Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8608. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------------------------------- Site A Endo unfrozen TS PM6 to TS ex 3 jjr115 --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57965 -0.53552 1.68129 C 0.24767 0.7006 1.18556 C -0.86372 -1.58745 0.05808 C 0.01582 -1.71652 1.09305 H -1.15527 -2.44596 -0.54885 H 0.7186 1.60252 1.58942 C -1.58712 -0.32061 -0.1948 C -1.01111 0.89982 0.43124 S 1.40783 0.38272 -0.75378 O 0.68568 -0.75906 -1.26597 C -2.7037 -0.3117 -0.93866 C -1.58296 2.11082 0.35431 H -3.28115 0.57883 -1.14165 H -3.1167 -1.19739 -1.40024 H -2.51039 2.30185 -0.16505 H -1.17039 2.9954 0.81549 H 0.39954 -2.68716 1.3984 H 1.35963 -0.65078 2.4362 O 2.77228 0.50187 -0.35198 Add virtual bond connecting atoms S9 and C2 Dist= 4.31D+00. Add virtual bond connecting atoms O10 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3726 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4348 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4809 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.2821 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3643 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4806 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4877 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3417 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.3414 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4448 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4274 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8786 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.1774 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 118.5163 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.3117 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7102 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 93.3548 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 116.2787 calculate D2E/DX2 analytically ! ! A8 A(6,2,9) 102.0971 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 91.0312 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 121.3195 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 121.7011 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 92.1865 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 116.596 calculate D2E/DX2 analytically ! ! A14 A(5,3,10) 98.6087 calculate D2E/DX2 analytically ! ! A15 A(7,3,10) 85.3613 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.1081 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 118.7436 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 121.6627 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 116.1603 calculate D2E/DX2 analytically ! ! A20 A(3,7,11) 120.4632 calculate D2E/DX2 analytically ! ! A21 A(8,7,11) 123.3726 calculate D2E/DX2 analytically ! ! A22 A(2,8,7) 115.6635 calculate D2E/DX2 analytically ! ! A23 A(2,8,12) 120.8637 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 123.4636 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 99.0466 calculate D2E/DX2 analytically ! ! A26 A(2,9,19) 103.5987 calculate D2E/DX2 analytically ! ! A27 A(10,9,19) 130.0569 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 115.8629 calculate D2E/DX2 analytically ! ! A29 A(7,11,13) 123.6653 calculate D2E/DX2 analytically ! ! A30 A(7,11,14) 123.3229 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 113.0115 calculate D2E/DX2 analytically ! ! A32 A(8,12,15) 123.5967 calculate D2E/DX2 analytically ! ! A33 A(8,12,16) 123.5265 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 112.8729 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -176.3628 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 22.9429 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -70.2552 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,6) -3.9796 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,8) -164.6739 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,9) 102.128 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -1.0762 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 171.0652 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -173.6609 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) -1.5195 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -22.8083 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,12) 156.1233 calculate D2E/DX2 analytically ! ! D13 D(6,2,8,7) 175.7523 calculate D2E/DX2 analytically ! ! D14 D(6,2,8,12) -5.316 calculate D2E/DX2 analytically ! ! D15 D(9,2,8,7) 71.7094 calculate D2E/DX2 analytically ! ! D16 D(9,2,8,12) -109.359 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,10) 61.3969 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,19) -73.7538 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,10) -176.6236 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,19) 48.2257 calculate D2E/DX2 analytically ! ! D21 D(8,2,9,10) -59.4477 calculate D2E/DX2 analytically ! ! D22 D(8,2,9,19) 165.4016 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 167.2095 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,17) -4.6938 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,1) -20.1418 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,17) 167.955 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,1) 65.7557 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,17) -106.1476 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,8) 18.802 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,11) -160.4999 calculate D2E/DX2 analytically ! ! D31 D(5,3,7,8) -168.2195 calculate D2E/DX2 analytically ! ! D32 D(5,3,7,11) 12.4786 calculate D2E/DX2 analytically ! ! D33 D(10,3,7,8) -70.9045 calculate D2E/DX2 analytically ! ! D34 D(10,3,7,11) 109.7936 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,9) -53.6457 calculate D2E/DX2 analytically ! ! D36 D(5,3,10,9) -175.7793 calculate D2E/DX2 analytically ! ! D37 D(7,3,10,9) 67.989 calculate D2E/DX2 analytically ! ! D38 D(3,7,8,2) 2.3712 calculate D2E/DX2 analytically ! ! D39 D(3,7,8,12) -176.5295 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,2) -178.3493 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,12) 2.75 calculate D2E/DX2 analytically ! ! D42 D(3,7,11,13) 178.9099 calculate D2E/DX2 analytically ! ! D43 D(3,7,11,14) -1.3024 calculate D2E/DX2 analytically ! ! D44 D(8,7,11,13) -0.3398 calculate D2E/DX2 analytically ! ! D45 D(8,7,11,14) 179.4479 calculate D2E/DX2 analytically ! ! D46 D(2,8,12,15) -178.6347 calculate D2E/DX2 analytically ! ! D47 D(2,8,12,16) 0.5974 calculate D2E/DX2 analytically ! ! D48 D(7,8,12,15) 0.2109 calculate D2E/DX2 analytically ! ! D49 D(7,8,12,16) 179.4431 calculate D2E/DX2 analytically ! ! D50 D(2,9,10,3) -4.731 calculate D2E/DX2 analytically ! ! D51 D(19,9,10,3) 111.6874 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579645 -0.535521 1.681286 2 6 0 0.247665 0.700597 1.185559 3 6 0 -0.863721 -1.587449 0.058080 4 6 0 0.015818 -1.716524 1.093049 5 1 0 -1.155268 -2.445959 -0.548854 6 1 0 0.718603 1.602517 1.589415 7 6 0 -1.587119 -0.320609 -0.194796 8 6 0 -1.011109 0.899823 0.431235 9 16 0 1.407829 0.382722 -0.753780 10 8 0 0.685683 -0.759058 -1.265972 11 6 0 -2.703695 -0.311697 -0.938662 12 6 0 -1.582956 2.110816 0.354310 13 1 0 -3.281152 0.578827 -1.141646 14 1 0 -3.116700 -1.197389 -1.400240 15 1 0 -2.510389 2.301847 -0.165049 16 1 0 -1.170389 2.995402 0.815489 17 1 0 0.399538 -2.687159 1.398404 18 1 0 1.359631 -0.650777 2.436200 19 8 0 2.772280 0.501873 -0.351980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372568 0.000000 3 C 2.413432 2.782363 0.000000 4 C 1.434814 2.429976 1.364335 0.000000 5 H 3.410751 3.857100 1.091058 2.144613 0.000000 6 H 2.144518 1.094688 3.876160 3.428749 4.947095 7 C 2.874150 2.512901 1.480586 2.485263 2.197491 8 C 2.480592 1.480948 2.519423 2.887533 3.489357 9 S 2.731045 2.282118 3.114583 3.123348 3.822682 10 O 2.957624 2.886600 2.200000 2.632573 2.597883 11 C 4.206489 3.774597 2.450825 3.673845 2.665455 12 C 3.666171 2.455782 3.779182 4.213116 4.665064 13 H 4.910852 4.228860 3.460645 4.597011 3.744344 14 H 4.857658 4.648404 2.711966 4.037160 2.476086 15 H 4.583440 3.463381 4.229412 4.910381 4.952305 16 H 4.034804 2.722859 4.655130 4.866865 5.609819 17 H 2.177615 3.397832 2.145147 1.087481 2.503480 18 H 1.091585 2.150996 3.387640 2.178464 4.296271 19 O 3.165123 2.962634 4.213540 3.821973 4.914683 6 7 8 9 10 6 H 0.000000 7 C 3.492589 0.000000 8 C 2.197058 1.487668 0.000000 9 S 2.730109 3.126796 2.742793 0.000000 10 O 3.705584 2.550546 2.917448 1.444817 0.000000 11 C 4.665567 1.341700 2.491836 4.173851 3.434406 12 C 2.661020 2.492662 1.341429 3.627529 4.001027 13 H 4.950220 2.138985 2.780304 4.709081 4.188218 14 H 5.611333 2.135757 3.490861 4.835910 3.829919 15 H 3.740801 2.780393 2.137537 4.402508 4.560268 16 H 2.471312 3.491457 2.136463 3.991981 4.676906 17 H 4.305764 3.476442 3.973887 3.882360 3.301265 18 H 2.491043 3.964150 3.470541 3.353568 3.764573 19 O 3.032824 4.439093 3.884047 1.427364 2.603693 11 12 13 14 15 11 C 0.000000 12 C 2.965873 0.000000 13 H 1.080598 2.732900 0.000000 14 H 1.080776 4.046608 1.802459 0.000000 15 H 2.732482 1.079981 2.125233 3.760048 0.000000 16 H 4.045365 1.079532 3.758395 5.126117 1.799465 17 H 4.553543 5.295373 5.537689 4.734528 5.983497 18 H 5.292947 4.540868 5.987468 5.920692 5.519197 19 O 5.567081 4.696342 6.105205 6.218233 5.584035 16 17 18 19 16 H 0.000000 17 H 5.924184 0.000000 18 H 4.724651 2.479042 0.000000 19 O 4.808878 4.343233 3.331385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579645 -0.535521 1.681286 2 6 0 0.247665 0.700597 1.185559 3 6 0 -0.863721 -1.587449 0.058080 4 6 0 0.015818 -1.716524 1.093049 5 1 0 -1.155268 -2.445959 -0.548854 6 1 0 0.718603 1.602517 1.589415 7 6 0 -1.587119 -0.320609 -0.194796 8 6 0 -1.011109 0.899823 0.431235 9 16 0 1.407829 0.382722 -0.753780 10 8 0 0.685683 -0.759058 -1.265972 11 6 0 -2.703695 -0.311697 -0.938662 12 6 0 -1.582956 2.110816 0.354310 13 1 0 -3.281152 0.578827 -1.141646 14 1 0 -3.116700 -1.197389 -1.400240 15 1 0 -2.510389 2.301847 -0.165049 16 1 0 -1.170390 2.995402 0.815489 17 1 0 0.399538 -2.687159 1.398404 18 1 0 1.359631 -0.650777 2.436200 19 8 0 2.772280 0.501873 -0.351980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5287178 0.9355371 0.8547702 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.095370251648 -1.011987788537 3.177170327271 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 0.468018595900 1.323936598908 2.240382060594 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 -1.632195879469 -2.999844056935 0.109755530014 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 0.029891992792 -3.243760191315 2.065563496040 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 H5 Shell 5 S 6 bf 17 - 17 -2.183139604476 -4.622192927525 -1.037183510723 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 H6 Shell 6 S 6 bf 18 - 18 1.357962168473 3.028318535225 3.003559297716 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 C7 Shell 7 SP 6 bf 19 - 22 -2.999220367998 -0.605863621711 -0.368110855566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.910719587599 1.700418796448 0.814916285131 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 S9 Shell 9 SPD 6 bf 27 - 35 2.660410921349 0.723240255580 -1.424437528231 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 O10 Shell 10 SP 6 bf 36 - 39 1.295753098988 -1.434411467008 -2.392340135686 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 C11 Shell 11 SP 6 bf 40 - 43 -5.109243217248 -0.589022720384 -1.773813875131 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 C12 Shell 12 SP 6 bf 44 - 47 -2.991354174059 3.988863742201 0.669549102358 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 H13 Shell 13 S 6 bf 48 - 48 -6.200479070313 1.093823579591 -2.157398044489 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 49 - 49 -5.889709290676 -2.262738163482 -2.646069884096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -4.743948608482 4.349859734373 -0.311897172291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -2.211715800343 5.660489148063 1.541051110597 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 H17 Shell 17 S 6 bf 52 - 52 0.755017998298 -5.077994400163 2.642600819348 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 H18 Shell 18 S 6 bf 53 - 53 2.569330214019 -1.229789827620 4.603751041152 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 O19 Shell 19 SP 6 bf 54 - 57 5.238849597026 0.948403427036 -0.665145568037 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6084805032 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=1902523. 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) = 0.454548876644E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.61D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.12D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.17D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.67D-08 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.93D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.80D-09 Max=3.