997 0.22583 Eigenvalues --- 0.22770 0.24494 0.26522 0.30792 0.32510 Eigenvalues --- 0.32776 0.33001 0.33582 0.34238 0.34889 Eigenvalues --- 0.34911 0.35001 0.35037 0.38023 0.41301 Eigenvalues --- 0.42378 0.44061 0.45751 0.46259 0.49495 Eigenvalues --- 0.86298 RFO step: Lambda=-4.07084139D-04 EMin= 5.97406241D-04 Quartic linear search produced a step of -0.05311. Iteration 1 RMS(Cart)= 0.01445717 RMS(Int)= 0.00019593 Iteration 2 RMS(Cart)= 0.00018173 RMS(Int)= 0.00009539 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 0.00042 0.00010 0.00172 0.00180 2.63129 R2 2.65166 -0.00120 -0.00015 -0.00323 -0.00341 2.64825 R3 2.05716 0.00004 0.00001 0.00047 0.00048 2.05764 R4 2.66508 -0.00048 -0.00021 -0.00017 -0.00038 2.66470 R5 2.05781 -0.00012 0.00000 -0.00029 -0.00029 2.05752 R6 2.64623 0.00331 0.00020 0.00795 0.00818 2.65441 R7 2.81895 -0.00062 -0.00031 -0.00239 -0.00283 2.81612 R8 2.66171 -0.00023 -0.00015 -0.00093 -0.00105 2.66066 R9 2.84419 0.00128 -0.00014 0.00137 0.00135 2.84554 R10 2.62930 0.00072 0.00012 0.00226 0.00238 2.63167 R11 2.05937 -0.00007 0.00000 -0.00008 -0.00008 2.05929 R12 2.05638 0.00000 0.00000 0.00025 0.00025 2.05663 R13 2.09545 -0.00095 -0.00019 -0.00276 -0.00295 2.09251 R14 3.44423 0.00117 0.00045 0.00234 0.00267 3.44691 R15 2.09720 -0.00027 -0.00018 -0.00038 -0.00056 2.09663 R16 2.09959 0.00006 0.00005 -0.00059 -0.00054 2.09905 R17 2.68661 0.00364 0.00043 0.01004 0.01060 2.69721 R18 2.10157 0.00011 -0.00007 0.00000 -0.00007 2.10150 R19 3.16959 0.00367 -0.00117 0.02350 0.02233 3.19192 R20 2.76302 0.00083 -0.00012 0.00223 0.00211 2.76513 A1 2.09284 0.00034 0.00001 0.00028 0.00027 2.09311 A2 2.09832 -0.00026 -0.00009 -0.00084 -0.00092 2.09740 A3 2.09202 -0.00009 0.00009 0.00056 0.00065 2.09267 A4 2.10646 0.00018 -0.00007 0.00139 0.00134 2.10779 A5 2.09075 -0.00021 -0.00001 -0.00190 -0.00192 2.08883 A6 2.08597 0.00003 0.00008 0.00051 0.00058 2.08655 A7 2.08262 -0.00033 0.00013 -0.00147 -0.00131 2.08130 A8 2.06791 -0.00084 0.00060 -0.00740 -0.00687 2.06104 A9 2.13241 0.00117 -0.00072 0.00896 0.00827 2.14069 A10 2.08806 -0.00064 -0.00011 -0.00206 -0.00225 2.08581 A11 2.16273 -0.00040 -0.00010 -0.00086 -0.00066 2.16207 A12 2.03215 0.00103 0.00022 0.00281 0.00282 2.03496 A13 2.10628 0.00019 0.00001 0.00193 0.00199 2.10827 A14 2.08774 0.00000 0.00009 -0.00059 -0.00053 2.08721 A15 2.08916 -0.00019 -0.00010 -0.00133 -0.00146 2.08770 A16 2.09010 0.00025 0.00003 -0.00007 -0.00003 2.09007 A17 2.09339 -0.00007 0.00008 0.00063 0.00071 2.09409 A18 2.09969 -0.00018 -0.00011 -0.00056 -0.00067 2.09902 A19 1.94139 0.00007 0.00046 0.00167 0.00220 1.94359 A20 1.96575 -0.00034 -0.00152 0.00493 0.00342 1.96917 A21 1.91179 0.00048 0.00060 0.00413 0.00467 1.91646 A22 1.90546 0.00019 0.00022 -0.00642 -0.00623 1.89923 A23 1.85374 -0.00004 0.00020 -0.00177 -0.00158 1.85216 A24 1.88140 -0.00036 0.00011 -0.00308 -0.00295 1.87844 A25 1.95149 0.00015 -0.00052 0.00082 0.00017 1.95166 A26 2.00180 0.00012 0.00095 0.01015 0.01163 2.01343 A27 1.92330 0.00026 0.00055 0.00150 0.00196 1.92526 A28 1.79048 -0.00042 0.00017 -0.00675 -0.00672 1.78375 A29 1.90823 -0.00004 0.00004 0.00041 0.00046 1.90869 A30 1.88253 -0.00013 -0.00127 -0.00707 -0.00856 1.87397 A31 1.67228 0.00109 0.00008 0.02003 0.02024 1.69252 A32 1.87614 0.00037 -0.00017 0.00392 0.00399 1.88013 A33 1.94678 -0.00108 0.00143 -0.02925 -0.02796 1.91882 A34 2.07689 -0.00134 0.00250 -0.01124 -0.00852 2.06837 D1 0.00071 0.00007 0.00013 -0.00021 -0.00009 0.00061 D2 -3.13779 0.00009 0.00014 -0.00011 0.00001 -3.13779 D3 3.14043 0.00001 0.00005 -0.00051 -0.00046 3.13997 D4 0.00193 0.00003 0.00007 -0.00042 -0.00036 0.00157 D5 0.00446 -0.00002 -0.00004 -0.00031 -0.00034 0.00412 D6 -3.14119 -0.00005 -0.00009 0.00041 0.00033 -3.14086 D7 -3.13527 0.00003 0.00004 0.00000 0.00003 -3.13525 D8 0.00226 0.00001 -0.00002 0.00071 0.00069 0.00296 D9 -0.00449 -0.00004 -0.00007 -0.00013 -0.00020 -0.00469 D10 3.11401 0.00025 0.00067 0.00408 0.00469 3.11870 D11 3.13402 -0.00005 -0.00008 -0.00024 -0.00030 3.13371 D12 -0.03067 0.00023 0.00066 0.00398 0.00459 -0.02608 D13 0.00311 -0.00004 -0.00008 0.00099 0.00092 0.00403 D14 -3.11388 0.00020 -0.00117 0.00650 0.00531 -3.10857 D15 -3.11450 -0.00031 -0.00086 -0.00316 -0.00399 -3.11850 D16 0.05169 -0.00006 -0.00195 0.00235 0.00040 0.05209 D17 0.52204 0.00017 -0.00623 0.02837 0.02212 0.54416 D18 2.66772 0.00023 -0.00671 0.02484 0.01812 2.68584 D19 -1.52190 -0.00012 -0.00715 0.02699 0.01984 -1.50207 D20 -2.64334 0.00044 -0.00546 0.03256 0.02704 -2.61629 D21 -0.49766 0.00049 -0.00593 0.02903 0.02304 -0.47461 D22 1.59591 0.00015 -0.00637 0.03118 0.02476 1.62067 D23 0.00204 0.00008 0.00017 -0.00153 -0.00137 0.00067 D24 -3.13635 0.00006 0.00016 -0.00300 -0.00285 -3.13920 D25 3.12083 -0.00016 0.00119 -0.00668 -0.00549 3.11533 D26 -0.01756 -0.00018 0.00117 -0.00815 -0.00697 -0.02453 D27 -2.17332 -0.00018 0.01178 -0.02310 -0.01136 -2.18467 D28 -0.14426 -0.00053 0.01225 -0.02440 -0.01208 -0.15634 D29 1.98379 -0.00042 0.01169 -0.02523 -0.01343 1.97036 D30 0.99216 0.00008 0.01072 -0.01769 -0.00702 0.98514 D31 3.02121 -0.00028 0.01119 -0.01899 -0.00774 3.01348 D32 -1.13392 -0.00016 0.01063 -0.01982 -0.00909 -1.14301 D33 -0.00585 -0.00005 -0.00011 0.00117 0.00107 -0.00477 D34 3.13982 -0.00003 -0.00006 0.00045 0.00040 3.14022 D35 3.13254 -0.00003 -0.00010 0.00265 0.00256 3.13509 D36 -0.00498 -0.00001 -0.00004 0.00193 0.00189 -0.00310 D37 0.88147 -0.00015 0.00427 -0.03355 -0.02938 0.85209 D38 -1.12176 0.00049 0.00273 -0.01087 -0.00824 -1.13000 D39 3.04712 -0.00015 0.00396 -0.03267 -0.02876 3.01836 D40 1.04388 0.00049 0.00243 -0.00999 -0.00762 1.03627 D41 -1.22956 -0.00029 0.00438 -0.03971 -0.03536 -1.26491 D42 3.05040 0.00034 0.00285 -0.01703 -0.01421 3.03618 D43 0.77903 -0.00046 -0.01325 -0.00160 -0.01478 0.76426 D44 2.89868 -0.00050 -0.01326 0.00035 -0.01283 2.88585 D45 -1.37104 -0.00078 -0.01364 -0.00514 -0.01874 -1.38978 D46 -1.07901 0.00047 0.00531 0.02733 0.03254 -1.04648 D47 0.86548 0.00110 0.00555 0.03324 0.03852 0.90400 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.064441 0.001800 NO RMS Displacement 0.014423 0.001200 NO Predicted change in Energy=-2.059534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012350 -0.936656 -0.027160 2 6 0 -1.749073 -1.519582 0.029089 3 6 0 -0.590688 -0.722253 0.132964 4 6 0 -0.721127 0.675731 0.173920 5 6 0 -2.003258 1.254602 0.115615 6 6 0 -3.141448 0.458021 0.018769 7 1 0 0.721536 -2.367354 -0.336751 8 1 0 -3.900277 -1.561570 -0.108850 9 1 0 -1.653177 -2.603421 -0.010490 10 6 0 0.728803 -1.409529 0.218810 11 6 0 0.445027 1.625903 0.242317 12 1 0 -2.105838 2.339093 0.145029 13 1 0 -4.128429 0.914578 -0.024445 14 1 0 0.362271 2.319649 1.105845 15 16 0 2.103443 -0.381729 -0.398489 16 8 0 1.716937 1.017686 0.464808 17 8 0 1.887417 -0.161344 -1.828819 18 1 0 0.950224 -1.667625 1.274901 19 1 0 0.518631 2.214948 -0.698054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392421 0.000000 3 C 2.436402 1.410099 0.000000 4 C 2.808902 2.428384 1.404654 0.000000 5 C 2.416664 2.787148 2.429735 1.407960 0.000000 6 C 1.401392 2.418621 2.812910 2.435041 1.392622 7 H 4.010567 2.637511 2.156135 3.406233 4.554964 8 H 1.088855 2.156031 3.422909 3.897752 3.402924 9 H 2.150752 1.088793 2.165237 3.414024 3.875926 10 C 3.778933 2.487564 1.490226 2.540201 3.817381 11 C 4.311935 3.841044 2.568755 1.505795 2.479519 12 H 3.403226 3.876867 3.415797 2.164494 1.089729 13 H 2.161645 3.404312 3.901231 3.421419 2.156753 14 H 4.824447 4.511859 3.332836 2.178233 2.776798 15 S 5.159183 4.039729 2.767082 3.069865 4.450492 16 O 5.140782 4.317499 2.909062 2.479052 3.744050 17 O 5.277765 4.303567 3.210018 3.393546 4.574175 18 H 4.234580 2.976603 2.138260 3.081702 4.313515 19 H 4.780223 4.429213 3.247820 2.160215 2.818554 6 7 8 9 10 6 C 0.000000 7 H 4.799144 0.000000 8 H 2.161216 4.697061 0.000000 9 H 3.404150 2.408617 2.478828 0.000000 10 C 4.301930 1.107307 4.643152 2.674282 0.000000 11 C 3.778455 4.044487 5.400460 4.727955 3.048759 12 H 2.151014 5.511515 4.301120 4.965635 4.700297 13 H 1.088321 5.864364 2.488069 4.301556 5.390116 14 H 4.113810 4.917128 5.891405 5.435517 3.850707 15 S 5.328055 2.419956 6.125404 4.381627 1.824025 16 O 4.910812 3.618261 6.207635 4.969506 2.632165 17 O 5.393206 2.907236 6.198090 4.669675 2.663294 18 H 4.778914 1.771818 5.045134 3.050515 1.109490 19 H 4.122718 4.601000 5.842602 5.329744 3.744549 11 12 13 14 15 11 C 0.000000 12 H 2.650474 0.000000 13 H 4.636124 2.479685 0.000000 14 H 1.110770 2.648604 4.839232 0.000000 15 S 2.681709 5.041461 6.376249 3.548541 0.000000 16 O 1.427300 4.057336 5.866711 1.985234 1.689092 17 O 3.092628 5.108262 6.372109 4.134446 1.463243 18 H 3.488378 5.164292 5.843697 4.033934 2.404928 19 H 1.112066 2.759354 4.872358 1.813687 3.056812 16 17 18 19 16 O 0.000000 17 O 2.584550 0.000000 18 H 2.907747 3.574953 0.000000 19 H 2.054659 2.966306 4.376437 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 -2.941275 -0.866674 -0.139054 2 6 0 -1.705449 -1.443333 0.142080 3 6 0 -0.551012 -0.645024 0.277566 4 6 0 -0.656623 0.746764 0.120011 5 6 0 -1.911013 1.319225 -0.164853 6 6 0 -3.046203 0.522485 -0.291124 7 1 0 0.773058 -2.344217 0.185367 8 1 0 -3.826216 -1.492492 -0.243149 9 1 0 -1.627851 -2.523376 0.255907 10 6 0 0.735031 -1.321490 0.608111 11 6 0 0.512809 1.691856 0.201552 12 1 0 -1.994047 2.398605 -0.289562 13 1 0 -4.011799 0.974233 -0.510196 14 1 0 0.343998 2.493913 0.951230 15 16 0 2.193174 -0.390992 0.029269 16 8 0 1.737266 1.112027 0.650648 17 8 0 2.150286 -0.360261 -1.433022 18 1 0 0.826220 -1.439027 1.707583 19 1 0 0.707836 2.151252 -0.792234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1206680 0.7433666 0.6212422 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 343.2528633505 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002428 0.000597 0.000435 Ang= -0.29 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) = -0.779736897447E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9977 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 -0.000245630 0.000694917 0.000000799 2 6 0.000846160 0.000458352 0.000110048 3 6 -0.000624875 -0.000256474 -0.000048519 4 6 -0.000083574 -0.000098442 0.000302371 5 6 0.001034050 -0.000337710 0.000092432 6 6 -0.000080023 -0.000741583 -0.000006678 7 1 -0.000116906 0.000072083 -0.000080998 8 1 0.000099908 -0.000069701 0.000003711 9 1 -0.000075355 0.000019542 0.000038888 10 6 0.000019429 0.000607355 -0.000043288 11 6 -0.000020838 -0.000268600 -0.000742849 12 1 -0.000075774 -0.000003155 -0.000066121 13 1 0.000087346 0.000104383 -0.000003138 14 1 -0.000158227 -0.000037524 0.000192862 15 16 -0.000509710 0.001037748 0.000406244 16 8 -0.000174465 -0.001226158 0.000013883 17 8 0.000090673 -0.000179307 -0.000078315 18 1 -0.000015127 0.000137333 -0.000070595 19 1 0.000002938 0.000086942 -0.000020737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226158 RMS 0.000375721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101190 RMS 0.000241327 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.68D-04 DEPred=-2.06D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.1238D-01 3.4166D-01 Trust test= 8.15D-01 RLast= 1.14D-01 DXMaxT set to 4.83D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00821 0.01470 0.01547 0.01690 Eigenvalues --- 0.02073 0.02090 0.02106 0.02117 0.02119 Eigenvalues --- 0.02133 0.04364 0.05162 0.05511 0.06722 Eigenvalues --- 0.07310 0.10414 0.11093 0.11400 0.11926 Eigenvalues --- 0.12683 0.15931 0.16000 0.16005 0.16014 Eigenvalues --- 0.17487 0.17609 0.21170 0.21999 0.22647 Eigenvalues --- 0.23107 0.24492 0.26366 0.30992 0.32503 Eigenvalues --- 0.32805 0.33117 0.33597 0.34076 0.34889 Eigenvalues --- 0.34910 0.35002 0.35027 0.38037 0.41227 Eigenvalues --- 0.41706 0.44057 0.45769 0.46612 0.51503 Eigenvalues --- 0.86263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.11437845D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85458 0.14542 Iteration 1 RMS(Cart)= 0.02300406 RMS(Int)= 0.00038328 Iteration 2 RMS(Cart)= 0.00045813 RMS(Int)= 0.00009883 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63129 0.00004 -0.00026 -0.00006 -0.00030 2.63100 R2 2.64825 -0.00067 0.00050 -0.00123 -0.00069 2.64756 R3 2.05764 -0.00004 -0.00007 -0.00010 -0.00017 2.05747 R4 2.66470 -0.00084 0.00006 -0.00119 -0.00115 2.66355 R5 2.05752 -0.00003 0.00004 -0.00013 -0.00008 2.05744 R6 2.65441 -0.00074 -0.00119 -0.00092 -0.00216 2.65225 R7 2.81612 -0.00058 0.00041 -0.00070 -0.00021 2.81591 R8 2.66066 -0.00093 0.00015 -0.00156 -0.00143 2.65923 R9 2.84554 -0.00060 -0.00020 -0.00063 -0.00092 2.84463 R10 2.63167 0.00005 -0.00035 0.00003 -0.00030 2.63137 R11 2.05929 0.00000 0.00001 -0.00005 -0.00004 2.05925 R12 2.05663 -0.00004 -0.00004 -0.00009 -0.00013 2.05650 R13 2.09251 -0.00002 0.00043 0.00017 0.00060 2.09311 R14 3.44691 -0.00038 -0.00039 -0.00277 -0.00309 3.44382 R15 2.09663 -0.00010 0.00008 0.00018 0.00026 2.09689 R16 2.09905 0.00014 0.00008 0.00009 0.00016 2.09922 R17 2.69721 -0.00023 -0.00154 0.00141 -0.00021 2.69699 R18 2.10150 0.00006 0.00001 0.00052 0.00053 2.10203 R19 3.19192 -0.00110 -0.00325 0.00444 0.00121 3.19313 R20 2.76513 0.00004 -0.00031 0.00085 0.00055 2.76568 A1 2.09311 -0.00015 -0.00004 -0.00023 -0.00025 2.09286 A2 2.09740 -0.00004 0.00013 -0.00033 -0.00021 2.09719 A3 2.09267 0.00019 -0.00009 0.00056 0.00046 2.09313 A4 2.10779 -0.00001 -0.00019 0.00032 0.00009 2.10788 A5 2.08883 -0.00007 0.00028 -0.00056 -0.00026 2.08857 A6 2.08655 0.00008 -0.00008 0.00024 0.00018 2.08673 A7 2.08130 0.00016 0.00019 -0.00023 -0.00004 2.08127 A8 2.06104 0.00013 0.00100 -0.00242 -0.00125 2.05979 A9 2.14069 -0.00030 -0.00120 0.00261 0.00123 2.14192 A10 2.08581 0.00003 0.00033 0.00019 0.00060 2.08640 A11 2.16207 0.00015 0.00010 -0.00087 -0.00112 2.16095 A12 2.03496 -0.00018 -0.00041 0.00057 0.00042 2.03538 A13 2.10827 0.00006 -0.00029 0.00022 -0.00014 2.10813 A14 2.08721 0.00005 0.00008 0.00009 0.00020 2.08741 A15 2.08770 -0.00011 0.00021 -0.00031 -0.00006 2.08764 A16 2.09007 -0.00009 0.00000 -0.00026 -0.00025 2.08982 A17 2.09409 0.00018 -0.00010 0.00060 0.00050 2.09459 A18 2.09902 -0.00009 0.00010 -0.00034 -0.00024 2.09878 A19 1.94359 -0.00018 -0.00032 -0.00270 -0.00300 1.94059 A20 1.96917 0.00029 -0.00050 0.00742 0.00681 1.97598 A21 1.91646 -0.00008 -0.00068 -0.00255 -0.00320 1.91327 A22 1.89923 -0.00001 0.00091 -0.00080 0.00018 1.89941 A23 1.85216 0.00012 0.00023 0.00020 0.00042 1.85257 A24 1.87844 -0.00014 0.00043 -0.00198 -0.00155 1.87689 A25 1.95166 -0.00033 -0.00002 -0.00013 -0.00003 1.95163 A26 2.01343 -0.00011 -0.00169 -0.00607 -0.00828 2.00515 A27 1.92526 0.00023 -0.00028 0.00087 0.00069 1.92594 A28 1.78375 0.00010 0.00098 -0.00095 0.00018 1.78394 A29 1.90869 0.00005 -0.00007 0.00017 0.00007 1.90876 A30 1.87397 0.00007 0.00125 0.00639 0.00779 1.88176 A31 1.69252 -0.00027 -0.00294 0.00046 -0.00273 1.68979 A32 1.88013 0.00011 -0.00058 0.00181 0.00117 1.88129 A33 1.91882 0.00027 0.00407 -0.00645 -0.00231 1.91650 A34 2.06837 0.00003 0.00124 -0.01302 -0.01220 2.05617 D1 0.00061 -0.00001 0.00001 -0.00055 -0.00054 0.00008 D2 -3.13779 -0.00001 0.00000 -0.00083 -0.00083 -3.13862 D3 3.13997 -0.00001 0.00007 -0.00057 -0.00050 3.13948 D4 0.00157 -0.00001 0.00005 -0.00084 -0.00080 0.00078 D5 0.00412 -0.00001 0.00005 -0.00049 -0.00043 0.00369 D6 -3.14086 -0.00001 -0.00005 -0.00027 -0.00032 -3.14118 D7 -3.13525 -0.00001 0.00000 -0.00047 -0.00047 -3.13571 D8 0.00296 -0.00001 -0.00010 -0.00025 -0.00035 0.00260 D9 -0.00469 0.00003 0.00003 0.00147 0.00148 -0.00321 D10 3.11870 0.00001 -0.00068 -0.00093 -0.00162 3.11708 D11 3.13371 0.00004 0.00004 0.00174 0.00178 3.13549 D12 -0.02608 0.00002 -0.00067 -0.00065 -0.00132 -0.02740 D13 0.00403 -0.00004 -0.00013 -0.00135 -0.00146 0.00257 D14 -3.10857 -0.00005 -0.00077 0.00362 0.00288 -3.10569 D15 -3.11850 -0.00002 0.00058 0.00122 0.00182 -3.11668 D16 0.05209 -0.00003 -0.00006 0.00619 0.00616 0.05826 D17 0.54416 0.00000 -0.00322 0.03095 0.02777 0.57193 D18 2.68584 0.00006 -0.00263 0.03333 0.03076 2.71659 D19 -1.50207 0.00002 -0.00288 0.03393 0.03105 -1.47102 D20 -2.61629 -0.00002 -0.00393 0.02843 0.02454 -2.59175 D21 -0.47461 0.00005 -0.00335 0.03081 0.02752 -0.44709 D22 1.62067 0.00000 -0.00360 0.03141 0.02781 1.64848 D23 0.00067 0.00002 0.00020 0.00033 0.00052 0.00119 D24 -3.13920 0.00004 0.00041 0.00089 0.00131 -3.13789 D25 3.11533 0.00004 0.00080 -0.00431 -0.00354 3.11179 D26 -0.02453 0.00005 0.00101 -0.00374 -0.00275 -0.02728 D27 -2.18467 0.00008 0.00165 -0.04830 -0.04660 -2.23127 D28 -0.15634 -0.00011 0.00176 -0.05376 -0.05197 -0.20831 D29 1.97036 0.00008 0.00195 -0.04904 -0.04715 1.92321 D30 0.98514 0.00006 0.00102 -0.04346 -0.04238 0.94276 D31 3.01348 -0.00012 0.00112 -0.04893 -0.04775 2.96573 D32 -1.14301 0.00007 0.00132 -0.04420 -0.04293 -1.18594 D33 -0.00477 0.00001 -0.00016 0.00060 0.00044 -0.00434 D34 3.14022 0.00001 -0.00006 0.00038 0.00032 3.14054 D35 3.13509 -0.00001 -0.00037 0.00003 -0.00035 3.13474 D36 -0.00310 -0.00001 -0.00027 -0.00019 -0.00047 -0.00357 D37 0.85209 0.00011 0.00427 -0.02247 -0.01822 0.83386 D38 -1.13000 -0.00010 0.00120 -0.01614 -0.01493 -1.14494 D39 3.01836 0.00007 0.00418 -0.02137 -0.01720 3.00116 D40 1.03627 -0.00014 0.00111 -0.01504 -0.01391 1.02236 D41 -1.26491 0.00013 0.00514 -0.02257 -0.01742 -1.28234 D42 3.03618 -0.00008 0.00207 -0.01624 -0.01413 3.02205 D43 0.76426 0.00038 0.00215 0.05591 0.05795 0.82221 D44 2.88585 -0.00002 0.00187 0.05178 0.05357 2.93942 D45 -1.38978 0.00010 0.00272 0.05400 0.05675 -1.33302 D46 -1.04648 -0.00016 -0.00473 -0.01864 -0.02321 -1.06969 D47 0.90400 -0.00009 -0.00560 -0.01823 -0.02375 0.88025 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.077804 0.001800 NO RMS Displacement 0.023030 0.001200 NO Predicted change in Energy=-2.095683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014638 -0.936416 -0.017189 2 6 0 -1.751017 -1.518959 0.030810 3 6 0 -0.592608 -0.721781 0.126996 4 6 0 -0.723052 0.674976 0.170499 5 6 0 -2.004623 1.254037 0.120634 6 6 0 -3.143433 0.457873 0.030152 7 1 0 0.720373 -2.354841 -0.372524 8 1 0 -3.902695 -1.561668 -0.093478 9 1 0 -1.655419 -2.602769 -0.009061 10 6 0 0.726425 -1.410482 0.206253 11 6 0 0.444067 1.623932 0.227735 12 1 0 -2.106803 2.338522 0.150846 13 1 0 -4.130374 0.914902 -0.006868 14 1 0 0.346939 2.347884 1.064673 15 16 0 2.112344 -0.376653 -0.369528 16 8 0 1.703313 1.011292 0.503111 17 8 0 1.925724 -0.135455 -1.800935 18 1 0 0.935790 -1.694675 1.258239 19 1 0 0.538315 2.179429 -0.731356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392263 0.000000 3 C 2.435793 1.409489 0.000000 4 C 2.807699 2.426845 1.403509 0.000000 5 C 2.416032 2.786016 2.428514 1.407203 0.000000 6 C 1.401026 2.417992 2.812058 2.434147 1.392462 7 H 4.011047 2.639914 2.154142 3.399726 4.548934 8 H 1.088764 2.155688 3.422090 3.896459 3.402458 9 H 2.150412 1.088748 2.164762 3.412500 3.874753 10 C 3.777594 2.486014 1.490113 2.539960 3.816492 11 C 4.310222 3.838612 2.566556 1.505311 2.478785 12 H 3.402591 3.875713 3.414500 2.163918 1.089708 13 H 2.161563 3.403886 3.900313 3.420361 2.156406 14 H 4.822577 4.519155 3.344372 2.177854 2.759991 15 S 5.169470 4.048542 2.771717 3.071974 4.455202 16 O 5.130628 4.307858 2.901078 2.472041 3.735505 17 O 5.313234 4.334489 3.225320 3.399906 4.590287 18 H 4.219899 2.959120 2.135938 3.090337 4.316836 19 H 4.779331 4.415882 3.229981 2.160503 2.837036 6 7 8 9 10 6 C 0.000000 7 H 4.796093 0.000000 8 H 2.161091 4.698910 0.000000 9 H 3.403418 2.416188 2.478158 0.000000 10 C 4.300879 1.107625 4.641277 2.672281 0.000000 11 C 3.777418 4.033273 5.398664 4.725348 3.047599 12 H 2.150816 5.504044 4.300745 4.964441 4.699499 13 H 1.088255 5.861286 2.488521 4.301094 5.389000 14 H 4.101837 4.931593 5.889423 5.447137 3.873785 15 S 5.336607 2.418847 6.136869 4.391079 1.822389 16 O 4.901113 3.614382 6.197046 4.960327 2.628198 17 O 5.422293 2.901534 6.238587 4.703513 2.663234 18 H 4.773020 1.772459 5.025511 3.024078 1.109627 19 H 4.135084 4.552089 5.841685 5.310706 3.715099 11 12 13 14 15 11 C 0.000000 12 H 2.650187 0.000000 13 H 4.635005 2.479195 0.000000 14 H 1.110857 2.618400 4.821615 0.000000 15 S 2.672492 5.044221 6.385230 3.549181 0.000000 16 O 1.427186 4.050015 5.856729 1.985342 1.689732 17 O 3.066961 5.117742 6.402987 4.107461 1.463533 18 H 3.509542 5.172077 5.837500 4.089804 2.402309 19 H 1.112347 2.792892 4.890867 1.814034 3.023581 16 17 18 19 16 O 0.000000 17 O 2.583238 0.000000 18 H 2.912314 3.573469 0.000000 19 H 2.060503 2.903031 4.373232 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 -2.948215 -0.862433 -0.135620 2 6 0 -1.711493 -1.443339 0.131708 3 6 0 -0.554315 -0.648946 0.260304 4 6 0 -0.658011 0.742835 0.111883 5 6 0 -1.912425 1.320181 -0.158926 6 6 0 -3.050765 0.527380 -0.279757 7 1 0 0.770724 -2.342071 0.126419 8 1 0 -3.835349 -1.485760 -0.234936 9 1 0 -1.635915 -2.524029 0.240199 10 6 0 0.731533 -1.331550 0.578243 11 6 0 0.515612 1.682714 0.183974 12 1 0 -1.993424 2.400355 -0.277782 13 1 0 -4.016706 0.983173 -0.488345 14 1 0 0.339617 2.508399 0.905967 15 16 0 2.196581 -0.390017 0.041353 16 8 0 1.721379 1.101053 0.678603 17 8 0 2.179889 -0.332393 -1.420949 18 1 0 0.813163 -1.480480 1.674796 19 1 0 0.730925 2.110356 -0.820057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1357134 0.7411413 0.6195687 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 343.3068355275 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003440 0.001292 -0.000056 Ang= -0.42 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) = -0.779949354348E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 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 -0.000462284 0.000491994 -0.000029286 2 6 0.000523999 -0.000091260 0.000079167 3 6 -0.000185316 -0.000741554 0.000066959 4 6 -0.000201886 0.000744637 -0.000059409 5 6 0.000525966 0.000089233 0.000026012 6 6 -0.000391495 -0.000558273 -0.000015631 7 1 -0.000007978 0.000040327 -0.000081818 8 1 0.000031608 -0.000083720 0.000002004 9 1 -0.000078744 -0.000044680 0.000014962 10 6 -0.000088499 -0.000199693 -0.000063915 11 6 0.000037350 0.000076766 -0.000077966 12 1 -0.000099995 0.000044168 -0.000022280 13 1 0.000022417 0.000093422 0.000002344 14 1 -0.000004063 0.000036314 0.000100357 15 16 0.000072712 0.000605633 0.000484834 16 8 0.000012677 -0.000365947 -0.000462889 17 8 0.000012042 -0.000067162 -0.000138385 18 1 0.000089952 0.000014064 0.000018404 19 1 0.000191537 -0.000084270 0.000156538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744637 RMS 0.000260331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660270 RMS 0.000128817 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -2.12D-05 DEPred=-2.