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17383 -1.10753 -1.07746 -1.02047 -0.99743 Alpha occ. eigenvalues -- -0.90723 -0.84925 -0.77500 -0.73997 -0.72150 Alpha occ. eigenvalues -- -0.63706 -0.61248 -0.60204 -0.57859 -0.54192 Alpha occ. eigenvalues -- -0.54012 -0.53190 -0.52368 -0.51512 -0.49498 Alpha occ. eigenvalues -- -0.47332 -0.45728 -0.43905 -0.43489 -0.42682 Alpha occ. eigenvalues -- -0.40625 -0.38691 -0.34515 -0.31900 Alpha virt. eigenvalues -- -0.03809 -0.00882 0.01889 0.02633 0.04450 Alpha virt. eigenvalues -- 0.08225 0.10270 0.13102 0.13290 0.14674 Alpha virt. eigenvalues -- 0.15902 0.17182 0.18573 0.19201 0.20105 Alpha virt. eigenvalues -- 0.20622 0.20971 0.21119 0.21458 0.21910 Alpha virt. eigenvalues -- 0.21993 0.22288 0.23210 0.28581 0.29492 Alpha virt. eigenvalues -- 0.30069 0.30562 0.33736 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17383 -1.10753 -1.07746 -1.02047 -0.99743 1 1 C 1S 0.12431 -0.27636 -0.17339 0.37831 -0.13405 2 1PX -0.01041 0.07199 0.03462 -0.02865 -0.00752 3 1PY 0.02193 -0.01572 -0.01968 -0.03289 -0.14060 4 1PZ -0.05172 0.07999 0.03561 -0.05204 -0.00106 5 2 C 1S 0.14267 -0.28422 -0.18300 0.14094 -0.35253 6 1PX 0.01372 0.06761 0.02455 0.09206 0.04532 7 1PY -0.04264 0.08305 0.03703 -0.14621 -0.03636 8 1PZ -0.03740 0.02585 -0.00132 0.07579 0.00708 9 3 C 1S 0.07442 -0.29826 -0.14585 0.10801 0.38599 10 1PX 0.02345 -0.02552 0.00531 0.12776 -0.03791 11 1PY 0.03030 -0.08595 -0.03298 -0.05644 0.02056 12 1PZ 0.01671 -0.04970 -0.03890 0.11223 -0.00096 13 4 C 1S 0.08928 -0.27560 -0.14796 0.34672 0.18769 14 1PX 0.00314 0.03499 0.01894 0.02631 -0.08937 15 1PY 0.04374 -0.09599 -0.04921 0.07788 -0.03807 16 1PZ -0.01656 0.04678 0.00946 0.00906 -0.09839 17 5 H 1S 0.01789 -0.09196 -0.04560 0.02119 0.17477 18 6 H 1S 0.04786 -0.08139 -0.06824 0.03552 -0.16532 19 7 C 1S 0.06908 -0.32895 -0.17804 -0.32010 0.30420 20 1PX 0.03242 -0.05540 -0.00517 0.12361 -0.07579 21 1PY 0.00356 -0.00513 -0.00725 -0.10705 -0.17570 22 1PZ 0.01433 -0.03745 -0.02413 0.06749 -0.07971 23 8 C 1S 0.09214 -0.32825 -0.18996 -0.30453 -0.31083 24 1PX 0.03465 -0.02061 -0.00033 0.13960 -0.07356 25 1PY -0.02502 0.06277 0.01821 -0.07978 -0.17170 26 1PZ 0.00195 -0.00023 -0.01261 0.08033 -0.08286 27 9 S 1S 0.61894 0.10937 0.06717 -0.03498 -0.01293 28 1PX 0.10868 0.26294 -0.28919 -0.01117 0.04933 29 1PY -0.17885 0.06850 -0.23027 0.00306 -0.02242 30 1PZ 0.02042 0.02603 -0.18003 0.04074 -0.03542 31 1D 0 -0.04198 -0.01532 -0.00381 0.00678 -0.00776 32 1D+1 0.04748 0.02360 0.00169 -0.00733 0.00749 33 1D-1 0.03173 -0.00233 0.03118 -0.00604 -0.00195 34 1D+2 0.03489 0.04095 -0.05857 -0.00361 0.00555 35 1D-2 0.05429 -0.00273 0.03867 -0.00487 0.00434 36 10 O 1S 0.41238 -0.17846 0.59338 -0.04924 0.03258 37 1PX 0.13529 0.03052 0.09831 -0.01353 -0.01791 38 1PY 0.17390 -0.03202 0.16147 -0.02651 -0.01775 39 1PZ 0.10381 -0.04668 0.05070 0.01588 0.01088 40 11 C 1S 0.01645 -0.14939 -0.09806 -0.34355 0.30551 41 1PX 0.01355 -0.07394 -0.03950 -0.08669 0.08487 42 1PY 0.00079 -0.00222 -0.00257 -0.03300 -0.05341 43 1PZ 0.00775 -0.04971 -0.03134 -0.06381 0.04761 44 12 C 1S 0.02690 -0.14870 -0.10534 -0.32651 -0.31936 45 1PX 0.01329 -0.03552 -0.02089 -0.01787 -0.08088 46 1PY -0.01844 0.08203 0.04992 0.10688 0.07225 47 1PZ 0.00136 -0.00307 -0.00526 0.01646 -0.03273 48 13 H 1S 0.00524 -0.05243 -0.03663 -0.15051 0.08984 49 14 H 1S 0.00460 -0.04907 -0.03277 -0.11738 0.13852 50 15 H 1S 0.00700 -0.05228 -0.03809 -0.14518 -0.09673 51 16 H 1S 0.00983 -0.04822 -0.03672 -0.10965 -0.14259 52 17 H 1S 0.02330 -0.07748 -0.04390 0.12988 0.07384 53 18 H 1S 0.03746 -0.07736 -0.05635 0.14521 -0.05643 54 19 O 1S 0.43123 0.40150 -0.43086 -0.03935 0.06909 55 1PX -0.24093 -0.13943 0.12084 0.01180 -0.00865 56 1PY -0.04982 -0.00904 -0.01527 0.00054 -0.00695 57 1PZ -0.06956 -0.05193 0.01934 0.01501 -0.01575 6 7 8 9 10 O O O O O Eigenvalues -- -0.90723 -0.84925 -0.77500 -0.73997 -0.72150 1 1 C 1S 0.27014 0.30084 0.09289 -0.15456 -0.18178 2 1PX 0.05061 0.05479 -0.03395 -0.03627 -0.11353 3 1PY 0.19425 -0.21352 -0.21571 -0.09050 -0.05800 4 1PZ 0.02581 0.05996 -0.00101 -0.08887 -0.06738 5 2 C 1S 0.27927 -0.22216 -0.26797 0.00411 0.14601 6 1PX 0.11262 0.09395 -0.12743 -0.03101 -0.18074 7 1PY -0.10791 -0.08490 -0.14861 0.08226 0.15680 8 1PZ 0.09235 0.09607 -0.08789 -0.15557 -0.08363 9 3 C 1S -0.30761 -0.20813 -0.26749 -0.07438 -0.11785 10 1PX -0.11294 0.09083 0.03163 0.08513 0.16718 11 1PY 0.09239 -0.09116 0.18738 -0.07437 -0.12715 12 1PZ -0.10524 0.07816 0.07782 0.11749 0.12260 13 4 C 1S -0.29001 0.28717 0.07846 0.16418 0.20750 14 1PX 0.11161 0.15721 0.12253 0.00321 -0.00316 15 1PY 0.10392 0.00929 0.10522 -0.09138 -0.13777 16 1PZ 0.13365 0.16074 0.15767 -0.00859 -0.01534 17 5 H 1S -0.12815 -0.08815 -0.24109 -0.05423 -0.05929 18 6 H 1S 0.11926 -0.09372 -0.24548 0.00089 0.07809 19 7 C 1S 0.13309 -0.15170 0.23289 -0.09338 -0.18072 20 1PX -0.16593 -0.21008 0.09466 -0.04783 -0.06537 21 1PY 0.02260 0.07623 0.26860 0.09334 0.15439 22 1PZ -0.11462 -0.11305 0.12539 -0.01321 -0.00885 23 8 C 1S -0.14232 -0.14558 0.23130 0.05732 0.18765 24 1PX 0.08581 -0.17342 -0.14604 0.08156 0.15045 25 1PY -0.16141 0.19455 -0.24023 0.00030 0.00662 26 1PZ 0.01888 -0.04944 -0.13493 -0.00508 0.10596 27 9 S 1S 0.02233 -0.03945 -0.03261 0.45303 -0.24767 28 1PX -0.03205 0.03874 0.01536 -0.06465 0.00877 29 1PY 0.00831 -0.04131 -0.01948 0.05775 -0.00973 30 1PZ 0.03811 -0.04501 -0.04234 0.02099 -0.00162 31 1D 0 0.00885 -0.00169 -0.00572 0.00767 -0.00380 32 1D+1 -0.00482 0.00653 0.00375 -0.00932 0.00003 33 1D-1 0.00077 0.00352 -0.00040 -0.00188 0.00518 34 1D+2 -0.00446 -0.00654 0.00432 -0.00735 0.00183 35 1D-2 -0.00230 0.00321 0.00281 -0.00598 0.00062 36 10 O 1S -0.03337 0.05196 -0.01179 -0.44989 0.24660 37 1PX 0.01149 0.05077 0.01542 0.12820 -0.04970 38 1PY 0.02261 -0.00349 0.02421 0.21233 -0.11822 39 1PZ -0.00954 -0.02790 -0.01361 0.09193 -0.05857 40 11 C 1S 0.35819 0.28078 -0.18178 0.12569 0.21758 41 1PX 0.02714 -0.07729 0.11414 -0.08425 -0.17125 42 1PY -0.00664 0.04974 0.11149 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0.96743 23 8 C 1S 1.08780 24 1PX 0.93365 25 1PY 0.95048 26 1PZ 0.94431 27 9 S 1S 1.87502 28 1PX 0.79369 29 1PY 0.87241 30 1PZ 0.78326 31 1D 0 0.05704 32 1D+1 0.10588 33 1D-1 0.04760 34 1D+2 0.11120 35 1D-2 0.15936 36 10 O 1S 1.88406 37 1PX 1.57020 38 1PY 1.58797 39 1PZ 1.58913 40 11 C 1S 1.12409 41 1PX 1.03452 42 1PY 1.15079 43 1PZ 1.02433 44 12 C 1S 1.12190 45 1PX 1.11628 46 1PY 1.05665 47 1PZ 1.09360 48 13 H 1S 0.84146 49 14 H 1S 0.84089 50 15 H 1S 0.83712 51 16 H 1S 0.83937 52 17 H 1S 0.83349 53 18 H 1S 0.84883 54 19 O 1S 1.87536 55 1PX 1.45988 56 1PY 1.66987 57 1PZ 1.63000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.039699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.297709 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.973353 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.277144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850917 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828787 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.980903 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.916236 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.805464 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.631358 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.333725 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.388429 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841460 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837124 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839369 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833489 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848831 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.635114 Mulliken charges: 1 1 C -0.039699 2 C -0.297709 3 C 0.026647 4 C -0.277144 5 H 0.149083 6 H 0.171213 7 C 0.019097 8 C 0.083764 9 S 1.194536 10 O -0.631358 11 C -0.333725 12 C -0.388429 13 H 0.158540 14 H 0.159111 15 H 0.162876 16 H 0.160631 17 H 0.166511 18 H 0.151169 19 O -0.635114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111470 2 C -0.126495 3 C 0.175730 4 C -0.110633 7 C 0.019097 8 C 0.083764 9 S 1.194536 10 O -0.631358 11 C -0.016074 12 C -0.064923 19 O -0.635114 APT charges: 1 1 C -0.039699 2 C -0.297709 3 C 0.026647 4 C -0.277144 5 H 0.149083 6 H 0.171213 7 C 0.019097 8 C 0.083764 9 S 1.194536 10 O -0.631358 11 C -0.333725 12 C -0.388429 13 H 0.158540 14 H 0.159111 15 H 0.162876 16 H 0.160631 17 H 0.166511 18 H 0.151169 19 O -0.635114 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.111470 2 C -0.126495 3 C 0.175730 4 C -0.110633 7 C 0.019097 8 C 0.083764 9 S 1.194536 10 O -0.631358 11 C -0.016074 12 C -0.064923 19 O -0.635114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4455 Y= 0.6407 Z= 0.6450 Tot= 2.6090 N-N= 3.466084805032D+02 E-N=-6.214494961625D+02 KE=-3.448595636373D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173831 -0.929171 2 O -1.107529 -1.043538 3 O -1.077457 -0.913828 4 O -1.020473 -1.023965 5 O -0.997435 -1.005671 6 O -0.907232 -0.912094 7 O -0.849251 -0.860014 8 O -0.774997 -0.777546 9 O -0.739974 -0.647960 10 O -0.721503 -0.699150 11 O -0.637058 -0.629420 12 O -0.612479 -0.580409 13 O -0.602037 -0.613418 14 O -0.578587 -0.481560 15 O -0.541917 -0.463901 16 O -0.540115 -0.393338 17 O -0.531897 -0.520592 18 O -0.523680 -0.426898 19 O -0.515119 -0.529308 20 O -0.494977 -0.485353 21 O -0.473321 -0.400038 22 O -0.457277 -0.448575 23 O -0.439052 -0.403315 24 O -0.434890 -0.349744 25 O -0.426816 -0.331654 26 O -0.406246 -0.386497 27 O -0.386909 -0.362749 28 O -0.345153 -0.287408 29 O -0.318995 -0.335863 30 V -0.038086 -0.295603 31 V -0.008816 -0.169999 32 V 0.018890 -0.165451 33 V 0.026331 -0.268868 34 V 0.044502 -0.187949 35 V 0.082246 -0.233687 36 V 0.102696 -0.046174 37 V 0.131020 -0.219529 38 V 0.132902 -0.222861 39 V 0.146745 -0.239498 40 V 0.159018 -0.192464 41 V 0.171821 -0.211592 42 V 0.185726 -0.232421 43 V 0.192012 -0.222708 44 V 0.201054 -0.191331 45 V 0.206219 -0.237101 46 V 0.209713 -0.239378 47 V 0.211193 -0.230435 48 V 0.214583 -0.225258 49 V 0.219105 -0.234552 50 V 0.219933 -0.244827 51 V 0.222883 -0.242448 52 V 0.232102 -0.247013 53 V 0.285811 -0.069785 54 V 0.294916 -0.126501 55 V 0.300688 -0.099834 56 V 0.305620 -0.109430 57 V 0.337363 -0.043872 Total kinetic energy from orbitals=-3.448595636373D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.763 11.846 93.950 31.280 4.099 63.092 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035439 0.000016092 0.000009711 2 6 -0.006953928 0.001909114 0.011564877 3 6 -0.004390331 -0.002313146 0.003763137 4 6 0.000003456 -0.000068435 0.000026510 5 1 -0.000016247 -0.000006187 -0.000008661 6 1 -0.000010803 0.000005805 0.000026861 7 6 0.000018573 -0.000016937 -0.000026876 8 6 -0.000037142 0.000017565 -0.000003570 9 16 0.006993158 -0.001876614 -0.011529353 10 8 0.004377899 0.002323628 -0.003785712 11 6 0.000009260 0.000015572 -0.000007441 12 6 0.000018136 0.000003745 0.000028363 13 1 0.000003065 -0.000007600 -0.000000895 14 1 -0.000009934 -0.000008229 0.000007131 15 1 -0.000000084 0.000001114 -0.000011404 16 1 -0.000002345 -0.000001473 -0.000004548 17 1 0.000003587 0.000017866 -0.000005994 18 1 -0.000005108 0.000000175 0.000003355 19 8 -0.000036651 -0.000012058 -0.000045491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011564877 RMS 0.002806012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012715470 RMS 0.001434820 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00446 0.00162 0.00410 0.00960 0.01111 Eigenvalues --- 0.01566 0.01632 0.01758 0.01818 0.01931 Eigenvalues --- 0.02014 0.02273 0.02404 0.02640 0.03739 Eigenvalues --- 0.04278 0.04403 0.04502 0.05305 0.05681 Eigenvalues --- 0.06215 0.07617 0.08531 0.08586 0.09945 Eigenvalues --- 0.10385 0.10694 0.10704 0.10826 0.12853 Eigenvalues --- 0.14784 0.15143 0.17256 0.25919 0.26058 Eigenvalues --- 0.26781 0.26852 0.26946 0.27621 0.27937 Eigenvalues --- 0.28046 0.33543 0.35417 0.37123 0.39465 Eigenvalues --- 0.45161 0.51032 0.56114 0.62424 0.75483 Eigenvalues --- 0.76359 Eigenvectors required to have negative eigenvalues: R10 R6 D25 D29 D30 1 0.71130 0.34020 0.20417 -0.20383 -0.18748 D2 D11 D26 D12 D5 1 -0.18682 0.17295 0.15415 0.15372 -0.14277 RFO step: Lambda0=7.123308297D-03 Lambda=-3.51867283D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.04509927 RMS(Int)= 0.00689937 Iteration 2 RMS(Cart)= 0.00713464 RMS(Int)= 0.00048207 Iteration 3 RMS(Cart)= 0.00002215 RMS(Int)= 0.00048157 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59378 0.00008 0.00000 0.01298 0.01321 2.60699 R2 2.71141 0.00030 0.00000 -0.01761 -0.01708 2.69433 R3 2.06280 0.00000 0.00000 0.00028 0.00028 2.06307 R4 2.06866 0.00001 0.00000 -0.00207 -0.00207 2.06659 R5 2.79859 0.00010 0.00000 -0.00107 -0.00093 2.79765 R6 4.31258 0.01272 0.00000 -0.00138 -0.00137 4.31121 R7 2.57822 0.00023 0.00000 0.01704 0.01732 2.59554 R8 2.06180 0.00001 0.00000 -0.00083 -0.00083 2.06097 R9 2.79790 0.00015 0.00000 0.00631 0.00610 2.80401 R10 4.15740 0.00682 0.00000 -0.27371 -0.27399 3.88341 R11 2.05504 -0.00002 0.00000 -0.00153 -0.00153 2.05351 R12 2.81129 0.00030 0.00000 0.00039 0.00030 2.81159 R13 2.53544 0.00000 0.00000 -0.00154 -0.00154 2.53390 R14 2.53493 0.00000 0.00000 -0.00061 -0.00061 2.53433 R15 2.73031 -0.00044 0.00000 0.01886 0.01838 2.74869 R16 2.69733 -0.00005 0.00000 0.00326 0.00326 2.70058 R17 2.04203 -0.00001 0.00000 0.00045 0.00045 2.04248 R18 2.04237 0.00001 0.00000 0.00005 0.00005 2.04242 R19 2.04087 0.00001 0.00000 -0.00049 -0.00049 2.04038 R20 2.04002 0.00000 0.00000 -0.00019 -0.00019 2.03983 A1 2.09228 0.00007 0.00000 -0.00264 -0.00358 2.08869 A2 2.11494 -0.00001 0.00000 -0.00567 -0.00526 2.10969 A3 2.06850 -0.00004 0.00000 0.00646 0.00689 2.07539 A4 2.09984 0.00008 0.00000 -0.00351 -0.00329 2.09654 A5 2.10679 -0.00015 0.00000 -0.01104 -0.01206 2.09473 A6 1.62935 -0.00006 0.00000 0.00969 0.00977 1.63912 A7 2.02945 0.00010 0.00000 0.00090 0.00062 2.03006 A8 1.78193 0.00010 0.00000 0.01841 0.01799 1.79992 A9 1.58879 -0.00016 0.00000 0.01314 0.01372 1.60252 A10 2.11742 0.00015 0.00000 0.00306 0.00371 2.12114 A11 2.12408 -0.00034 0.00000 -0.01616 -0.01879 2.10530 A12 1.60896 0.00047 0.00000 0.05904 0.05987 1.66883 A13 2.03498 0.00016 0.00000 0.00666 0.00706 2.04205 A14 1.72105 -0.00076 0.00000 -0.05929 -0.05977 1.66128 A15 1.48984 0.00050 0.00000 0.04846 0.04933 1.53917 A16 2.07883 0.00020 0.00000 -0.00995 -0.01089 2.06794 A17 2.07247 -0.00005 0.00000 0.01058 0.01093 2.08340 A18 2.12341 -0.00012 0.00000 -0.00361 -0.00328 2.12014 A19 2.02738 0.00015 0.00000 -0.00729 -0.00832 2.01906 A20 2.10248 -0.00008 0.00000 0.00139 0.00191 2.10439 A21 2.15326 -0.00008 0.00000 0.00585 0.00636 2.15962 A22 2.01871 0.00011 0.00000 -0.00551 -0.00618 2.01253 A23 2.10947 -0.00008 0.00000 0.00487 0.00520 2.11467 A24 2.15485 -0.00003 0.00000 0.00063 0.00096 2.15581 A25 1.72869 -0.00146 0.00000 -0.02412 -0.02453 1.70416 A26 1.80814 0.00058 0.00000 0.00157 0.00137 1.80951 A27 2.26992 0.00033 0.00000 -0.01652 -0.01709 2.25283 A28 2.02219 0.00052 0.00000 0.03590 0.03536 2.05755 A29 2.15837 0.00000 0.00000 -0.00121 -0.00121 2.15715 A30 2.15239 0.00000 0.00000 0.00085 0.00084 2.15324 A31 1.97242 0.00000 0.00000 0.00038 0.00038 1.97280 A32 2.15717 0.00000 0.00000 0.00046 0.00046 2.15763 A33 2.15594 0.00000 0.00000 -0.00079 -0.00079 2.15516 A34 1.97000 0.00000 0.00000 0.00033 0.00033 1.97033 D1 -3.07811 -0.00005 0.00000 0.02057 0.02040 -3.05772 D2 0.40043 -0.00018 0.00000 0.06768 0.06751 0.46794 D3 -1.22618 0.00005 0.00000 0.04756 0.04700 -1.17918 D4 -0.06946 0.00007 0.00000 0.00461 0.00470 -0.06476 D5 -2.87410 -0.00006 0.00000 0.05172 0.05181 -2.82229 D6 1.78247 0.00018 0.00000 0.03161 0.03130 1.81377 D7 -0.01878 0.00012 0.00000 0.00938 0.00945 -0.00933 D8 2.98565 0.00031 0.00000 -0.01486 -0.01472 2.97093 D9 -3.03095 0.00000 0.00000 0.02581 0.02575 -3.00521 D10 -0.02652 0.00019 0.00000 0.00158 0.00157 -0.02495 D11 -0.39808 0.00018 0.00000 -0.04914 -0.04890 -0.44698 D12 2.72487 0.00008 0.00000 -0.04975 -0.04967 2.67520 D13 3.06746 0.00005 0.00000 -0.00314 -0.00291 3.06455 D14 -0.09278 -0.00005 0.00000 -0.00375 -0.00368 -0.09646 D15 1.25156 0.00001 0.00000 -0.03072 -0.03037 1.22119 D16 -1.90867 -0.00009 0.00000 -0.03133 -0.03114 -1.93982 D17 1.07158 -0.00013 0.00000 0.00636 0.00547 1.07705 D18 -1.28725 -0.00004 0.00000 0.03643 0.03583 -1.25142 D19 -3.08266 -0.00004 0.00000 0.00924 0.00887 -3.07380 D20 0.84170 0.00005 0.00000 0.03931 0.03922 0.88092 D21 -1.03756 0.00003 0.00000 0.01585 0.01573 -1.02183 D22 2.88680 0.00013 0.00000 0.04592 0.04608 2.93289 D23 2.91836 0.00027 0.00000 -0.04110 -0.04083 2.87752 D24 -0.08192 0.00007 0.00000 -0.01726 -0.01726 -0.09918 D25 -0.35154 -0.00003 0.00000 -0.10210 -0.10148 -0.45302 D26 2.93137 -0.00023 0.00000 -0.07826 -0.07791 2.85346 D27 1.14765 0.00085 0.00000 -0.00865 -0.00858 1.13907 D28 -1.85262 0.00065 0.00000 0.01519 0.01499 -1.83763 D29 0.32816 0.00002 0.00000 0.11479 0.11431 0.44247 D30 -2.80125 0.00018 0.00000 0.11820 0.11782 -2.68343 D31 -2.93598 -0.00026 0.00000 0.05637 0.05620 -2.87979 D32 0.21779 -0.00010 0.00000 0.05978 0.05971 0.27750 D33 -1.23752 -0.00087 0.00000 0.01391 0.01397 -1.22354 D34 1.91626 -0.00071 0.00000 0.01731 0.01748 1.93374 D35 -0.93629 0.00017 0.00000 0.03249 0.03155 -0.90475 D36 -3.06793 0.00003 0.00000 0.02571 0.02600 -3.04193 D37 1.18663 -0.00021 0.00000 0.01179 0.01345 1.20009 D38 0.04139 -0.00012 0.00000 -0.03740 -0.03742 0.00397 D39 -3.08102 -0.00001 0.00000 -0.03682 -0.03668 -3.11770 D40 -3.11278 -0.00028 0.00000 -0.04095 -0.04109 3.12931 D41 0.04800 -0.00017 0.00000 -0.04037 -0.04035 0.00765 D42 3.12257 -0.00008 0.00000 -0.00737 -0.00744 3.11513 D43 -0.02273 -0.00007 0.00000 -0.00347 -0.00355 -0.02628 D44 -0.00593 0.00008 0.00000 -0.00361 -0.00353 -0.00946 D45 3.13196 0.00009 0.00000 0.00029 0.00036 3.13232 D46 -3.11776 0.00005 0.00000 -0.00294 -0.00285 -3.12061 D47 0.01043 0.00006 0.00000 -0.00276 -0.00267 0.00776 D48 0.00368 -0.00006 0.00000 -0.00366 -0.00375 -0.00007 D49 3.13187 -0.00005 0.00000 -0.00349 -0.00358 3.12830 D50 -0.08257 0.00017 0.00000 -0.02420 -0.02458 -0.10716 D51 1.94931 -0.00030 0.00000 -0.05632 -0.05634 1.89298 Item Value Threshold Converged? Maximum Force 0.012715 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.210335 0.001800 NO RMS Displacement 0.047730 0.001200 NO Predicted change in Energy= 1.752448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556400 -0.524809 1.694042 2 6 0 0.255853 0.713888 1.166324 3 6 0 -0.801460 -1.556308 -0.002860 4 6 0 0.017656 -1.698790 1.090417 5 1 0 -1.043964 -2.401629 -0.647901 6 1 0 0.726606 1.612943 1.573799 7 6 0 -1.574837 -0.307070 -0.210228 8 6 0 -1.007617 0.914825 0.421330 9 16 0 1.419337 0.348243 -0.761723 10 8 0 0.647457 -0.787642 -1.240950 11 6 0 -2.717465 -0.320821 -0.911784 12 6 0 -1.590670 2.120810 0.356376 13 1 0 -3.331082 0.554287 -1.072601 14 1 0 -3.119908 -1.210454 -1.375168 15 1 0 -2.520602 2.308304 -0.159249 16 1 0 -1.184714 3.004512 0.824821 17 1 0 0.379870 -2.673903 1.404762 18 1 0 1.307502 -0.632111 2.479032 19 8 0 2.785833 0.398008 -0.346392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379560 0.000000 3 C 2.405671 2.763818 0.000000 4 C 1.425777 2.425596 1.373502 0.000000 5 H 3.401222 3.832412 1.090620 2.154708 0.000000 6 H 2.147886 1.093592 3.855514 3.421088 4.918095 7 C 2.866327 2.507724 1.483816 2.482861 2.204668 8 C 2.477598 1.480455 2.515738 2.886147 3.484744 9 S 2.745480 2.281393 3.022438 3.096043 3.693589 10 O 2.948144 2.864073 2.055013 2.581107 2.411963 11 C 4.189288 3.772237 2.454311 3.659029 2.683282 12 C 3.660404 2.458676 3.777976 4.208904 4.664752 13 H 4.891960 4.231354 3.463805 4.579197 3.761478 14 H 4.837913 4.643063 2.716256 4.020185 2.501472 15 H 4.574840 3.465257 4.232627 4.905224 4.960112 16 H 4.030277 2.727420 4.651132 4.861820 5.604916 17 H 2.175649 3.398435 2.150804 1.086672 2.512938 18 H 1.091731 2.154271 3.385506 2.174801 4.293983 19 O 3.159958 2.964606 4.099517 3.758163 4.753548 6 7 8 9 10 6 H 0.000000 7 C 3.487957 0.000000 8 C 2.196152 1.487828 0.000000 9 S 2.744814 3.114267 2.758756 0.000000 10 O 3.700255 2.496383 2.898421 1.454542 0.000000 11 C 4.666818 1.340883 2.495515 4.193244 3.413059 12 C 2.666423 2.493169 1.341107 3.667735 4.002469 13 H 4.958731 2.137760 2.785733 4.765037 4.202129 14 H 5.609246 2.135516 3.493707 4.838450 3.793392 15 H 3.745843 2.781592 2.137283 4.441613 4.559776 16 H 2.480036 3.491433 2.135641 4.044004 4.690917 17 H 4.304166 3.468569 3.971300 3.861025 3.260272 18 H 2.489409 3.955458 3.462214 3.387639 3.781285 19 O 3.066532 4.419402 3.904710 1.429086 2.603584 11 12 13 14 15 11 C 0.000000 12 C 2.973123 0.000000 13 H 1.080834 2.743174 0.000000 14 H 1.080802 4.053904 1.802901 0.000000 15 H 2.741781 1.079721 2.137210 3.770847 0.000000 16 H 4.052526 1.079431 3.769709 5.133310 1.799360 17 H 4.527345 5.288800 5.507240 4.702992 5.973379 18 H 5.272086 4.525885 5.961384 5.898415 5.500995 19 O 5.578769 4.755597 6.161854 6.206715 5.642916 16 17 18 19 16 H 0.000000 17 H 5.918501 0.000000 18 H 4.708778 2.486659 0.000000 19 O 4.891917 4.276895 3.351064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570505 -0.391017 1.723892 2 6 0 0.225375 0.802005 1.123249 3 6 0 -0.746761 -1.571352 0.093287 4 6 0 0.075802 -1.617991 1.192252 5 1 0 -0.957415 -2.462106 -0.499700 6 1 0 0.662423 1.740493 1.475633 7 6 0 -1.565147 -0.365948 -0.187702 8 6 0 -1.043773 0.911539 0.368921 9 16 0 1.403628 0.364397 -0.780688 10 8 0 0.674411 -0.825665 -1.190184 11 6 0 -2.705718 -0.463543 -0.885942 12 6 0 -1.670537 2.089299 0.232475 13 1 0 -3.350799 0.377295 -1.098226 14 1 0 -3.074785 -1.393479 -1.294771 15 1 0 -2.606136 2.211381 -0.292452 16 1 0 -1.297749 3.013750 0.646709 17 1 0 0.473140 -2.558600 1.564049 18 1 0 1.324155 -0.423520 2.513089 19 8 0 2.766919 0.488975 -0.370557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5476137 0.9371869 0.8580482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3298151793 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 0.032756 0.000238 -0.013834 Ang= 4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.616966189637E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295922 -0.002204946 -0.000814748 2 6 -0.005006778 0.002417381 0.007235121 3 6 -0.003829916 -0.001523945 0.000832534 4 6 0.002318970 0.000759858 0.001932899 5 1 -0.000658579 -0.000472754 0.000332284 6 1 0.000115491 -0.000039333 -0.000146161 7 6 -0.000569239 0.000557412 -0.000279005 8 6 0.000278899 0.000005764 -0.000292444 9 16 0.005107795 0.000413808 -0.005425819 10 8 0.001835852 -0.000193279 -0.003367432 11 6 0.000114658 0.000040737 0.000067790 12 6 0.000072406 0.000000465 -0.000194246 13 1 0.000027212 0.000007206 -0.000031584 14 1 -0.000009988 -0.000005068 0.000018870 15 1 0.000018915 0.000000668 -0.000008502 16 1 0.000004251 -0.000014074 -0.000010207 17 1 -0.000026938 0.000100062 0.000107613 18 1 -0.000077689 -0.000079740 -0.000019036 19 8 -0.000011243 0.000229777 0.000062074 ------------------------------------------------------------------- Cartesian Forces: Max 0.007235121 RMS 0.001818672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006933935 RMS 0.000905626 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00960 0.00184 0.00416 0.00963 0.01169 Eigenvalues --- 0.01583 0.01629 0.01764 0.01837 0.01932 Eigenvalues --- 0.02028 0.02269 0.02404 0.02654 0.03744 Eigenvalues --- 0.04293 0.04403 0.04504 0.05299 0.05717 Eigenvalues --- 0.06230 0.07603 0.08531 0.08586 0.09936 Eigenvalues --- 0.10379 0.10690 0.10703 0.10826 0.12816 Eigenvalues --- 0.14773 0.15134 0.17255 0.25917 0.26056 Eigenvalues --- 0.26780 0.26852 0.26946 0.27618 0.27937 Eigenvalues --- 0.28046 0.33527 0.35386 0.37056 0.39448 Eigenvalues --- 0.45155 0.51032 0.56078 0.62348 0.75482 Eigenvalues --- 0.76357 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D25 D30 1 0.71959 0.36267 -0.19929 0.19634 -0.18240 D2 D26 D11 D5 D12 1 -0.17461 0.15883 0.15773 -0.14159 0.13657 RFO step: Lambda0=2.811480580D-03 Lambda=-9.81621893D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.05001937 RMS(Int)= 0.00710124 Iteration 2 RMS(Cart)= 0.00755029 RMS(Int)= 0.00044236 Iteration 3 RMS(Cart)= 0.00002428 RMS(Int)= 0.00044175 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60699 0.00130 0.00000 0.01975 0.02003 2.62702 R2 2.69433 -0.00110 0.00000 -0.02663 -0.02616 2.66817 R3 2.06307 -0.00006 0.00000 0.00048 0.00048 2.06355 R4 2.06659 -0.00004 0.00000 -0.00211 -0.00211 2.06448 R5 2.79765 0.00022 0.00000 -0.00111 -0.00095 2.79670 R6 4.31121 0.00693 0.00000 -0.02913 -0.02902 4.28219 R7 2.59554 0.00231 0.00000 0.02555 0.02573 2.62127 R8 2.06097 0.00032 0.00000 0.00037 0.00037 2.06134 R9 2.80401 0.00077 0.00000 0.00789 0.00753 2.81153 R10 3.88341 0.00446 0.00000 -0.27534 -0.27559 3.60782 R11 2.05351 -0.00007 0.00000 -0.00193 -0.00193 2.05158 R12 2.81159 0.00034 0.00000 0.00002 -0.00021 2.81138 R13 2.53390 -0.00014 0.00000 -0.00191 -0.00191 2.53199 R14 2.53433 -0.00004 0.00000 -0.00028 -0.00028 2.53404 R15 2.74869 0.00193 0.00000 0.02991 0.02962 2.77831 R16 2.70058 0.00002 0.00000 0.00466 0.00466 2.70524 R17 2.04248 0.00000 0.00000 0.00069 0.00069 2.04317 R18 2.04242 0.00000 0.00000 0.00007 0.00007 2.04249 R19 2.04038 -0.00001 0.00000 -0.00061 -0.00061 2.03977 R20 2.03983 -0.00001 0.00000 -0.00023 -0.00023 2.03960 A1 2.08869 0.00027 0.00000 -0.00178 -0.00242 2.08628 A2 2.10969 -0.00003 0.00000 -0.00807 -0.00774 2.10194 A3 2.07539 -0.00020 0.00000 0.00940 0.00972 2.08510 A4 2.09654 0.00011 0.00000 -0.00581 -0.00557 2.09098 A5 2.09473 -0.00002 0.00000 -0.00680 -0.00749 2.08724 A6 1.63912 -0.00014 0.00000 0.00265 0.00268 1.64180 A7 2.03006 0.00005 0.00000 0.00047 0.00024 2.03030 A8 1.79992 -0.00022 0.00000 0.02273 0.02243 1.82235 A9 1.60252 -0.00003 0.00000 0.00704 0.00745 1.60997 A10 2.12114 0.00013 0.00000 -0.00004 -0.00028 2.12085 A11 2.10530 -0.00034 0.00000 -0.02103 -0.02373 2.08157 A12 1.66883 0.00000 0.00000 0.04694 0.04766 1.71649 A13 2.04205 0.00018 0.00000 0.00720 0.00681 2.04886 A14 1.66128 -0.00013 0.00000 -0.02453 -0.02485 1.63643 A15 1.53917 0.00031 0.00000 0.05234 0.05302 1.59219 A16 2.06794 0.00011 0.00000 -0.01105 -0.01180 2.05614 A17 2.08340 -0.00009 0.00000 0.01456 0.01494 2.09834 A18 2.12014 0.00003 0.00000 -0.00499 -0.00467 2.11547 A19 2.01906 0.00000 0.00000 -0.00896 -0.01026 2.00880 A20 2.10439 0.00005 0.00000 0.00159 0.00223 2.10662 A21 2.15962 -0.00006 0.00000 0.00730 0.00794 2.16756 A22 2.01253 0.00030 0.00000 -0.00549 -0.00629 2.00623 A23 2.11467 -0.00009 0.00000 0.00601 0.00639 2.12107 A24 2.15581 -0.00021 0.00000 -0.00036 0.00002 2.15583 A25 1.70416 -0.00080 0.00000 -0.02483 -0.02500 1.67916 A26 1.80951 0.00013 0.00000 0.00030 -0.00002 1.80949 A27 2.25283 0.00040 0.00000 -0.01891 -0.01952 2.23331 A28 2.05755 -0.00014 0.00000 0.03508 0.03469 2.09224 A29 2.15715 -0.00001 0.00000 -0.00150 -0.00150 2.15566 A30 2.15324 0.00000 0.00000 0.00129 0.00128 2.15452 A31 1.97280 0.00000 0.00000 0.00021 0.00021 1.97301 A32 2.15763 0.00000 0.00000 0.00068 0.00068 2.15830 A33 2.15516 -0.00001 0.00000 -0.00090 -0.00090 2.15426 A34 1.97033 0.00001 0.00000 0.00023 0.00023 1.97057 D1 -3.05772 -0.00009 0.00000 0.01089 0.01080 -3.04691 D2 0.46794 -0.00053 0.00000 0.04695 0.04689 0.51483 D3 -1.17918 -0.00041 0.00000 0.03799 0.03758 -1.14161 D4 -0.06476 0.00025 0.00000 0.00812 0.00823 -0.05653 D5 -2.82229 -0.00019 0.00000 0.04418 0.04432 -2.77797 D6 1.81377 -0.00007 0.00000 0.03522 0.03501 1.84878 D7 -0.00933 0.00011 0.00000 0.00634 0.00652 -0.00281 D8 2.97093 0.00048 0.00000 -0.00426 -0.00406 2.96686 D9 -3.00521 -0.00024 0.00000 0.01052 0.01054 -2.99466 D10 -0.02495 0.00014 0.00000 -0.00009 -0.00004 -0.02499 D11 -0.44698 0.00055 0.00000 -0.01035 -0.01018 -0.45716 D12 2.67520 0.00037 0.00000 -0.00192 -0.00186 2.67334 D13 3.06455 0.00011 0.00000 0.02565 0.02586 3.09040 D14 -0.09646 -0.00007 0.00000 0.03407 0.03418 -0.06229 D15 1.22119 0.00037 0.00000 -0.00377 -0.00347 1.21772 D16 -1.93982 0.00019 0.00000 0.00466 0.00485 -1.93497 D17 1.07705 0.00001 0.00000 0.00666 0.00598 1.08303 D18 -1.25142 -0.00012 0.00000 0.03900 0.03848 -1.21293 D19 -3.07380 0.00004 0.00000 0.00658 0.00630 -3.06750 D20 0.88092 -0.00010 0.00000 0.03891 0.03880 0.91972 D21 -1.02183 0.00004 0.00000 0.01261 0.01254 -1.00929 D22 2.93289 -0.00009 0.00000 0.04494 0.04505 2.97793 D23 2.87752 0.00055 0.00000 -0.00424 -0.00416 2.87336 D24 -0.09918 0.00018 0.00000 0.00473 0.00465 -0.09453 D25 -0.45302 0.00035 0.00000 -0.09169 -0.09096 -0.54397 D26 2.85346 -0.00002 0.00000 -0.08271 -0.08215 2.77132 D27 1.13907 0.00067 0.00000 -0.00502 -0.00504 1.13404 D28 -1.83763 0.00030 0.00000 0.00395 0.00377 -1.83386 D29 0.44247 -0.00033 0.00000 0.12332 0.12281 0.56527 D30 -2.68343 -0.00016 0.00000 0.12817 0.12773 -2.55571 D31 -2.87979 -0.00052 0.00000 0.03913 0.03898 -2.84080 D32 0.27750 -0.00036 0.00000 0.04398 0.04390 0.32140 D33 -1.22354 -0.00050 0.00000 0.03831 0.03861 -1.18493 D34 1.93374 -0.00034 0.00000 0.04316 0.04353 1.97727 D35 -0.90475 0.00010 0.00000 0.02732 0.02679 -0.87796 D36 -3.04193 -0.00001 0.00000 0.02365 0.02378 -3.01814 D37 1.20009 -0.00022 0.00000 0.01219 0.01328 1.21336 D38 0.00397 -0.00020 0.00000 -0.06908 -0.06906 -0.06509 D39 -3.11770 -0.00002 0.00000 -0.07781 -0.07764 3.08785 D40 3.12931 -0.00037 0.00000 -0.07417 -0.07424 3.05507 D41 0.00765 -0.00019 0.00000 -0.08289 -0.08282 -0.07517 D42 3.11513 -0.00005 0.00000 -0.00787 -0.00795 3.10718 D43 -0.02628 -0.00007 0.00000 -0.00453 -0.00460 -0.03088 D44 -0.00946 0.00012 0.00000 -0.00246 -0.00238 -0.01185 D45 3.13232 0.00011 0.00000 0.00089 0.00096 3.13328 D46 -3.12061 0.00008 0.00000 -0.01162 -0.01157 -3.13218 D47 0.00776 0.00010 0.00000 -0.01093 -0.01088 -0.00312 D48 -0.00007 -0.00011 0.00000 -0.00253 -0.00259 -0.00266 D49 3.12830 -0.00009 0.00000 -0.00184 -0.00189 3.12640 D50 -0.10716 0.00015 0.00000 -0.02510 -0.02562 -0.13278 D51 1.89298 -0.00022 0.00000 -0.05820 -0.05810 1.83487 Item Value Threshold Converged? Maximum Force 0.006934 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.201116 0.001800 NO RMS Displacement 0.051815 0.001200 NO Predicted change in Energy= 1.024110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535994 -0.528871 1.697223 2 6 0 0.256877 0.721025 1.156483 3 6 0 -0.736616 -1.521374 -0.074903 4 6 0 0.030200 -1.687756 1.068954 5 1 0 -0.950086 -2.355528 -0.744603 6 1 0 0.717865 1.613619 1.585752 7 6 0 -1.567247 -0.295803 -0.221784 8 6 0 -1.002363 0.928412 0.407107 9 16 0 1.429610 0.339269 -0.744537 10 8 0 0.613830 -0.791749 -1.210202 11 6 0 -2.744540 -0.339758 -0.859994 12 6 0 -1.579439 2.136141 0.326221 13 1 0 -3.398229 0.514879 -0.966175 14 1 0 -3.140136 -1.234652 -1.319214 15 1 0 -2.500949 2.324661 -0.203293 16 1 0 -1.175464 3.020728 0.794433 17 1 0 0.369906 -2.670730 1.380389 18 1 0 1.253428 -0.630409 2.514175 19 8 0 2.791551 0.320179 -0.303985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390160 0.000000 3 C 2.396879 2.744393 0.000000 4 C 1.411936 2.421005 1.387119 