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.1238D-01 5.2311D-01 Trust test= 1.01D+00 RLast= 1.74D-01 DXMaxT set to 5.23D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00861 0.01463 0.01539 0.01668 Eigenvalues --- 0.02071 0.02086 0.02104 0.02116 0.02119 Eigenvalues --- 0.02133 0.04359 0.05201 0.05431 0.06675 Eigenvalues --- 0.07329 0.10470 0.11126 0.11579 0.11663 Eigenvalues --- 0.12610 0.15685 0.15993 0.16001 0.16016 Eigenvalues --- 0.17323 0.17730 0.20877 0.22000 0.22605 Eigenvalues --- 0.23010 0.24502 0.26311 0.31438 0.32474 Eigenvalues --- 0.32962 0.33084 0.33613 0.34318 0.34892 Eigenvalues --- 0.34927 0.35002 0.35073 0.38101 0.39978 Eigenvalues --- 0.41423 0.43620 0.45756 0.45867 0.55600 Eigenvalues --- 0.86250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-3.05609747D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94591 0.04551 0.00858 Iteration 1 RMS(Cart)= 0.00270662 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63100 0.00046 0.00000 0.00088 0.00088 2.63187 R2 2.64756 -0.00021 0.00007 -0.00082 -0.00076 2.64680 R3 2.05747 0.00002 0.00001 0.00003 0.00004 2.05750 R4 2.66355 -0.00007 0.00007 -0.00051 -0.00045 2.66310 R5 2.05744 0.00004 0.00001 0.00007 0.00008 2.05752 R6 2.65225 0.00066 0.00005 0.00114 0.00119 2.65344 R7 2.81591 0.00012 0.00004 0.00011 0.00014 2.81605 R8 2.65923 -0.00008 0.00009 -0.00062 -0.00054 2.65869 R9 2.84463 0.00016 0.00004 0.00010 0.00014 2.84477 R10 2.63137 0.00047 0.00000 0.00090 0.00089 2.63227 R11 2.05925 0.00005 0.00000 0.00013 0.00014 2.05939 R12 2.05650 0.00002 0.00000 0.00003 0.00003 2.05653 R13 2.09311 0.00001 -0.00001 0.00005 0.00005 2.09315 R14 3.44382 0.00019 0.00014 0.00071 0.00085 3.44467 R15 2.09689 0.00003 -0.00001 0.00001 0.00000 2.09689 R16 2.09922 0.00010 0.00000 0.00042 0.00041 2.09963 R17 2.69699 -0.00009 -0.00008 0.00001 -0.00007 2.69693 R18 2.10203 -0.00016 -0.00003 -0.00033 -0.00036 2.10168 R19 3.19313 -0.00048 -0.00026 -0.00140 -0.00166 3.19147 R20 2.76568 0.00012 -0.00005 0.00023 0.00018 2.76586 A1 2.09286 0.00002 0.00001 -0.00009 -0.00008 2.09278 A2 2.09719 -0.00010 0.00002 -0.00063 -0.00061 2.09658 A3 2.09313 0.00008 -0.00003 0.00072 0.00069 2.09381 A4 2.10788 0.00001 -0.00002 0.00019 0.00017 2.10805 A5 2.08857 -0.00009 0.00003 -0.00068 -0.00065 2.08792 A6 2.08673 0.00008 -0.00001 0.00049 0.00047 2.08720 A7 2.08127 0.00000 0.00001 -0.00006 -0.00005 2.08122 A8 2.05979 0.00016 0.00013 -0.00006 0.00006 2.05985 A9 2.14192 -0.00015 -0.00014 0.00012 0.00000 2.14192 A10 2.08640 -0.00010 -0.00001 -0.00031 -0.00033 2.08608 A11 2.16095 -0.00010 0.00007 -0.00002 0.00006 2.16102 A12 2.03538 0.00019 -0.00005 0.00037 0.00030 2.03568 A13 2.10813 0.00005 -0.00001 0.00033 0.00032 2.10845 A14 2.08741 0.00008 -0.00001 0.00050 0.00050 2.08791 A15 2.08764 -0.00012 0.00002 -0.00083 -0.00081 2.08683 A16 2.08982 0.00003 0.00001 -0.00006 -0.00004 2.08977 A17 2.09459 0.00008 -0.00003 0.00076 0.00073 2.09532 A18 2.09878 -0.00011 0.00002 -0.00071 -0.00069 2.09809 A19 1.94059 0.00000 0.00014 -0.00064 -0.00050 1.94009 A20 1.97598 0.00004 -0.00040 0.00148 0.00109 1.97707 A21 1.91327 0.00003 0.00013 0.00011 0.00024 1.91351 A22 1.89941 0.00001 0.00004 -0.00036 -0.00032 1.89909 A23 1.85257 0.00004 -0.00001 0.00068 0.00067 1.85324 A24 1.87689 -0.00012 0.00011 -0.00134 -0.00123 1.87566 A25 1.95163 -0.00003 0.00000 -0.00060 -0.00061 1.95102 A26 2.00515 0.00003 0.00035 -0.00072 -0.00035 2.00480 A27 1.92594 0.00018 -0.00005 0.00157 0.00151 1.92746 A28 1.78394 0.00002 0.00005 -0.00001 0.00003 1.78396 A29 1.90876 0.00000 -0.00001 0.00031 0.00030 1.90906 A30 1.88176 -0.00021 -0.00035 -0.00065 -0.00101 1.88076 A31 1.68979 0.00007 -0.00003 0.00077 0.00076 1.69055 A32 1.88129 -0.00003 -0.00010 -0.00032 -0.00041 1.88088 A33 1.91650 0.00003 0.00037 0.00052 0.00088 1.91739 A34 2.05617 0.00018 0.00073 -0.00014 0.00061 2.05678 D1 0.00008 0.00000 0.00003 -0.00025 -0.00022 -0.00015 D2 -3.13862 -0.00001 0.00005 -0.00025 -0.00021 -3.13883 D3 3.13948 0.00000 0.00003 -0.00012 -0.00009 3.13938 D4 0.00078 0.00000 0.00005 -0.00012 -0.00007 0.00070 D5 0.00369 0.00000 0.00003 -0.00019 -0.00016 0.00353 D6 -3.14118 0.00000 0.00001 -0.00010 -0.00009 -3.14127 D7 -3.13571 0.00000 0.00003 -0.00032 -0.00029 -3.13601 D8 0.00260 -0.00001 0.00001 -0.00023 -0.00022 0.00238 D9 -0.00321 0.00001 -0.00008 0.00086 0.00078 -0.00243 D10 3.11708 0.00000 0.00005 0.00127 0.00132 3.11840 D11 3.13549 0.00001 -0.00009 0.00086 0.00076 3.13626 D12 -0.02740 0.00001 0.00003 0.00126 0.00130 -0.02610 D13 0.00257 -0.00001 0.00007 -0.00102 -0.00095 0.00161 D14 -3.10569 -0.00003 -0.00020 -0.00231 -0.00251 -3.10820 D15 -3.11668 -0.00001 -0.00006 -0.00145 -0.00151 -3.11819 D16 0.05826 -0.00003 -0.00034 -0.00273 -0.00307 0.05519 D17 0.57193 0.00005 -0.00169 0.00677 0.00508 0.57701 D18 2.71659 0.00009 -0.00182 0.00691 0.00508 2.72168 D19 -1.47102 -0.00001 -0.00185 0.00626 0.00441 -1.46661 D20 -2.59175 0.00005 -0.00156 0.00719 0.00563 -2.58612 D21 -0.44709 0.00009 -0.00169 0.00733 0.00564 -0.44145 D22 1.64848 -0.00002 -0.00172 0.00668 0.00496 1.65344 D23 0.00119 0.00000 -0.00002 0.00060 0.00058 0.00177 D24 -3.13789 0.00001 -0.00005 0.00049 0.00044 -3.13745 D25 3.11179 0.00002 0.00024 0.00179 0.00203 3.11382 D26 -0.02728 0.00002 0.00021 0.00168 0.00189 -0.02539 D27 -2.23127 0.00005 0.00262 -0.00255 0.00007 -2.23120 D28 -0.20831 0.00008 0.00291 -0.00347 -0.00056 -0.20887 D29 1.92321 -0.00005 0.00267 -0.00363 -0.00096 1.92225 D30 0.94276 0.00004 0.00235 -0.00379 -0.00144 0.94133 D31 2.96573 0.00006 0.00265 -0.00471 -0.00207 2.96366 D32 -1.18594 -0.00006 0.00240 -0.00487 -0.00247 -1.18841 D33 -0.00434 0.00000 -0.00003 0.00002 -0.00002 -0.00435 D34 3.14054 0.00000 -0.00002 -0.00007 -0.00009 3.14045 D35 3.13474 0.00000 0.00000 0.00012 0.00012 3.13486 D36 -0.00357 0.00000 0.00001 0.00004 0.00004 -0.00352 D37 0.83386 -0.00004 0.00124 -0.00538 -0.00414 0.82973 D38 -1.14494 -0.00009 0.00088 -0.00616 -0.00528 -1.15022 D39 3.00116 -0.00001 0.00118 -0.00543 -0.00425 2.99691 D40 1.02236 -0.00006 0.00082 -0.00622 -0.00540 1.01696 D41 -1.28234 -0.00002 0.00125 -0.00552 -0.00428 -1.28661 D42 3.02205 -0.00007 0.00089 -0.00631 -0.00542 3.01663 D43 0.82221 0.00002 -0.00301 0.00468 0.00168 0.82388 D44 2.93942 0.00001 -0.00279 0.00354 0.00076 2.94018 D45 -1.33302 -0.00006 -0.00291 0.00363 0.00072 -1.33230 D46 -1.06969 -0.00003 0.00098 -0.00027 0.00069 -1.06899 D47 0.88025 -0.00003 0.00095 -0.00015 0.00081 0.88106 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.012492 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-3.792324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015611 -0.936363 -0.015152 2 6 0 -1.751529 -1.519029 0.032626 3 6 0 -0.593090 -0.722047 0.126597 4 6 0 -0.723429 0.675385 0.169118 5 6 0 -2.004886 1.254009 0.119285 6 6 0 -3.144234 0.457597 0.030489 7 1 0 0.720189 -2.352698 -0.378804 8 1 0 -3.903365 -1.562277 -0.089822 9 1 0 -1.656661 -2.602999 -0.005774 10 6 0 0.726117 -1.410786 0.203994 11 6 0 0.443767 1.624318 0.227157 12 1 0 -2.107815 2.338530 0.148253 13 1 0 -4.130848 0.915381 -0.006382 14 1 0 0.345140 2.348600 1.063924 15 16 0 2.113813 -0.375505 -0.366299 16 8 0 1.702270 1.011398 0.505116 17 8 0 1.932334 -0.134870 -1.798561 18 1 0 0.935344 -1.698723 1.254990 19 1 0 0.541119 2.179230 -0.731744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392726 0.000000 3 C 2.436111 1.409253 0.000000 4 C 2.808164 2.427153 1.404140 0.000000 5 C 2.416065 2.785936 2.428583 1.406919 0.000000 6 C 1.400626 2.417992 2.812318 2.434532 1.392936 7 H 4.011789 2.640770 2.153870 3.399049 4.547797 8 H 1.088783 2.155750 3.422096 3.896944 3.402854 9 H 2.150467 1.088791 2.164876 3.413109 3.874715 10 C 3.778046 2.485923 1.490188 2.540572 3.816633 11 C 4.310811 3.838984 2.567218 1.505386 2.478843 12 H 3.402311 3.875703 3.414966 2.164027 1.089780 13 H 2.161662 3.404267 3.900588 3.420367 2.156427 14 H 4.821829 4.518645 3.344806 2.177651 2.759184 15 S 5.171930 4.050637 2.773150 3.072618 4.455871 16 O 5.130580 4.307555 2.901169 2.471803 3.735067 17 O 5.320254 4.340506 3.229362 3.403138 4.594433 18 H 4.219538 2.957321 2.136183 3.093062 4.318958 19 H 4.782338 4.417875 3.231190 2.161524 2.839441 6 7 8 9 10 6 C 0.000000 7 H 4.795732 0.000000 8 H 2.161167 4.699524 0.000000 9 H 3.403151 2.418929 2.477467 0.000000 10 C 4.301230 1.107650 4.641269 2.672641 0.000000 11 C 3.778050 4.032400 5.399297 4.726126 3.048297 12 H 2.150800 5.503001 4.300811 4.964472 4.700176 13 H 1.088271 5.861024 2.489477 4.301232 5.389381 14 H 4.101172 4.931970 5.888623 5.446999 3.875255 15 S 5.338404 2.419016 6.139324 4.394108 1.822839 16 O 4.901078 3.614269 6.196845 4.960574 2.628788 17 O 5.428442 2.898925 6.246011 4.710269 2.663296 18 H 4.774105 1.772924 5.023966 3.020883 1.109629 19 H 4.138459 4.549177 5.845030 5.312908 3.714573 11 12 13 14 15 11 C 0.000000 12 H 2.650829 0.000000 13 H 4.635109 2.478292 0.000000 14 H 1.111076 2.618309 4.820181 0.000000 15 S 2.672178 5.045086 6.386840 3.548871 0.000000 16 O 1.427152 4.050355 5.856289 1.985491 1.688855 17 O 3.068242 5.121582 6.409143 4.108604 1.463630 18 H 3.512932 5.175432 5.838741 4.094590 2.401723 19 H 1.112159 2.795822 4.893950 1.814253 3.022183 16 17 18 19 16 O 0.000000 17 O 2.583367 0.000000 18 H 2.914660 3.572646 0.000000 19 H 2.059594 2.903212 4.375048 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 -2.949977 -0.861779 -0.134747 2 6 0 -1.712852 -1.443272 0.131851 3 6 0 -0.555223 -0.649673 0.258696 4 6 0 -0.658433 0.742777 0.110235 5 6 0 -1.912672 1.320132 -0.159894 6 6 0 -3.051916 0.527612 -0.279500 7 1 0 0.770484 -2.341324 0.117368 8 1 0 -3.837144 -1.485313 -0.232668 9 1 0 -1.638368 -2.524019 0.240951 10 6 0 0.730919 -1.333030 0.574167 11 6 0 0.515368 1.682452 0.183632 12 1 0 -1.994076 2.400288 -0.279291 13 1 0 -4.017471 0.984508 -0.487543 14 1 0 0.338173 2.507978 0.905851 15 16 0 2.197250 -0.389281 0.043174 16 8 0 1.720049 1.100261 0.680178 17 8 0 2.185560 -0.331325 -1.419261 18 1 0 0.812563 -1.486591 1.670081 19 1 0 0.733676 2.110184 -0.819505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1369937 0.7404890 0.6190247 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 343.2692719638 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 0.000212 -0.000003 Ang= -0.04 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) = -0.780009054808E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 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 -0.000240341 0.000308259 -0.000001921 2 6 0.000368923 0.000002755 0.000051486 3 6 -0.000127346 -0.000396088 0.000038634 4 6 -0.000193409 0.000427779 -0.000060373 5 6 0.000345571 0.000028273 0.000019246 6 6 -0.000200132 -0.000335213 -0.000017058 7 1 0.000002438 0.000043599 -0.000057312 8 1 0.000025072 -0.000046296 0.000002595 9 1 -0.000042814 -0.000011778 0.000009748 10 6 -0.000039861 -0.000078498 -0.000049403 11 6 -0.000026309 0.000040620 0.000006992 12 1 -0.000052821 0.000012458 -0.000017609 13 1 0.000019397 0.000050673 -0.000002320 14 1 0.000018235 -0.000003072 0.000015625 15 16 0.000024998 0.000312339 0.000299283 16 8 0.000036648 -0.000233983 -0.000287375 17 8 -0.000000521 -0.000047421 -0.000045513 18 1 0.000032926 -0.000025822 0.000004141 19 1 0.000049347 -0.000048585 0.000091132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427779 RMS 0.000153241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316431 RMS 0.000068009 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -5.97D-06 DEPred=-3.79D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.7976D-01 5.7777D-02 Trust test= 1.57D+00 RLast= 1.93D-02 DXMaxT set to 5.23D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00512 0.01456 0.01550 0.01648 Eigenvalues --- 0.02065 0.02080 0.02103 0.02117 0.02123 Eigenvalues --- 0.02133 0.04358 0.05262 0.05321 0.06672 Eigenvalues --- 0.07302 0.10445 0.11113 0.11238 0.12030 Eigenvalues --- 0.12702 0.14907 0.15992 0.16001 0.16015 Eigenvalues --- 0.17266 0.18009 0.20821 0.21998 0.22481 Eigenvalues --- 0.23112 0.24526 0.26051 0.30218 0.32357 Eigenvalues --- 0.32725 0.33125 0.33400 0.34225 0.34857 Eigenvalues --- 0.34904 0.34997 0.35057 0.35728 0.38519 Eigenvalues --- 0.41443 0.43311 0.45723 0.45849 0.55292 Eigenvalues --- 0.86294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.35034347D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.48041 -1.35027 -0.09439 -0.03574 Iteration 1 RMS(Cart)= 0.00938371 RMS(Int)= 0.00005680 Iteration 2 RMS(Cart)= 0.00006180 RMS(Int)= 0.00002651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00023 0.00132 0.00018 0.00150 2.63338 R2 2.64680 -0.00016 -0.00133 -0.00024 -0.00156 2.64524 R3 2.05750 0.00001 0.00005 -0.00002 0.00003 2.05753 R4 2.66310 -0.00015 -0.00082 -0.00051 -0.00134 2.66176 R5 2.05752 0.00001 0.00010 -0.00003 0.00007 2.05759 R6 2.65344 0.00032 0.00178 -0.00014 0.00161 2.65506 R7 2.81605 0.00005 0.00008 0.00013 0.00021 2.81625 R8 2.65869 -0.00013 -0.00102 -0.00039 -0.00142 2.65728 R9 2.84477 0.00002 0.00014 -0.00059 -0.00045 2.84431 R10 2.63227 0.00023 0.00137 0.00009 0.00147 2.63374 R11 2.05939 0.00002 0.00019 -0.00002 0.00018 2.05956 R12 2.05653 0.00000 0.00004 -0.00002 0.00001 2.05655 R13 2.09315 -0.00001 0.00004 0.00010 0.00014 2.09330 R14 3.44467 0.00005 0.00095 -0.00042 0.00054 3.44520 R15 2.09689 0.00002 0.00002 0.00003 0.00005 2.09694 R16 2.09963 0.00001 0.00061 -0.00021 0.00040 2.10003 R17 2.69693 0.00000 0.00025 0.00027 0.00053 2.69746 R18 2.10168 -0.00010 -0.00046 -0.00019 -0.00065 2.10102 R19 3.19147 -0.00029 -0.00150 -0.00088 -0.00237 3.18910 R20 2.76586 0.00004 0.00042 0.00004 0.00046 2.76632 A1 2.09278 0.00001 -0.00014 0.00001 -0.00012 2.09266 A2 2.09658 -0.00006 -0.00096 -0.00023 -0.00119 2.09539 A3 2.09381 0.00005 0.00110 0.00021 0.00131 2.09513 A4 2.10805 0.00001 0.00032 0.00014 0.00044 2.10849 A5 2.08792 -0.00005 -0.00106 -0.00017 -0.00122 2.08670 A6 2.08720 0.00004 0.00074 0.00003 0.00078 2.08799 A7 2.08122 -0.00001 -0.00012 -0.00024 -0.00034 2.08088 A8 2.05985 0.00005 -0.00032 -0.00049 -0.00074 2.05911 A9 2.14192 -0.00004 0.00045 0.00073 0.00109 2.14301 A10 2.08608 -0.00002 -0.00049 0.00030 -0.00017 2.08590 A11 2.16102 -0.00008 -0.00008 -0.00019 -0.00035 2.16066 A12 2.03568 0.00010 0.00060 -0.00012 0.00056 2.03624 A13 2.10845 0.00001 0.00053 -0.00006 0.00045 2.10890 A14 2.08791 0.00005 0.00074 0.00018 0.00093 2.08884 A15 2.08683 -0.00006 -0.00127 -0.00013 -0.00138 2.08544 A16 2.08977 0.00000 -0.00010 -0.00016 -0.00025 2.08952 A17 2.09532 0.00005 0.00117 0.00029 0.00146 2.09678 A18 2.09809 -0.00006 -0.00108 -0.00013 -0.00121 2.09688 A19 1.94009 0.00001 -0.00105 -0.00070 -0.00172 1.93838 A20 1.97707 0.00002 0.00262 0.00111 0.00364 1.98071 A21 1.91351 0.00000 0.00011 0.00031 0.00044 1.91395 A22 1.89909 -0.00001 -0.00067 -0.00127 -0.00190 1.89719 A23 1.85324 0.00002 0.00099 0.00000 0.00098 1.85422 A24 1.87566 -0.00004 -0.00213 0.00052 -0.00160 1.87406 A25 1.95102 0.00001 -0.00090 0.00047 -0.00041 1.95061 A26 2.00480 0.00002 -0.00117 -0.00013 -0.00140 2.00341 A27 1.92746 0.00004 0.00240 -0.00070 0.00172 1.92917 A28 1.78396 0.00000 -0.00017 -0.00021 -0.00035 1.78362 A29 1.90906 0.00000 0.00047 -0.00010 0.00037 1.90943 A30 1.88076 -0.00008 -0.00078 0.00072 -0.00003 1.88072 A31 1.69055 0.00003 0.00149 0.00100 0.00240 1.69295 A32 1.88088 -0.00005 -0.00032 -0.00104 -0.00135 1.87952 A33 1.91739 0.00001 0.00001 0.00013 0.00015 1.91754 A34 2.05678 0.00012 -0.00099 0.00106 0.00000 2.05678 D1 -0.00015 0.00000 -0.00040 0.00043 0.00002 -0.00012 D2 -3.13883 -0.00001 -0.00041 0.00036 -0.00005 -3.13888 D3 3.13938 0.00000 -0.00022 -0.00006 -0.00027 3.13911 D4 0.00070 0.00000 -0.00023 -0.00012 -0.00035 0.00036 D5 0.00353 0.00000 -0.00031 -0.00073 -0.00104 0.00249 D6 -3.14127 0.00000 -0.00016 -0.00059 -0.00075 3.14117 D7 -3.13601 0.00000 -0.00049 -0.00025 -0.00074 -3.13674 D8 0.00238 0.00000 -0.00034 -0.00011 -0.00045 0.00193 D9 -0.00243 0.00000 0.00134 0.00032 0.00166 -0.00077 D10 3.11840 0.00000 0.00190 0.00029 0.00219 3.12059 D11 3.13626 0.00001 0.00135 0.00038 0.00173 3.13798 D12 -0.02610 0.00000 0.00191 0.00035 0.00226 -0.02385 D13 0.00161 0.00000 -0.00156 -0.00075 -0.00231 -0.00070 D14 -3.10820 -0.00001 -0.00315 -0.00050 -0.00364 -3.11184 D15 -3.11819 0.00000 -0.00214 -0.00070 -0.00284 -3.12103 D16 0.05519 -0.00001 -0.00373 -0.00045 -0.00417 0.05101 D17 0.57701 0.00004 0.01192 0.00562 0.01756 0.59457 D18 2.72168 0.00005 0.01218 0.00424 0.01643 2.73811 D19 -1.46661 0.00001 0.01127 0.00585 0.01711 -1.44950 D20 -2.58612 0.00004 0.01250 0.00558 0.01809 -2.56804 D21 -0.44145 0.00005 0.01275 0.00419 0.01696 -0.42449 D22 1.65344 0.00001 0.01185 0.00580 0.01764 1.67109 D23 0.00177 0.00000 0.00088 0.00045 0.00133 0.00309 D24 -3.13745 0.00001 0.00072 0.00069 0.00141 -3.13603 D25 3.11382 0.00000 0.00234 0.00022 0.00255 3.11637 D26 -0.02539 0.00001 0.00219 0.00045 0.00264 -0.02276 D27 -2.23120 0.00003 -0.00637 -0.00209 -0.00845 -2.23965 D28 -0.20887 0.00005 -0.00802 -0.00211 -0.01012 -0.21899 D29 1.92225 -0.00001 -0.00804 -0.00180 -0.00985 1.91239 D30 0.94133 0.00002 -0.00790 -0.00185 -0.00973 0.93159 D31 2.96366 0.00004 -0.00955 -0.00187 -0.01141 2.95225 D32 -1.18841 -0.00001 -0.00957 -0.00156 -0.01114 -1.19955 D33 -0.00435 0.00000 0.00007 0.00029 0.00036 -0.00400 D34 3.14045 0.00000 -0.00008 0.00015 0.00006 3.14051 D35 3.13486 0.00000 0.00023 0.00005 0.00027 3.13514 D36 -0.00352 0.00000 0.00007 -0.00009 -0.00002 -0.00354 D37 0.82973 -0.00005 -0.00955 -0.00493 -0.01450 0.81523 D38 -1.15022 -0.00005 -0.01006 -0.00519 -0.01526 -1.16548 D39 2.99691 -0.00003 -0.00956 -0.00601 -0.01559 2.98131 D40 1.01696 -0.00003 -0.01008 -0.00628 -0.01635 1.00061 D41 -1.28661 -0.00003 -0.00986 -0.00637 -0.01623 -1.30284 D42 3.01663 -0.00004 -0.01038 -0.00664 -0.01699 2.99963 D43 0.82388 -0.00001 0.00949 0.00085 0.01032 0.83421 D44 2.94018 0.00001 0.00764 0.00121 0.00884 2.94902 D45 -1.33230 -0.00002 0.00778 0.00129 0.00908 -1.32322 D46 -1.06899 0.00001 -0.00083 0.00245 0.00167 -1.06732 D47 0.88106 -0.00002 -0.00052 0.00179 0.00127 0.88233 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.041666 0.001800 NO RMS Displacement 0.009383 