0.000000 5 H 3.392289 3.812619 1.090817 2.166996 0.000000 6 H 2.153083 1.092477 3.834250 3.411603 4.895584 7 C 2.856665 2.502197 1.487799 2.481003 2.212848 8 C 2.480850 1.479952 2.510858 2.889388 3.480436 9 S 2.741242 2.266036 2.933076 3.058746 3.595119 10 O 2.920323 2.831448 1.909178 2.517540 2.260093 11 C 4.163775 3.768281 2.458525 3.638285 2.701242 12 C 3.668377 2.462508 3.774740 4.214828 4.660240 13 H 4.864279 4.231781 3.467690 4.554940 3.779118 14 H 4.807385 4.636103 2.721659 3.994957 2.526432 15 H 4.580134 3.467888 4.233360 4.911702 4.960076 16 H 4.042743 2.733370 4.645322 4.868141 5.596745 17 H 2.171527 3.401017 2.159464 1.085648 2.521373 18 H 1.091986 2.159356 3.384881 2.168625 4.295480 19 O 3.132612 2.952663 3.986447 3.679922 4.620973 6 7 8 9 10 6 H 0.000000 7 C 3.483507 0.000000 8 C 2.194971 1.487717 0.000000 9 S 2.749691 3.107690 2.754608 0.000000 10 O 3.689713 2.445410 2.861245 1.470218 0.000000 11 C 4.667505 1.339874 2.499797 4.230595 3.406698 12 C 2.671527 2.492951 1.340957 3.664648 3.967816 13 H 4.966064 2.136309 2.792327 4.836113 4.226517 14 H 5.606751 2.135362 3.497014 4.867243 3.781575 15 H 3.750604 2.781900 2.137255 4.436668 4.519704 16 H 2.488139 3.490783 2.134893 4.042902 4.664238 17 H 4.303359 3.458295 3.972937 3.833847 3.209554 18 H 2.486857 3.943811 3.458071 3.404486 3.782341 19 O 3.089380 4.402875 3.907606 1.431550 2.607696 11 12 13 14 15 11 C 0.000000 12 C 2.982388 0.000000 13 H 1.081198 2.758038 0.000000 14 H 1.080840 4.062693 1.803360 0.000000 15 H 2.754945 1.079401 2.159261 3.784514 0.000000 16 H 4.061033 1.079311 3.784138 5.141566 1.799133 17 H 4.489156 5.293130 5.463819 4.655167 5.975265 18 H 5.239585 4.523945 5.921355 5.862030 5.496583 19 O 5.602943 4.774980 6.228145 6.215553 5.660270 16 17 18 19 16 H 0.000000 17 H 5.926568 0.000000 18 H 4.710396 2.495795 0.000000 19 O 4.923078 4.200835 3.348353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571933 -0.330778 1.729121 2 6 0 0.217606 0.848430 1.083780 3 6 0 -0.654593 -1.546926 0.067301 4 6 0 0.128871 -1.567559 1.211791 5 1 0 -0.824755 -2.447938 -0.523548 6 1 0 0.629756 1.800209 1.426936 7 6 0 -1.555228 -0.388120 -0.176773 8 6 0 -1.056919 0.917024 0.334686 9 16 0 1.396342 0.366368 -0.790551 10 8 0 0.643407 -0.845787 -1.144542 11 6 0 -2.732707 -0.554981 -0.793995 12 6 0 -1.702916 2.078268 0.154780 13 1 0 -3.435115 0.248559 -0.967015 14 1 0 -3.079662 -1.508009 -1.167590 15 1 0 -2.637581 2.166690 -0.377844 16 1 0 -1.346938 3.022318 0.538135 17 1 0 0.526690 -2.498252 1.604453 18 1 0 1.299981 -0.318726 2.542899 19 8 0 2.760328 0.463426 -0.366928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5768048 0.9447552 0.8598602 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3262687013 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.014939 -0.002857 -0.007465 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.646069949858E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040082 -0.006731202 -0.000436866 2 6 -0.000561633 0.003539215 -0.001916175 3 6 0.000790272 0.001635137 -0.008684285 4 6 0.005909571 0.002030515 0.007407775 5 1 -0.001731612 -0.001443229 0.000729599 6 1 -0.000044354 -0.000107850 0.000104270 7 6 -0.002645059 0.001162013 0.000024568 8 6 -0.000041223 0.000321370 0.000587204 9 16 0.003404356 0.005735429 0.003017032 10 8 -0.005093438 -0.006505915 -0.001378867 11 6 0.000330356 0.000203691 0.000139471 12 6 0.000013318 -0.000118367 -0.000291587 13 1 0.000077597 0.000032519 -0.000103601 14 1 -0.000023606 -0.000006331 0.000066489 15 1 0.000057027 -0.000003560 -0.000021337 16 1 -0.000003437 -0.000036770 0.000008793 17 1 -0.000398355 0.000081009 0.000402444 18 1 -0.000317700 -0.000037730 0.000101457 19 8 0.000237838 0.000250056 0.000243615 ------------------------------------------------------------------- Cartesian Forces: Max 0.008684285 RMS 0.002560702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007326009 RMS 0.001223916 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02644 0.00333 0.00457 0.00966 0.01227 Eigenvalues --- 0.01596 0.01625 0.01768 0.01873 0.01934 Eigenvalues --- 0.02046 0.02260 0.02403 0.02670 0.03755 Eigenvalues --- 0.04318 0.04403 0.04505 0.05289 0.05789 Eigenvalues --- 0.06271 0.07542 0.08531 0.08585 0.09909 Eigenvalues --- 0.10368 0.10686 0.10702 0.10826 0.12727 Eigenvalues --- 0.14720 0.15109 0.17252 0.25910 0.26053 Eigenvalues --- 0.26776 0.26852 0.26945 0.27611 0.27936 Eigenvalues --- 0.28046 0.33485 0.35273 0.36829 0.39383 Eigenvalues --- 0.45132 0.51028 0.55981 0.62041 0.75478 Eigenvalues --- 0.76351 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D25 D30 1 0.73331 0.38708 -0.19029 0.17653 -0.17491 D26 D2 D5 D11 R15 1 0.16091 -0.14317 -0.12850 0.11621 -0.11394 RFO step: Lambda0=5.790636953D-04 Lambda=-5.90157723D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02303683 RMS(Int)= 0.00028140 Iteration 2 RMS(Cart)= 0.00037098 RMS(Int)= 0.00010359 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62702 0.00431 0.00000 -0.00364 -0.00362 2.62341 R2 2.66817 -0.00364 0.00000 0.00004 0.00015 2.66833 R3 2.06355 -0.00013 0.00000 -0.00008 -0.00008 2.06347 R4 2.06448 -0.00007 0.00000 -0.00120 -0.00120 2.06329 R5 2.79670 0.00059 0.00000 -0.00312 -0.00313 2.79358 R6 4.28219 -0.00093 0.00000 0.06444 0.06439 4.34658 R7 2.62127 0.00733 0.00000 0.00086 0.00094 2.62222 R8 2.06134 0.00099 0.00000 0.00145 0.00145 2.06279 R9 2.81153 0.00218 0.00000 0.00087 0.00086 2.81239 R10 3.60782 -0.00184 0.00000 0.09319 0.09320 3.70102 R11 2.05158 -0.00008 0.00000 -0.00004 -0.00004 2.05154 R12 2.81138 0.00059 0.00000 0.00051 0.00049 2.81186 R13 2.53199 -0.00039 0.00000 0.00014 0.00014 2.53214 R14 2.53404 -0.00015 0.00000 0.00080 0.00080 2.53484 R15 2.77831 0.00715 0.00000 0.00121 0.00113 2.77944 R16 2.70524 0.00030 0.00000 -0.00284 -0.00284 2.70240 R17 2.04317 -0.00001 0.00000 -0.00006 -0.00006 2.04310 R18 2.04249 -0.00001 0.00000 -0.00002 -0.00002 2.04247 R19 2.03977 -0.00004 0.00000 -0.00004 -0.00004 2.03973 R20 2.03960 -0.00003 0.00000 0.00000 0.00000 2.03960 A1 2.08628 0.00040 0.00000 0.00551 0.00521 2.09149 A2 2.10194 -0.00009 0.00000 -0.00077 -0.00071 2.10124 A3 2.08510 -0.00025 0.00000 -0.00229 -0.00221 2.08289 A4 2.09098 -0.00007 0.00000 0.00179 0.00167 2.09265 A5 2.08724 0.00006 0.00000 0.01124 0.01069 2.09793 A6 1.64180 0.00011 0.00000 -0.01667 -0.01657 1.62523 A7 2.03030 -0.00005 0.00000 0.00276 0.00255 2.03285 A8 1.82235 -0.00031 0.00000 -0.00184 -0.00190 1.82045 A9 1.60997 0.00037 0.00000 -0.01939 -0.01921 1.59076 A10 2.12085 0.00015 0.00000 -0.00535 -0.00512 2.11573 A11 2.08157 -0.00077 0.00000 0.00628 0.00595 2.08752 A12 1.71649 -0.00006 0.00000 -0.02326 -0.02318 1.69331 A13 2.04886 0.00037 0.00000 -0.00322 -0.00316 2.04569 A14 1.63643 0.00051 0.00000 0.04078 0.04072 1.67715 A15 1.59219 0.00049 0.00000 -0.00876 -0.00863 1.58356 A16 2.05614 -0.00007 0.00000 0.00626 0.00602 2.06217 A17 2.09834 -0.00001 0.00000 -0.00190 -0.00187 2.09648 A18 2.11547 0.00016 0.00000 -0.00127 -0.00124 2.11423 A19 2.00880 -0.00030 0.00000 0.00479 0.00458 2.01337 A20 2.10662 0.00042 0.00000 -0.00171 -0.00160 2.10502 A21 2.16756 -0.00012 0.00000 -0.00307 -0.00296 2.16460 A22 2.00623 0.00065 0.00000 0.00515 0.00493 2.01117 A23 2.12107 -0.00011 0.00000 -0.00201 -0.00191 2.11916 A24 2.15583 -0.00054 0.00000 -0.00308 -0.00298 2.15284 A25 1.67916 -0.00017 0.00000 0.00485 0.00475 1.68391 A26 1.80949 -0.00024 0.00000 -0.00694 -0.00690 1.80259 A27 2.23331 0.00034 0.00000 0.01006 0.01001 2.24333 A28 2.09224 -0.00077 0.00000 -0.01138 -0.01142 2.08082 A29 2.15566 -0.00002 0.00000 0.00031 0.00031 2.15597 A30 2.15452 0.00001 0.00000 -0.00010 -0.00010 2.15442 A31 1.97301 0.00001 0.00000 -0.00020 -0.00020 1.97280 A32 2.15830 0.00001 0.00000 0.00016 0.00016 2.15846 A33 2.15426 -0.00002 0.00000 -0.00019 -0.00019 2.15407 A34 1.97057 0.00002 0.00000 0.00003 0.00003 1.97060 D1 -3.04691 -0.00027 0.00000 -0.00509 -0.00514 -3.05205 D2 0.51483 -0.00008 0.00000 -0.04797 -0.04811 0.46672 D3 -1.14161 -0.00059 0.00000 -0.01730 -0.01734 -1.15895 D4 -0.05653 0.00019 0.00000 0.01333 0.01333 -0.04320 D5 -2.77797 0.00038 0.00000 -0.02955 -0.02965 -2.80762 D6 1.84878 -0.00013 0.00000 0.00112 0.00112 1.84990 D7 -0.00281 0.00014 0.00000 0.00397 0.00393 0.00112 D8 2.96686 0.00066 0.00000 0.02377 0.02379 2.99065 D9 -2.99466 -0.00032 0.00000 -0.01439 -0.01447 -3.00913 D10 -0.02499 0.00019 0.00000 0.00541 0.00539 -0.01960 D11 -0.45716 0.00007 0.00000 0.05006 0.05018 -0.40698 D12 2.67334 -0.00006 0.00000 0.05587 0.05599 2.72933 D13 3.09040 0.00026 0.00000 0.00895 0.00892 3.09932 D14 -0.06229 0.00013 0.00000 0.01475 0.01473 -0.04756 D15 1.21772 0.00043 0.00000 0.02077 0.02074 1.23847 D16 -1.93497 0.00029 0.00000 0.02658 0.02656 -1.90841 D17 1.08303 0.00017 0.00000 -0.00378 -0.00392 1.07911 D18 -1.21293 -0.00004 0.00000 -0.01430 -0.01433 -1.22727 D19 -3.06750 0.00005 0.00000 -0.00815 -0.00825 -3.07575 D20 0.91972 -0.00015 0.00000 -0.01866 -0.01867 0.90106 D21 -1.00929 0.00006 0.00000 -0.01163 -0.01177 -1.02106 D22 2.97793 -0.00015 0.00000 -0.02215 -0.02218 2.95575 D23 2.87336 0.00100 0.00000 0.04715 0.04722 2.92058 D24 -0.09453 0.00050 0.00000 0.02720 0.02720 -0.06733 D25 -0.54397 0.00001 0.00000 0.03700 0.03706 -0.50692 D26 2.77132 -0.00050 0.00000 0.01705 0.01704 2.78836 D27 1.13404 0.00039 0.00000 0.01462 0.01470 1.14873 D28 -1.83386 -0.00012 0.00000 -0.00533 -0.00532 -1.83918 D29 0.56527 -0.00005 0.00000 -0.03219 -0.03222 0.53305 D30 -2.55571 0.00001 0.00000 -0.03270 -0.03271 -2.58842 D31 -2.84080 -0.00104 0.00000 -0.04234 -0.04237 -2.88317 D32 0.32140 -0.00097 0.00000 -0.04285 -0.04285 0.27855 D33 -1.18493 -0.00018 0.00000 -0.00112 -0.00118 -1.18611 D34 1.97727 -0.00011 0.00000 -0.00163 -0.00166 1.97561 D35 -0.87796 0.00015 0.00000 -0.01689 -0.01691 -0.89487 D36 -3.01814 -0.00010 0.00000 -0.01622 -0.01605 -3.03419 D37 1.21336 -0.00055 0.00000 -0.01463 -0.01456 1.19880 D38 -0.06509 -0.00029 0.00000 -0.01153 -0.01150 -0.07659 D39 3.08785 -0.00016 0.00000 -0.01748 -0.01744 3.07040 D40 3.05507 -0.00036 0.00000 -0.01097 -0.01097 3.04411 D41 -0.07517 -0.00022 0.00000 -0.01692 -0.01691 -0.09209 D42 3.10718 0.00007 0.00000 0.00242 0.00240 3.10958 D43 -0.03088 0.00002 0.00000 0.00135 0.00133 -0.02955 D44 -0.01185 0.00015 0.00000 0.00176 0.00178 -0.01007 D45 3.13328 0.00010 0.00000 0.00069 0.00071 3.13399 D46 -3.13218 0.00003 0.00000 -0.00397 -0.00395 -3.13613 D47 -0.00312 0.00006 0.00000 -0.00408 -0.00407 -0.00719 D48 -0.00266 -0.00011 0.00000 0.00241 0.00239 -0.00027 D49 3.12640 -0.00008 0.00000 0.00229 0.00227 3.12868 D50 -0.13278 0.00018 0.00000 0.01540 0.01535 -0.11743 D51 1.83487 -0.00015 0.00000 0.01487 0.01482 1.84969 Item Value Threshold Converged? Maximum Force 0.007326 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.094347 0.001800 NO RMS Displacement 0.023025 0.001200 NO Predicted change in Energy=-5.415752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545183 -0.538645 1.694913 2 6 0 0.240004 0.715846 1.184669 3 6 0 -0.752593 -1.533209 -0.064309 4 6 0 0.040814 -1.695947 1.062413 5 1 0 -0.999767 -2.378532 -0.709204 6 1 0 0.696273 1.606635 1.621060 7 6 0 -1.572434 -0.300233 -0.214408 8 6 0 -1.005020 0.922869 0.414979 9 16 0 1.430978 0.357110 -0.750117 10 8 0 0.633624 -0.783169 -1.226870 11 6 0 -2.746994 -0.336092 -0.858292 12 6 0 -1.568937 2.135443 0.310291 13 1 0 -3.393314 0.523403 -0.969890 14 1 0 -3.147147 -1.228653 -1.318074 15 1 0 -2.478995 2.326906 -0.237612 16 1 0 -1.164628 3.021249 0.775902 17 1 0 0.386585 -2.678513 1.368350 18 1 0 1.270208 -0.644290 2.504552 19 8 0 2.790354 0.370105 -0.306304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388247 0.000000 3 C 2.401716 2.757434 0.000000 4 C 1.412017 2.423091 1.387617 0.000000 5 H 3.398798 3.833922 1.091584 2.165030 0.000000 6 H 2.151862 1.091844 3.846856 3.413028 4.918153 7 C 2.861232 2.504948 1.488253 2.486134 2.211808 8 C 2.485435 1.478299 2.515106 2.893293 3.487559 9 S 2.750487 2.300111 2.968437 3.071297 3.659772 10 O 2.933331 2.866619 1.958496 2.534839 2.341181 11 C 4.171128 3.768609 2.457871 3.648313 2.691949 12 C 3.679324 2.460093 3.777002 4.223332 4.662541 13 H 4.872461 4.228493 3.467440 4.566072 3.770710 14 H 4.815340 4.638705 2.720031 4.006018 2.510814 15 H 4.592569 3.465740 4.232137 4.921672 4.954963 16 H 4.054736 2.730378 4.649604 4.877205 5.602710 17 H 2.170445 3.402484 2.159156 1.085629 2.515589 18 H 1.091942 2.157170 3.388354 2.167292 4.299837 19 O 3.141893 2.974362 4.029099 3.701612 4.699186 6 7 8 9 10 6 H 0.000000 7 C 3.485989 0.000000 8 C 2.194667 1.487974 0.000000 9 S 2.779134 3.120829 2.758917 0.000000 10 O 3.718305 2.474874 2.879477 1.470817 0.000000 11 C 4.666632 1.339948 2.498134 4.236470 3.429913 12 C 2.670005 2.491554 1.341378 3.645055 3.966413 13 H 4.960961 2.136524 2.789513 4.832158 4.241391 14 H 5.607962 2.135360 3.495887 4.878160 3.808018 15 H 3.749103 2.779254 2.137708 4.408021 4.509944 16 H 2.485634 3.489881 2.135167 4.020391 4.660301 17 H 4.303750 3.463970 3.976863 3.846253 3.223123 18 H 2.485282 3.948637 3.463953 3.409035 3.787880 19 O 3.103050 4.414943 3.902649 1.430049 2.613229 11 12 13 14 15 11 C 0.000000 12 C 2.976892 0.000000 13 H 1.081164 2.750615 0.000000 14 H 1.080827 4.057026 1.803200 0.000000 15 H 2.747476 1.079380 2.150542 3.775688 0.000000 16 H 4.055393 1.079312 3.775456 5.135834 1.799135 17 H 4.501575 5.302615 5.477889 4.669714 5.987059 18 H 5.248010 4.538991 5.931584 5.870858 5.513981 19 O 5.609423 4.743420 6.221061 6.231663 5.621373 16 17 18 19 16 H 0.000000 17 H 5.936712 0.000000 18 H 4.727879 2.491948 0.000000 19 O 4.882788 4.228078 3.352724 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571904 -0.396581 1.720784 2 6 0 0.210120 0.808702 1.134579 3 6 0 -0.693181 -1.555547 0.040132 4 6 0 0.113543 -1.612237 1.167723 5 1 0 -0.908015 -2.450055 -0.547454 6 1 0 0.630595 1.744061 1.509315 7 6 0 -1.565958 -0.370470 -0.180666 8 6 0 -1.047445 0.913261 0.364536 9 16 0 1.403144 0.377745 -0.784139 10 8 0 0.652324 -0.823377 -1.180217 11 6 0 -2.741939 -0.497058 -0.810353 12 6 0 -1.663378 2.091724 0.188048 13 1 0 -3.425134 0.325438 -0.970545 14 1 0 -3.106422 -1.433305 -1.208826 15 1 0 -2.584228 2.209112 -0.362695 16 1 0 -1.294416 3.021785 0.592729 17 1 0 0.502959 -2.557734 1.532387 18 1 0 1.305871 -0.419502 2.528934 19 8 0 2.763487 0.476567 -0.354323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5623244 0.9411905 0.8566756 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6939827062 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.013890 0.000609 0.005029 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.645244227621E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024868 0.001320267 0.000341460 2 6 -0.000463886 -0.000500928 0.000809407 