0.001200 NO Predicted change in Energy=-4.777193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017542 -0.936034 -0.008944 2 6 0 -1.752430 -1.518545 0.036644 3 6 0 -0.594183 -0.721900 0.125039 4 6 0 -0.724856 0.676395 0.166330 5 6 0 -2.005942 1.254144 0.117962 6 6 0 -3.146189 0.457200 0.033370 7 1 0 0.719608 -2.344551 -0.399826 8 1 0 -3.904581 -1.563455 -0.079590 9 1 0 -1.658683 -2.602738 0.000809 10 6 0 0.724923 -1.411616 0.197384 11 6 0 0.442325 1.625040 0.223147 12 1 0 -2.110212 2.338692 0.144558 13 1 0 -4.132292 0.916189 -0.002390 14 1 0 0.339437 2.355547 1.054252 15 16 0 2.118854 -0.373319 -0.352776 16 8 0 1.698116 1.012023 0.514289 17 8 0 1.954383 -0.131535 -1.787146 18 1 0 0.930750 -1.714826 1.244775 19 1 0 0.547140 2.172441 -0.738879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393522 0.000000 3 C 2.436488 1.408543 0.000000 4 C 2.808391 2.427034 1.404995 0.000000 5 C 2.415848 2.785441 2.428551 1.406170 0.000000 6 C 1.399801 2.417879 2.812723 2.434868 1.393714 7 H 4.012855 2.642682 2.152796 3.396046 4.543934 8 H 1.088800 2.155755 3.421816 3.897186 3.403339 9 H 2.150464 1.088829 2.164751 3.413525 3.874255 10 C 3.778200 2.484864 1.490296 2.542167 3.817094 11 C 4.310876 3.838471 2.567509 1.505147 2.478435 12 H 3.401564 3.875297 3.415545 2.164005 1.089873 13 H 2.161814 3.404878 3.900998 3.420028 2.156401 14 H 4.820187 4.518852 3.347501 2.177309 2.755092 15 S 5.178555 4.055864 2.776758 3.075395 4.459167 16 O 5.128951 4.305600 2.900455 2.470731 3.733061 17 O 5.341279 4.357806 3.240397 3.412791 4.608005 18 H 4.215132 2.949163 2.136617 3.101937 4.325349 19 H 4.785644 4.417334 3.228960 2.162297 2.845290 6 7 8 9 10 6 C 0.000000 7 H 4.793940 0.000000 8 H 2.161241 4.700616 0.000000 9 H 3.402492 2.425580 2.476012 0.000000 10 C 4.301730 1.107726 4.640267 2.671889 0.000000 11 C 3.778532 4.027734 5.399421 4.726286 3.049886 12 H 2.150726 5.498819 4.300785 4.964098 4.701658 13 H 1.088278 5.859294 2.491273 4.301349 5.389910 14 H 4.098233 4.934551 5.886923 5.448561 3.882568 15 S 5.344113 2.417821 6.145960 4.400582 1.823124 16 O 4.899633 3.613818 6.194836 4.959664 2.630886 17 O 5.447634 2.889077 6.268461 4.728412 2.662431 18 H 4.775629 1.773654 5.015704 3.006826 1.109652 19 H 4.144768 4.532982 5.848881 5.311792 3.708593 11 12 13 14 15 11 C 0.000000 12 H 2.651589 0.000000 13 H 4.634702 2.476674 0.000000 14 H 1.111288 2.613161 4.815040 0.000000 15 S 2.671306 5.048499 6.392373 3.548628 0.000000 16 O 1.427433 4.049706 5.854042 1.985604 1.687600 17 O 3.068087 5.133657 6.428895 4.106966 1.463875 18 H 3.526611 5.185454 5.840553 4.117509 2.400708 19 H 1.111813 2.805285 4.900783 1.814384 3.016663 16 17 18 19 16 O 0.000000 17 O 2.582635 0.000000 18 H 2.925434 3.570319 0.000000 19 H 2.059550 2.896119 4.380969 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 -2.954216 -0.860671 -0.132008 2 6 0 -1.715764 -1.443269 0.130141 3 6 0 -0.557343 -0.651345 0.252256 4 6 0 -0.660422 0.742171 0.105630 5 6 0 -1.914534 1.319827 -0.160509 6 6 0 -3.055512 0.527934 -0.276768 7 1 0 0.770599 -2.337589 0.085876 8 1 0 -3.841443 -1.484708 -0.226302 9 1 0 -1.642930 -2.524171 0.239194 10 6 0 0.729312 -1.337402 0.560196 11 6 0 0.513855 1.680877 0.178915 12 1 0 -1.996770 2.400013 -0.279922 13 1 0 -4.020698 0.986924 -0.481935 14 1 0 0.334102 2.510349 0.896290 15 16 0 2.199454 -0.387471 0.050204 16 8 0 1.714605 1.098780 0.685794 17 8 0 2.203651 -0.325515 -1.412353 18 1 0 0.808562 -1.509005 1.653631 19 1 0 0.739009 2.102871 -0.824756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1424265 0.7387490 0.6174513 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 343.1975536036 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000898 0.000682 -0.000171 Ang= -0.13 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) = -0.780062897393E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 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 0.000070737 -0.000089869 -0.000015738 2 6 -0.000109848 -0.000035232 0.000011850 3 6 0.000115906 0.000099882 0.000060827 4 6 -0.000068335 -0.000075673 -0.000096633 5 6 -0.000123327 0.000034537 -0.000008470 6 6 0.000039294 0.000089415 0.000008458 7 1 -0.000008958 -0.000048575 -0.000023782 8 1 -0.000005776 0.000015228 0.000011507 9 1 0.000004240 0.000001663 -0.000003768 10 6 0.000068989 0.000028467 -0.000006160 11 6 0.000178856 0.000003498 0.000213244 12 1 0.000018251 -0.000014586 0.000005353 13 1 -0.000003432 -0.000025437 -0.000005992 14 1 0.000053757 -0.000023348 -0.000073147 15 16 -0.000025456 0.000048411 0.000005197 16 8 -0.000102247 0.000065654 -0.000098592 17 8 0.000000588 -0.000028182 0.000063606 18 1 -0.000063790 -0.000059025 -0.000021574 19 1 -0.000039448 0.000013173 -0.000026186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213244 RMS 0.000064761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123578 RMS 0.000032955 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -5.38D-06 DEPred=-4.78D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 8.7976D-01 1.9776D-01 Trust test= 1.13D+00 RLast= 6.59D-02 DXMaxT set to 5.23D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00046 0.00434 0.01457 0.01556 0.01662 Eigenvalues --- 0.02068 0.02083 0.02103 0.02119 0.02123 Eigenvalues --- 0.02133 0.04353 0.05276 0.05345 0.06724 Eigenvalues --- 0.07339 0.10532 0.11121 0.11303 0.12280 Eigenvalues --- 0.13041 0.15379 0.15997 0.16008 0.16015 Eigenvalues --- 0.17249 0.18036 0.21305 0.21998 0.22593 Eigenvalues --- 0.23567 0.24538 0.26291 0.29726 0.32523 Eigenvalues --- 0.32892 0.33265 0.33734 0.34210 0.34894 Eigenvalues --- 0.34923 0.35005 0.35069 0.36610 0.39093 Eigenvalues --- 0.41448 0.43418 0.45783 0.45902 0.55711 Eigenvalues --- 0.86516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.48742292D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16519 -0.17015 0.01673 -0.00257 -0.00920 Iteration 1 RMS(Cart)= 0.00474880 RMS(Int)= 0.00001468 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 -0.00006 0.00026 -0.00008 0.00018 2.63355 R2 2.64524 0.00006 -0.00029 0.00011 -0.00018 2.64506 R3 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 R4 2.66176 0.00007 -0.00024 0.00021 -0.00003 2.66173 R5 2.05759 0.00000 0.00001 0.00001 0.00002 2.05761 R6 2.65506 0.00000 0.00031 -0.00006 0.00024 2.65530 R7 2.81625 0.00000 0.00000 0.00010 0.00011 2.81636 R8 2.65728 0.00007 -0.00026 0.00015 -0.00011 2.65717 R9 2.84431 0.00010 -0.00007 0.00030 0.00023 2.84454 R10 2.63374 -0.00004 0.00026 -0.00003 0.00023 2.63397 R11 2.05956 -0.00002 0.00003 -0.00003 0.00000 2.05956 R12 2.05655 -0.00001 0.00000 -0.00002 -0.00002 2.05653 R13 2.09330 0.00005 0.00000 0.00028 0.00028 2.09358 R14 3.44520 -0.00001 0.00007 -0.00003 0.00004 3.44525 R15 2.09694 -0.00002 0.00001 -0.00004 -0.00003 2.09691 R16 2.10003 -0.00008 0.00006 -0.00016 -0.00010 2.09993 R17 2.69746 -0.00012 0.00018 -0.00064 -0.00046 2.69700 R18 2.10102 0.00003 -0.00010 0.00013 0.00003 2.10105 R19 3.18910 -0.00002 -0.00016 0.00001 -0.00015 3.18895 R20 2.76632 -0.00007 0.00010 0.00002 0.00012 2.76645 A1 2.09266 0.00002 -0.00002 0.00003 0.00001 2.09267 A2 2.09539 0.00001 -0.00020 0.00005 -0.00016 2.09524 A3 2.09513 -0.00002 0.00022 -0.00008 0.00015 2.09528 A4 2.10849 -0.00001 0.00009 0.00002 0.00010 2.10859 A5 2.08670 0.00001 -0.00022 -0.00003 -0.00025 2.08645 A6 2.08799 0.00000 0.00013 0.00001 0.00015 2.08814 A7 2.08088 -0.00001 -0.00007 -0.00009 -0.00016 2.08072 A8 2.05911 -0.00005 -0.00020 -0.00042 -0.00060 2.05850 A9 2.14301 0.00005 0.00027 0.00052 0.00077 2.14377 A10 2.08590 0.00001 -0.00004 0.00011 0.00007 2.08598 A11 2.16066 -0.00004 -0.00008 -0.00021 -0.00031 2.16035 A12 2.03624 0.00003 0.00012 0.00010 0.00024 2.03649 A13 2.10890 -0.00002 0.00009 -0.00007 0.00001 2.10891 A14 2.08884 -0.00001 0.00015 -0.00004 0.00011 2.08895 A15 2.08544 0.00003 -0.00024 0.00011 -0.00012 2.08532 A16 2.08952 0.00001 -0.00004 0.00001 -0.00003 2.08949 A17 2.09678 -0.00003 0.00025 -0.00012 0.00013 2.09691 A18 2.09688 0.00002 -0.00020 0.00011 -0.00010 2.09678 A19 1.93838 0.00002 -0.00030 -0.00043 -0.00072 1.93766 A20 1.98071 -0.00005 0.00071 0.00075 0.00143 1.98214 A21 1.91395 -0.00004 0.00008 -0.00035 -0.00027 1.91368 A22 1.89719 0.00002 -0.00037 -0.00027 -0.00063 1.89656 A23 1.85422 -0.00003 0.00015 -0.00027 -0.00013 1.85409 A24 1.87406 0.00007 -0.00030 0.00054 0.00024 1.87430 A25 1.95061 0.00007 -0.00006 0.00063 0.00057 1.95118 A26 2.00341 0.00001 -0.00022 -0.00051 -0.00075 2.00266 A27 1.92917 -0.00006 0.00030 -0.00041 -0.00010 1.92907 A28 1.78362 -0.00003 -0.00012 -0.00011 -0.00022 1.78340 A29 1.90943 -0.00002 0.00006 -0.00020 -0.00014 1.90930 A30 1.88072 0.00002 0.00001 0.00063 0.00065 1.88137 A31 1.69295 0.00005 0.00055 0.00070 0.00122 1.69417 A32 1.87952 -0.00004 -0.00017 -0.00037 -0.00054 1.87899 A33 1.91754 -0.00002 -0.00026 -0.00033 -0.00059 1.91695 A34 2.05678 0.00003 -0.00022 -0.00041 -0.00065 2.05613 D1 -0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00025 D2 -3.13888 0.00000 -0.00002 -0.00003 -0.00005 -3.13893 D3 3.13911 0.00001 -0.00005 0.00019 0.00014 3.13925 D4 0.00036 0.00000 -0.00007 0.00029 0.00022 0.00057 D5 0.00249 0.00000 -0.00018 0.00006 -0.00012 0.00237 D6 3.14117 0.00000 -0.00012 0.00007 -0.00005 3.14112 D7 -3.13674 0.00000 -0.00013 -0.00026 -0.00039 -3.13713 D8 0.00193 -0.00001 -0.00007 -0.00025 -0.00032 0.00162 D9 -0.00077 0.00000 0.00029 0.00008 0.00036 -0.00041 D10 3.12059 0.00000 0.00038 0.00012 0.00050 3.12109 D11 3.13798 0.00000 0.00030 -0.00002 0.00028 3.13826 D12 -0.02385 0.00000 0.00039 0.00002 0.00042 -0.02343 D13 -0.00070 0.00001 -0.00039 0.00005 -0.00034 -0.00103 D14 -3.11184 0.00001 -0.00051 -0.00004 -0.00054 -3.11238 D15 -3.12103 0.00001 -0.00048 0.00001 -0.00047 -3.12150 D16 0.05101 0.00001 -0.00060 -0.00008 -0.00067 0.05034 D17 0.59457 0.00000 0.00341 0.00448 0.00789 0.60245 D18 2.73811 0.00001 0.00322 0.00435 0.00757 2.74568 D19 -1.44950 0.00004 0.00335 0.00529 0.00864 -1.44086 D20 -2.56804 0.00000 0.00350 0.00452 0.00802 -2.56001 D21 -0.42449 0.00001 0.00331 0.00439 0.00770 -0.41679 D22 1.67109 0.00004 0.00345 0.00533 0.00877 1.67986 D23 0.00309 0.00000 0.00021 -0.00012 0.00009 0.00318 D24 -3.13603 0.00000 0.00022 -0.00026 -0.00004 -3.13607 D25 3.11637 -0.00001 0.00032 -0.00004 0.00027 3.11664 D26 -0.02276 0.00000 0.00033 -0.00018 0.00015 -0.02261 D27 -2.23965 0.00000 -0.00205 -0.00438 -0.00642 -2.24608 D28 -0.21899 0.00002 -0.00239 -0.00441 -0.00680 -0.22579 D29 1.91239 0.00001 -0.00230 -0.00427 -0.00657 1.90582 D30 0.93159 0.00000 -0.00216 -0.00446 -0.00662 0.92497 D31 2.95225 0.00002 -0.00251 -0.00449 -0.00700 2.94525 D32 -1.19955 0.00001 -0.00242 -0.00435 -0.00677 -1.20632 D33 -0.00400 0.00000 0.00007 0.00007 0.00014 -0.00386 D34 3.14051 0.00000 0.00002 0.00005 0.00007 3.14058 D35 3.13514 0.00000 0.00006 0.00020 0.00027 3.13540 D36 -0.00354 0.00000 0.00001 0.00019 0.00020 -0.00334 D37 0.81523 -0.00004 -0.00286 -0.00406 -0.00693 0.80831 D38 -1.16548 -0.00003 -0.00275 -0.00388 -0.00663 -1.17211 D39 2.98131 -0.00003 -0.00302 -0.00430 -0.00732 2.97399 D40 1.00061 -0.00002 -0.00291 -0.00412 -0.00703 0.99358 D41 -1.30284 -0.00001 -0.00319 -0.00447 -0.00766 -1.31050 D42 2.99963 0.00000 -0.00308 -0.00429 -0.00736 2.99227 D43 0.83421 -0.00005 0.00224 0.00398 0.00622 0.84042 D44 2.94902 0.00003 0.00197 0.00441 0.00637 2.95539 D45 -1.32322 0.00000 0.00199 0.00438 0.00638 -1.31685 D46 -1.06732 0.00002 0.00030 -0.00006 0.00026 -1.06707 D47 0.88233 -0.00001 0.00028 -0.00024 0.00004 0.88237 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.019560 0.001800 NO RMS Displacement 0.004748 0.001200 NO Predicted change in Energy=-6.548577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018192 -0.936039 -0.006461 2 6 0 -1.752854 -1.518380 0.037836 3 6 0 -0.594540 -0.721637 0.124219 4 6 0 -0.725479 0.676769 0.165249 5 6 0 -2.006653 1.254296 0.118222 6 6 0 -3.146997 0.457103 0.035309 7 1 0 0.719389 -2.340895 -0.409286 8 1 0 -3.905139 -1.563774 -0.075428 9 1 0 -1.659262 -2.602614 0.002462 10 6 0 0.724367 -1.412062 0.194565 11 6 0 0.441943 1.625390 0.220669 12 1 0 -2.111173 2.338824 0.144650 13 1 0 -4.133148 0.916045 0.000515 14 1 0 0.337320 2.360517 1.047402 15 16 0 2.121168 -0.372385 -0.345694 16 8 0 1.695849 1.012714 0.519366 17 8 0 1.964734 -0.129259 -1.780804 18 1 0 0.927388 -1.722996 1.240221 19 1 0 0.549902 2.167532 -0.744002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393615 0.000000 3 C 2.436623 1.408529 0.000000 4 C 2.808411 2.427018 1.405122 0.000000 5 C 2.415849 2.785428 2.428664 1.406114 0.000000 6 C 1.399708 2.417886 2.812893 2.434931 1.393834 7 H 4.013153 2.643565 2.152449 3.394706 4.542573 8 H 1.088798 2.155741 3.421858 3.897204 3.403420 9 H 2.150405 1.088840 2.164840 3.413620 3.874253 10 C 3.778062 2.484450 1.490353 2.542858 3.817560 11 C 4.311037 3.838470 2.567515 1.505266 2.478676 12 H 3.401506 3.875284 3.415700 2.164024 1.089873 13 H 2.161803 3.404940 3.901159 3.420029 2.156443 14 H 4.820516 4.520387 3.349672 2.177784 2.753419 15 S 5.181294 4.058134 2.778105 3.076554 4.460966 16 O 5.127994 4.304865 2.900000 2.470038 3.731997 17 O 5.350583 4.365498 3.244982 3.416730 4.614373 18 H 4.212021 2.944706 2.136457 3.105866 4.328019 19 H 4.786169 4.415869 3.226584 2.162338 2.848404 6 7 8 9 10 6 C 0.000000 7 H 4.793266 0.000000 8 H 2.161247 4.701238 0.000000 9 H 3.402397 2.428171 2.475726 0.000000 10 C 4.301930 1.107877 4.639853 2.671330 0.000000 11 C 3.778855 4.025572 5.399589 4.726383 3.050665 12 H 2.150758 5.497153 4.300816 4.964096 4.702332 13 H 1.088270 5.858559 2.491437 4.301288 5.390101 14 H 4.097290 4.936718 5.887212 5.450771 3.887093 15 S 5.346660 2.417449 6.148888 4.403043 1.823147 16 O 4.898589 3.614216 6.193798 4.959290 2.632264 17 O 5.456361 2.885009 6.278658 4.736124 2.661988 18 H 4.775485 1.773678 5.010948 2.999422 1.109637 19 H 4.147282 4.524010 5.849532 5.309605 3.704705 11 12 13 14 15 11 C 0.000000 12 H 2.652013 0.000000 13 H 4.634986 2.476581 0.000000 14 H 1.111236 2.609704 4.813269 0.000000 15 S 2.670518 5.050129 6.395028 3.548462 0.000000 16 O 1.427190 4.048753 5.852842 1.985194 1.687520 17 O 3.066525 5.139243 6.438161 4.104413 1.463941 18 H 3.533671 5.189558 5.840414 4.130428 2.400914 19 H 1.111828 2.810758 4.904231 1.814266 3.013088 16 17 18 19 16 O 0.000000 17 O 2.582088 0.000000 18 H 2.931599 3.569688 0.000000 19 H 2.059829 2.889974 4.383587 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 -2.955964 -0.860237 -0.130956 2 6 0 -1.717133 -1.443371 0.128686 3 6 0 -0.558171 -0.651986 0.248978 4 6 0 -0.661241 0.741777 0.103490 5 6 0 -1.915607 1.319931 -0.160067 6 6 0 -3.057117 0.528378 -0.274827 7 1 0 0.770482 -2.336073 0.071299 8 1 0 -3.843489 -1.484081 -0.223691 9 1 0 -1.644694 -2.524380 0.237068 10 6 0 0.728503 -1.339593 0.553644 11 6 0 0.513686 1.679943 0.175732 12 1 0 -1.997887 2.400215 -0.278556 13 1 0 -4.022465 0.987865 -0.478070 14 1 0 0.333379 2.512800 0.888952 15 16 0 2.200359 -0.386919 0.053729 16 8 0 1.711859 1.098360 0.688582 17 8 0 2.211885 -0.322341 -1.408741 18 1 0 0.805531 -1.520154 1.645778 19 1 0 0.741703 2.097307 -0.829245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1449962 0.7380224 0.6167387 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 343.1683938610 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000443 0.000314 -0.000062 Ang= -0.06 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) = -0.780072469357E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9977 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 0.000119404 -0.000132691 0.000007256 2 6 -0.000157736 -0.000011002 -0.000001218 3 6 0.000099784 0.000185999 0.000036161 4 6 -0.000013679 -0.000113025 -0.000062109 5 6 -0.000157545 -0.000014729 -0.000006222 6 6 0.000097141 0.000152493 0.000004613 7 1 -0.000005971 -0.000030569 -0.000009886 8 1 -0.000011335 0.000022277 0.000002243 9 1 0.000017844 0.000009212 -0.000002039 10 6 0.000061141 0.000034025 -0.000013843 11 6 0.000021092 0.000018615 0.000154719 12 1 0.000027793 -0.000017403 0.000003576 13 1 -0.000006505 -0.000028073 -0.000005131 14 1 0.000006198 -0.000015070 -0.000058221 15 16 -0.000026387 -0.000002955 -0.000000627 16 8 0.000012573 -0.000006597 -0.000056836 17 8 -0.000003997 -0.000026174 0.000060208 18 1 -0.000038157 -0.000042903 -0.000021782 19 1 -0.000041658 0.000018571 -0.000030862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185999 RMS 0.000063547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111089 RMS 0.000029486 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -9.57D-07 DEPred=-6.55D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.32D-02 DXMaxT set to 5.23D-01 ITU= 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00037 0.00312 0.01464 0.01560 0.01661 Eigenvalues --- 0.02069 0.02083 0.02104 0.02115 0.02125 Eigenvalues --- 0.02137 0.04344 0.05241 0.05341 0.06654 Eigenvalues --- 0.07320 0.10363 0.11083 0.11324 0.11805 Eigenvalues --- 0.12633 0.15504 0.15991 0.16001 0.16014 Eigenvalues --- 0.17167 0.18305 0.20860 0.21999 0.22540 Eigenvalues --- 0.23123 0.24573 0.26411 0.31395 0.32456 Eigenvalues --- 0.32995 0.33263 0.33453 0.34193 0.34897 Eigenvalues --- 0.34920 0.35000 0.35079 0.38507 0.38980 Eigenvalues --- 0.41598 0.43595 0.45841 0.46435 0.57532 Eigenvalues --- 0.86382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.01223407D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92657 -0.64345 -0.86664 0.53245 0.05107 Iteration 1 RMS(Cart)= 0.00522310 RMS(Int)= 0.00001680 Iteration 2 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.00011 0.00009 -0.00024 -0.00015 2.63340 R2 2.64506 0.00007 -0.00013 0.00019 0.00006 2.64513 R3 2.05753 0.00000 -0.00001 0.00000 -0.00001 2.05752 R4 2.66173 0.00006 -0.00009 0.00031 0.00022 2.66195 R5 2.05761 -0.00001 0.00000 0.00001 0.00001 2.05762 R6 2.65530 -0.00009 0.00009 -0.00028 -0.00019 2.65511 R7 2.81636 0.00000 0.00009 0.00001 0.00010 2.81646 R8 2.65717 0.00004 -0.00011 0.00014 0.00003 2.65720 R9 2.84454 0.00001 0.00005 -0.00004 0.00001 2.84455 R10 2.63397 -0.00011 0.00012 -0.00026 -0.00014 2.63383 R11 2.05956 -0.00002 -0.00003 -0.00004 -0.00007 2.05950 R12 2.05653 -0.00001 -0.00002 -0.00001 -0.00003 2.05650 R13 2.09358 0.00003 0.00025 0.00017 0.00042 2.09400 R14 3.44525 -0.00005 -0.00015 -0.00014 -0.00029 3.44495 R15 2.09691 -0.00002 -0.00003 -0.00011 -0.00014 2.09677 R16 2.09993 -0.00005 -0.00023 -0.00002 -0.00025 2.09968 R17 2.69700 0.00002 -0.00023 0.00012 -0.00010 2.69690 R18 2.10105 0.00003 0.00002 0.00014 0.00016 2.10121 R19 3.18895 0.00000 0.00009 -0.00054 -0.00045 3.18850 R20 2.76645 -0.00006 0.00011 -0.00002 0.00009 2.76653 A1 2.09267 0.00001 0.00003 -0.00002 0.00002 2.09269 A2 2.09524 0.00002 -0.00012 0.00018 0.00006 2.09530 A3 2.09528 -0.00003 0.00008 -0.00016 -0.00008 2.09520 A4 2.10859 -0.00001 0.00011 -0.00001 0.00010 2.10869 A5 2.08645 0.00002 -0.00018 0.00012 -0.00006 2.08639 A6 2.08814 -0.00002 0.00008 -0.00011 -0.00003 2.08810 A7 2.08072 -0.00001 -0.00022 -0.00003 -0.00024 2.08048 A8 2.05850 -0.00006 -0.00074 -0.00020 -0.00095 2.05756 A9 2.14377 0.00007 0.00096 0.00023 0.00120 2.14497 A10 2.08598 0.00002 0.00018 0.00004 0.00022 2.08619 A11 2.16035 -0.00002 -0.00037 0.00008 -0.00027 2.16008 A12 2.03649 0.00000 0.00018 -0.00011 0.00007 2.03655 A13 2.10891 -0.00002 -0.00004 -0.00001 -0.00005 2.10886 A14 2.08895 -0.00002 0.00007 -0.00015 -0.00009 2.08887 A15 2.08532 0.00004 -0.00003 0.00016 0.00013 2.08545 A16 2.08949 0.00000 -0.00006 0.00002 -0.00004 2.08945 A17 2.09691 -0.00003 0.00008 -0.00018 -0.00010 2.09681 A18 2.09678 0.00003 -0.00002 0.00015 0.00014 2.09692 A19 1.93766 0.00002 -0.00071 -0.00019 -0.00089 1.93677 A20 1.98214 -0.00003 0.00137 0.00022 0.00159 1.98373 A21 1.91368 -0.00002 -0.00011 -0.00011 -0.00021 1.91347 A22 1.89656 0.00001 -0.00094 0.00005 -0.00090 1.89566 A23 1.85409 -0.00002 -0.00025 -0.00013 -0.00038 1.85371 A24 1.87430 0.00005 0.00057 0.00015 0.00072 1.87502 A25 1.95118 0.00003 0.00077 -0.00012 0.00065 1.95182 A26 2.00266 -0.00001 -0.00047 -0.00020 -0.00065 2.00201 A27 1.92907 -0.00005 -0.00053 0.00006 -0.00047 1.92860 A28 1.78340 0.00001 -0.00033 0.00036 0.00003 1.78342 A29 1.90930 -0.00001 -0.00020 -0.00006 -0.00026 1.90904 A30 1.88137 0.00003 0.00078 -0.00002 0.00075 1.88212 A31 1.69417 0.00001 0.00151 0.00034 0.00185 1.69603 A32 1.87899 -0.00004 -0.00070 -0.00031 -0.00100 1.87798 A33 1.91695 -0.00001 -0.00090 0.00053 -0.00037 1.91658 A34 2.05613 0.00002 -0.00033 0.00050 0.00019 2.05632 D1 -0.00025 0.00000 0.00004 -0.00004 0.00001 -0.00025 D2 -3.13893 0.00000 0.00010 0.00003 0.00013 -3.13880 D3 3.13925 0.00000 0.00013 -0.00006 0.00007 3.13932 D4 0.00057 0.00000 0.00019 0.00001 0.00020 0.00077 D5 0.00237 0.00000 -0.00029 -0.00002 -0.00031 0.00207 D6 3.14112 0.00000 -0.00019 0.00000 -0.00019 3.14093 D7 -3.13713 0.00000 -0.00037 0.00001 -0.00037 -3.13750 D8 0.00162 0.00000 -0.00028 0.00002 -0.00025 0.00136 D9 -0.00041 0.00000 0.00027 0.00000 0.00027 -0.00014 D10 3.12109 0.00000 0.00040 0.00005 0.00045 3.12153 D11 3.13826 0.00000 0.00021 -0.00006 0.00015 3.13841 D12 -0.02343 0.00000 0.00034 -0.00002 0.00032 -0.02310 D13 -0.00103 0.00000 -0.00034 0.00008 -0.00025 -0.00129 D14 -3.11238 0.00000 -0.00022 -0.00046 -0.00067 -3.11306 D15 -3.12150 0.00001 -0.00045 0.00004 -0.00041 -3.12191 D16 0.05034 0.00001 -0.00033 -0.00050 -0.00083 0.04951 D17 0.60245 0.00000 0.00790 0.00120 0.00910 0.61155 D18 2.74568 0.00000 0.00713 0.00128 0.00840 2.75408 D19 -1.44086 0.00003 0.00869 0.00154 0.01023 -1.43063 D20 -2.56001 -0.00001 0.00801 0.00125 0.00926 -2.55075 D21 -0.41679 0.00000 0.00724 0.00133 0.00857 -0.40822 D22 1.67986 0.00002 0.00881 0.00159 0.01040 1.69025 D23 0.00318 0.00000 0.00010 -0.00014 -0.00004 0.00314 D24 -3.13607 0.00000 0.00004 -0.00019 -0.00015 -3.13622 D25 3.11664 0.00000 -0.00003 0.00037 0.00034 3.11699 D26 -0.02261 0.00000 -0.00008 0.00031 0.00024 -0.02237 D27 -2.24608 -0.00001 -0.00600 -0.00026 -0.00626 -2.25234 D28 -0.22579 0.00002 -0.00619 -0.00001 -0.00621 -0.23200 D29 1.90582 0.00001 -0.00591 -0.00014 -0.00605 1.89977 D30 0.92497 -0.00001 -0.00589 -0.00078 -0.00667 0.91830 D31 2.94525 0.00002 -0.00607 -0.00054 -0.00662 2.93863 D32 -1.20632 0.00001 -0.00579 -0.00067 -0.00646 -1.21278 D33 -0.00386 0.00000 0.00022 0.00011 0.00032 -0.00353 D34 3.14058 0.00000 0.00012 0.00009 0.00021 3.14079 D35 3.13540 0.00000 0.00027 0.00016 0.00043 3.13583 D36 -0.00334 0.00000 0.00018 0.00014 0.00032 -0.00303 D37 0.80831 -0.00003 -0.00718 -0.00142 -0.00860 0.79971 D38 -1.17211 -0.00002 -0.00662 -0.00205 -0.00866 -1.18077 D39 2.97399 -0.00002 -0.00784 -0.00148 -0.00932 2.96467 D40 0.99358 -0.00001 -0.00728 -0.00210 -0.00938 0.98420 D41 -1.31050 -0.00002 -0.00831 -0.00153 -0.00984 -1.32034 D42 2.99227 0.00000 -0.00775 -0.00216 -0.00990 2.98237 D43 0.84042 -0.00004 0.00475 -0.00017 0.00458 0.84500 D44 2.95539 0.00000 0.00523 -0.00019 0.00504 2.96043 D45 -1.31685 0.00001 0.00516 -0.00010 0.00506 -1.31179 D46 -1.06707 0.00003 0.00149 0.00077 0.00226 -1.06481 D47 0.88237 -0.00001 0.00114 0.00073 0.00186 0.88423 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.023072 0.001800 NO RMS Displacement 0.005223 0.001200 NO Predicted change in Energy=-6.210187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018658 -0.936048 -0.003661 2 6 0 -1.753186 -1.518021 0.039152 3 6 0 -0.594769 -0.720991 0.123374 4 6 0 -0.726201 0.677280 0.164066 5 6 0 -2.007559 1.254561 0.118570 6 6 0 -3.147768 0.457119 0.037441 7 1 0 0.719042 -2.336504 -0.419969 8 1 0 -3.905589 -1.563988 -0.070893 9 1 0 -1.659444 -2.602258 0.004177 10 6 0 0.723769 -1.412448 0.191568 11 6 0 0.441167 1.626058 0.218084 12 1 0 -2.112153 2.339049 0.144899 13 1 0 -4.134110 0.915688 0.003616 14 1 0 0.334785 2.365675 1.040398 15 16 0 2.123833 -0.371697 -0.337540 16 8 0 1.693647 1.013995 0.523691 17 8 0 1.976943 -0.128852 -1.773753 18 1 0 0.923324 -1.732601 1.235029 19 1 0 0.551553 2.163132 -0.749239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393537 0.000000 3 C 2.436725 1.408646 0.000000 4 C 2.808259 2.426860 1.405023 0.000000 5 C 2.415787 2.785359 2.428745 1.406130 0.000000 6 C 1.399741 2.417859 2.813029 2.434850 1.393762 7 H 4.013102 2.644356 2.152024 3.393040 4.540939 8 H 1.088795 2.155704 3.421975 3.897049 3.403326 9 H 2.150297 1.088843 2.164927 3.413484 3.874186 10 C 3.777675 2.483885 1.490404 2.543645 3.818169 11 C 4.310911 3.838286 2.567250 1.505273 2.478744 12 H 3.401482 3.875181 3.415664 2.163956 1.089838 13 H 2.161762 3.404850 3.901281 3.420004 2.156448 14 H 4.820479 4.521639 3.351493 2.178148 2.751530 15 S 5.184128 4.060447 2.779432 3.078093 4.463312 16 O 5.127045 4.304247 2.899530 2.469488 3.731075 17 O 5.361047 4.373817 3.250142 3.422277 4.622875 18 H 4.208095 2.939366 2.136290 3.110533 4.331245 19 H 4.786148 4.414099 3.223921 2.162068 2.850903 6 7 8 9 10 6 C 0.000000 7 H 4.792262 0.000000 8 H 2.161227 4.701685 0.000000 9 H 3.402353 2.430580 2.475642 0.000000 10 C 4.302074 1.108098 4.639267 2.670294 0.000000 11 C 3.778824 4.023211 5.399462 4.726202 3.051735 12 H 2.150746 5.495046 4.300776 4.963996 4.703015 13 H 1.088255 5.857411 2.491299 4.301153 5.390225 14 H 4.095935 4.938706 5.887104 5.452620 3.891790 15 S 5.349517 2.416754 6.151958 4.405151 1.822991 16 O 4.897535 3.614720 6.192816 4.958871 2.634121 17 O 5.466850 2.879023 6.289954 4.743636 2.660931 18 H 4.775236 1.773541 5.005223 2.990316 1.109562 19 H 4.149015 4.514775 5.849588 5.307078 3.701290 11 12 13 14 15 11 C 0.000000 12 H 2.652009 0.000000 13 H 4.635060 2.476737 0.000000 14 H 1.111103 2.605788 4.811278 0.000000 15 S 2.670414 5.052174 6.398093 3.548607 0.000000 16 O 1.427138 4.047636 5.851743 1.985077 1.687283 17 O 3.066877 5.147083 6.449424 4.103510 1.463987 18 H 3.542208 5.194307 5.840158 4.144891 2.401302 19 H 1.111912 2.815272 4.906968 1.814060 3.011133 16 17 18 19 16 O 0.000000 17 O 2.581590 0.000000 18 H 2.939930 3.568598 0.000000 19 H 2.060399 2.886963 4.387740 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 -2.957545 -0.860413 -0.129605 2 6 0 -1.718254 -1.443605 0.127280 3 6 0 -0.558872 -0.652313 0.245484 4 6 0 -0.662484 0.741413 0.100982 5 6 0 -1.917362 1.319757 -0.159789 6 6 0 -3.059011 0.528281 -0.272820 7 1 0 0.770746 -2.333726 0.055295 8 1 0 -3.845305 -1.484162 -0.220669 9 1 0 -1.645648 -2.524669 0.235025 10 6 0 0.727829 -1.341487 0.546723 11 6 0 0.512591 1.679498 0.172008 12 1 0 -1.999776 2.400100 -0.277324 13 1 0 -4.024783 0.987706 -0.474095 14 1 0 0.331545 2.515617 0.881006 15 16 0 2.201412 -0.385935 0.058079 16 8 0 1.708885 1.098911 0.690198 17 8 0 2.221688 -0.320492 -1.404304 18 1 0 0.802085 -1.532455 1.637203 19 1 0 0.742617 2.092422 -0.834436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477547 0.7372111 0.6158802 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 343.1324611254 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000274 0.000362 -0.000152 Ang= -0.05 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) = -0.780080689702E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9977 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 0.000096565 -0.000128222 0.000006925 2 6 -0.000143060 -0.000012484 -0.000009501 3 6 0.000048719 0.000136606 0.000008554 4 6 0.000072785 -0.000102504 0.000013676 5 6 -0.000152353 -0.000020057 -0.000008781 6 6 0.000071531 0.000143181 0.000004356 7 1 -0.000008165 -0.000009071 0.000007274 8 1 -0.000013795 0.000016802 -0.000002264 9 1 0.000020927 0.000006895 0.000003105 10 6 0.000011073 0.000001031 -0.000027892 11 6 -0.000001074 -0.000004470 0.000012092 12 1 0.000019043 0.000000830 -0.000000585 13 1 -0.000011915 -0.000016929 -0.000001733 14 1 -0.000013640 -0.000004614 -0.000010445 15 16 -0.000006702 0.000010311 -0.000015391 16 8 0.000003533 -0.000001827 -0.000005294 17 8 -0.000000784 -0.000010419 0.000027673 18 1 0.000002635 -0.000012312 0.000002899 19 1 0.000004677 0.000007253 -0.000004668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152353 RMS 0.000049182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082762 RMS 0.000020401 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -8.22D-07 DEPred=-6.21D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.72D-02 DXMaxT set to 5.23D-01 ITU= 0 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00030 0.00336 0.01450 0.01538 0.01642 Eigenvalues --- 0.02064 0.02082 0.02104 0.02113 0.02125 Eigenvalues --- 0.02139 0.04328 0.05172 0.05336 0.06423 Eigenvalues --- 0.07263 0.09856 0.10995 0.11338 0.11357 Eigenvalues --- 0.12480 0.15214 0.15999 0.16012 0.16031 Eigenvalues --- 0.17124 0.18105 0.20521 0.21998 0.22434 Eigenvalues --- 0.23184 0.24523 0.26766 0.31102 0.32318 Eigenvalues --- 0.32814 0.33364 0.33451 0.34210 0.34896 Eigenvalues --- 0.34913 0.34995 0.35117 0.37726 0.38655 Eigenvalues --- 0.41554 0.43525 0.45820 0.46064 0.57768 Eigenvalues --- 0.85953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.61237505D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28827 -0.20184 -0.17588 0.09765 -0.00819 Iteration 1 RMS(Cart)= 0.00193889 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00008 -0.00015 -0.00012 -0.00027 2.63313 R2 2.64513 0.00008 0.00014 0.00016 0.00030 2.64543 R3 2.05752 0.00000 0.00000 0.00001 0.00000 2.05753 R4 2.66195 0.00006 0.00018 0.00012 0.00030 2.66225 R5 2.05762 -0.00001 0.00000 -0.00001 -0.00001 2.05760 R6 2.65511 -0.00008 -0.00017 -0.00015 -0.00032 2.65479 R7 2.81646 0.00001 0.00002 0.00008 0.00010 2.81655 R8 2.65720 0.00007 0.00012 0.00015 0.00027 2.65747 R9 2.84455 -0.00001 0.00006 -0.00006 0.00000 2.84456 R10 2.63383 -0.00008 -0.00014 -0.00013 -0.00027 2.63356 R11 2.05950 0.00000 -0.00003 0.00002 -0.00002 2.05948 R12 2.05650 0.00000 -0.00001 0.00002 0.00001 2.05651 R13 2.09400 0.00000 0.00013 0.00002 0.00015 2.09415 R14 3.44495 -0.00001 -0.00012 0.00000 -0.00012 3.44483 R15 2.09677 0.00001 -0.00005 0.00005 0.00001 2.09678 R16 2.09968 -0.00001 -0.00011 0.00001 -0.00011 2.09957 R17 2.69690 0.00000 -0.00012 0.00000 -0.00011 2.69679 R18 2.10121 0.00001 0.00010 -0.00002 0.00008 2.10129 R19 3.18850 0.00000 0.00006 -0.00005 0.00001 3.18851 R20 2.76653 -0.00003 0.00000 0.00001 0.00000 2.76654 A1 2.09269 0.00000 0.00002 0.00000 0.00002 2.09271 A2 2.09530 0.00002 0.00011 0.00010 0.00021 2.09550 A3 2.09520 -0.00002 -0.00012 -0.00011 -0.00023 2.09497 A4 2.10869 0.00000 0.00000 0.00000 0.00000 2.10869 A5 2.08639 0.00002 0.00006 0.00012 0.00018 2.08657 A6 2.08810 -0.00002 -0.00006 -0.00012 -0.00018 2.08792 A7 2.08048 0.00000 -0.00005 0.00000 -0.00005 2.08042 A8 2.05756 -0.00002 -0.00026 -0.00011 -0.00037 2.05718 A9 2.14497 0.00002 0.00031 0.00011 0.00043 2.14540 A10 2.08619 0.00000 0.00008 0.00001 0.00009 2.08629 A11 2.16008 0.00000 -0.00007 -0.00004 -0.00011 2.15997 A12 2.03655 -0.00001 -0.00001 0.00002 0.00001 2.03656 A13 2.10886 0.00000 -0.00005 0.00000 -0.00005 2.10881 A14 2.08887 -0.00002 -0.00009 -0.00008 -0.00018 2.08869 A15 2.08545 0.00002 0.00014 0.00008 0.00023 2.08568 A16 2.08945 0.00000 0.00001 -0.00002 -0.00001 2.08945 A17 2.09681 -0.00002 -0.00014 -0.00008 -0.00022 2.09659 A18 2.09692 0.00002 0.00013 0.00009 0.00023 2.09715 A19 1.93677 0.00000 -0.00017 -0.00012 -0.00029 1.93648 A20 1.98373 -0.00001 0.00026 0.00024 0.00050 1.98423 A21 1.91347 0.00000 -0.00012 0.00003 -0.00009 1.91338 A22 1.89566 0.00001 -0.00015 0.00003 -0.00012 1.89554 A23 1.85371 -0.00001 -0.00020 -0.00004 -0.00024 1.85347 A24 1.87502 0.00000 0.00036 -0.00016 0.00020 1.87522 A25 1.95182 -0.00001 0.00027 -0.00011 0.00016 1.95199 A26 2.00201 0.00000 -0.00013 -0.00024 -0.00037 2.00164 A27 1.92860 0.00001 -0.00029 0.00019 -0.00010 1.92850 A28 1.78342 0.00001 0.00002 0.00012 0.00014 1.78357 A29 1.90904 0.00000 -0.00012 0.00001 -0.00011 1.90893 A30 1.88212 0.00000 0.00027 0.00003 0.00030 1.88242 A31 1.69603 0.00000 0.00043 0.00006 0.00049 1.69652 A32 1.87798 -0.00001 -0.00022 -0.00010 -0.00032 1.87766 A33 1.91658 0.00000 -0.00016 -0.00004 -0.00021 1.91637 A34 2.05632 -0.00001 0.00000 -0.00027 -0.00027 2.05605 D1 -0.00025 0.00000 -0.00001 0.00005 0.00004 -0.00021 D2 -3.13880 0.00000 0.00004 0.00004 0.00008 -3.13872 D3 3.13932 0.00000 0.00006 -0.00011 -0.00005 3.13927 D4 0.00077 0.00000 0.00011 -0.00012 -0.00001 0.00076 D5 0.00207 0.00000 -0.00001 -0.00014 -0.00015 0.00192 D6 3.14093 0.00000 0.00001 -0.00010 -0.00010 3.14083 D7 -3.13750 0.00000 -0.00008 0.00002 -0.00006 -3.13756 D8 0.00136 0.00000 -0.00006 0.00006 -0.00001 0.00136 D9 -0.00014 0.00000 -0.00003 0.00013 0.00010 -0.00004 D10 3.12153 0.00000 -0.00001 0.00014 0.00013 3.12167 D11 3.13841 0.00000 -0.00008 0.00014 0.00006 3.13847 D12 -0.02310 0.00000 -0.00006 0.00015 0.00009 -0.02301 D13 -0.00129 0.00000 0.00010 -0.00021 -0.00012 -0.00140 D14 -3.11306 0.00000 0.00006 -0.00002 0.00004 -3.11301 D15 -3.12191 0.00000 0.00008 -0.00023 -0.00015 -3.12205 D16 0.04951 0.00000 0.00005 -0.00003 0.00001 0.04952 D17 0.61155 -0.00001 0.00178 0.00121 0.00298 0.61454 D18 2.75408 0.00000 0.00165 0.00132 0.00297 2.75705 D19 -1.43063 0.00000 0.00220 0.00130 0.00350 -1.42713 D20 -2.55075 -0.00001 0.00179 0.00122 0.00301 -2.54774 D21 -0.40822 0.00000 0.00166 0.00134 0.00300 -0.40522 D22 1.69025 0.00000 0.00222 0.00132 0.00353 1.69378 D23 0.00314 0.00000 -0.00012 0.00013 0.00001 0.00315 D24 -3.13622 0.00000 -0.00017 0.00018 0.00001 -3.13621 D25 3.11699 0.00000 -0.00009 -0.00005 -0.00014 3.11684 D26 -0.02237 0.00000 -0.00014 0.00000 -0.00014 -0.02252 D27 -2.25234 -0.00001 -0.00160 -0.00145 -0.00305 -2.25539 D28 -0.23200 0.00000 -0.00148 -0.00153 -0.00300 -0.23500 D29 1.89977 0.00000 -0.00144 -0.00152 -0.00295 1.89682 D30 0.91830 -0.00001 -0.00164 -0.00126 -0.00290 0.91540 D31 2.93863 0.00000 -0.00151 -0.00134 -0.00285 2.93579 D32 -1.21278 0.00000 -0.00147 -0.00133 -0.00280 -1.21558 D33 -0.00353 0.00000 0.00007 0.00005 0.00013 -0.00341 D34 3.14079 0.00000 0.00006 0.00001 0.00007 3.14086 D35 3.13583 0.00000 0.00012 0.00000 0.00012 3.13596 D36 -0.00303 0.00000 0.00011 -0.00004 0.00007 -0.00296 D37 0.79971 0.00000 -0.00181 -0.00108 -0.00289 0.79682 D38 -1.18077 0.00000 -0.00175 -0.00103 -0.00278 -1.18354 D39 2.96467 0.00000 -0.00196 -0.00105 -0.00301 2.96167 D40 0.98420 0.00000 -0.00189 -0.00100 -0.00289 0.98131 D41 -1.32034 0.00000 -0.00208 -0.00116 -0.00324 -1.32358 D42 2.98237 0.00000 -0.00202 -0.00111 -0.00312 2.97924 D43 0.84500 0.00000 0.00095 0.00161 0.00255 0.84756 D44 2.96043 -0.00001 0.00122 0.00143 0.00265 2.96308 D45 -1.31179 0.00000 0.00120 0.00151 0.00271 -1.30908 D46 -1.06481 0.00000 0.00053 -0.00033 0.00020 -1.06461 D47 0.88423 -0.00001 0.00043 -0.00043 0.00000 0.88423 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007742 0.001800 NO RMS Displacement 0.001939 0.001200 NO Predicted change in Energy=-1.137728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018783 -0.936113 -0.002674 2 6 0 -1.753377 -1.517928 0.039539 3 6 0 -0.594843 -0.720715 0.123076 4 6 0 -0.726420 0.677371 0.163786 5 6 0 -2.007948 1.254664 0.118864 6 6 0 -3.148010 0.457207 0.038295 7 1 0 0.718881 -2.335021 -0.423657 8 1 0 -3.905834 -1.563939 -0.069420 9 1 0 -1.659375 -2.602138 0.004610 10 6 0 0.723579 -1.412583 0.190465 11 6 0 0.440962 1.626178 0.217044 12 1 0 -2.112375 2.339158 0.145217 13 1 0 -4.134509 0.915473 0.004830 14 1 0 0.333734 2.367818 1.037347 15 16 0 2.124744 -0.371389 -0.334619 16 8 0 1.692711 1.014295 0.525711 17 8 0 1.981040 -0.128171 -1.771093 18 1 0 0.921937 -1.735973 1.233158 19 1 0 0.552512 2.160954 -0.751470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393393 0.000000 3 C 2.436738 1.408804 0.000000 4 C 2.808196 2.426812 1.404854 0.000000 5 C 2.415794 2.785385 2.428787 1.406272 0.000000 6 C 1.399899 2.417884 2.813067 2.434813 1.393617 7 H 4.013016 2.644664 2.151922 3.392416 4.540458 8 H 1.088797 2.155704 3.422096 3.896989 3.403225 9 H 2.150275 1.088837 2.164951 3.413344 3.874207 10 C 3.777512 2.483785 1.490456 2.543838 3.818452 11 C 4.310852 3.838234 2.567028 1.505275 2.478876 12 H 3.401595 3.875199 3.415585 2.163967 1.089829 13 H 2.161774 3.404766 3.901324 3.420092 2.156459 14 H 4.820474 4.522242 3.352191 2.178221 2.750673 15 S 5.185072 4.061326 2.779868 3.078545 4.464173 16 O 5.126545 4.303957 2.899186 2.469150 3.730708 17 O 5.364542 4.376721 3.251793 3.423886 4.625602 18 H 4.206700 2.937614 2.136271 3.112052 4.332412 19 H 4.786091 4.413275 3.222619 2.162031 2.852157 6 7 8 9 10 6 C 0.000000 7 H 4.791949 0.000000 8 H 2.161234 4.701918 0.000000 9 H 3.402464 2.431226 2.475867 0.000000 10 C 4.302147 1.108178 4.639171 2.669841 0.000000 11 C 3.778778 4.022292 5.399402 4.726013 3.051991 12 H 2.150747 5.494322 4.300783 4.964009 4.703216 13 H 1.088259 5.857021 2.491041 4.301148 5.390298 14 H 4.095251 4.939591 5.887069 5.453392 3.893663 15 S 5.350473 2.416657 6.153078 4.405777 1.822927 16 O 4.896989 3.614908 6.192348 4.958489 2.634643 17 O 5.470256 2.877293 6.293838 4.746183 2.660570 18 H 4.775165 1.773450 5.003366 2.987095 1.109566 19 H 4.149740 4.510979 5.849518 5.305765 3.699550 11 12 13 14 15 11 C 0.000000 12 H 2.651985 0.000000 13 H 4.635199 2.477018 0.000000 14 H 1.111047 2.603875 4.810467 0.000000 15 S 2.670155 5.052770 6.399178 3.548698 0.000000 16 O 1.427078 4.047062 5.851288 1.985097 1.687288 17 O 3.066312 5.149369 6.453141 4.102549 1.463989 18 H 3.545122 5.195898 5.840085 4.150352 2.401408 19 H 1.111956 2.817343 4.908297 1.813979 3.009724 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 2.942542 3.568228 0.000000 19 H 2.060600 2.884513 4.388766 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 -2.958064 -0.860454 -0.129130 2 6 0 -1.718735 -1.443701 0.126661 3 6 0 -0.559098 -0.652401 0.244189 4 6 0 -0.662835 0.741200 0.100207 5 6 0 -1.917981 1.319767 -0.159542 6 6 0 -3.059603 0.528428 -0.272014 7 1 0 0.770728 -2.333020 0.049634 8 1 0 -3.846042 -1.483962 -0.219755 9 1 0 -1.645895 -2.524774 0.234095 10 6 0 0.727608 -1.342234 0.544149 11 6 0 0.512394 1.679147 0.170537 12 1 0 -2.000213 2.400161 -0.276650 13 1 0 -4.025605 0.987706 -0.472543 14 1 0 0.330971 2.516800 0.877535 15 16 0 2.201775 -0.385653 0.059539 16 8 0 1.707716 1.098896 0.691174 17 8 0 2.224929 -0.319404 -1.402767 18 1 0 0.800924 -1.536872 1.634046 19 1 0 0.743449 2.089966 -0.836581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488056 0.7369468 0.6156077 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 343.1232240636 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 0.000123 -0.000044 Ang= -0.02 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) = -0.780082245611E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9977 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 0.000047409 -0.000054054 -0.000001769 2 6 -0.000073305 -0.000004481 -0.000003881 3 6 0.000026539 0.000046147 0.000002798 4 6 0.000046467 -0.000032750 0.000011134 5 6 -0.000071280 -0.000021400 -0.000005094 6 6 0.000034830 0.000061273 0.000005824 7 1 -0.000004176 0.000011018 0.000008153 8 1 -0.000006273 0.000008173 -0.000000297 9 1 0.000010351 0.000002450 0.000004024 10 6 -0.000023745 -0.000019794 -0.000017594 11 6 -0.000035851 0.000007506 -0.000032169 12 1 0.000008696 0.000003033 -0.000001289 13 1 -0.000004639 -0.000007567 -0.000000199 14 1 -0.000009932 0.000002091 0.000010412 15 16 -0.000000505 0.000004683 0.000004561 16 8 0.000029283 -0.000011270 0.000005592 17 8 0.000002571 0.000000294 -0.000000891 18 1 0.000012156 0.000003504 0.000002754 19 1 0.000011403 0.000001145 0.000007932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073305 RMS 0.000024146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041660 RMS 0.000010199 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.56D-07 DEPred=-1.14D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.38D-02 DXMaxT set to 5.23D-01 ITU= 0 0 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00032 0.00310 0.01454 0.01553 0.01648 Eigenvalues --- 0.02069 0.02082 0.02104 0.02117 0.02128 Eigenvalues --- 0.02141 0.04324 0.05243 0.05359 0.06463 Eigenvalues --- 0.07288 0.09677 0.10964 0.11252 0.11327 Eigenvalues --- 0.12370 0.13632 0.15997 0.16007 0.16016 Eigenvalues --- 0.17240 0.18290 0.20415 0.21997 0.22343 Eigenvalues --- 0.23404 0.24575 0.26853 0.28694 0.32262 Eigenvalues --- 0.32670 0.33265 0.33420 0.34094 0.34648 Eigenvalues --- 0.34899 0.34933 0.35011 0.35147 0.38626 Eigenvalues --- 0.41603 0.43496 0.45600 0.45864 0.57389 Eigenvalues --- 0.86056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.11124225D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49750 -0.50926 -0.17615 0.21631 -0.02841 Iteration 1 RMS(Cart)= 0.00025917 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 -0.00004 -0.00012 -0.00007 -0.00020 2.63293 R2 2.64543 0.00003 0.00014 0.00003 0.00017 2.64559 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66225 0.00003 0.00011 0.00006 0.00018 2.66243 R5 2.05760 0.00000 -0.00001 0.00000 -0.00001 2.05760 R6 2.65479 -0.00003 -0.00016 -0.00002 -0.00018 2.65461 R7 2.81655 -0.00001 0.00003 -0.00007 -0.00004 2.81651 R8 2.65747 0.00003 0.00011 0.00005 0.00017 2.65763 R9 2.84456 -0.00001 -0.00005 0.00003 -0.00002 2.84454 R10 2.63356 -0.00004 -0.00014 -0.00006 -0.00019 2.63336 R11 2.05948 0.00000 0.00000 0.00001 0.00000 2.05948 R12 2.05651 0.00000 0.00001 0.00000 0.00000 2.05652 R13 2.09415 -0.00001 0.00002 -0.00004 -0.00002 2.09414 R14 3.44483 0.00001 -0.00005 0.00009 0.00004 3.44487 R15 2.09678 0.00000 0.00001 -0.00001 0.00001 2.09678 R16 2.09957 0.00001 -0.00002 0.00003 0.00001 2.09958 R17 2.69679 0.00003 0.00005 0.00003 0.00008 2.69686 R18 2.10129 -0.00001 0.00002 -0.00002 0.00000 2.10129 R19 3.18851 0.00000 -0.00003 -0.00004 -0.00007 3.18844 R20 2.76654 0.00000 -0.00001 0.00001 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09550 0.00001 0.00010 0.00005 0.00015 2.09565 A3 2.09497 -0.00001 -0.00010 -0.00004 -0.00015 2.09483 A4 2.10869 0.00000 -0.00001 -0.00001 -0.00001 2.10868 A5 2.08657 0.00001 0.00010 0.00004 0.00015 2.08672 A6 2.08792 -0.00001 -0.00010 -0.00004 -0.00013 2.08778 A7 2.08042 0.00000 0.00000 0.00002 0.00002 2.08044 A8 2.05718 -0.00001 -0.00008 -0.00003 -0.00012 2.05707 A9 2.14540 0.00000 0.00009 0.00001 0.00010 2.14550 A10 2.08629 -0.00001 0.00003 -0.00004 -0.00002 2.08627 A11 2.15997 0.00001 0.00000 0.00006 0.00006 2.16003 A12 2.03656 0.00000 -0.00002 -0.00001 -0.00004 2.03653 A13 2.10881 0.00000 -0.00001 0.00002 0.00000 2.10882 A14 2.08869 -0.00001 -0.00008 -0.00005 -0.00013 2.08856 A15 2.08568 0.00001 0.00009 0.00003 0.00013 2.08581 A16 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09659 -0.00001 -0.00009 -0.00005 -0.00014 2.09645 A18 2.09715 0.00001 0.00010 0.00004 0.00013 2.09728 A19 1.93648 0.00000 -0.00005 0.00000 -0.00005 1.93643 A20 1.98423 0.00000 0.00007 -0.00003 0.00004 1.98427 A21 1.91338 0.00001 0.00002 0.00004 0.00006 1.91343 A22 1.89554 0.00001 0.00001 0.00003 0.00004 1.89558 A23 1.85347 0.00000 -0.00006 0.00004 -0.00002 1.85345 A24 1.87522 -0.00001 0.00000 -0.00007 -0.00007 1.87515 A25 1.95199 -0.00001 -0.00005 -0.00004 -0.00009 1.95189 A26 2.00164 -0.00001 -0.00007 0.00003 -0.00004 2.00160 A27 1.92850 0.00002 0.00002 0.00012 0.00014 1.92864 A28 1.78357 0.00001 0.00010 -0.00007 0.00003 1.78360 A29 1.90893 0.00000 -0.00002 0.00001 0.00000 1.90892 A30 1.88242 -0.00001 0.00002 -0.00007 -0.00005 1.88237 A31 1.69652 0.00000 0.00006 0.00008 0.00014 1.69666 A32 1.87766 0.00000 -0.00009 0.00004 -0.00004 1.87762 A33 1.91637 0.00000 0.00002 0.00002 0.00004 1.91640 A34 2.05605 -0.00001 -0.00001 0.00005 0.00003 2.05608 D1 -0.00021 0.00000 0.00004 -0.00009 -0.00005 -0.00026 D2 -3.13872 0.00000 0.00005 -0.00012 -0.00007 -3.13879 D3 3.13927 0.00000 -0.00006 0.00006 0.00000 3.13927 D4 0.00076 0.00000 -0.00006 0.00003 -0.00003 0.00073 D5 0.00192 0.00000 -0.00008 0.00008 0.00001 0.00192 D6 3.14083 0.00000 -0.00006 0.00007 0.00001 3.14085 D7 -3.13756 0.00000 0.00003 -0.00007 -0.00004 -3.13760 D8 0.00136 0.00000 0.00005 -0.00008 -0.00003 0.00132 D9 -0.00004 0.00000 0.00002 0.00006 0.00008 0.00004 D10 3.12167 0.00000 0.00003 0.00010 0.00013 3.12179 D11 3.13847 0.00000 0.00002 0.00009 0.00011 3.13858 D12 -0.02301 0.00000 0.00003 0.00013 0.00016 -0.02286 D13 -0.00140 0.00000 -0.00006 -0.00002 -0.00008 -0.00148 D14 -3.11301 0.00000 0.00003 -0.00022 -0.00019 -3.11320 D15 -3.12205 0.00000 -0.00006 -0.00006 -0.00012 -3.12217 D16 0.04952 0.00000 0.00002 -0.00026 -0.00023 0.04929 D17 0.61454 0.00000 0.00039 0.00005 0.00044 0.61498 D18 2.75705 0.00000 0.00043 0.00006 0.00049 2.75754 D19 -1.42713 -0.00001 0.00049 -0.00002 0.00047 -1.42666 D20 -2.54774 0.00000 0.00040 0.00009 0.00048 -2.54725 D21 -0.40522 0.00001 0.00043 0.00010 0.00053 -0.40469 D22 1.69378 0.00000 0.00049 0.00002 0.00051 1.69429 D23 0.00315 0.00000 0.00003 0.00001 0.00004 0.00319 D24 -3.13621 0.00000 0.00005 -0.00003 0.00002 -3.13619 D25 3.11684 0.00000 -0.00005 0.00020 0.00014 3.11699 D26 -0.02252 0.00000 -0.00003 0.00015 0.00013 -0.02239 D27 -2.25539 0.00000 -0.00048 0.00048 0.00000 -2.25540 D28 -0.23500 0.00000 -0.00043 0.00038 -0.00005 -0.23505 D29 1.89682 0.00000 -0.00044 0.00041 -0.00004 1.89678 D30 0.91540 0.00000 -0.00040 0.00028 -0.00011 0.91528 D31 2.93579 0.00000 -0.00035 0.00019 -0.00016 2.93563 D32 -1.21558 0.00000 -0.00036 0.00022 -0.00014 -1.21572 D33 -0.00341 0.00000 0.00004 -0.00004 0.00000 -0.00341 D34 3.14086 0.00000 0.00002 -0.00003 -0.00001 3.14086 D35 3.13596 0.00000 0.00001 0.00000 0.00001 3.13597 D36 -0.00296 0.00000 -0.00001 0.00001 0.00001 -0.00295 D37 0.79682 0.00000 -0.00045 -0.00003 -0.00048 0.79634 D38 -1.18354 0.00000 -0.00047 -0.00010 -0.00056 -1.18411 D39 2.96167 0.00000 -0.00045 -0.00003 -0.00049 2.96118 D40 0.98131 0.00000 -0.00047 -0.00010 -0.00057 0.98074 D41 -1.32358 0.00000 -0.00052 -0.00001 -0.00053 -1.32411 D42 2.97924 0.00000 -0.00054 -0.00007 -0.00061 2.97863 D43 0.84756 0.00001 0.00034 -0.00035 -0.00001 0.84755 D44 2.96308 -0.00001 0.00031 -0.00043 -0.00012 2.96297 D45 -1.30908 -0.00001 0.00035 -0.00047 -0.00013 -1.30921 D46 -1.06461 0.00000 0.00007 0.00017 0.00024 -1.06437 D47 0.88423 0.00000 0.00001 0.00026 0.00026 0.88450 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.770573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.112 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9032 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0635 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8191 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5518 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6289 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1994 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8679 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9222 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5354 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7572 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6865 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8262 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6731 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5006 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7164 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1258 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1576 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9522 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6881 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6284 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6065 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.196 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.4423 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8405 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6856 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.495 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1908 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3735 -DE/DX = 0.0 ! ! A30 A(16,11,19) 107.8548 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2032 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5821 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7998 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8029 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8666 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0434 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1099 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9565 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7688 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0778 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0023 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8583 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8208 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0804 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3626 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8804 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8374 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2103 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9675 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7684 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9746 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.2174 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0466 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1805 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6916 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.582 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.29 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2245 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4647 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 108.6797 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4483 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2081 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -69.6475 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1952 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9583 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6771 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1694 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6543 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -67.812 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.6911 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 56.2248 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -75.8356 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 170.698 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5614 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.7722 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) -75.0048 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9978 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 50.6628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018783 -0.936113 -0.002674 2 6 0 -1.753377 -1.517928 0.039539 3 6 0 -0.594843 -0.720715 0.123076 4 6 0 -0.726420 0.677371 0.163786 5 6 0 -2.007948 1.254664 0.118864 6 6 0 -3.148010 0.457207 0.038295 7 1 0 0.718881 -2.335021 -0.423657 8 1 0 -3.905834 -1.563939 -0.069420 9 1 0 -1.659375 -2.602138 0.004610 10 6 0 0.723579 -1.412583 0.190465 11 6 0 0.440962 1.626178 0.217044 12 1 0 -2.112375 2.339158 0.145217 13 1 0 -4.134509 0.915473 0.004830 14 1 0 0.333734 2.367818 1.037347 15 16 0 2.124744 -0.371389 -0.334619 16 8 0 1.692711 1.014295 0.525711 17 8 0 1.981040 -0.128171 -1.771093 18 1 0 0.921937 -1.735973 1.233158 19 1 0 0.552512 2.160954 -0.751470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393393 0.000000 3 C 2.436738 1.408804 0.000000 4 C 2.808196 2.426812 1.404854 0.000000 5 C 2.415794 2.785385 2.428787 1.406272 0.000000 6 C 1.399899 2.417884 2.813067 2.434813 1.393617 7 H 4.013016 2.644664 2.151922 3.392416 4.540458 8 H 1.088797 2.155704 3.422096 3.896989 3.403225 9 H 2.150275 1.088837 2.164951 3.413344 3.874207 10 C 3.777512 2.483785 1.490456 2.543838 3.818452 11 C 4.310852 3.838234 2.567028 1.505275 2.478876 12 H 3.401595 3.875199 3.415585 2.163967 1.089829 13 H 2.161774 3.404766 3.901324 3.420092 2.156459 14 H 4.820474 4.522242 3.352191 2.178221 2.750673 15 S 5.185072 4.061326 2.779868 3.078545 4.464173 16 O 5.126545 4.303957 2.899186 2.469150 3.730708 17 O 5.364542 4.376721 3.251793 3.423886 4.625602 18 H 4.206700 2.937614 2.136271 3.112052 4.332412 19 H 4.786091 4.413275 3.222619 2.162031 2.852157 6 7 8 9 10 6 C 0.000000 7 H 4.791949 0.000000 8 H 2.161234 4.701918 0.000000 9 H 3.402464 2.431226 2.475867 0.000000 10 C 4.302147 1.108178 4.639171 2.669841 0.000000 11 C 3.778778 4.022292 5.399402 4.726013 3.051991 12 H 2.150747 5.494322 4.300783 4.964009 4.703216 13 H 1.088259 5.857021 2.491041 4.301148 5.390298 14 H 4.095251 4.939591 5.887069 5.453392 3.893663 15 S 5.350473 2.416657 6.153078 4.405777 1.822927 16 O 4.896989 3.614908 6.192348 4.958489 2.634643 17 O 5.470256 2.877293 6.293838 4.746183 2.660570 18 H 4.775165 1.773450 5.003366 2.987095 1.109566 19 H 4.149740 4.510979 5.849518 5.305765 3.699550 11 12 13 14 15 11 C 0.000000 12 H 2.651985 0.000000 13 H 4.635199 2.477018 0.000000 14 H 1.111047 2.603875 4.810467 0.000000 15 S 2.670155 5.052770 6.399178 3.548698 0.000000 16 O 1.427078 4.047062 5.851288 1.985097 1.687288 17 O 3.066312 5.149369 6.453141 4.102549 1.463989 18 H 3.545122 5.195898 5.840085 4.150352 2.401408 19 H 1.111956 2.817343 4.908297 1.813979 3.009724 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 2.942542 3.568228 0.000000 19 H 2.060600 2.884513 4.388766 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 -2.958064 -0.860454 -0.129130 2 6 0 -1.718735 -1.443701 0.126661 3 6 0 -0.559098 -0.652401 0.244189 4 6 0 -0.662835 0.741200 0.100207 5 6 0 -1.917981 1.319767 -0.159542 6 6 0 -3.059603 0.528428 -0.272014 7 1 0 0.770728 -2.333020 0.049634 8 1 0 -3.846042 -1.483962 -0.219755 9 1 0 -1.645895 -2.524774 0.234095 10 6 0 0.727608 -1.342234 0.544149 11 6 0 0.512394 1.679147 0.170537 12 1 0 -2.000213 2.400161 -0.276650 13 1 0 -4.025605 0.987706 -0.472543 14 1 0 0.330971 2.516800 0.877535 15 16 0 2.201775 -0.385653 0.059539 16 8 0 1.707716 1.098896 0.691174 17 8 0 2.224929 -0.319404 -1.402767 18 1 0 0.800924 -1.536872 1.634046 19 1 0 0.743449 2.089966 -0.836581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488056 0.7369468 0.6156077 ********************************************************************** 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 -- -1.16460 -1.10357 -1.06585 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86109 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17827 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10357 -1.06585 -1.00318 -0.98080 1 1 C 1S 0.02548 0.32913 -0.16874 -0.08301 0.39496 2 1PX 0.01644 0.10605 -0.03764 0.05667 0.02482 3 1PY 0.00578 0.07177 -0.02728 -0.10689 0.01224 4 1PZ 0.00192 0.01121 -0.00361 0.01928 0.00331 5 2 C 1S 0.05636 0.33987 -0.14658 0.22396 0.23058 6 1PX 0.02784 -0.00076 0.02542 0.14496 -0.14620 7 1PY 0.02135 0.12818 -0.03651 -0.00811 0.01162 8 1PZ 0.00121 -0.01063 0.00837 0.02600 -0.02453 9 3 C 1S 0.15949 0.36005 -0.04337 0.37760 -0.14113 10 1PX 0.05298 -0.10718 0.06751 0.08009 -0.09555 11 1PY 0.01736 0.05703 0.05006 -0.14388 -0.13094 12 1PZ -0.00120 -0.01814 0.01157 0.03333 -0.00317 13 4 C 1S 0.13475 0.37701 0.08377 -0.08716 -0.40042 14 1PX 0.04686 -0.08873 0.12518 0.08310 -0.03697 15 1PY -0.02767 -0.06020 0.06366 -0.18457 -0.07271 16 1PZ 0.00420 -0.00775 0.01760 0.03349 0.00508 17 5 C 1S 0.04277 0.35052 -0.06851 -0.31487 -0.17515 18 1PX 0.02222 0.02269 0.05801 0.03068 -0.18253 19 1PY -0.01752 -0.12442 0.04708 0.02035 -0.03980 20 1PZ 0.00425 0.01577 0.00582 0.00342 -0.02525 21 6 C 1S 0.02331 0.33000 -0.15139 -0.27937 0.21828 22 1PX 0.01519 0.11704 -0.02940 -0.05480 -0.04723 23 1PY -0.00478 -0.05081 0.03495 -0.03729 -0.14180 24 1PZ 0.00272 0.02392 -0.00789 -0.00546 0.00559 25 7 H 1S 0.08059 0.03205 -0.02512 0.19623 -0.03725 26 8 H 1S 0.00508 0.09403 -0.05571 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09269 28 10 C 1S 0.22075 0.08678 -0.01503 0.45337 -0.10461 29 1PX 0.04334 -0.08733 -0.00318 -0.09112 0.03332 30 1PY 0.07358 0.02218 0.02649 0.01804 -0.02465 31 1PZ -0.04488 0.00090 0.02278 -0.00236 0.01043 32 11 C 1S 0.15979 0.14898 0.36706 -0.17341 -0.25619 33 1PX 0.05356 -0.05719 0.13880 0.00998 0.20524 34 1PY -0.07905 -0.04148 -0.08324 -0.02404 -0.00148 35 1PZ 0.00716 0.00313 0.06323 0.00165 0.04561 36 12 H 1S 0.01292 0.10546 -0.00934 -0.13636 -0.09342 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08988 38 14 H 1S 0.04352 0.05951 0.13819 -0.08632 -0.11713 39 15 S 1S 0.57490 -0.13887 -0.09917 0.05086 0.06383 40 1PX -0.13589 -0.02081 -0.06345 -0.10844 0.00649 41 1PY 0.07362 -0.00672 0.12817 -0.07529 0.11863 42 1PZ -0.20563 0.10463 0.20831 0.14432 0.06379 43 1D 0 0.05185 -0.02764 -0.05178 -0.03490 -0.00943 44 1D+1 -0.01469 0.00181 -0.00190 -0.00674 -0.00253 45 1D-1 0.00301 -0.00014 0.01002 0.00015 0.01584 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 47 1D-2 -0.00050 -0.00047 -0.01509 0.01483 -0.01173 48 16 O 1S 0.31774 0.03112 0.63199 -0.07066 0.41978 49 1PX -0.04868 -0.05273 -0.17330 0.04225 0.06532 50 1PY -0.10247 0.02505 0.02512 -0.06977 -0.07061 51 1PZ -0.11083 0.00209 -0.09453 0.03233 -0.02646 52 17 O 1S 0.47689 -0.21008 -0.35815 -0.24807 -0.06453 53 1PX -0.03146 -0.00185 -0.00817 -0.01974 0.00556 54 1PY -0.00251 0.00490 0.03215 -0.01377 0.02037 55 1PZ 0.27575 -0.09664 -0.13307 -0.05797 -0.00458 56 18 H 1S 0.07417 0.03835 0.00242 0.19828 -0.03809 57 19 H 1S 0.06370 0.05324 0.13145 -0.08098 -0.11107 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86109 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15419 0.27747 0.24154 -0.07826 0.20995 2 1PX 0.10785 -0.12868 -0.00813 0.17038 -0.08499 3 1PY -0.17451 0.04815 -0.11576 -0.22934 -0.11948 4 1PZ 0.03352 -0.02524 0.00830 0.04828 0.00194 5 2 C 1S 0.35183 -0.09073 -0.01108 0.33026 -0.15379 6 1PX -0.04394 -0.14605 -0.23188 -0.05521 -0.21927 7 1PY 0.00383 -0.06533 0.01927 -0.17910 -0.00439 8 1PZ -0.00777 -0.01800 -0.04314 0.00646 -0.02356 9 3 C 1S 0.09526 -0.20249 -0.15170 -0.24698 -0.13559 10 1PX -0.15676 0.17953 -0.01735 -0.10853 0.12449 11 1PY -0.02412 -0.10226 0.20909 -0.26037 0.11079 12 1PZ -0.02602 0.03986 -0.03576 0.00273 0.04657 13 4 C 1S 0.03923 -0.16134 0.23348 -0.15109 0.17305 14 1PX 0.12424 0.18611 0.04464 -0.16050 -0.14676 15 1PY -0.01205 0.16713 0.06168 0.30385 0.07636 16 1PZ 0.02024 0.01269 -0.01570 -0.05687 0.00960 17 5 C 1S -0.30934 -0.14322 -0.11100 0.32575 0.10958 18 1PX 0.13408 -0.09446 0.22514 0.03814 0.24274 19 1PY 0.01747 0.04454 -0.01647 0.17716 0.00783 20 1PZ 0.01977 -0.02020 0.03305 -0.01074 0.05331 21 6 C 1S -0.30391 0.20406 -0.19999 -0.18948 -0.19940 22 1PX -0.04540 -0.12796 -0.01357 0.14627 0.07446 23 1PY -0.14222 -0.12145 -0.18581 0.18246 -0.14810 24 1PZ 0.00547 -0.00979 0.01319 0.00671 0.03107 25 7 H 1S -0.10370 0.16860 -0.11287 0.10006 0.15512 26 8 H 1S 0.07442 0.17057 0.15004 -0.04161 0.18230 27 9 H 1S 0.15439 -0.00738 -0.02910 0.25349 -0.07620 28 10 C 1S -0.26760 0.31438 -0.13769 0.06776 0.23353 29 1PX -0.10367 0.08406 0.19901 0.10283 0.03265 30 1PY -0.01935 -0.06452 0.11160 -0.13231 -0.14130 31 1PZ -0.02040 0.02011 -0.01184 0.01815 0.11095 32 11 C 1S 0.26719 0.36153 0.00291 0.05397 -0.19462 33 1PX 0.02472 -0.00766 -0.20671 -0.02025 -0.03688 34 1PY 0.02922 0.09680 -0.06648 0.12566 -0.10095 35 1PZ 0.01278 -0.00909 -0.09353 -0.02362 0.12235 36 12 H 1S -0.13638 -0.03101 -0.07231 0.25043 0.03919 37 13 H 1S -0.14866 0.12895 -0.12965 -0.11669 -0.17519 38 14 H 1S 0.12793 0.19477 -0.03867 0.07560 -0.08695 39 15 S 1S -0.23116 0.01711 0.36659 0.12654 -0.27001 40 1PX 0.10936 -0.07921 -0.05866 0.00422 -0.01583 41 1PY 0.00995 -0.18427 0.05604 -0.02320 -0.07829 42 1PZ -0.17821 0.00190 0.13371 0.03989 0.01469 43 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00676 44 1D+1 0.01159 -0.00264 -0.00681 -0.00200 -0.00784 45 1D-1 -0.01081 -0.02525 0.01418 0.00081 0.00017 46 1D+2 0.00791 0.02107 -0.01239 -0.00872 0.00270 47 1D-2 -0.01016 0.02357 -0.00515 0.00660 0.01473 48 16 O 1S -0.05564 -0.26165 -0.17259 0.02040 0.22705 49 1PX -0.13416 -0.17683 0.12974 0.05769 0.00498 50 1PY 0.18885 0.14539 -0.27958 -0.01292 0.07409 51 1PZ -0.02184 -0.01935 -0.03754 -0.00462 0.16484 52 17 O 1S 0.29074 -0.06042 -0.34082 -0.09739 0.30248 53 1PX 0.02055 -0.02327 -0.01831 0.00439 0.00852 54 1PY 0.00571 -0.03953 0.01444 -0.01009 -0.03459 55 1PZ 0.00462 -0.00239 0.09483 0.03716 -0.17965 56 18 H 1S -0.13193 0.16037 -0.07207 0.05885 0.19165 57 19 H 1S 0.11731 0.17852 0.01154 0.06190 -0.18260 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58771 -0.57237 1 1 C 1S -0.03272 0.00291 -0.07316 -0.14204 0.09291 2 1PX 0.24324 0.02486 -0.12083 0.30261 0.07672 3 1PY 0.12541 0.26026 0.12013 0.07722 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0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84478 39 15 S 1S 0.00000 0.00000 0.00000 1.83090 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04364 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 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O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70506 52 17 O 1S 0.00000 1.88525 53 1PX 0.00000 0.00000 1.77378 54 1PY 0.00000 0.00000 0.00000 1.70567 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32690 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80515 57 19 H 1S 0.00000 0.85290 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02897 3 1PY 1.00158 4 1PZ 0.98390 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03695 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10260 14 1PX 0.97857 15 1PY 0.98097 16 1PZ 1.03067 17 5 C 1S 1.10518 18 1PX 0.97017 19 1PY 1.06470 20 1PZ 1.00212 21 6 C 1S 1.10439 22 1PX 1.04547 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80712 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13370 29 1PX 1.11263 30 1PY 1.16924 31 1PZ 1.19143 32 11 C 1S 1.09745 33 1PX 0.82938 34 1PY 0.99125 35 1PZ 1.10136 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 S 1S 1.83090 40 1PX 1.04364 41 1PY 0.76782 42 1PZ 0.78730 43 1D 0 0.08238 44 1D+1 0.10893 45 1D-1 0.10134 46 1D+2 0.02251 47 1D-2 0.03923 48 16 O 1S 1.86810 49 1PX 1.47868 50 1PY 1.52042 51 1PZ 1.70506 52 17 O 1S 1.88525 53 1PX 1.77378 54 1PY 1.70567 55 1PZ 1.32690 56 18 H 1S 0.80515 57 19 H 1S 0.85290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092808 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.807122 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606993 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019434 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852358 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.850821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784050 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572247 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805150 19 H 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852904 Mulliken charges: 1 1 C -0.119040 2 C -0.201257 3 C 0.103072 4 C -0.092808 5 C -0.142175 6 C -0.158009 7 H 0.192878 8 H 0.145597 9 H 0.152072 10 C -0.606993 11 C -0.019434 12 H 0.147642 13 H 0.149179 14 H 0.155222 15 S 1.215950 16 O -0.572247 17 O -0.691596 18 H 0.194850 19 H 0.147096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026558 2 C -0.049185 3 C 0.103072 4 C -0.092808 5 C 0.005467 6 C -0.008830 10 C -0.219265 11 C 0.282884 15 S 1.215950 16 O -0.572247 17 O -0.691596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4418 Y= -0.9225 Z= 2.6672 Tot= 3.1692 N-N= 3.431232240636D+02 E-N=-6.145770542612D+02 KE=-3.440787361991D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164603 -0.938728 2 O -1.103574 -1.088995 3 O -1.065849 -0.917335 4 O -1.003182 -0.996253 5 O -0.980799 -0.942786 6 O -0.920403 -0.884430 7 O -0.861087 -0.837745 8 O -0.810164 -0.726949 9 O -0.785168 -0.775390 10 O -0.706040 -0.673644 11 O -0.649442 -0.581822 12 O -0.616405 -0.549637 13 O -0.590191 -0.545241 14 O -0.587714 -0.554876 15 O -0.572373 -0.571998 16 O -0.545483 -0.494881 17 O -0.535339 -0.463298 18 O -0.526530 -0.505379 19 O -0.515140 -0.451757 20 O -0.487798 -0.437015 21 O -0.474607 -0.430504 22 O -0.468024 -0.415036 23 O -0.450900 -0.407683 24 O -0.445697 -0.378266 25 O -0.409664 -0.292066 26 O -0.396672 -0.290066 27 O -0.359015 -0.392920 28 O -0.348018 -0.387009 29 O -0.328886 -0.272229 30 V 0.004050 -0.286040 31 V 0.005495 -0.279936 32 V 0.010273 -0.112230 33 V 0.026764 -0.144396 34 V 0.049461 -0.127074 35 V 0.090081 -0.244024 36 V 0.111630 -0.130437 37 V 0.123297 -0.211534 38 V 0.137213 -0.203374 39 V 0.161646 -0.226224 40 V 0.170559 -0.208453 41 V 0.174439 -0.172411 42 V 0.178269 -0.223231 43 V 0.180085 -0.226079 44 V 0.185536 -0.201769 45 V 0.192962 -0.249418 46 V 0.200421 -0.249358 47 V 0.202214 -0.237087 48 V 0.206768 -0.196535 49 V 0.209263 -0.238108 50 V 0.210870 -0.180493 51 V 0.216954 -0.144564 52 V 0.220325 -0.229988 53 V 0.222543 -0.228574 54 V 0.226304 -0.190819 55 V 0.228756 -0.122968 56 V 0.233996 -0.106275 57 V 0.266770 -0.032233 Total kinetic energy from orbitals=-3.440787361991D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|SB6014|03-Nov-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||EX3_PRODUCTOPT_ENDO||0,1|C,-3.0187831668,-0.9361127833,-0.0 026736656|C,-1.7533771857,-1.5179282736,0.0395389825|C,-0.5948431911,- 0.720715266,0.1230756207|C,-0.7264202985,0.677370762,0.1637859251|C,-2 .0079482798,1.25466413,0.1188635402|C,-3.1480097403,0.4572070181,0.038 2952322|H,0.7188806371,-2.3350206721,-0.4236566149|H,-3.9058338159,-1. 5639389367,-0.0694202632|H,-1.6593745321,-2.6021376158,0.0046101614|C, 0.7235788388,-1.4125825276,0.1904649473|C,0.4409620332,1.6261784232,0. 2170435448|H,-2.112374501,2.3391584195,0.1452170324|H,-4.1345087485,0. 9154726919,0.0048303582|H,0.3337343247,2.3678176841,1.0373470672|S,2.1 24743814,-0.3713887546,-0.3346193478|O,1.6927109273,1.0142953669,0.525 711419|O,1.9810397825,-0.1281707708,-1.771093152|H,0.9219365335,-1.735 973357,1.2331579975|H,0.5525118589,2.1609540018,-0.7514695549||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=9.024e-009|RMSF=2.415e- 005|Dipole=-0.4411707,-0.4999713,1.0535982|PG=C01 [X(C8H8O2S1)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 10 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:38:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.chk" ------------------- EX3_PRODUCTOPT_ENDO ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0187831668,-0.9361127833,-0.0026736656 C,0,-1.7533771857,-1.5179282736,0.0395389825 C,0,-0.5948431911,-0.720715266,0.1230756207 C,0,-0.7264202985,0.677370762,0.1637859251 C,0,-2.0079482798,1.25466413,0.1188635402 C,0,-3.1480097403,0.4572070181,0.0382952322 H,0,0.7188806371,-2.3350206721,-0.4236566149 H,0,-3.9058338159,-1.5639389367,-0.0694202632 H,0,-1.6593745321,-2.6021376158,0.0046101614 C,0,0.7235788388,-1.4125825276,0.1904649473 C,0,0.4409620332,1.6261784232,0.2170435448 H,0,-2.112374501,2.3391584195,0.1452170324 H,0,-4.1345087485,0.9154726919,0.0048303582 H,0,0.3337343247,2.3678176841,1.0373470672 S,0,2.124743814,-0.3713887546,-0.3346193478 O,0,1.6927109273,1.0142953669,0.525711419 O,0,1.9810397825,-0.1281707708,-1.771093152 H,0,0.9219365335,-1.735973357,1.2331579975 H,0,0.5525118589,2.1609540018,-0.7514695549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4049 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.111 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.112 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9032 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0635 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0331 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8191 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5518 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6289 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1994 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8679 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9222 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5354 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7572 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6865 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8262 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6731 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5006 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7164 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1258 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1576 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9522 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6881 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.6284 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.6065 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.196 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 107.4423 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8405 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6856 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 110.495 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.1908 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3735 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 107.8548 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2032 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5821 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7998 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.8029 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8353 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8666 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0434 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1099 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9565 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7688 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0778 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0023 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8583 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8208 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3186 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0804 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3626 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.8804 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8374 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2103 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 157.9675 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -81.7684 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9746 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.2174 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 97.0466 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1805 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6916 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.582 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.29 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2245 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -13.4647 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 108.6797 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4483 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 168.2081 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -69.6475 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1952 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9583 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6771 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1694 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 45.6543 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -67.812 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 169.6911 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 56.2248 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -75.8356 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 170.698 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 48.5614 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 169.7722 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,15) -75.0048 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -60.9978 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 50.6628 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018783 -0.936113 -0.002674 2 6 0 -1.753377 -1.517928 0.039539 3 6 0 -0.594843 -0.720715 0.123076 4 6 0 -0.726420 0.677371 0.163786 5 6 0 -2.007948 1.254664 0.118864 6 6 0 -3.148010 0.457207 0.038295 7 1 0 0.718881 -2.335021 -0.423657 8 1 0 -3.905834 -1.563939 -0.069420 9 1 0 -1.659375 -2.602138 0.004610 10 6 0 0.723579 -1.412583 0.190465 11 6 0 0.440962 1.626178 0.217044 12 1 0 -2.112375 2.339158 0.145217 13 1 0 -4.134509 0.915473 0.004830 14 1 0 0.333734 2.367818 1.037347 15 16 0 2.124744 -0.371389 -0.334619 16 8 0 1.692711 1.014295 0.525711 17 8 0 1.981040 -0.128171 -1.771093 18 1 0 0.921937 -1.735973 1.233158 19 1 0 0.552512 2.160954 -0.751470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393393 0.000000 3 C 2.436738 1.408804 0.000000 4 C 2.808196 2.426812 1.404854 0.000000 5 C 2.415794 2.785385 2.428787 1.406272 0.000000 6 C 1.399899 2.417884 2.813067 2.434813 1.393617 7 H 4.013016 2.644664 2.151922 3.392416 4.540458 8 H 1.088797 2.155704 3.422096 3.896989 3.403225 9 H 2.150275 1.088837 2.164951 3.413344 3.874207 10 C 3.777512 2.483785 1.490456 2.543838 3.818452 11 C 4.310852 3.838234 2.567028 1.505275 2.478876 12 H 3.401595 3.875199 3.415585 2.163967 1.089829 13 H 2.161774 3.404766 3.901324 3.420092 2.156459 14 H 4.820474 4.522242 3.352191 2.178221 2.750673 15 S 5.185072 4.061326 2.779868 3.078545 4.464173 16 O 5.126545 4.303957 2.899186 2.469150 3.730708 17 O 5.364542 4.376721 3.251793 3.423886 4.625602 18 H 4.206700 2.937614 2.136271 3.112052 4.332412 19 H 4.786091 4.413275 3.222619 2.162031 2.852157 6 7 8 9 10 6 C 0.000000 7 H 4.791949 0.000000 8 H 2.161234 4.701918 0.000000 9 H 3.402464 2.431226 2.475867 0.000000 10 C 4.302147 1.108178 4.639171 2.669841 0.000000 11 C 3.778778 4.022292 5.399402 4.726013 3.051991 12 H 2.150747 5.494322 4.300783 4.964009 4.703216 13 H 1.088259 5.857021 2.491041 4.301148 5.390298 14 H 4.095251 4.939591 5.887069 5.453392 3.893663 15 S 5.350473 2.416657 6.153078 4.405777 1.822927 16 O 4.896989 3.614908 6.192348 4.958489 2.634643 17 O 5.470256 2.877293 6.293838 4.746183 2.660570 18 H 4.775165 1.773450 5.003366 2.987095 1.109566 19 H 4.149740 4.510979 5.849518 5.305765 3.699550 11 12 13 14 15 11 C 0.000000 12 H 2.651985 0.000000 13 H 4.635199 2.477018 0.000000 14 H 1.111047 2.603875 4.810467 0.000000 15 S 2.670155 5.052770 6.399178 3.548698 0.000000 16 O 1.427078 4.047062 5.851288 1.985097 1.687288 17 O 3.066312 5.149369 6.453141 4.102549 1.463989 18 H 3.545122 5.195898 5.840085 4.150352 2.401408 19 H 1.111956 2.817343 4.908297 1.813979 3.009724 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 2.942542 3.568228 0.000000 19 H 2.060600 2.884513 4.388766 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 -2.958064 -0.860454 -0.129130 2 6 0 -1.718735 -1.443701 0.126661 3 6 0 -0.559098 -0.652401 0.244189 4 6 0 -0.662835 0.741200 0.100207 5 6 0 -1.917981 1.319767 -0.159542 6 6 0 -3.059603 0.528428 -0.272014 7 1 0 0.770728 -2.333020 0.049634 8 1 0 -3.846042 -1.483962 -0.219755 9 1 0 -1.645895 -2.524774 0.234095 10 6 0 0.727608 -1.342234 0.544149 11 6 0 0.512394 1.679147 0.170537 12 1 0 -2.000213 2.400161 -0.276650 13 1 0 -4.025605 0.987706 -0.472543 14 1 0 0.330971 2.516800 0.877535 15 16 0 2.201775 -0.385653 0.059539 16 8 0 1.707716 1.098896 0.691174 17 8 0 2.224929 -0.319404 -1.402767 18 1 0 0.800924 -1.536872 1.634046 19 1 0 0.743449 2.089966 -0.836581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488056 0.7369468 0.6156077 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.589931278408 -1.626021939356 -0.244021153828 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 -3.247938737462 -2.728199655127 0.239355380272 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 -1.056541495953 -1.232858820352 0.461450422085 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 -1.252576958193 1.400664266489 0.189363495912 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 -3.624458048619 2.493998455779 -0.301489791106 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 -5.781811504932 0.998584028088 -0.514031653277 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 H7 Shell 7 S 6 bf 25 - 25 1.456465379073 -4.408768154277 0.093794921765 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 H8 Shell 8 S 6 bf 26 - 26 -7.267965491443 -2.804282157715 -0.415277464753 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 H9 Shell 9 S 6 bf 27 - 27 -3.110290027050 -4.771131521274 0.442374588440 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 C10 Shell 10 SP 6 bf 28 - 31 1.374980496653 -2.536455128462 1.028291716291 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 C11 Shell 11 SP 6 bf 32 - 35 0.968283540913 3.173127608623 0.322267362272 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 H12 Shell 12 S 6 bf 36 - 36 -3.779854104175 4.535646855336 -0.522792218201 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 -7.607290435865 1.866493614604 -0.892976161336 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 0.625444813556 4.756062900053 1.658301500851 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 S15 Shell 15 SPD 6 bf 39 - 47 4.160751438212 -0.728778494689 0.112511832044 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 O16 Shell 16 SP 6 bf 48 - 51 3.227116390482 2.076611766150 1.306130427510 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 O17 Shell 17 SP 6 bf 52 - 55 4.204507154413 -0.603586140111 -2.650845342011 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 H18 Shell 18 S 6 bf 56 - 56 1.513527520935 -2.904267788860 3.087899880246 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 H19 Shell 19 S 6 bf 57 - 57 1.404914890422 3.949464264754 -1.580909715434 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 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 343.1232240636 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_PRODUCTOPT_ENDO.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) = -0.780082245587E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10357 -1.06585 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86109 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17827 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10357 -1.06585 -1.00318 -0.98080 1 1 C 1S 0.02548 0.32913 -0.16874 -0.08301 0.39496 2 1PX 0.01644 0.10605 -0.03764 0.05667 0.02482 3 1PY 0.00578 0.07177 -0.02728 -0.10689 0.01224 4 1PZ 0.00192 0.01121 -0.00361 0.01928 0.00331 5 2 C 1S 0.05636 0.33987 -0.14658 0.22396 0.23058 6 1PX 0.02784 -0.00076 0.02542 0.14496 -0.14620 7 1PY 0.02135 0.12818 -0.03651 -0.00811 0.01162 8 1PZ 0.00121 -0.01063 0.00837 0.02600 -0.02453 9 3 C 1S 0.15949 0.36005 -0.04337 0.37760 -0.14113 10 1PX 0.05298 -0.10718 0.06751 0.08009 -0.09555 11 1PY 0.01736 0.05703 0.05006 -0.14388 -0.13094 12 1PZ -0.00120 -0.01814 0.01157 0.03333 -0.00317 13 4 C 1S 0.13475 0.37701 0.08377 -0.08716 -0.40042 14 1PX 0.04686 -0.08873 0.12518 0.08310 -0.03697 15 1PY -0.02767 -0.06020 0.06366 -0.18457 -0.07271 16 1PZ 0.00420 -0.00775 0.01760 0.03349 0.00508 17 5 C 1S 0.04277 0.35052 -0.06851 -0.31487 -0.17515 18 1PX 0.02222 0.02269 0.05801 0.03068 -0.18253 19 1PY -0.01752 -0.12442 0.04708 0.02035 -0.03980 20 1PZ 0.00425 0.01577 0.00582 0.00342 -0.02525 21 6 C 1S 0.02331 0.33000 -0.15139 -0.27937 0.21828 22 1PX 0.01519 0.11704 -0.02940 -0.05480 -0.04723 23 1PY -0.00478 -0.05081 0.03495 -0.03729 -0.14180 24 1PZ 0.00272 0.02392 -0.00789 -0.00546 0.00559 25 7 H 1S 0.08059 0.03205 -0.02512 0.19623 -0.03725 26 8 H 1S 0.00508 0.09403 -0.05571 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09269 28 10 C 1S 0.22075 0.08678 -0.01503 0.45337 -0.10461 29 1PX 0.04334 -0.08733 -0.00318 -0.09112 0.03332 30 1PY 0.07358 0.02218 0.02649 0.01804 -0.02465 31 1PZ -0.04488 0.00090 0.02278 -0.00236 0.01043 32 11 C 1S 0.15979 0.14898 0.36706 -0.17341 -0.25619 33 1PX 0.05356 -0.05719 0.13880 0.00998 0.20524 34 1PY -0.07905 -0.04148 -0.08324 -0.02404 -0.00148 35 1PZ 0.00716 0.00313 0.06323 0.00165 0.04561 36 12 H 1S 0.01292 0.10546 -0.00934 -0.13636 -0.09342 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08988 38 14 H 1S 0.04352 0.05951 0.13819 -0.08632 -0.11713 39 15 S 1S 0.57490 -0.13887 -0.09917 0.05086 0.06383 40 1PX -0.13589 -0.02081 -0.06345 -0.10844 0.00649 41 1PY 0.07362 -0.00672 0.12817 -0.07529 0.11863 42 1PZ -0.20563 0.10463 0.20831 0.14432 0.06379 43 1D 0 0.05185 -0.02764 -0.05178 -0.03490 -0.00943 44 1D+1 -0.01469 0.00181 -0.00190 -0.00674 -0.00253 45 1D-1 0.00301 -0.00014 0.01002 0.00015 0.01584 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 47 1D-2 -0.00050 -0.00047 -0.01509 0.01483 -0.01173 48 16 O 1S 0.31774 0.03112 0.63199 -0.07066 0.41978 49 1PX -0.04868 -0.05273 -0.17330 0.04225 0.06532 50 1PY -0.10247 0.02505 0.02512 -0.06977 -0.07061 51 1PZ -0.11083 0.00209 -0.09453 0.03233 -0.02646 52 17 O 1S 0.47689 -0.21008 -0.35815 -0.24807 -0.06453 53 1PX -0.03146 -0.00185 -0.00817 -0.01974 0.00556 54 1PY -0.00251 0.00490 0.03215 -0.01377 0.02037 55 1PZ 0.27575 -0.09664 -0.13307 -0.05797 -0.00458 56 18 H 1S 0.07417 0.03835 0.00242 0.19828 -0.03809 57 19 H 1S 0.06370 0.05324 0.13145 -0.08098 -0.11107 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86109 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15419 0.27747 0.24154 -0.07826 0.20995 2 1PX 0.10785 -0.12868 -0.00813 0.17038 -0.08499 3 1PY -0.17451 0.04815 -0.11576 -0.22934 -0.11948 4 1PZ 0.03352 -0.02524 0.00830 0.04828 0.00194 5 2 C 1S 0.35183 -0.09073 -0.01108 0.33026 -0.15379 6 1PX -0.04394 -0.14605 -0.23188 -0.05521 -0.21927 7 1PY 0.00383 -0.06533 0.01927 -0.17910 -0.00439 8 1PZ -0.00777 -0.01800 -0.04314 0.00646 -0.02356 9 3 C 1S 0.09526 -0.20249 -0.15170 -0.24698 -0.13559 10 1PX -0.15676 0.17953 -0.01735 -0.10853 0.12449 11 1PY -0.02412 -0.10226 0.20909 -0.26037 0.11079 12 1PZ -0.02602 0.03986 -0.03576 0.00273 0.04657 13 4 C 1S 0.03923 -0.16134 0.23348 -0.15109 0.17305 14 1PX 0.12424 0.18611 0.04464 -0.16050 -0.14676 15 1PY -0.01205 0.16713 0.06168 0.30385 0.07636 16 1PZ 0.02024 0.01269 -0.01570 -0.05687 0.00960 17 5 C 1S -0.30934 -0.14322 -0.11100 0.32575 0.10958 18 1PX 0.13408 -0.09446 0.22514 0.03814 0.24274 19 1PY 0.01747 0.04454 -0.01647 0.17716 0.00783 20 1PZ 0.01977 -0.02020 0.03305 -0.01074 0.05331 21 6 C 1S -0.30391 0.20406 -0.19999 -0.18948 -0.19940 22 1PX -0.04540 -0.12796 -0.01357 0.14627 0.07446 23 1PY -0.14222 -0.12145 -0.18581 0.18246 -0.14810 24 1PZ 0.00547 -0.00979 0.01319 0.00671 0.03107 25 7 H 1S -0.10370 0.16860 -0.11287 0.10006 0.15512 26 8 H 1S 0.07442 0.17057 0.15004 -0.04161 0.18230 27 9 H 1S 0.15439 -0.00738 -0.02910 0.25349 -0.07620 28 10 C 1S -0.26760 0.31438 -0.13769 0.06776 0.23353 29 1PX -0.10367 0.08406 0.19901 0.10283 0.03265 30 1PY -0.01935 -0.06452 0.11160 -0.13231 -0.14130 31 1PZ -0.02040 0.02011 -0.01184 0.01815 0.11095 32 11 C 1S 0.26719 0.36153 0.00291 0.05397 -0.19462 33 1PX 0.02472 -0.00766 -0.20671 -0.02025 -0.03688 34 1PY 0.02922 0.09680 -0.06648 0.12566 -0.10095 35 1PZ 0.01278 -0.00909 -0.09353 -0.02362 0.12235 36 12 H 1S -0.13638 -0.03101 -0.07231 0.25043 0.03919 37 13 H 1S -0.14866 0.12895 -0.12965 -0.11669 -0.17519 38 14 H 1S 0.12793 0.19477 -0.03867 0.07560 -0.08695 39 15 S 1S -0.23116 0.01711 0.36659 0.12654 -0.27001 40 1PX 0.10936 -0.07921 -0.05866 0.00422 -0.01583 41 1PY 0.00995 -0.18427 0.05604 -0.02320 -0.07829 42 1PZ -0.17821 0.00190 0.13371 0.03989 0.01469 43 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00676 44 1D+1 0.01159 -0.00264 -0.00681 -0.00200 -0.00784 45 1D-1 -0.01081 -0.02525 0.01418 0.00081 0.00017 46 1D+2 0.00791 0.02107 -0.01239 -0.00872 0.00270 47 1D-2 -0.01016 0.02357 -0.00515 0.00660 0.01473 48 16 O 1S -0.05564 -0.26165 -0.17259 0.02040 0.22705 49 1PX -0.13416 -0.17683 0.12974 0.05769 0.00498 50 1PY 0.18885 0.14539 -0.27958 -0.01292 0.07409 51 1PZ -0.02184 -0.01935 -0.03754 -0.00462 0.16484 52 17 O 1S 0.29074 -0.06042 -0.34082 -0.09739 0.30248 53 1PX 0.02055 -0.02327 -0.01831 0.00439 0.00852 54 1PY 0.00571 -0.03953 0.01444 -0.01009 -0.03459 55 1PZ 0.00462 -0.00239 0.09483 0.03716 -0.17965 56 18 H 1S -0.13193 0.16037 -0.07207 0.05885 0.19165 57 19 H 1S 0.11731 0.17852 0.01154 0.06190 -0.18260 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58771 -0.57237 1 1 C 1S -0.03272 0.00291 -0.07316 -0.14204 0.09291 2 1PX 0.24324 0.02486 -0.12083 0.30261 0.07672 3 1PY 0.12541 0.26026 0.12013 0.07722 -0.06919 4 1PZ 0.02827 -0.02168 0.00195 0.06596 0.08579 5 2 C 1S -0.03039 -0.06276 0.06151 0.15484 -0.05200 6 1PX -0.06116 0.15238 0.19314 -0.13776 -0.11594 7 1PY 0.23944 0.17704 -0.07109 -0.10019 0.23127 8 1PZ -0.03567 0.01033 0.08614 0.03147 0.07375 9 3 C 1S -0.07658 -0.01908 0.00025 -0.19552 0.12541 10 1PX -0.18173 -0.12669 -0.15644 -0.07525 0.06224 11 1PY 0.09915 -0.17463 -0.06714 0.10931 0.01105 12 1PZ -0.04989 0.00056 0.07419 0.06771 0.22032 13 4 C 1S -0.06725 -0.03192 0.10472 0.08072 -0.18437 14 1PX -0.19627 -0.14082 -0.04837 0.17790 0.02008 15 1PY -0.12923 0.14326 0.14367 0.05319 -0.08507 16 1PZ 0.01038 -0.09708 0.15879 0.07130 0.18048 17 5 C 1S -0.01010 -0.07909 -0.10464 -0.12646 0.06161 18 1PX -0.00883 0.17090 0.15537 -0.14152 -0.17816 19 1PY -0.24560 -0.15307 -0.00123 -0.21852 0.17669 20 1PZ 0.03407 0.01507 0.11378 0.02184 0.04554 21 6 C 1S -0.05379 0.01536 0.08159 0.14467 -0.08688 22 1PX 0.27347 0.05007 -0.25906 0.05794 0.13653 23 1PY -0.09289 -0.24799 -0.06164 0.10803 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0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84478 39 15 S 1S 0.00000 0.00000 0.00000 1.83090 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04364 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76782 42 1PZ 0.00000 0.78730 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10893 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10134 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02251 47 1D-2 0.00000 0.03923 48 16 O 1S 0.00000 0.00000 1.86810 49 1PX 0.00000 0.00000 0.00000 1.47868 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52042 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70506 52 17 O 1S 0.00000 1.88525 53 1PX 0.00000 0.00000 1.77378 54 1PY 0.00000 0.00000 0.00000 1.70567 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32690 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80515 57 19 H 1S 0.00000 0.85290 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02897 3 1PY 1.00158 4 1PZ 0.98390 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03695 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10260 14 1PX 0.97857 15 1PY 0.98097 16 1PZ 1.03067 17 5 C 1S 1.10518 18 1PX 0.97017 19 1PY 1.06470 20 1PZ 1.00212 21 6 C 1S 1.10439 22 1PX 1.04547 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80712 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13370 29 1PX 1.11263 30 1PY 1.16924 31 1PZ 1.19143 32 11 C 1S 1.09745 33 1PX 0.82938 34 1PY 0.99125 35 1PZ 1.10136 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 S 1S 1.83090 40 1PX 1.04364 41 1PY 0.76782 42 1PZ 0.78730 43 1D 0 0.08238 44 1D+1 0.10893 45 1D-1 0.10134 46 1D+2 0.02251 47 1D-2 0.03923 48 16 O 1S 1.86810 49 1PX 1.47868 50 1PY 1.52042 51 1PZ 1.70506 52 17 O 1S 1.88525 53 1PX 1.77378 54 1PY 1.70567 55 1PZ 1.32690 56 18 H 1S 0.80515 57 19 H 1S 0.85290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092808 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.807122 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606993 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019434 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852358 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.850821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784050 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572247 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805150 19 H 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852904 Mulliken charges: 1 1 C -0.119040 2 C -0.201257 3 C 0.103072 4 C -0.092808 5 C -0.142175 6 C -0.158009 7 H 0.192878 8 H 0.145597 9 H 0.152072 10 C -0.606993 11 C -0.019434 12 H 0.147642 13 H 0.149179 14 H 0.155222 15 S 1.215950 16 O -0.572247 17 O -0.691596 18 H 0.194850 19 H 0.147096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026558 2 C -0.049185 3 C 0.103072 4 C -0.092808 5 C 0.005467 6 C -0.008830 10 C -0.219265 11 C 0.282884 15 S 1.215950 16 O -0.572247 17 O -0.691596 APT charges: 1 1 C -0.133467 2 C -0.242745 3 C 0.192390 4 C -0.109773 5 C -0.124469 6 C -0.241823 7 H 0.217857 8 H 0.180702 9 H 0.178507 10 C -0.813824 11 C 0.083912 12 H 0.170486 13 H 0.188371 14 H 0.131718 15 S 1.564407 16 O -0.781180 17 O -0.775190 18 H 0.200787 19 H 0.113347 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047235 2 C -0.064238 3 C 0.192390 4 C -0.109773 5 C 0.046017 6 C -0.053452 10 C -0.395180 11 C 0.328976 15 S 1.564407 16 O -0.781180 17 O -0.775190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4418 Y= -0.9225 Z= 2.6672 Tot= 3.1692 N-N= 3.431232240636D+02 E-N=-6.145770543059D+02 KE=-3.440787362038D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164603 -0.938728 2 O -1.103574 -1.088995 3 O -1.065849 -0.917335 4 O -1.003182 -0.996253 5 O -0.980799 -0.942786 6 O -0.920403 -0.884430 7 O -0.861087 -0.837745 8 O -0.810164 -0.726949 9 O -0.785168 -0.775390 10 O -0.706040 -0.673644 11 O -0.649442 -0.581822 12 O -0.616405 -0.549637 13 O -0.590191 -0.545241 14 O -0.587714 -0.554876 15 O -0.572373 -0.571998 16 O -0.545483 -0.494881 17 O -0.535339 -0.463298 18 O -0.526530 -0.505379 19 O -0.515140 -0.451757 20 O -0.487798 -0.437015 21 O -0.474607 -0.430504 22 O -0.468024 -0.415036 23 O -0.450900 -0.407683 24 O -0.445697 -0.378266 25 O -0.409664 -0.292066 26 O -0.396672 -0.290066 27 O -0.359015 -0.392920 28 O -0.348018 -0.387009 29 O -0.328886 -0.272229 30 V 0.004050 -0.286040 31 V 0.005495 -0.279936 32 V 0.010273 -0.112230 33 V 0.026764 -0.144396 34 V 0.049461 -0.127074 35 V 0.090081 -0.244024 36 V 0.111630 -0.130437 37 V 0.123297 -0.211534 38 V 0.137213 -0.203374 39 V 0.161646 -0.226224 40 V 0.170559 -0.208453 41 V 0.174439 -0.172411 42 V 0.178269 -0.223231 43 V 0.180085 -0.226079 44 V 0.185536 -0.201769 45 V 0.192962 -0.249418 46 V 0.200421 -0.249358 47 V 0.202214 -0.237087 48 V 0.206768 -0.196535 49 V 0.209263 -0.238108 50 V 0.210870 -0.180493 51 V 0.216954 -0.144564 52 V 0.220325 -0.229988 53 V 0.222543 -0.228574 54 V 0.226304 -0.190819 55 V 0.228756 -0.122968 56 V 0.233996 -0.106275 57 V 0.266770 -0.032233 Total kinetic energy from orbitals=-3.440787362038D+01 Exact polarizability: 119.842 0.594 102.531 1.173 -0.671 50.091 Approx polarizability: 87.924 -0.842 93.853 2.994 -0.600 44.291 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 --- -1.0631 -0.6061 -0.1100 0.1980 0.8996 1.4146 Low frequencies --- 27.8901 97.2056 141.2815 Diagonal vibrational polarizability: 184.5485298 49.0329985 59.0732789 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 -- 27.8899 97.2056 141.2815 Red. masses -- 4.1156 5.3652 2.9709 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6955 9.0845 11.4021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.13 -0.01 0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 0.01 0.02 -0.04 0.01 0.22 -0.04 0.02 0.12 3 6 -0.03 -0.01 -0.09 0.01 -0.03 0.05 -0.03 0.01 0.03 4 6 -0.02 -0.01 -0.09 0.05 -0.04 -0.08 -0.03 0.01 0.02 5 6 -0.04 0.01 0.03 0.09 -0.03 -0.24 -0.02 -0.01 -0.09 6 6 -0.06 0.03 0.14 0.06 0.00 -0.14 -0.02 -0.01 -0.09 7 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 -0.03 0.06 -0.25 8 1 -0.09 0.04 0.22 -0.05 0.05 0.28 -0.05 0.01 0.15 9 1 -0.06 0.01 0.02 -0.09 0.02 0.41 -0.05 0.03 0.21 10 6 -0.02 -0.06 -0.21 0.01 -0.07 -0.06 -0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 0.06 -0.05 0.01 -0.08 0.05 0.22 12 1 -0.03 0.01 0.03 0.14 -0.05 -0.42 -0.01 -0.02 -0.18 13 1 -0.07 0.04 0.22 0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.01 0.11 -0.37 0.00 -0.03 -0.04 -0.10 -0.19 0.50 15 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 0.01 0.02 -0.03 16 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 0.02 0.01 -0.06 17 8 0.25 0.06 0.08 -0.14 0.29 -0.03 0.18 -0.11 -0.03 18 1 -0.07 -0.31 -0.25 0.07 -0.17 -0.08 0.04 -0.16 -0.14 19 1 0.09 -0.24 -0.26 0.20 -0.10 0.02 -0.17 0.39 0.34 4 5 6 A A A Frequencies -- 225.5613 254.8935 294.3807 Red. masses -- 3.1039 3.3794 7.3357 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3622 3.3072 19.6189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 2 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 3 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 4 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 5 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 6 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 7 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 8 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 9 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 -0.02 0.13 0.16 0.04 0.08 -0.09 11 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 12 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 13 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 14 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 15 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 16 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 17 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 18 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 19 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 7 8 9 A A A Frequencies -- 338.9726 393.0174 410.0609 Red. masses -- 5.8821 9.0032 2.4856 Frc consts -- 0.3982 0.8194 0.2463 IR Inten -- 20.3379 26.2988 12.0950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 -0.05 -0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 -0.22 0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 4 6 0.01 -0.21 0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 5 6 0.11 -0.02 0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 0.02 0.14 -0.01 0.20 0.05 0.11 -0.03 0.00 0.03 7 1 0.26 -0.04 0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 8 1 -0.16 0.24 -0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 -0.06 -0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 -0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 12 1 0.28 -0.01 0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 13 1 0.08 0.26 -0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 14 1 -0.20 -0.02 -0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 15 16 0.07 0.19 -0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 16 8 -0.09 0.02 0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 17 8 0.02 -0.16 -0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 18 1 0.18 0.19 0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 19 1 -0.04 -0.26 -0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 10 11 12 A A A Frequencies -- 437.0419 454.8448 568.7216 Red. masses -- 6.2588 2.6991 6.2531 Frc consts -- 0.7044 0.3290 1.1916 IR Inten -- 21.7518 1.4244 1.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.08 0.02 0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 0.03 0.06 -0.01 -0.08 -0.03 0.31 -0.07 3 6 0.14 -0.02 0.12 0.06 -0.02 -0.13 0.18 0.00 0.05 4 6 -0.11 -0.05 -0.06 -0.04 0.00 0.12 0.14 0.01 -0.03 5 6 -0.07 0.07 -0.06 -0.01 0.04 0.09 -0.04 -0.29 0.06 6 6 -0.10 0.14 0.07 0.05 0.02 -0.19 -0.25 -0.03 -0.08 7 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 0.06 -0.21 0.12 8 1 0.17 0.06 -0.25 -0.04 0.08 0.57 -0.09 -0.17 0.13 9 1 -0.02 0.09 0.02 0.04 -0.02 -0.19 -0.05 0.28 -0.11 10 6 0.16 -0.11 0.05 0.03 -0.03 0.00 0.10 -0.21 0.10 11 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 0.08 0.16 -0.02 12 1 0.05 0.07 -0.12 0.00 0.06 0.23 -0.06 -0.26 0.17 13 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 -0.14 0.14 -0.14 14 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 0.02 0.15 -0.03 15 16 0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.03 16 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 0.01 0.06 0.06 17 8 -0.09 0.07 0.04 -0.01 0.01 0.02 0.03 0.00 -0.03 18 1 0.19 -0.27 0.01 -0.06 0.13 0.04 0.16 -0.22 0.09 19 1 -0.28 0.24 0.08 -0.14 -0.09 -0.07 0.14 0.18 0.01 13 14 15 A A A Frequencies -- 613.8969 639.2173 663.1867 Red. masses -- 6.2132 3.4219 5.8202 Frc consts -- 1.3796 0.8238 1.5082 IR Inten -- 36.0537 26.2708 68.1800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 0.01 0.02 0.01 0.08 -0.02 0.00 -0.06 2 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 0.02 0.10 0.06 3 6 -0.14 0.03 0.09 -0.03 0.03 0.19 0.08 0.00 -0.19 4 6 0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 0.04 0.19 5 6 0.18 -0.07 0.07 -0.05 0.05 0.07 0.02 -0.07 -0.05 6 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 -0.05 -0.02 0.05 7 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.20 8 1 -0.28 0.02 -0.01 0.00 0.01 0.22 0.05 -0.09 -0.12 9 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 -0.01 0.12 0.34 10 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 0.01 -0.03 -0.02 11 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 0.08 -0.08 0.03 12 1 0.07 -0.08 0.04 -0.10 0.07 0.39 0.05 -0.09 -0.32 13 1 0.30 0.09 -0.10 -0.02 -0.06 -0.20 -0.04 0.04 0.13 14 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 15 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 16 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 17 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.05 18 1 -0.05 0.07 -0.02 0.11 -0.34 0.00 -0.13 0.21 0.04 19 1 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 16 17 18 A A A Frequencies -- 746.9720 792.7601 828.0703 Red. masses -- 4.9281 1.2673 4.5996 Frc consts -- 1.6201 0.4693 1.8583 IR Inten -- 22.7492 47.8637 13.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 2 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 3 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 4 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 5 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.11 0.02 6 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.10 0.08 7 1 0.22 0.32 -0.16 -0.01 -0.15 0.17 -0.02 0.04 -0.07 8 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 9 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 10 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 11 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 12 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 13 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 14 1 -0.11 -0.15 0.08 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 15 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 16 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 20 21 A A A Frequencies -- 854.8381 873.4615 897.4983 Red. masses -- 1.9701 2.7135 1.4065 Frc consts -- 0.8482 1.2197 0.6675 IR Inten -- 41.2276 16.6519 10.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 0.02 -0.01 -0.06 2 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 -0.01 0.01 0.05 4 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 5 6 0.02 -0.10 0.05 -0.06 0.15 0.02 -0.02 0.01 0.09 6 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 0.03 7 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 8 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 -0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 -0.07 0.25 -0.06 0.06 0.51 10 6 -0.10 0.10 0.15 0.22 0.03 0.11 -0.02 -0.02 -0.05 11 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.06 12 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 0.09 -0.05 -0.53 13 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 14 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 15 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 16 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 17 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 0.12 0.18 -0.02 19 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 22 23 24 A A A Frequencies -- 943.8382 971.1538 984.4213 Red. masses -- 1.6090 1.7347 1.7162 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2900 8.7408 0.4709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.02 0.00 -0.10 0.02 -0.01 -0.13 2 6 0.02 -0.01 -0.10 -0.01 0.01 0.09 -0.01 0.01 0.07 3 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 -0.01 -0.08 0.02 -0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 -0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 0.01 0.09 0.00 0.00 0.00 -0.02 0.01 0.15 7 1 -0.15 -0.04 0.05 0.01 0.01 0.00 0.06 0.00 0.00 8 1 0.04 -0.01 -0.19 -0.08 0.05 0.47 -0.09 0.04 0.52 9 1 -0.08 0.04 0.47 0.06 -0.04 -0.41 0.04 -0.02 -0.25 10 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.03 0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 12 1 -0.03 0.01 0.29 0.08 -0.05 -0.43 -0.08 0.05 0.43 13 1 0.09 -0.03 -0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 14 1 0.12 0.29 -0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.17 0.10 -0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 19 1 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 25 26 27 A A A Frequencies -- 1058.0156 1070.2682 1092.8752 Red. masses -- 2.3409 5.3147 1.7063 Frc consts -- 1.5439 3.5868 1.2007 IR Inten -- 95.0293 124.7515 39.9172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 2 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 4 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 5 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 6 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 7 1 0.58 -0.05 0.08 -0.17 -0.09 0.13 -0.59 -0.01 -0.02 8 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 9 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 10 6 0.00 -0.01 -0.06 0.06 0.00 -0.03 -0.01 0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 12 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 13 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 14 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 15 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 17 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 18 1 -0.66 0.12 0.05 -0.14 0.10 0.02 0.71 -0.06 -0.04 19 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.6770 1151.5028 1155.3614 Red. masses -- 5.7662 1.2213 1.3544 Frc consts -- 4.2212 0.9541 1.0652 IR Inten -- 37.0776 4.8667 4.0454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 2 6 -0.02 -0.11 0.01 0.00 0.04 0.00 0.05 -0.05 0.01 3 6 -0.05 0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 -0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 7 1 0.03 -0.10 0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 0.05 -0.02 0.18 -0.30 0.06 0.17 -0.40 0.06 9 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 10 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 11 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 13 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 14 1 0.61 -0.10 0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.05 -0.05 0.01 0.04 0.06 0.00 0.09 0.00 0.00 19 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 31 32 33 A A A Frequencies -- 1162.5109 1204.4477 1235.0181 Red. masses -- 1.3673 1.1580 1.1520 Frc consts -- 1.0887 0.9898 1.0353 IR Inten -- 22.2670 39.4389 43.9559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 2 6 0.02 -0.06 0.01 0.01 -0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 -0.01 -0.01 4 6 -0.02 0.05 -0.03 -0.02 -0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.05 -0.01 0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 0.27 -0.16 0.39 8 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 -0.14 0.21 -0.04 9 1 0.27 -0.03 0.05 -0.27 -0.04 -0.02 0.35 0.05 0.05 10 6 0.03 -0.02 0.00 0.07 0.07 -0.04 -0.04 0.04 -0.02 11 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 0.28 0.01 0.04 13 1 0.24 0.48 -0.01 0.07 0.15 0.00 -0.19 -0.39 0.00 14 1 0.29 -0.07 0.13 0.03 -0.01 0.02 -0.01 -0.05 0.07 15 16 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 0.24 -0.42 -0.12 19 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 0.04 -0.08 -0.03 34 35 36 A A A Frequencies -- 1242.6813 1245.3010 1275.7672 Red. masses -- 1.1659 1.2197 1.4371 Frc consts -- 1.0608 1.1144 1.3781 IR Inten -- 19.1677 4.1072 45.