3 6 -0.000335694 0.000082401 0.000954961 4 6 -0.000582261 -0.000729203 -0.000607364 5 1 0.000406349 0.000314036 -0.000221140 6 1 0.000034934 -0.000019294 -0.000040361 7 6 0.000308016 -0.000071470 -0.000144236 8 6 0.000176169 -0.000049249 0.000035702 9 16 -0.000044034 -0.000818926 -0.000543194 10 8 0.000301515 0.000391532 -0.000160804 11 6 0.000037837 0.000044557 -0.000085894 12 6 -0.000034791 0.000001466 -0.000042594 13 1 0.000002831 -0.000003976 0.000020048 14 1 -0.000006483 0.000001549 -0.000008675 15 1 0.000011068 -0.000010184 0.000025484 16 1 -0.000005295 -0.000008970 -0.000006097 17 1 0.000146818 -0.000006686 -0.000087208 18 1 0.000132118 -0.000007432 -0.000072576 19 8 -0.000060341 0.000070510 -0.000166918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320267 RMS 0.000352077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777475 RMS 0.000172065 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02997 0.00323 0.00477 0.00966 0.01214 Eigenvalues --- 0.01507 0.01631 0.01778 0.01878 0.01938 Eigenvalues --- 0.02152 0.02330 0.02420 0.02771 0.03756 Eigenvalues --- 0.04321 0.04404 0.04508 0.05320 0.05800 Eigenvalues --- 0.06283 0.07542 0.08531 0.08585 0.09919 Eigenvalues --- 0.10390 0.10692 0.10704 0.10826 0.12769 Eigenvalues --- 0.14722 0.15115 0.17252 0.25910 0.26058 Eigenvalues --- 0.26776 0.26852 0.26945 0.27615 0.27937 Eigenvalues --- 0.28046 0.33503 0.35322 0.36968 0.39400 Eigenvalues --- 0.45136 0.51030 0.56025 0.62096 0.75477 Eigenvalues --- 0.76353 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D25 D30 1 0.70888 0.41697 -0.18415 0.17793 -0.17056 D26 D2 D5 D11 D12 1 0.15918 -0.15698 -0.13910 0.13646 0.11882 RFO step: Lambda0=1.600101259D-05 Lambda=-4.27007667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622986 RMS(Int)= 0.00002352 Iteration 2 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62341 -0.00065 0.00000 -0.00018 -0.00017 2.62323 R2 2.66833 0.00078 0.00000 0.00000 0.00001 2.66833 R3 2.06347 0.00003 0.00000 -0.00001 -0.00001 2.06347 R4 2.06329 -0.00002 0.00000 -0.00030 -0.00030 2.06299 R5 2.79358 -0.00019 0.00000 -0.00085 -0.00084 2.79274 R6 4.34658 0.00067 0.00000 0.00977 0.00976 4.35634 R7 2.62222 -0.00039 0.00000 0.00182 0.00183 2.62404 R8 2.06279 -0.00020 0.00000 -0.00030 -0.00030 2.06249 R9 2.81239 -0.00023 0.00000 0.00069 0.00069 2.81308 R10 3.70102 0.00005 0.00000 -0.03536 -0.03536 3.66566 R11 2.05154 0.00003 0.00000 -0.00037 -0.00037 2.05117 R12 2.81186 -0.00012 0.00000 0.00016 0.00017 2.81203 R13 2.53214 0.00000 0.00000 -0.00019 -0.00019 2.53195 R14 2.53484 0.00000 0.00000 0.00002 0.00002 2.53486 R15 2.77944 -0.00065 0.00000 0.00088 0.00086 2.78030 R16 2.70240 -0.00011 0.00000 -0.00078 -0.00078 2.70162 R17 2.04310 -0.00001 0.00000 0.00002 0.00002 2.04313 R18 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R19 2.03973 -0.00002 0.00000 -0.00015 -0.00015 2.03958 R20 2.03960 -0.00001 0.00000 -0.00003 -0.00003 2.03957 A1 2.09149 -0.00009 0.00000 -0.00034 -0.00034 2.09115 A2 2.10124 0.00004 0.00000 0.00002 0.00001 2.10125 A3 2.08289 0.00004 0.00000 -0.00003 -0.00003 2.08286 A4 2.09265 -0.00009 0.00000 -0.00032 -0.00031 2.09233 A5 2.09793 0.00015 0.00000 0.00112 0.00111 2.09904 A6 1.62523 0.00004 0.00000 -0.00069 -0.00068 1.62454 A7 2.03285 -0.00002 0.00000 0.00054 0.00054 2.03340 A8 1.82045 0.00010 0.00000 0.00306 0.00305 1.82350 A9 1.59076 -0.00025 0.00000 -0.00603 -0.00602 1.58474 A10 2.11573 0.00000 0.00000 0.00025 0.00027 2.11599 A11 2.08752 0.00011 0.00000 -0.00056 -0.00059 2.08693 A12 1.69331 0.00021 0.00000 0.00793 0.00794 1.70125 A13 2.04569 -0.00005 0.00000 0.00032 0.00033 2.04602 A14 1.67715 -0.00033 0.00000 -0.01336 -0.01337 1.66378 A15 1.58356 -0.00010 0.00000 0.00537 0.00537 1.58893 A16 2.06217 -0.00015 0.00000 -0.00181 -0.00180 2.06036 A17 2.09648 0.00006 0.00000 0.00089 0.00088 2.09736 A18 2.11423 0.00007 0.00000 0.00028 0.00027 2.11450 A19 2.01337 0.00001 0.00000 -0.00101 -0.00100 2.01237 A20 2.10502 0.00004 0.00000 0.00069 0.00068 2.10570 A21 2.16460 -0.00006 0.00000 0.00036 0.00036 2.16496 A22 2.01117 0.00000 0.00000 -0.00079 -0.00079 2.01038 A23 2.11916 0.00005 0.00000 0.00108 0.00108 2.12023 A24 2.15284 -0.00006 0.00000 -0.00027 -0.00028 2.15257 A25 1.68391 0.00007 0.00000 0.00152 0.00149 1.68540 A26 1.80259 0.00011 0.00000 0.00171 0.00171 1.80431 A27 2.24333 0.00003 0.00000 0.00270 0.00270 2.24602 A28 2.08082 -0.00004 0.00000 -0.00064 -0.00065 2.08018 A29 2.15597 -0.00002 0.00000 -0.00021 -0.00021 2.15575 A30 2.15442 0.00002 0.00000 0.00014 0.00014 2.15456 A31 1.97280 0.00000 0.00000 0.00007 0.00007 1.97287 A32 2.15846 -0.00001 0.00000 0.00006 0.00006 2.15852 A33 2.15407 0.00000 0.00000 -0.00017 -0.00017 2.15389 A34 1.97060 0.00000 0.00000 0.00010 0.00010 1.97070 D1 -3.05205 0.00007 0.00000 0.00535 0.00535 -3.04671 D2 0.46672 -0.00005 0.00000 0.00116 0.00115 0.46787 D3 -1.15895 0.00020 0.00000 0.00845 0.00844 -1.15051 D4 -0.04320 -0.00004 0.00000 0.00227 0.00227 -0.04093 D5 -2.80762 -0.00016 0.00000 -0.00193 -0.00193 -2.80954 D6 1.84990 0.00008 0.00000 0.00537 0.00536 1.85526 D7 0.00112 0.00000 0.00000 0.00267 0.00267 0.00378 D8 2.99065 -0.00009 0.00000 -0.00198 -0.00197 2.98868 D9 -3.00913 0.00012 0.00000 0.00571 0.00571 -3.00343 D10 -0.01960 0.00002 0.00000 0.00107 0.00107 -0.01853 D11 -0.40698 -0.00001 0.00000 -0.00078 -0.00077 -0.40775 D12 2.72933 0.00003 0.00000 0.00197 0.00197 2.73130 D13 3.09932 -0.00011 0.00000 -0.00465 -0.00465 3.09468 D14 -0.04756 -0.00007 0.00000 -0.00191 -0.00191 -0.04946 D15 1.23847 -0.00009 0.00000 -0.00503 -0.00502 1.23345 D16 -1.90841 -0.00005 0.00000 -0.00228 -0.00228 -1.91069 D17 1.07911 0.00011 0.00000 -0.00487 -0.00488 1.07423 D18 -1.22727 0.00002 0.00000 -0.00908 -0.00909 -1.23635 D19 -3.07575 0.00006 0.00000 -0.00475 -0.00476 -3.08051 D20 0.90106 -0.00004 0.00000 -0.00897 -0.00896 0.89209 D21 -1.02106 -0.00002 0.00000 -0.00551 -0.00552 -1.02658 D22 2.95575 -0.00012 0.00000 -0.00972 -0.00973 2.94603 D23 2.92058 -0.00019 0.00000 -0.00646 -0.00645 2.91413 D24 -0.06733 -0.00009 0.00000 -0.00182 -0.00182 -0.06915 D25 -0.50692 0.00006 0.00000 -0.00641 -0.00641 -0.51332 D26 2.78836 0.00015 0.00000 -0.00177 -0.00178 2.78658 D27 1.14873 0.00008 0.00000 0.00434 0.00436 1.15309 D28 -1.83918 0.00018 0.00000 0.00898 0.00899 -1.83019 D29 0.53305 -0.00004 0.00000 0.00674 0.00673 0.53979 D30 -2.58842 -0.00006 0.00000 0.00443 0.00443 -2.58399 D31 -2.88317 0.00020 0.00000 0.00678 0.00678 -2.87639 D32 0.27855 0.00018 0.00000 0.00447 0.00447 0.28302 D33 -1.18611 -0.00023 0.00000 -0.00546 -0.00547 -1.19158 D34 1.97561 -0.00025 0.00000 -0.00777 -0.00778 1.96783 D35 -0.89487 -0.00002 0.00000 -0.00516 -0.00518 -0.90006 D36 -3.03419 0.00001 0.00000 -0.00418 -0.00417 -3.03836 D37 1.19880 0.00010 0.00000 -0.00425 -0.00422 1.19458 D38 -0.07659 0.00002 0.00000 -0.00302 -0.00303 -0.07962 D39 3.07040 -0.00002 0.00000 -0.00583 -0.00583 3.06457 D40 3.04411 0.00004 0.00000 -0.00062 -0.00063 3.04347 D41 -0.09209 0.00000 0.00000 -0.00343 -0.00343 -0.09552 D42 3.10958 0.00000 0.00000 0.00088 0.00088 3.11046 D43 -0.02955 0.00001 0.00000 0.00175 0.00175 -0.02780 D44 -0.01007 -0.00002 0.00000 -0.00162 -0.00162 -0.01169 D45 3.13399 -0.00001 0.00000 -0.00076 -0.00075 3.13323 D46 -3.13613 -0.00001 0.00000 -0.00137 -0.00137 -3.13751 D47 -0.00719 -0.00002 0.00000 -0.00224 -0.00224 -0.00943 D48 -0.00027 0.00004 0.00000 0.00160 0.00159 0.00133 D49 3.12868 0.00002 0.00000 0.00073 0.00073 3.12941 D50 -0.11743 -0.00003 0.00000 0.00518 0.00518 -0.11225 D51 1.84969 0.00020 0.00000 0.01011 0.01011 1.85980 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.028219 0.001800 NO RMS Displacement 0.006235 0.001200 NO Predicted change in Energy=-1.339973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542801 -0.538598 1.700268 2 6 0 0.237901 0.715815 1.189914 3 6 0 -0.747250 -1.530144 -0.065687 4 6 0 0.040899 -1.695731 1.065492 5 1 0 -0.987750 -2.372826 -0.716267 6 1 0 0.696199 1.606060 1.624893 7 6 0 -1.570643 -0.298827 -0.213577 8 6 0 -1.005212 0.924013 0.418312 9 16 0 1.421467 0.349609 -0.754141 10 8 0 0.624347 -0.794517 -1.223414 11 6 0 -2.743997 -0.335302 -0.859411 12 6 0 -1.568180 2.136799 0.310900 13 1 0 -3.391644 0.523370 -0.969768 14 1 0 -3.142176 -1.227572 -1.321484 15 1 0 -2.476411 2.328323 -0.239851 16 1 0 -1.165103 3.022531 0.777681 17 1 0 0.387245 -2.678443 1.369600 18 1 0 1.267900 -0.644330 2.509824 19 8 0 2.783800 0.372052 -0.321237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388156 0.000000 3 C 2.401247 2.755247 0.000000 4 C 1.412021 2.422777 1.388583 0.000000 5 H 3.398031 3.830855 1.091425 2.165928 0.000000 6 H 2.151458 1.091687 3.844136 3.412356 4.914087 7 C 2.861282 2.504020 1.488620 2.486851 2.212223 8 C 2.485756 1.477852 2.514693 2.894175 3.486648 9 S 2.754104 2.305273 2.951402 3.066015 3.635576 10 O 2.935994 2.873082 1.939783 2.528179 2.312383 11 C 4.170890 3.767798 2.458586 3.648516 2.693770 12 C 3.680263 2.460446 3.776535 4.224551 4.661404 13 H 4.872034 4.227867 3.468011 4.566075 3.772388 14 H 4.815052 4.637758 2.721075 4.006095 2.513850 15 H 4.593358 3.465819 4.231796 4.922782 4.954178 16 H 4.055829 2.731172 4.648948 4.878450 5.601179 17 H 2.170823 3.402290 2.160027 1.085430 2.516914 18 H 1.091939 2.157094 3.388031 2.167273 4.299224 19 O 3.152434 2.980495 4.018951 3.704356 4.681345 6 7 8 9 10 6 H 0.000000 7 C 3.485274 0.000000 8 C 2.194499 1.488063 0.000000 9 S 2.786483 3.108922 2.755604 0.000000 10 O 3.725693 2.466467 2.881679 1.471272 0.000000 11 C 4.666434 1.339848 2.498365 4.222709 3.418935 12 C 2.671268 2.491457 1.341388 3.642300 3.969119 13 H 4.961345 2.136323 2.789684 4.821070 4.234306 14 H 5.607471 2.135356 3.496116 4.861709 3.792605 15 H 3.750252 2.779033 2.137684 4.401506 4.509349 16 H 2.487691 3.489767 2.135063 4.022603 4.666516 17 H 4.303207 3.464440 3.977633 3.840441 3.213894 18 H 2.484794 3.948875 3.464269 3.415401 3.791277 19 O 3.109385 4.407135 3.899769 1.429637 2.614965 11 12 13 14 15 11 C 0.000000 12 C 2.977156 0.000000 13 H 1.081176 2.751051 0.000000 14 H 1.080835 4.057233 1.803257 0.000000 15 H 2.747791 1.079302 2.151344 3.775919 0.000000 16 H 4.055616 1.079294 3.775826 5.136019 1.799118 17 H 4.501497 5.303875 5.477613 4.669451 5.988202 18 H 5.248101 4.540187 5.931478 5.870934 5.515183 19 O 5.598796 4.738529 6.211247 6.219042 5.612792 16 17 18 19 16 H 0.000000 17 H 5.938119 0.000000 18 H 4.729239 2.492645 0.000000 19 O 4.881239 4.231775 3.368366 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571239 -0.384627 1.729214 2 6 0 0.205793 0.816528 1.137055 3 6 0 -0.679481 -1.553130 0.045086 4 6 0 0.120845 -1.604401 1.178670 5 1 0 -0.883494 -2.448533 -0.544695 6 1 0 0.624132 1.754649 1.506787 7 6 0 -1.560068 -0.374157 -0.179805 8 6 0 -1.049292 0.913837 0.362885 9 16 0 1.395981 0.373307 -0.786820 10 8 0 0.650867 -0.835824 -1.170810 11 6 0 -2.733473 -0.508865 -0.812394 12 6 0 -1.668686 2.089140 0.177586 13 1 0 -3.420958 0.309419 -0.975852 14 1 0 -3.091793 -1.448080 -1.209492 15 1 0 -2.587441 2.200400 -0.377755 16 1 0 -1.305148 3.022387 0.579788 17 1 0 0.514056 -2.546969 1.546243 18 1 0 1.304281 -0.401149 2.538353 19 8 0 2.757809 0.488200 -0.367194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585776 0.9435090 0.8595413 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8063836641 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002954 -0.000152 -0.001674 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644258966116E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115212 -0.000162354 -0.000029974 2 6 0.000038360 -0.000063437 -0.000207451 3 6 0.000086189 0.000093708 -0.000376559 4 6 0.000224239 0.000071299 0.000373619 5 1 -0.000149229 -0.000121378 0.000051769 6 1 -0.000017986 0.000010224 -0.000025200 7 6 -0.000157140 0.000072790 0.000027711 8 6 0.000046819 -0.000052303 0.000002640 9 16 0.000422883 0.000518528 0.000100585 10 8 -0.000299004 -0.000317320 -0.000030709 11 6 0.000025467 0.000012574 0.000012830 12 6 -0.000048047 -0.000018463 0.000049250 13 1 0.000001422 0.000003531 -0.000003551 14 1 -0.000001352 -0.000000630 0.000004033 15 1 0.000003689 -0.000000075 0.000005454 16 1 -0.000001880 -0.000004992 -0.000002249 17 1 -0.000015109 0.000005693 0.000012198 18 1 -0.000001710 -0.000002310 0.000006122 19 8 -0.000042399 -0.000045086 0.000029482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518528 RMS 0.000143799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473690 RMS 0.000070770 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03188 0.00408 0.00455 0.00967 0.01230 Eigenvalues --- 0.01497 0.01640 0.01791 0.01873 0.01938 Eigenvalues --- 0.02154 0.02339 0.02432 0.03070 0.03764 Eigenvalues --- 0.04345 0.04411 0.04530 0.05350 0.05795 Eigenvalues --- 0.06267 0.07543 0.08531 0.08585 0.09911 Eigenvalues --- 0.10394 0.10691 0.10704 0.10826 0.12764 Eigenvalues --- 0.14718 0.15113 0.17252 0.25910 0.26063 Eigenvalues --- 0.26776 0.26852 0.26945 0.27614 0.27937 Eigenvalues --- 0.28046 0.33502 0.35348 0.37067 0.39434 Eigenvalues --- 0.45146 0.51030 0.56028 0.62117 0.75476 Eigenvalues --- 0.76353 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D25 D30 1 0.73392 0.38558 -0.18854 0.18204 -0.17152 D26 D2 D5 D11 R15 1 0.15843 -0.15062 -0.13157 0.13001 -0.12052 RFO step: Lambda0=1.012339222D-06 Lambda=-4.48588560D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271524 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 0.00006 0.00000 -0.00024 -0.00024 2.62299 R2 2.66833 -0.00019 0.00000 0.00013 0.00013 2.66846 R3 2.06347 0.00000 0.00000 0.00006 0.00006 2.06352 R4 2.06299 -0.00001 0.00000 0.00003 0.00003 2.06302 R5 2.79274 -0.00001 0.00000 -0.00008 -0.00008 2.79266 R6 4.35634 -0.00003 0.00000 0.00007 0.00007 4.35641 R7 2.62404 0.00030 0.00000 -0.00016 -0.00016 2.62388 R8 2.06249 0.00010 0.00000 0.00018 0.00018 2.06267 R9 2.81308 0.00008 0.00000 -0.00014 -0.00014 2.81294 R10 3.66566 0.00000 0.00000 0.00678 0.00678 3.67244 R11 2.05117 -0.00001 0.00000 0.00002 0.00002 2.05118 R12 2.81203 -0.00004 0.00000 -0.00018 -0.00018 2.81186 R13 2.53195 -0.00003 0.00000 0.00001 0.00001 2.53196 R14 2.53486 -0.00001 0.00000 0.00000 0.00000 2.53486 R15 2.78030 0.00047 0.00000 0.00027 0.00027 2.78057 R16 2.70162 -0.00003 0.00000 0.00006 0.00006 2.70168 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R19 2.03958 -0.00001 0.00000 -0.00001 -0.00001 2.03958 R20 2.03957 -0.00001 0.00000 -0.00002 -0.00002 2.03955 A1 2.09115 0.00005 0.00000 -0.00003 -0.00003 2.09111 A2 2.10125 -0.00002 0.00000 0.00010 0.00010 2.10135 A3 2.08286 -0.00002 0.00000 -0.00008 -0.00008 2.08278 A4 2.09233 0.00000 0.00000 0.00031 0.00031 2.09265 A5 2.09904 -0.00002 0.00000 -0.00043 -0.00043 2.09860 A6 1.62454 0.00007 0.00000 0.00036 0.00036 1.62491 A7 2.03340 -0.00001 0.00000 -0.00026 -0.00026 2.03314 A8 1.82350 -0.00009 0.00000 -0.00175 -0.00175 1.82174 A9 1.58474 0.00009 0.00000 0.00240 0.00240 1.58715 A10 2.11599 0.00001 0.00000 -0.00023 -0.00023 2.11576 A11 2.08693 -0.00004 0.00000 0.00039 0.00039 2.08731 A12 1.70125 -0.00003 0.00000 -0.00091 -0.00091 1.70034 A13 2.04602 0.00001 0.00000 -0.00029 -0.00029 2.04573 A14 1.66378 0.00008 0.00000 0.00321 0.00321 1.66699 A15 1.58893 0.00004 0.00000 -0.00184 -0.00184 1.58709 A16 2.06036 -0.00003 0.00000 0.00012 0.00012 2.06049 A17 2.09736 0.00001 0.00000 -0.00012 -0.00011 2.09724 A18 2.11450 0.00002 0.00000 0.00003 0.00003 2.11453 A19 2.01237 -0.00004 0.00000 0.00001 0.00001 2.01238 A20 2.10570 0.00004 0.00000 0.00006 0.00006 2.10577 A21 2.16496 0.00000 0.00000 -0.00008 -0.00008 2.16488 A22 2.01038 0.00005 0.00000 0.00029 0.00028 2.01066 A23 2.12023 -0.00001 0.00000 -0.00019 -0.00019 2.12004 A24 2.15257 -0.00004 0.00000 -0.00010 -0.00010 2.15247 A25 1.68540 -0.00014 0.00000 -0.00165 -0.00166 1.68374 A26 1.80431 0.00002 0.00000 -0.00029 -0.00029 1.80402 A27 2.24602 0.00002 0.00000 -0.00102 -0.00103 2.24500 A28 2.08018 0.00005 0.00000 0.00115 0.00115 2.08133 A29 2.15575 0.00000 0.00000 0.00001 0.00001 2.15576 A30 2.15456 0.00000 0.00000 -0.00001 -0.00001 2.15455 A31 1.97287 0.00000 0.00000 0.00000 0.00000 1.97288 A32 2.15852 0.00000 0.00000 0.00000 0.00000 2.15852 A33 2.15389 0.00000 0.00000 0.00002 0.00002 2.15391 A34 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97069 D1 -3.04671 -0.00003 0.00000 -0.00056 -0.00057 -3.04727 D2 0.46787 0.00005 0.00000 0.00064 0.00064 0.46851 D3 -1.15051 -0.00010 0.00000 -0.00233 -0.00233 -1.15284 D4 -0.04093 -0.00001 0.00000 -0.00067 -0.00067 -0.04160 D5 -2.80954 0.00007 0.00000 0.00054 0.00054 -2.80901 D6 1.85526 -0.00008 0.00000 -0.00243 -0.00243 1.85283 D7 0.00378 -0.00001 0.00000 0.00014 0.00014 0.00392 D8 2.98868 0.00001 0.00000 0.00037 0.00037 2.98905 D9 -3.00343 -0.00003 0.00000 0.00022 0.00022 -3.00320 D10 -0.01853 -0.00001 0.00000 0.00046 0.00046 -0.01807 D11 -0.40775 -0.00006 0.00000 -0.00260 -0.00260 -0.41035 D12 2.73130 -0.00009 0.00000 -0.00432 -0.00432 2.72697 D13 3.09468 0.00002 0.00000 -0.00155 -0.00155 3.09312 D14 -0.04946 -0.00001 0.00000 -0.00328 -0.00328 -0.05274 D15 1.23345 0.00008 0.00000 -0.00079 -0.00079 1.23265 D16 -1.91069 0.00005 0.00000 -0.00251 -0.00251 -1.91321 D17 1.07423 0.00000 0.00000 0.00188 0.00188 1.07611 D18 -1.23635 0.00003 0.00000 0.00381 0.00381 -1.23254 D19 -3.08051 0.00000 0.00000 0.00194 0.00194 -3.07857 D20 0.89209 0.00004 0.00000 0.00387 0.00388 0.89597 D21 -1.02658 0.00001 0.00000 0.00212 0.00212 -1.02445 D22 2.94603 0.00005 0.00000 0.00406 0.00406 2.95008 D23 2.91413 0.00006 0.00000 0.00146 0.00146 2.91559 D24 -0.06915 0.00005 0.00000 0.00123 0.00123 -0.06792 D25 -0.51332 -0.00003 0.00000 0.00086 0.00086 -0.51246 D26 2.78658 -0.00005 0.00000 0.00064 0.00064 2.78722 D27 1.15309 -0.00001 0.00000 -0.00174 -0.00174 1.15135 D28 -1.83019 -0.00003 0.00000 -0.00196 -0.00196 -1.83216 D29 0.53979 0.00002 0.00000 -0.00284 -0.00284 0.53695 D30 -2.58399 0.00003 0.00000 -0.00272 -0.00272 -2.58671 D31 -2.87639 -0.00007 0.00000 -0.00340 -0.00340 -2.87980 D32 0.28302 -0.00006 0.00000 -0.00329 -0.00329 0.27973 D33 -1.19158 0.00003 0.00000 -0.00077 -0.00077 -1.19235 D34 1.96783 0.00004 0.00000 -0.00065 -0.00065 1.96718 D35 -0.90006 0.00001 0.00000 0.00230 0.00230 -0.89776 D36 -3.03836 -0.00001 0.00000 0.00202 0.00202 -3.03634 D37 1.19458 -0.00003 0.00000 0.00230 0.00231 1.19689 D38 -0.07962 0.00001 0.00000 0.00352 0.00352 -0.07610 D39 3.06457 0.00004 0.00000 0.00527 0.00527 3.06985 D40 3.04347 0.00000 0.00000 0.00340 0.00340 3.04687 D41 -0.09552 0.00003 0.00000 0.00515 0.00515 -0.09037 D42 3.11046 0.00000 0.00000 0.00029 0.00029 3.11075 D43 -0.02780 0.00000 0.00000 0.00009 0.00009 -0.02771 D44 -0.01169 0.00001 0.00000 0.00042 0.00042 -0.01127 D45 3.13323 0.00001 0.00000 0.00022 0.00022 3.13345 D46 -3.13751 0.00002 0.00000 0.00120 0.00120 -3.13631 D47 -0.00943 0.00002 0.00000 0.00138 0.00138 -0.00805 D48 0.00133 -0.00001 0.00000 -0.00066 -0.00066 0.00067 D49 3.12941 -0.00002 0.00000 -0.00049 -0.00049 3.12892 D50 -0.11225 0.00002 0.00000 -0.00215 -0.00215 -0.11440 D51 1.85980 -0.00008 0.00000 -0.00454 -0.00454 1.85526 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009575 0.001800 NO RMS Displacement 0.002715 0.001200 NO Predicted change in Energy=-1.736772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543653 -0.537506 1.699176 2 6 0 0.238959 0.716336 1.187648 3 6 0 -0.748571 -1.530661 -0.064381 4 6 0 0.040442 -1.695163 1.066247 5 1 0 -0.991121 -2.374555 -0.712785 6 1 0 0.697606 1.607110 1.621213 7 6 0 -1.570712 -0.298834 -0.214208 8 6 0 -1.005321 0.923839 0.417821 9 16 0 1.424602 0.349887 -0.755142 10 8 0 0.625311 -0.793024 -1.224134 11 6 0 -2.743183 -0.334678 -0.861691 12 6 0 -1.570442 2.135911 0.313662 13 1 0 -3.389812 0.524544 -0.973701 14 1 0 -3.141504 -1.226899 -1.323726 15 1 0 -2.480173 2.326908 -0.234784 16 1 0 -1.167685 3.021536 0.780897 17 1 0 0.386355 -2.677680 1.371503 18 1 0 1.269578 -0.642770 2.508094 19 8 0 2.786212 0.367982 -0.319661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388027 0.000000 3 C 2.401319 2.755320 0.000000 4 C 1.412087 2.422700 1.388497 0.000000 5 H 3.398210 3.831233 1.091520 2.165791 0.000000 6 H 2.151547 1.091702 3.844250 3.412456 4.914570 7 C 2.861563 2.504132 1.488543 2.486990 2.212041 8 C 2.485300 1.477810 2.514559 2.893656 3.486814 9 S 2.754490 2.305313 2.955722 3.068483 3.641441 10 O 2.935592 2.871259 1.943370 2.530173 2.318527 11 C 4.171627 3.767969 2.458568 3.649169 2.693139 12 C 3.679158 2.460280 3.776524 4.223560 4.661921 13 H 4.872819 4.228025 3.467980 4.566742 3.771813 14 H 4.815971 4.637962 2.721093 4.006997 2.512869 15 H 4.592231 3.465679 4.231822 4.921711 4.954746 16 H 4.054466 2.730942 4.648941 4.877320 5.601791 17 H 2.170820 3.402187 2.159971 1.085439 2.516661 18 H 1.091969 2.157063 3.388053 2.167309 4.299290 19 O 3.150346 2.980239 4.020535 3.703588 4.684474 6 7 8 9 10 6 H 0.000000 7 C 3.485206 0.000000 8 C 2.194305 1.487970 0.000000 9 S 2.784995 3.112130 2.758585 0.000000 10 O 3.723153 2.467122 2.881423 1.471416 0.000000 11 C 4.666303 1.339854 2.498235 4.224975 3.418801 12 C 2.670836 2.491310 1.341391 3.647261 3.970492 13 H 4.961100 2.136330 2.789546 4.822536 4.233192 14 H 5.607409 2.135351 3.495989 4.864038 3.793028 15 H 3.749816 2.778859 2.137682 4.407568 4.511853 16 H 2.487176 3.489631 2.135070 4.027044 4.667532 17 H 4.303331 3.464607 3.977086 3.842752 3.216576 18 H 2.485089 3.949236 3.463909 3.414397 3.790407 19 O 3.108810 4.408917 3.902381 1.429668 2.614479 11 12 13 14 15 11 C 0.000000 12 C 2.976673 0.000000 13 H 1.081174 2.750257 0.000000 14 H 1.080831 4.056817 1.803255 0.000000 15 H 2.747039 1.079298 2.149873 3.775274 0.000000 16 H 4.055177 1.079285 3.775107 5.135621 1.799095 17 H 4.502314 5.302711 5.478473 4.670633 5.986906 18 H 5.249059 4.538977 5.932574 5.872112 5.513891 19 O 5.600155 4.744165 6.212531 6.220097 5.619555 16 17 18 19 16 H 0.000000 17 H 5.936744 0.000000 18 H 4.727642 2.492545 0.000000 19 O 4.887318 4.230296 3.364223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571115 -0.381418 1.728782 2 6 0 0.205472 0.818302 1.134143 3 6 0 -0.680786 -1.553811 0.048137 4 6 0 0.120128 -1.602435 1.181316 5 1 0 -0.886239 -2.451082 -0.538472 6 1 0 0.623617 1.757450 1.501527 7 6 0 -1.560649 -0.375049 -0.180165 8 6 0 -1.050615 0.913592 0.361428 9 16 0 1.398374 0.373543 -0.787741 10 8 0 0.651674 -0.835206 -1.170405 11 6 0 -2.733009 -0.510409 -0.814560 12 6 0 -1.672612 2.087827 0.178067 13 1 0 -3.419852 0.307865 -0.980726 14 1 0 -3.090954 -1.450163 -1.210710 15 1 0 -2.592761 2.197644 -0.375242 16 1 0 -1.309903 3.021576 0.579826 17 1 0 0.513256 -2.544180 1.551104 18 1 0 1.304789 -0.396290 2.537422 19 8 0 2.759551 0.485318 -0.365066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592114 0.9423981 0.8588699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7691798829 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 0.000214 -0.000130 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644077938739E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014065 0.000003471 0.000010652 2 6 0.000014429 -0.000006811 -0.000013238 3 6 -0.000030360 0.000027729 -0.000013560 4 6 0.000048267 -0.000000992 0.000036370 5 1 0.000004826 -0.000004982 -0.000003440 6 1 -0.000002641 0.000002665 0.000000498 7 6 -0.000022643 0.000006085 0.000007664 8 6 0.000009654 -0.000004747 -0.000009193 9 16 0.000027823 0.000032214 0.000048565 10 8 -0.000022897 -0.000063406 -0.000057266 11 6 0.000001332 -0.000000565 -0.000017921 12 6 -0.000012310 0.000007098 0.000018962 13 1 -0.000001159 0.000000573 -0.000001294 14 1 -0.000001022 0.000000403 0.000000443 15 1 -0.000000639 0.000001077 0.000000889 16 1 -0.000000249 -0.000000128 -0.000001109 17 1 0.000003054 0.000000695 -0.000001140 18 1 -0.000000877 -0.000001776 -0.000000784 19 8 -0.000000524 0.000001396 -0.000005097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063406 RMS 0.000018776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058888 RMS 0.000010190 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03088 0.00235 0.00374 0.00965 0.01234 Eigenvalues --- 0.01508 0.01637 0.01793 0.01871 0.01938 Eigenvalues --- 0.02155 0.02338 0.02430 0.03131 0.03777 Eigenvalues --- 0.04353 0.04418 0.04552 0.05356 0.05848 Eigenvalues --- 0.06285 0.07543 0.08531 0.08585 0.09904 Eigenvalues --- 0.10398 0.10691 0.10703 0.10826 0.12767 Eigenvalues --- 0.14721 0.15114 0.17252 0.25909 0.26065 Eigenvalues --- 0.26777 0.26852 0.26945 0.27615 0.27937 Eigenvalues --- 0.28046 0.33507 0.35362 0.37102 0.39447 Eigenvalues --- 0.45139 0.51030 0.56014 0.62122 0.75477 Eigenvalues --- 0.76351 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D25 D30 1 0.73532 0.38876 -0.18452 0.18162 -0.16711 D26 D2 D11 D5 R15 1 0.15640 -0.15177 0.13481 -0.13147 -0.11643 RFO step: Lambda0=1.902320980D-09 Lambda=-3.32441010D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194679 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00000 0.00000 0.00000 0.00000 2.62299 R2 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66842 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.06302 0.00000 0.00000 0.00002 0.00002 2.06303 R5 2.79266 0.00001 0.00000 0.00006 0.00006 2.79272 R6 4.35641 0.00000 0.00000 -0.00054 -0.00054 4.35587 R7 2.62388 0.00005 0.00000 0.00005 0.00005 2.62393 R8 2.06267 0.00000 0.00000 0.00003 0.00003 2.06270 R9 2.81294 0.00002 0.00000 0.00001 0.00001 2.81295 R10 3.67244 0.00001 0.00000 0.00038 0.00038 3.67282 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.81186 0.00001 0.00000 0.00002 0.00002 2.81188 R13 2.53196 0.00001 0.00000 0.00002 0.00002 2.53198 R14 2.53486 0.00001 0.00000 0.00000 0.00000 2.53486 R15 2.78057 0.00006 0.00000 0.00010 0.00010 2.78067 R16 2.70168 0.00000 0.00000 0.00005 0.00005 2.70173 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R19 2.03958 0.00000 0.00000 0.00001 0.00001 2.03958 R20 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09111 0.00000 0.00000 -0.00012 -0.00012 2.09100 A2 2.10135 0.00000 0.00000 0.00007 0.00007 2.10142 A3 2.08278 0.00000 0.00000 0.00003 0.00003 2.08282 A4 2.09265 0.00000 0.00000 0.00010 0.00010 2.09275 A5 2.09860 0.00001 0.00000 -0.00029 -0.00029 2.09831 A6 1.62491 0.00000 0.00000 -0.00021 -0.00021 1.62470 A7 2.03314 0.00000 0.00000 -0.00007 -0.00007 2.03307 A8 1.82174 0.00000 0.00000 -0.00007 -0.00007 1.82167 A9 1.58715 0.00001 0.00000 0.00099 0.00099 1.58814 A10 2.11576 0.00000 0.00000 -0.00014 -0.00014 2.11562 A11 2.08731 0.00000 0.00000 0.00023 0.00023 2.08754 A12 1.70034 0.00000 0.00000 0.00012 0.00012 1.70046 A13 2.04573 0.00000 0.00000 0.00002 0.00002 2.04575 A14 1.66699 -0.00001 0.00000 -0.00036 -0.00036 1.66663 A15 1.58709 0.00002 0.00000 -0.00016 -0.00016 1.58693 A16 2.06049 0.00000 0.00000 0.00006 0.00006 2.06054 A17 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A18 2.11453 0.00000 0.00000 -0.00005 -0.00005 2.11448 A19 2.01238 -0.00001 0.00000 -0.00005 -0.00005 2.01233 A20 2.10577 0.00000 0.00000 0.00003 0.00003 2.10580 A21 2.16488 0.00001 0.00000 0.00003 0.00003 2.16491 A22 2.01066 0.00001 0.00000 0.00006 0.00006 2.01072 A23 2.12004 -0.00001 0.00000 -0.00012 -0.00012 2.11992 A24 2.15247 0.00000 0.00000 0.00006 0.00006 2.15253 A25 1.68374 0.00001 0.00000 0.00057 0.00057 1.68431 A26 1.80402 0.00000 0.00000 -0.00004 -0.00004 1.80398 A27 2.24500 0.00000 0.00000 -0.00025 -0.00025 2.24474 A28 2.08133 -0.00003 0.00000 -0.00075 -0.00075 2.08057 A29 2.15576 0.00000 0.00000 0.00002 0.00002 2.15578 A30 2.15455 0.00000 0.00000 -0.00002 -0.00002 2.15453 A31 1.97288 0.00000 0.00000 0.00000 0.00000 1.97288 A32 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A33 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A34 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 D1 -3.04727 0.00000 0.00000 0.00014 0.00014 -3.04713 D2 0.46851 0.00001 0.00000 0.00095 0.00095 0.46946 D3 -1.15284 0.00000 0.00000 -0.00005 -0.00005 -1.15289 D4 -0.04160 0.00000 0.00000 -0.00001 -0.00001 -0.04161 D5 -2.80901 0.00000 0.00000 0.00080 0.00080 -2.80820 D6 1.85283 0.00000 0.00000 -0.00020 -0.00020 1.85263 D7 0.00392 0.00000 0.00000 0.00004 0.00004 0.00396 D8 2.98905 0.00000 0.00000 0.00005 0.00005 2.98910 D9 -3.00320 0.00000 0.00000 0.00018 0.00018 -3.00302 D10 -0.01807 0.00000 0.00000 0.00019 0.00019 -0.01788 D11 -0.41035 -0.00001 0.00000 -0.00231 -0.00231 -0.41266 D12 2.72697 -0.00001 0.00000 -0.00318 -0.00318 2.72380 D13 3.09312 0.00000 0.00000 -0.00157 -0.00157 3.09156 D14 -0.05274 0.00000 0.00000 -0.00243 -0.00243 -0.05517 D15 1.23265 0.00000 0.00000 -0.00199 -0.00199 1.23066 D16 -1.91321 -0.00001 0.00000 -0.00286 -0.00286 -1.91607 D17 1.07611 0.00001 0.00000 0.00043 0.00043 1.07654 D18 -1.23254 0.00000 0.00000 0.00048 0.00048 -1.23206 D19 -3.07857 0.00001 0.00000 0.00046 0.00046 -3.07811 D20 0.89597 0.00000 0.00000 0.00051 0.00051 0.89647 D21 -1.02445 0.00001 0.00000 0.00067 0.00067 -1.02379 D22 2.95008 0.00000 0.00000 0.00071 0.00071 2.95080 D23 2.91559 0.00000 0.00000 -0.00020 -0.00020 2.91539 D24 -0.06792 0.00000 0.00000 -0.00021 -0.00021 -0.06813 D25 -0.51246 0.00000 0.00000 0.00026 0.00026 -0.51220 D26 2.78722 0.00000 0.00000 0.00025 0.00025 2.78747 D27 1.15135 0.00002 0.00000 0.00019 0.00019 1.15154 D28 -1.83216 0.00002 0.00000 0.00018 0.00018 -1.83198 D29 0.53695 0.00000 0.00000 -0.00168 -0.00168 0.53527 D30 -2.58671 0.00000 0.00000 -0.00216 -0.00216 -2.58886 D31 -2.87980 0.00000 0.00000 -0.00126 -0.00126 -2.88106 D32 0.27973 -0.00001 0.00000 -0.00174 -0.00174 0.27799 D33 -1.19235 -0.00001 0.00000 -0.00175 -0.00175 -1.19409 D34 1.96718 -0.00001 0.00000 -0.00223 -0.00223 1.96495 D35 -0.89776 0.00000 0.00000 0.00028 0.00028 -0.89748 D36 -3.03634 0.00000 0.00000 0.00048 0.00048 -3.03586 D37 1.19689 0.00000 0.00000 0.00050 0.00050 1.19739 D38 -0.07610 0.00000 0.00000 0.00255 0.00255 -0.07355 D39 3.06985 0.00001 0.00000 0.00343 0.00343 3.07328 D40 3.04687 0.00000 0.00000 0.00305 0.00305 3.04992 D41 -0.09037 0.00001 0.00000 0.00393 0.00393 -0.08643 D42 3.11075 0.00000 0.00000 0.00049 0.00049 3.11124 D43 -0.02771 0.00000 0.00000 0.00047 0.00047 -0.02724 D44 -0.01127 0.00000 0.00000 -0.00003 -0.00003 -0.01130 D45 3.13345 0.00000 0.00000 -0.00005 -0.00005 3.13339 D46 -3.13631 0.00000 0.00000 0.00066 0.00066 -3.13564 D47 -0.00805 0.00000 0.00000 0.00075 0.00075 -0.00730 D48 0.00067 0.00000 0.00000 -0.00027 -0.00027 0.00039 D49 3.12892 0.00000 0.00000 -0.00019 -0.00019 3.12873 D50 -0.11440 0.00000 0.00000 -0.00036 -0.00036 -0.11476 D51 1.85526 0.00001 0.00000 -0.00001 -0.00001 1.85525 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007609 0.001800 NO RMS Displacement 0.001947 0.001200 NO Predicted change in Energy=-1.652706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544197 -0.536571 1.698978 2 6 0 0.239713 0.716928 1.186491 3 6 0 -0.748942 -1.530630 -0.063461 4 6 0 0.040358 -1.694502 1.067090 5 1 0 -0.991752 -2.375037 -0.711128 6 1 0 0.698818 1.607990 1.618997 7 6 0 -1.570551 -0.298588 -0.214503 8 6 0 -1.005475 0.924020 0.417959 9 16 0 1.424678 0.348122 -0.755929 10 8 0 0.624937 -0.794666 -1.224614 11 6 0 -2.742029 -0.334072 -0.863821 12 6 0 -1.572070 2.135604 0.316145 13 1 0 -3.388055 0.525428 -0.977167 14 1 0 -3.140053 -1.226263 -1.326174 15 1 0 -2.482796 2.326305 -0.230758 16 1 0 -1.169574 3.021094 0.783863 17 1 0 0.385978 -2.676920 1.373002 18 1 0 1.270446 -0.641456 2.507649 19 8 0 2.786366 0.365495 -0.320573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388025 0.000000 3 C 2.401365 2.755238 0.000000 4 C 1.412069 2.422600 1.388522 0.000000 5 H 3.398192 3.831150 1.091536 2.165742 0.000000 6 H 2.151615 1.091710 3.844166 3.412422 4.914470 7 C 2.861853 2.504219 1.488550 2.487183 2.212076 8 C 2.485119 1.477843 2.514534 2.893405 3.486947 9 S 2.753996 2.305029 2.955309 3.067907 3.640980 10 O 2.936072 2.871713 1.943570 2.530483 2.318388 11 C 4.172317 3.768178 2.458602 3.649776 2.693014 12 C 3.678496 2.460224 3.776627 4.222979 4.662396 13 H 4.873623 4.228332 3.468019 4.567395 3.771703 14 H 4.816733 4.638134 2.721120 4.007739 2.512600 15 H 4.591582 3.465651 4.232043 4.921138 4.955460 16 H 4.053570 2.730820 4.648988 4.876576 5.602218 17 H 2.170804 3.402115 2.159965 1.085441 2.516520 18 H 1.091965 2.157099 3.388092 2.167310 4.299229 19 O 3.149544 2.979965 4.019926 3.702669 4.683719 6 7 8 9 10 6 H 0.000000 7 C 3.485226 0.000000 8 C 2.194293 1.487982 0.000000 9 S 2.784675 3.111715 2.759586 0.000000 10 O 3.723484 2.467100 2.882737 1.471467 0.000000 11 C 4.666414 1.339864 2.498275 4.223563 3.417423 12 C 2.670717 2.491361 1.341392 3.650334 3.973319 13 H 4.961304 2.136348 2.789613 4.821078 4.231783 14 H 5.607490 2.135352 3.496018 4.862164 3.791008 15 H 3.749697 2.778942 2.137689 4.411050 4.515109 16 H 2.487006 3.489672 2.135072 4.030619 4.670576 17 H 4.303352 3.464771 3.976810 3.842151 3.216767 18 H 2.485250 3.949549 3.463717 3.413795 3.790771 19 O 3.108631 4.408513 3.903260 1.429696 2.614391 11 12 13 14 15 11 C 0.000000 12 C 2.976646 0.000000 13 H 1.081174 2.750113 0.000000 14 H 1.080832 4.056837 1.803256 0.000000 15 H 2.746921 1.079301 2.149367 3.775270 0.000000 16 H 4.055196 1.079285 3.775081 5.135668 1.799094 17 H 4.502971 5.302008 5.479202 4.671493 5.986165 18 H 5.249882 4.538133 5.933566 5.873049 5.513012 19 O 5.598899 4.747069 6.211294 6.218309 5.622892 16 17 18 19 16 H 0.000000 17 H 5.935840 0.000000 18 H 4.726458 2.492554 0.000000 19 O 4.890956 4.229226 3.363154 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571777 -0.374804 1.729762 2 6 0 0.204954 0.822513 1.131024 3 6 0 -0.679264 -1.553975 0.053157 4 6 0 0.121787 -1.598025 1.186458 5 1 0 -0.883738 -2.453488 -0.530382 6 1 0 0.622310 1.763364 1.494955 7 6 0 -1.560042 -0.376754 -0.179570 8 6 0 -1.052010 0.913874 0.359198 9 16 0 1.398152 0.371905 -0.788973 10 8 0 0.652565 -0.838639 -1.168315 11 6 0 -2.731167 -0.514945 -0.815657 12 6 0 -1.676880 2.086466 0.175082 13 1 0 -3.418419 0.302249 -0.985407 14 1 0 -3.087583 -1.456146 -1.209745 15 1 0 -2.598048 2.193470 -0.377085 16 1 0 -1.315649 3.021592 0.574967 17 1 0 0.515734 -2.538186 1.559396 18 1 0 1.305645 -0.386289 2.538275 19 8 0 2.759234 0.485747 -0.366451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591275 0.9421697 0.8589426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7642805202 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001416 0.000035 -0.000488 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644064553921E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001802 -0.000024037 0.000006153 2 6 -0.000008699 0.000010504 -0.000020749 3 6 -0.000018005 0.000013516 -0.000026493 4 6 0.000019409 -0.000005034 0.000019108 5 1 -0.000008185 -0.000001735 0.000004074 6 1 0.000002253 -0.000002784 0.000001383 7 6 0.000014010 0.000003575 0.000004064 8 6 -0.000004213 -0.000009583 0.000001696 9 16 0.000028561 0.000049809 0.000004317 10 8 -0.000036029 -0.000037222 0.000017426 11 6 0.000003954 -0.000001381 -0.000005219 12 6 0.000003228 0.000000879 -0.000004709 13 1 -0.000000510 0.000000369 -0.000000112 14 1 -0.000000287 -0.000000020 -0.000000195 15 1 0.000000044 0.000000507 -0.000000394 16 1 0.000000107 -0.000000160 0.000000033 17 1 0.000001489 -0.000000567 0.000000216 18 1 0.000001821 -0.000001168 -0.000000209 19 8 -0.000000750 0.000004532 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049809 RMS 0.000013286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042549 RMS 0.000007357 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03066 0.00148 0.00398 0.00965 0.01253 Eigenvalues --- 0.01539 0.01636 0.01794 0.01875 0.01938 Eigenvalues --- 0.02157 0.02333 0.02431 0.03125 0.03779 Eigenvalues --- 0.04365 0.04422 0.04576 0.05361 0.05876 Eigenvalues --- 0.06304 0.07543 0.08531 0.08585 0.09893 Eigenvalues --- 0.10399 0.10692 0.10703 0.10826 0.12766 Eigenvalues --- 0.14723 0.15115 0.17250 0.25909 0.26065 Eigenvalues --- 0.26777 0.26852 0.26945 0.27615 0.27937 Eigenvalues --- 0.28046 0.33501 0.35357 0.37048 0.39436 Eigenvalues --- 0.45116 0.51030 0.56001 0.62075 0.75477 Eigenvalues --- 0.76351 Eigenvectors required to have negative eigenvalues: R10 R6 D25 D29 D30 1 0.73622 0.39017 0.17931 -0.17680 -0.15677 D2 D26 D11 D5 D12 1 -0.15504 0.15471 0.14339 -0.13377 0.12673 RFO step: Lambda0=8.520602519D-09 Lambda=-9.33272044D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076489 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00002 0.00000 -0.00001 -0.00001 2.62298 R2 2.66842 -0.00001 0.00000 0.00000 0.00000 2.66842 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79272 0.00000 0.00000 -0.00002 -0.00002 2.79270 R6 4.35587 -0.00001 0.00000 0.00006 0.00006 4.35593 R7 2.62393 0.00002 0.00000 -0.00002 -0.00002 2.62391 R8 2.06270 0.00000 0.00000 0.00001 0.00001 2.06272 R9 2.81295 -0.00001 0.00000 -0.00005 -0.00005 2.81291 R10 3.67282 -0.00002 0.00000 -0.00001 -0.00001 3.67281 R11 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R12 2.81188 -0.00001 0.00000 -0.00003 -0.00003 2.81185 R13 2.53198 0.00000 0.00000 0.00002 0.00002 2.53199 R14 2.53486 0.00000 0.00000 0.00000 0.00000 2.53486 R15 2.78067 0.00004 0.00000 0.00008 0.00008 2.78075 R16 2.70173 0.00000 0.00000 -0.00003 -0.00003 2.70171 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08282 0.00000 0.00000 -0.00002 -0.00002 2.08280 A4 2.09275 0.00000 0.00000 -0.00006 -0.00006 2.09269 A5 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A6 1.62470 0.00001 0.00000 0.00031 0.00031 1.62500 A7 2.03307 0.00000 0.00000 0.00005 0.00005 2.03311 A8 1.82167 -0.00001 0.00000 -0.00020 -0.00020 1.82147 A9 1.58814 0.00000 0.00000 -0.00007 -0.00007 1.58807 A10 2.11562 0.00000 0.00000 -0.00006 -0.00006 2.11556 A11 2.08754 0.00001 0.00000 0.00020 0.00020 2.08774 A12 1.70046 0.00000 0.00000 -0.00025 -0.00025 1.70021 A13 2.04575 0.00000 0.00000 -0.00006 -0.00006 2.04569 A14 1.66663 0.00001 0.00000 0.00026 0.00026 1.66689 A15 1.58693 -0.00001 0.00000 -0.00026 -0.00026 1.58666 A16 2.06054 -0.00001 0.00000 -0.00004 -0.00004 2.06051 A17 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A18 2.11448 0.00000 0.00000 0.00002 0.00002 2.11449 A19 2.01233 0.00000 0.00000 0.00005 0.00005 2.01238 A20 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A21 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16490 A22 2.01072 0.00000 0.00000 -0.00001 -0.00001 2.01071 A23 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A24 2.15253 0.00000 0.00000 0.00002 0.00002 2.15255 A25 1.68431 -0.00002 0.00000 -0.00034 -0.00034 1.68397 A26 1.80398 0.00001 0.00000 -0.00002 -0.00002 1.80396 A27 2.24474 0.00001 0.00000 0.00011 0.00011 2.24485 A28 2.08057 0.00001 0.00000 0.00044 0.00044 2.08102 A29 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A30 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A31 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A32 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A33 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -3.04713 0.00000 0.00000 -0.00008 -0.00008 -3.04721 D2 0.46946 0.00000 0.00000 -0.00004 -0.00004 0.46942 D3 -1.15289 -0.00001 0.00000 -0.00014 -0.00014 -1.15303 D4 -0.04161 0.00000 0.00000 -0.00009 -0.00009 -0.04170 D5 -2.80820 0.00000 0.00000 -0.00005 -0.00005 -2.80826 D6 1.85263 0.00000 0.00000 -0.00016 -0.00016 1.85248 D7 0.00396 0.00000 0.00000 0.00018 0.00018 0.00415 D8 2.98910 0.00000 0.00000 0.00012 0.00012 2.98922 D9 -3.00302 0.00000 0.00000 0.00020 0.00020 -3.00282 D10 -0.01788 0.00000 0.00000 0.00014 0.00014 -0.01774 D11 -0.41266 0.00000 0.00000 -0.00060 -0.00060 -0.41326 D12 2.72380 0.00000 0.00000 -0.00059 -0.00059 2.72320 D13 3.09156 0.00000 0.00000 -0.00054 -0.00054 3.09101 D14 -0.05517 0.00000 0.00000 -0.00054 -0.00054 -0.05570 D15 1.23066 0.00001 0.00000 -0.00028 -0.00028 1.23037 D16 -1.91607 0.00001 0.00000 -0.00028 -0.00028 -1.91634 D17 1.07654 0.00000 0.00000 -0.00078 -0.00078 1.07577 D18 -1.23206 0.00000 0.00000 -0.00074 -0.00074 -1.23280 D19 -3.07811 0.00000 0.00000 -0.00079 -0.00079 -3.07890 D20 0.89647 0.00000 0.00000 -0.00075 -0.00075 0.89572 D21 -1.02379 0.00000 0.00000 -0.00079 -0.00079 -1.02457 D22 2.95080 0.00000 0.00000 -0.00075 -0.00075 2.95004 D23 2.91539 0.00000 0.00000 0.00000 0.00000 2.91539 D24 -0.06813 0.00000 0.00000 0.00006 0.00006 -0.06807 D25 -0.51220 0.00001 0.00000 0.00028 0.00028 -0.51192 D26 2.78747 0.00000 0.00000 0.00034 0.00034 2.78781 D27 1.15154 0.00000 0.00000 -0.00014 -0.00014 1.15140 D28 -1.83198 -0.00001 0.00000 -0.00008 -0.00008 -1.83205 D29 0.53527 -0.00001 0.00000 -0.00090 -0.00090 0.53437 D30 -2.58886 -0.00001 0.00000 -0.00114 -0.00114 -2.59001 D31 -2.88106 0.00000 0.00000 -0.00064 -0.00064 -2.88170 D32 0.27799 0.00000 0.00000 -0.00088 -0.00088 0.27711 D33 -1.19409 0.00000 0.00000 -0.00048 -0.00048 -1.19458 D34 1.96495 0.00000 0.00000 -0.00073 -0.00073 1.96423 D35 -0.89748 -0.00001 0.00000 -0.00096 -0.00096 -0.89844 D36 -3.03586 -0.00001 0.00000 -0.00090 -0.00090 -3.03676 D37 1.19739 0.00000 0.00000 -0.00083 -0.00083 1.19656 D38 -0.07355 0.00000 0.00000 0.00102 0.00102 -0.07253 D39 3.07328 0.00000 0.00000 0.00102 0.00102 3.07430 D40 3.04992 0.00000 0.00000 0.00128 0.00128 3.05120 D41 -0.08643 0.00000 0.00000 0.00127 0.00127 -0.08516 D42 3.11124 0.00000 0.00000 0.00019 0.00019 3.11143 D43 -0.02724 0.00000 0.00000 0.00019 0.00019 -0.02705 D44 -0.01130 0.00000 0.00000 -0.00008 -0.00008 -0.01139 D45 3.13339 0.00000 0.00000 -0.00008 -0.00008 3.13332 D46 -3.13564 0.00000 0.00000 0.00006 0.00006 -3.13558 D47 -0.00730 0.00000 0.00000 0.00003 0.00003 -0.00727 D48 0.00039 0.00000 0.00000 0.00007 0.00007 0.00046 D49 3.12873 0.00000 0.00000 0.00004 0.00004 3.12877 D50 -0.11476 0.00001 0.00000 0.00104 0.00104 -0.11373 D51 1.85525 0.00000 0.00000 0.00075 0.00075 1.85600 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002926 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-4.240251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544393 -0.536565 1.699016 2 6 0 0.239909 0.716850 1.186336 3 6 0 -0.749336 -1.530852 -0.062816 4 6 0 0.040160 -1.694586 1.067608 5 1 0 -0.992455 -2.375435 -0.710148 6 1 0 0.699284 1.607919 1.618549 7 6 0 -1.570489 -0.298612 -0.214468 8 6 0 -1.005496 0.923925 0.418171 9 16 0 1.424217 0.348154 -0.756542 10 8 0 0.624729 -0.795351 -1.224038 11 6 0 -2.741465 -0.333807 -0.864725 12 6 0 -1.572320 2.135442 0.316826 13 1 0 -3.387121 0.525887 -0.978715 14 1 0 -3.139413 -1.225935 -1.327264 15 1 0 -2.483240 2.326141 -0.229750 16 1 0 -1.169830 3.020873 0.784663 17 1 0 0.385659 -2.676984 1.373715 18 1 0 1.270932 -0.641365 2.507440 19 8 0 2.786076 0.366583 -0.321809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.401331 2.755204 0.000000 4 C 1.412069 2.422606 1.388514 0.000000 5 H 3.398148 3.831136 1.091543 2.165702 0.000000 6 H 2.151576 1.091712 3.844134 3.412406 4.914460 7 C 2.861952 2.504188 1.488525 2.487299 2.212017 8 C 2.485106 1.477833 2.514537 2.893400 3.486983 9 S 2.754376 2.305059 2.955715 3.068538 3.641483 10 O 2.935587 2.871366 1.943567 2.530215 2.318627 11 C 4.172618 3.768199 2.458568 3.650078 2.692801 12 C 3.678390 2.460208 3.776658 4.222900 4.662503 13 H 4.873998 4.228387 3.467990 4.567734 3.771502 14 H 4.817056 4.638148 2.721080 4.008084 2.512293 15 H 4.591491 3.465640 4.232102 4.921070 4.955607 16 H 4.053390 2.730792 4.649004 4.876442 5.602327 17 H 2.170808 3.402127 2.159966 1.085439 2.516468 18 H 1.091966 2.157098 3.388050 2.167300 4.299161 19 O 3.150326 2.979959 4.020755 3.703910 4.684737 6 7 8 9 10 6 H 0.000000 7 C 3.485208 0.000000 8 C 2.194317 1.487967 0.000000 9 S 2.784527 3.111337 2.759523 0.000000 10 O 3.723112 2.466772 2.882776 1.471509 0.000000 11 C 4.666444 1.339872 2.498260 4.222521 3.416635 12 C 2.670758 2.491364 1.341393 3.650445 3.973769 13 H 4.961378 2.136357 2.789599 4.819743 4.230933 14 H 5.607507 2.135361 3.496004 4.861091 3.790096 15 H 3.749735 2.778970 2.137695 4.411141 4.515728 16 H 2.487045 3.489666 2.135068 4.030859 4.671070 17 H 4.303335 3.464895 3.976798 3.842923 3.216522 18 H 2.485193 3.949676 3.463712 3.414121 3.790147 19 O 3.108151 4.408363 3.903104 1.429682 2.614484 11 12 13 14 15 11 C 0.000000 12 C 2.976601 0.000000 13 H 1.081175 2.750018 0.000000 14 H 1.080832 4.056805 1.803254 0.000000 15 H 2.746852 1.079299 2.149154 3.775228 0.000000 16 H 4.055169 1.079286 3.775028 5.135647 1.799092 17 H 4.503332 5.301900 5.479615 