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.01 -0.01 0.05 -0.04 0.01 2 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 -0.01 0.03 0.00 3 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 0.05 0.01 0.01 4 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 -0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 -0.03 -0.01 6 6 0.01 0.03 0.00 -0.01 -0.04 0.00 0.05 -0.01 0.01 7 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 0.35 -0.03 0.12 8 1 0.24 -0.32 0.07 -0.22 0.28 -0.06 -0.02 0.06 -0.01 9 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.10 0.02 -0.02 11 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 0.01 0.00 12 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 0.20 -0.01 0.04 13 1 0.04 0.08 0.00 -0.03 -0.06 0.00 0.22 0.35 0.00 14 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 0.41 -0.01 0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.03 0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 0.24 -0.11 -0.05 19 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 0.48 -0.03 0.10 37 38 39 A A A Frequencies -- 1282.1022 1304.2932 1347.7087 Red. masses -- 2.0740 1.3125 4.2117 Frc consts -- 2.0086 1.3155 4.5072 IR Inten -- 32.8692 16.5165 1.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 2 6 0.01 0.06 0.00 -0.05 0.00 -0.01 0.14 -0.11 0.03 3 6 0.06 -0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 4 6 -0.05 -0.16 0.01 0.04 -0.01 0.01 0.21 0.05 0.03 5 6 -0.03 0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 7 1 -0.09 -0.01 0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 8 1 -0.06 0.10 -0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 9 1 0.60 0.10 0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 10 6 -0.09 0.07 -0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 11 6 0.14 0.07 0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 12 1 -0.65 -0.02 -0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 13 1 0.08 0.15 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 14 1 -0.09 0.04 -0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 -0.10 -0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 19 1 -0.06 -0.01 -0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 40 41 42 A A A Frequencies -- 1477.8954 1535.4455 1644.9819 Red. masses -- 4.6869 4.9080 10.4055 Frc consts -- 6.0315 6.8175 16.5896 IR Inten -- 18.4315 35.5950 0.9264 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.04 0.00 0.23 -0.02 0.08 0.20 -0.01 2 6 0.00 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 5 6 -0.06 0.18 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 6 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 7 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 8 1 -0.22 0.47 -0.08 0.21 -0.14 0.05 0.07 0.06 0.01 9 1 -0.05 0.14 -0.02 0.49 -0.01 0.08 0.03 -0.04 0.01 10 6 0.08 0.00 0.01 -0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 13 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.03 0.14 -0.01 14 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 19 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 43 44 45 A A A Frequencies -- 1647.5563 2647.9508 2663.5051 Red. masses -- 10.6775 1.0840 1.0861 Frc consts -- 17.0766 4.4781 4.5397 IR Inten -- 16.7101 51.1922 102.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 8 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.14 0.02 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.02 -0.03 0.00 0.00 -0.01 0.06 -0.16 0.71 19 1 0.10 0.01 0.02 -0.17 -0.34 0.73 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 2711.6638 2732.0875 2747.7683 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6094 4.7578 IR Inten -- 65.6313 102.8644 26.0541 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 7 1 0.00 0.03 0.02 -0.03 0.64 0.33 0.00 0.04 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 -0.11 0.01 -0.02 0.36 -0.04 10 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.01 0.00 0.01 0.00 -0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 0.09 14 1 -0.15 0.62 0.51 0.01 -0.03 -0.02 0.00 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.03 -0.05 0.11 -0.67 0.00 0.00 -0.03 19 1 0.12 0.20 -0.52 -0.01 -0.01 0.02 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 2752.4957 2757.7639 2767.2975 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.1933 206.0922 130.6012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 7 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 8 1 0.50 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 9 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 13 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 14 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.881102448.943632931.64167 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14881 0.73695 0.61561 Zero-point vibrational energy 355782.1 (Joules/Mol) 85.03397 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.86 203.27 324.53 366.73 (Kelvin) 423.55 487.71 565.46 589.99 628.81 654.42 818.26 883.26 919.69 954.18 1074.72 1140.60 1191.41 1229.92 1256.71 1291.30 1357.97 1397.27 1416.36 1522.25 1539.88 1572.40 1603.77 1656.75 1662.31 1672.59 1732.93 1776.91 1787.94 1791.71 1835.54 1844.66 1876.58 1939.05 2126.36 2209.16 2366.76 2370.46 3809.81 3832.19 3901.47 3930.86 3953.42 3960.22 3967.80 3981.52 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.510 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.696 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137654D-45 -45.861212 -105.599344 Total V=0 0.294474D+17 16.469047 37.921383 Vib (Bot) 0.182925D-59 -59.737727 -137.551199 Vib (Bot) 1 0.742450D+01 0.870667 2.004785 Vib (Bot) 2 0.211240D+01 0.324776 0.747824 Vib (Bot) 3 0.143873D+01 0.157978 0.363757 Vib (Bot) 4 0.874874D+00 -0.058055 -0.133676 Vib (Bot) 5 0.763910D+00 -0.116958 -0.269306 Vib (Bot) 6 0.648052D+00 -0.188390 -0.433785 Vib (Bot) 7 0.548143D+00 -0.261106 -0.601219 Vib (Bot) 8 0.455813D+00 -0.341213 -0.785672 Vib (Bot) 9 0.431434D+00 -0.365086 -0.840641 Vib (Bot) 10 0.396478D+00 -0.401781 -0.925135 Vib (Bot) 11 0.375537D+00 -0.425347 -0.979397 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239750D+00 -0.620241 -1.428159 Vib (V=0) 0.391321D+03 2.592533 5.969528 Vib (V=0) 1 0.794132D+01 0.899893 2.072079 Vib (V=0) 2 0.267077D+01 0.426636 0.982366 Vib (V=0) 3 0.202313D+01 0.306024 0.704647 Vib (V=0) 4 0.150767D+01 0.178307 0.410567 Vib (V=0) 5 0.141299D+01 0.150140 0.345711 Vib (V=0) 6 0.131852D+01 0.120086 0.276508 Vib (V=0) 7 0.124193D+01 0.094097 0.216667 Vib (V=0) 8 0.117658D+01 0.070623 0.162615 Vib (V=0) 9 0.116041D+01 0.064610 0.148769 Vib (V=0) 10 0.113812D+01 0.056187 0.129376 Vib (V=0) 11 0.112532D+01 0.051277 0.118070 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879023D+06 5.944000 13.686566 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047410 -0.000054055 -0.000001768 2 6 -0.000073307 -0.000004481 -0.000003880 3 6 0.000026540 0.000046148 0.000002795 4 6 0.000046469 -0.000032750 0.000011131 5 6 -0.000071282 -0.000021400 -0.000005093 6 6 0.000034831 0.000061274 0.000005824 7 1 -0.000004176 0.000011017 0.000008154 8 1 -0.000006273 0.000008173 -0.000000296 9 1 0.000010351 0.000002450 0.000004024 10 6 -0.000023744 -0.000019794 -0.000017593 11 6 -0.000035852 0.000007506 -0.000032169 12 1 0.000008696 0.000003033 -0.000001289 13 1 -0.000004639 -0.000007567 -0.000000199 14 1 -0.000009932 0.000002090 0.000010412 15 16 -0.000000505 0.000004684 0.000004556 16 8 0.000029283 -0.000011271 0.000005591 17 8 0.000002572 0.000000294 -0.000000888 18 1 0.000012155 0.000003504 0.000002754 19 1 0.000011403 0.000001145 0.000007933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073307 RMS 0.000024146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041661 RMS 0.000010199 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01763 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09385 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16694 0.19258 0.20707 0.24241 0.24997 Eigenvalues --- 0.25241 0.25461 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37867 0.40882 Eigenvalues --- 0.48202 0.49689 0.52487 0.53149 0.53972 Eigenvalues --- 0.68853 Angle between quadratic step and forces= 64.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030524 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 -0.00004 0.00000 -0.00023 -0.00023 2.63290 R2 2.64543 0.00003 0.00000 0.00022 0.00022 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66225 0.00003 0.00000 0.00023 0.00023 2.66248 R5 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05760 R6 2.65479 -0.00003 0.00000 -0.00021 -0.00021 2.65458 R7 2.81655 -0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65747 0.00003 0.00000 0.00022 0.00022 2.65769 R9 2.84456 -0.00001 0.00000 -0.00005 -0.00005 2.84451 R10 2.63356 -0.00004 0.00000 -0.00023 -0.00023 2.63332 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R13 2.09415 -0.00001 0.00000 -0.00006 -0.00006 2.09409 R14 3.44483 0.00001 0.00000 0.00007 0.00007 3.44490 R15 2.09678 0.00000 0.00000 0.00002 0.00002 2.09679 R16 2.09957 0.00001 0.00000 0.00005 0.00005 2.09963 R17 2.69679 0.00003 0.00000 0.00012 0.00012 2.69690 R18 2.10129 -0.00001 0.00000 -0.00006 -0.00006 2.10124 R19 3.18851 0.00000 0.00000 -0.00003 -0.00003 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09550 0.00001 0.00000 0.00018 0.00018 2.09569 A3 2.09497 -0.00001 0.00000 -0.00019 -0.00019 2.09479 A4 2.10869 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08657 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08792 -0.00001 0.00000 -0.00018 -0.00018 2.08774 A7 2.08042 0.00000 0.00000 0.00003 0.00003 2.08045 A8 2.05718 -0.00001 0.00000 -0.00011 -0.00011 2.05707 A9 2.14540 0.00000 0.00000 0.00008 0.00008 2.14548 A10 2.08629 -0.00001 0.00000 -0.00003 -0.00003 2.08626 A11 2.15997 0.00001 0.00000 0.00009 0.00009 2.16006 A12 2.03656 0.00000 0.00000 -0.00006 -0.00006 2.03651 A13 2.10881 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08869 -0.00001 0.00000 -0.00017 -0.00017 2.08852 A15 2.08568 0.00001 0.00000 0.00016 0.00016 2.08584 A16 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09715 0.00001 0.00000 0.00017 0.00017 2.09731 A19 1.93648 0.00000 0.00000 -0.00003 -0.00003 1.93645 A20 1.98423 0.00000 0.00000 0.00002 0.00002 1.98425 A21 1.91338 0.00001 0.00000 0.00011 0.00011 1.91348 A22 1.89554 0.00001 0.00000 0.00005 0.00005 1.89559 A23 1.85347 0.00000 0.00000 0.00005 0.00005 1.85352 A24 1.87522 -0.00001 0.00000 -0.00019 -0.00019 1.87503 A25 1.95199 -0.00001 0.00000 -0.00015 -0.00015 1.95183 A26 2.00164 -0.00001 0.00000 -0.00007 -0.00007 2.00157 A27 1.92850 0.00002 0.00000 0.00025 0.00025 1.92875 A28 1.78357 0.00001 0.00000 0.00000 0.00000 1.78357 A29 1.90893 0.00000 0.00000 0.00004 0.00004 1.90897 A30 1.88242 -0.00001 0.00000 -0.00009 -0.00009 1.88234 A31 1.69652 0.00000 0.00000 0.00007 0.00007 1.69659 A32 1.87766 0.00000 0.00000 0.00001 0.00001 1.87767 A33 1.91637 0.00000 0.00000 0.00002 0.00002 1.91639 A34 2.05605 -0.00001 0.00000 -0.00002 -0.00002 2.05603 D1 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D2 -3.13872 0.00000 0.00000 -0.00006 -0.00006 -3.13877 D3 3.13927 0.00000 0.00000 -0.00003 -0.00003 3.13924 D4 0.00076 0.00000 0.00000 -0.00006 -0.00006 0.00070 D5 0.00192 0.00000 0.00000 -0.00006 -0.00006 0.00185 D6 3.14083 0.00000 0.00000 -0.00005 -0.00005 3.14078 D7 -3.13756 0.00000 0.00000 -0.00006 -0.00006 -3.13762 D8 0.00136 0.00000 0.00000 -0.00005 -0.00005 0.00131 D9 -0.00004 0.00000 0.00000 0.00018 0.00018 0.00014 D10 3.12167 0.00000 0.00000 0.00029 0.00029 3.12195 D11 3.13847 0.00000 0.00000 0.00021 0.00021 3.13867 D12 -0.02301 0.00000 0.00000 0.00032 0.00032 -0.02270 D13 -0.00140 0.00000 0.00000 -0.00024 -0.00024 -0.00164 D14 -3.11301 0.00000 0.00000 -0.00039 -0.00039 -3.11340 D15 -3.12205 0.00000 0.00000 -0.00035 -0.00035 -3.12240 D16 0.04952 0.00000 0.00000 -0.00050 -0.00050 0.04902 D17 0.61454 0.00000 0.00000 0.00043 0.00043 0.61497 D18 2.75705 0.00000 0.00000 0.00049 0.00049 2.75754 D19 -1.42713 -0.00001 0.00000 0.00033 0.00033 -1.42680 D20 -2.54774 0.00000 0.00000 0.00055 0.00055 -2.54719 D21 -0.40522 0.00001 0.00000 0.00060 0.00060 -0.40462 D22 1.69378 0.00000 0.00000 0.00044 0.00044 1.69423 D23 0.00315 0.00000 0.00000 0.00015 0.00015 0.00330 D24 -3.13621 0.00000 0.00000 0.00015 0.00015 -3.13606 D25 3.11684 0.00000 0.00000 0.00029 0.00029 3.11714 D26 -0.02252 0.00000 0.00000 0.00029 0.00029 -0.02222 D27 -2.25539 0.00000 0.00000 0.00032 0.00032 -2.25507 D28 -0.23500 0.00000 0.00000 0.00017 0.00017 -0.23483 D29 1.89682 0.00000 0.00000 0.00020 0.00020 1.89702 D30 0.91540 0.00000 0.00000 0.00017 0.00017 0.91557 D31 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 D32 -1.21558 0.00000 0.00000 0.00005 0.00005 -1.21553 D33 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00340 D34 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D37 0.79682 0.00000 0.00000 -0.00035 -0.00035 0.79647 D38 -1.18354 0.00000 0.00000 -0.00040 -0.00040 -1.18395 D39 2.96167 0.00000 0.00000 -0.00034 -0.00034 2.96132 D40 0.98131 0.00000 0.00000 -0.00040 -0.00040 0.98091 D41 -1.32358 0.00000 0.00000 -0.00036 -0.00036 -1.32395 D42 2.97924 0.00000 0.00000 -0.00042 -0.00042 2.97883 D43 0.84756 0.00001 0.00000 0.00001 0.00001 0.84757 D44 2.96308 -0.00001 0.00000 -0.00021 -0.00021 2.96287 D45 -1.30908 -0.00001 0.00000 -0.00020 -0.00020 -1.30928 D46 -1.06461 0.00000 0.00000 0.00007 0.00007 -1.06454 D47 0.88423 0.00000 0.00000 0.00012 0.00012 0.88435 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-4.634982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.112 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9032 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0635 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8191 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5518 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6289 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1994 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8679 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9222 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5354 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7572 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6865 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8262 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6731 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5006 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7164 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1258 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1576 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9522 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6881 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6284 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6065 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.196 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.4423 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8405 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6856 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.495 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1908 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3735 -DE/DX = 0.0 ! ! A30 A(16,11,19) 107.8548 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2032 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5821 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7998 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8029 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8666 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0434 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1099 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9565 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7688 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0778 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0023 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8583 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8208 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0804 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3626 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8804 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8374 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2103 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9675 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7684 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9746 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.2174 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0466 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1805 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6916 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.582 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.29 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2245 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4647 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 108.6797 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4483 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2081 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -69.6475 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1952 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9583 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6771 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1694 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6543 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -67.812 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.6911 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 56.2248 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -75.8356 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 170.698 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5614 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.7722 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) -75.0048 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9978 -DE/DX = 0.0 ! ! 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:38:50 2017.