4.671934 5.986063 18 H 5.250278 4.538010 5.934072 5.873484 5.512904 19 O 5.598126 4.746823 6.210093 6.217594 5.622636 16 17 18 19 16 H 0.000000 17 H 5.935664 0.000000 18 H 4.726232 2.492546 0.000000 19 O 4.890678 4.230851 3.363966 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571743 -0.375394 1.729876 2 6 0 0.205182 0.822058 1.131256 3 6 0 -0.679746 -1.554099 0.053325 4 6 0 0.121297 -1.598463 1.186609 5 1 0 -0.884539 -2.453573 -0.530174 6 1 0 0.622868 1.762739 1.495250 7 6 0 -1.559889 -0.376515 -0.179814 8 6 0 -1.051855 0.913819 0.359616 9 16 0 1.397978 0.371926 -0.789139 10 8 0 0.652588 -0.839021 -1.167741 11 6 0 -2.730440 -0.514114 -0.817100 12 6 0 -1.676764 2.086505 0.176228 13 1 0 -3.417199 0.303387 -0.987375 14 1 0 -3.086843 -1.455094 -1.211727 15 1 0 -2.598019 2.193811 -0.375732 16 1 0 -1.315480 3.021410 0.576583 17 1 0 0.514938 -2.538762 1.559519 18 1 0 1.305759 -0.387142 2.538252 19 8 0 2.759122 0.486475 -0.367053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587202 0.9422288 0.8590340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7638008566 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 0.000018 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644062974078E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010368 -0.000018677 0.000002657 2 6 0.000000817 0.000021535 -0.000009470 3 6 0.000001633 0.000004384 -0.000025514 4 6 0.000013835 0.000001841 0.000021993 5 1 -0.000003674 -0.000001158 0.000002190 6 1 -0.000002632 0.000001213 0.000002027 7 6 -0.000009505 0.000003076 0.000004485 8 6 -0.000002728 -0.000001124 0.000002743 9 16 -0.000015814 -0.000010615 0.000025670 10 8 0.000002371 -0.000001954 -0.000024059 11 6 -0.000000096 -0.000000686 0.000000328 12 6 0.000002673 0.000001192 -0.000004141 13 1 0.000000153 0.000000231 -0.000000633 14 1 -0.000000135 0.000000007 0.000000077 15 1 0.000000096 0.000000202 -0.000000400 16 1 -0.000000088 -0.000000054 0.000000255 17 1 -0.000000691 -0.000001055 0.000001180 18 1 -0.000000468 0.000000426 0.000000966 19 8 0.000003884 0.000001216 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025670 RMS 0.000008579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025486 RMS 0.000004716 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03030 0.00043 0.00429 0.00965 0.01209 Eigenvalues --- 0.01574 0.01638 0.01793 0.01874 0.01938 Eigenvalues --- 0.02163 0.02337 0.02432 0.03129 0.03782 Eigenvalues --- 0.04380 0.04432 0.04692 0.05371 0.05951 Eigenvalues --- 0.06366 0.07543 0.08531 0.08586 0.09894 Eigenvalues --- 0.10401 0.10692 0.10703 0.10826 0.12773 Eigenvalues --- 0.14724 0.15115 0.17251 0.25909 0.26065 Eigenvalues --- 0.26776 0.26852 0.26945 0.27615 0.27937 Eigenvalues --- 0.28045 0.33502 0.35353 0.37011 0.39432 Eigenvalues --- 0.45117 0.51029 0.55999 0.62051 0.75477 Eigenvalues --- 0.76351 Eigenvectors required to have negative eigenvalues: R10 R6 D25 D29 D2 1 0.74177 0.38455 0.17837 -0.17006 -0.15451 D26 D11 D30 D5 D12 1 0.15399 0.14865 -0.14752 -0.13414 0.13270 RFO step: Lambda0=1.076139967D-09 Lambda=-2.97240752D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035947 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00002 0.00000 0.00002 0.00002 2.62300 R2 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 4.35593 -0.00001 0.00000 -0.00001 -0.00001 4.35592 R7 2.62391 0.00003 0.00000 0.00002 0.00002 2.62393 R8 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R9 2.81291 0.00001 0.00000 0.00001 0.00001 2.81291 R10 3.67281 0.00000 0.00000 0.00015 0.00015 3.67296 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R12 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R15 2.78075 0.00000 0.00000 -0.00002 -0.00002 2.78073 R16 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09831 0.00000 0.00000 0.00006 0.00006 2.09837 A6 1.62500 -0.00001 0.00000 -0.00014 -0.00014 1.62486 A7 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A8 1.82147 0.00001 0.00000 0.00013 0.00013 1.82160 A9 1.58807 0.00000 0.00000 -0.00009 -0.00009 1.58799 A10 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A11 2.08774 0.00000 0.00000 -0.00005 -0.00005 2.08770 A12 1.70021 0.00000 0.00000 0.00007 0.00007 1.70028 A13 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A14 1.66689 0.00000 0.00000 0.00000 0.00000 1.66689 A15 1.58666 0.00000 0.00000 0.00005 0.00005 1.58671 A16 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A17 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A18 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11449 A19 2.01238 0.00000 0.00000 0.00000 -0.00001 2.01237 A20 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A21 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A22 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A23 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A24 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A25 1.68397 0.00002 0.00000 0.00017 0.00017 1.68414 A26 1.80396 0.00000 0.00000 0.00005 0.00005 1.80400 A27 2.24485 0.00000 0.00000 0.00001 0.00001 2.24486 A28 2.08102 -0.00002 0.00000 -0.00023 -0.00023 2.08079 A29 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A30 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A31 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A32 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A33 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -3.04721 0.00000 0.00000 -0.00003 -0.00003 -3.04724 D2 0.46942 0.00000 0.00000 -0.00014 -0.00014 0.46928 D3 -1.15303 0.00000 0.00000 0.00004 0.00004 -1.15300 D4 -0.04170 0.00000 0.00000 0.00001 0.00001 -0.04169 D5 -2.80826 0.00000 0.00000 -0.00010 -0.00010 -2.80836 D6 1.85248 0.00000 0.00000 0.00008 0.00008 1.85256 D7 0.00415 0.00000 0.00000 -0.00008 -0.00008 0.00407 D8 2.98922 0.00000 0.00000 -0.00002 -0.00002 2.98920 D9 -3.00282 0.00000 0.00000 -0.00012 -0.00012 -3.00294 D10 -0.01774 0.00000 0.00000 -0.00006 -0.00006 -0.01781 D11 -0.41326 0.00000 0.00000 0.00045 0.00045 -0.41282 D12 2.72320 0.00000 0.00000 0.00059 0.00059 2.72379 D13 3.09101 0.00000 0.00000 0.00034 0.00034 3.09135 D14 -0.05570 0.00000 0.00000 0.00048 0.00048 -0.05523 D15 1.23037 0.00000 0.00000 0.00024 0.00024 1.23061 D16 -1.91634 0.00000 0.00000 0.00037 0.00037 -1.91597 D17 1.07577 0.00001 0.00000 0.00031 0.00031 1.07608 D18 -1.23280 0.00000 0.00000 0.00021 0.00021 -1.23259 D19 -3.07890 0.00001 0.00000 0.00030 0.00030 -3.07860 D20 0.89572 0.00000 0.00000 0.00020 0.00020 0.89592 D21 -1.02457 0.00000 0.00000 0.00027 0.00027 -1.02430 D22 2.95004 0.00000 0.00000 0.00017 0.00017 2.95022 D23 2.91539 0.00000 0.00000 0.00013 0.00013 2.91552 D24 -0.06807 0.00000 0.00000 0.00007 0.00007 -0.06799 D25 -0.51192 0.00000 0.00000 0.00000 0.00000 -0.51193 D26 2.78781 0.00000 0.00000 -0.00006 -0.00006 2.78775 D27 1.15140 0.00000 0.00000 0.00008 0.00008 1.15148 D28 -1.83205 0.00000 0.00000 0.00003 0.00003 -1.83203 D29 0.53437 0.00000 0.00000 0.00032 0.00032 0.53469 D30 -2.59001 0.00000 0.00000 0.00035 0.00035 -2.58966 D31 -2.88170 0.00000 0.00000 0.00019 0.00019 -2.88150 D32 0.27711 0.00000 0.00000 0.00023 0.00023 0.27733 D33 -1.19458 0.00000 0.00000 0.00022 0.00022 -1.19436 D34 1.96423 0.00000 0.00000 0.00025 0.00025 1.96447 D35 -0.89844 0.00000 0.00000 0.00035 0.00035 -0.89809 D36 -3.03676 0.00000 0.00000 0.00033 0.00033 -3.03644 D37 1.19656 0.00000 0.00000 0.00032 0.00032 1.19688 D38 -0.07253 0.00000 0.00000 -0.00052 -0.00052 -0.07304 D39 3.07430 -0.00001 0.00000 -0.00066 -0.00066 3.07364 D40 3.05120 0.00000 0.00000 -0.00055 -0.00055 3.05065 D41 -0.08516 0.00000 0.00000 -0.00069 -0.00069 -0.08585 D42 3.11143 0.00000 0.00000 -0.00005 -0.00005 3.11138 D43 -0.02705 0.00000 0.00000 -0.00004 -0.00004 -0.02709 D44 -0.01139 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D45 3.13332 0.00000 0.00000 -0.00001 -0.00001 3.13331 D46 -3.13558 0.00000 0.00000 -0.00011 -0.00011 -3.13569 D47 -0.00727 0.00000 0.00000 -0.00011 -0.00011 -0.00738 D48 0.00046 0.00000 0.00000 0.00004 0.00004 0.00050 D49 3.12877 0.00000 0.00000 0.00003 0.00003 3.12881 D50 -0.11373 0.00000 0.00000 -0.00040 -0.00040 -0.11412 D51 1.85600 0.00001 0.00000 -0.00017 -0.00017 1.85583 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.432393D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,18) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4778 -DE/DX = 0.0 ! ! R6 R(2,9) 2.3051 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4885 -DE/DX = 0.0 ! ! R10 R(3,10) 1.9436 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0854 -DE/DX = 0.0 ! ! R12 R(7,8) 1.488 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3399 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3414 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4715 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4297 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0812 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0793 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.4026 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9022 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2243 -DE/DX = 0.0 ! ! A6 A(1,2,9) 93.1057 -DE/DX = 0.0 ! ! A7 A(6,2,8) 116.4889 -DE/DX = 0.0 ! ! A8 A(6,2,9) 104.3626 -DE/DX = 0.0 ! ! A9 A(8,2,9) 90.9897 -DE/DX = 0.0 ! ! A10 A(4,3,5) 121.2124 -DE/DX = 0.0 ! ! A11 A(4,3,7) 119.6188 -DE/DX = 0.0 ! ! A12 A(4,3,10) 97.4151 -DE/DX = 0.0 ! ! A13 A(5,3,7) 117.2093 -DE/DX = 0.0 ! ! A14 A(5,3,10) 95.506 -DE/DX = 0.0 ! ! A15 A(7,3,10) 90.9091 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0582 -DE/DX = 0.0 ! ! A17 A(1,4,17) 120.1637 -DE/DX = 0.0 ! ! A18 A(3,4,17) 121.1515 -DE/DX = 0.0 ! ! A19 A(3,7,8) 115.3008 -DE/DX = 0.0 ! ! A20 A(3,7,11) 120.6516 -DE/DX = 0.0 ! ! A21 A(8,7,11) 124.0397 -DE/DX = 0.0 ! ! A22 A(2,8,7) 115.2054 -DE/DX = 0.0 ! ! A23 A(2,8,12) 121.4618 -DE/DX = 0.0 ! ! A24 A(7,8,12) 123.3322 -DE/DX = 0.0 ! ! A25 A(2,9,10) 96.4843 -DE/DX = 0.0 ! ! A26 A(2,9,19) 103.359 -DE/DX = 0.0 ! ! A27 A(10,9,19) 128.6205 -DE/DX = 0.0 ! ! A28 A(3,10,9) 119.2336 -DE/DX = 0.0 ! ! A29 A(7,11,13) 123.517 -DE/DX = 0.0 ! ! A30 A(7,11,14) 123.4456 -DE/DX = 0.0 ! ! A31 A(13,11,14) 113.0372 -DE/DX = 0.0 ! ! A32 A(8,12,15) 123.6751 -DE/DX = 0.0 ! ! A33 A(8,12,16) 123.4097 -DE/DX = 0.0 ! ! A34 A(15,12,16) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -174.5923 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 26.8956 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -66.0639 -DE/DX = 0.0 ! ! D4 D(18,1,2,6) -2.3893 -DE/DX = 0.0 ! ! D5 D(18,1,2,8) -160.9014 -DE/DX = 0.0 ! ! D6 D(18,1,2,9) 106.1391 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.2376 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 171.2698 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -172.0489 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) -1.0166 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -23.6783 -DE/DX = 0.0 ! ! D12 D(1,2,8,12) 156.0281 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) 177.1021 -DE/DX = 0.0 ! ! D14 D(6,2,8,12) -3.1915 -DE/DX = 0.0 ! ! D15 D(9,2,8,7) 70.4952 -DE/DX = 0.0 ! ! D16 D(9,2,8,12) -109.7985 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 61.6368 -DE/DX = 0.0 ! ! D18 D(1,2,9,19) -70.6342 -DE/DX = 0.0 ! ! D19 D(6,2,9,10) -176.408 -DE/DX = 0.0 ! ! D20 D(6,2,9,19) 51.3209 -DE/DX = 0.0 ! ! D21 D(8,2,9,10) -58.7038 -DE/DX = 0.0 ! ! D22 D(8,2,9,19) 169.0251 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 167.0395 -DE/DX = 0.0 ! ! D24 D(5,3,4,17) -3.8999 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -29.331 -DE/DX = 0.0 ! ! D26 D(7,3,4,17) 159.7297 -DE/DX = 0.0 ! ! D27 D(10,3,4,1) 65.9704 -DE/DX = 0.0 ! ! D28 D(10,3,4,17) -104.9689 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 30.6174 -DE/DX = 0.0 ! ! D30 D(4,3,7,11) -148.3966 -DE/DX = 0.0 ! ! D31 D(5,3,7,8) -165.109 -DE/DX = 0.0 ! ! D32 D(5,3,7,11) 15.877 -DE/DX = 0.0 ! ! D33 D(10,3,7,8) -68.4441 -DE/DX = 0.0 ! ! D34 D(10,3,7,11) 112.5418 -DE/DX = 0.0 ! ! D35 D(4,3,10,9) -51.4768 -DE/DX = 0.0 ! ! D36 D(5,3,10,9) -173.9938 -DE/DX = 0.0 ! ! D37 D(7,3,10,9) 68.5579 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -4.1554 -DE/DX = 0.0 ! ! D39 D(3,7,8,12) 176.1444 -DE/DX = 0.0 ! ! D40 D(11,7,8,2) 174.821 -DE/DX = 0.0 ! ! D41 D(11,7,8,12) -4.8792 -DE/DX = 0.0 ! ! D42 D(3,7,11,13) 178.2718 -DE/DX = 0.0 ! ! D43 D(3,7,11,14) -1.5498 -DE/DX = 0.0 ! ! D44 D(8,7,11,13) -0.6524 -DE/DX = 0.0 ! ! D45 D(8,7,11,14) 179.5259 -DE/DX = 0.0 ! ! D46 D(2,8,12,15) -179.6557 -DE/DX = 0.0 ! ! D47 D(2,8,12,16) -0.4164 -DE/DX = 0.0 ! ! D48 D(7,8,12,15) 0.0263 -DE/DX = 0.0 ! ! D49 D(7,8,12,16) 179.2656 -DE/DX = 0.0 ! ! D50 D(2,9,10,3) -6.5161 -DE/DX = 0.0 ! ! D51 D(19,9,10,3) 106.3409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544393 -0.536565 1.699016 2 6 0 0.239909 0.716850 1.186336 3 6 0 -0.749336 -1.530852 -0.062816 4 6 0 0.040160 -1.694586 1.067608 5 1 0 -0.992455 -2.375435 -0.710148 6 1 0 0.699284 1.607919 1.618549 7 6 0 -1.570489 -0.298612 -0.214468 8 6 0 -1.005496 0.923925 0.418171 9 16 0 1.424217 0.348154 -0.756542 10 8 0 0.624729 -0.795351 -1.224038 11 6 0 -2.741465 -0.333807 -0.864725 12 6 0 -1.572320 2.135442 0.316826 13 1 0 -3.387121 0.525887 -0.978715 14 1 0 -3.139413 -1.225935 -1.327264 15 1 0 -2.483240 2.326141 -0.229750 16 1 0 -1.169830 3.020873 0.784663 17 1 0 0.385659 -2.676984 1.373715 18 1 0 1.270932 -0.641365 2.507440 19 8 0 2.786076 0.366583 -0.321809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.401331 2.755204 0.000000 4 C 1.412069 2.422606 1.388514 0.000000 5 H 3.398148 3.831136 1.091543 2.165702 0.000000 6 H 2.151576 1.091712 3.844134 3.412406 4.914460 7 C 2.861952 2.504188 1.488525 2.487299 2.212017 8 C 2.485106 1.477833 2.514537 2.893400 3.486983 9 S 2.754376 2.305059 2.955715 3.068538 3.641483 10 O 2.935587 2.871366 1.943567 2.530215 2.318627 11 C 4.172618 3.768199 2.458568 3.650078 2.692801 12 C 3.678390 2.460208 3.776658 4.222900 4.662503 13 H 4.873998 4.228387 3.467990 4.567734 3.771502 14 H 4.817056 4.638148 2.721080 4.008084 2.512293 15 H 4.591491 3.465640 4.232102 4.921070 4.955607 16 H 4.053390 2.730792 4.649004 4.876442 5.602327 17 H 2.170808 3.402127 2.159966 1.085439 2.516468 18 H 1.091966 2.157098 3.388050 2.167300 4.299161 19 O 3.150326 2.979959 4.020755 3.703910 4.684737 6 7 8 9 10 6 H 0.000000 7 C 3.485208 0.000000 8 C 2.194317 1.487967 0.000000 9 S 2.784527 3.111337 2.759523 0.000000 10 O 3.723112 2.466772 2.882776 1.471509 0.000000 11 C 4.666444 1.339872 2.498260 4.222521 3.416635 12 C 2.670758 2.491364 1.341393 3.650445 3.973769 13 H 4.961378 2.136357 2.789599 4.819743 4.230933 14 H 5.607507 2.135361 3.496004 4.861091 3.790096 15 H 3.749735 2.778970 2.137695 4.411141 4.515728 16 H 2.487045 3.489666 2.135068 4.030859 4.671070 17 H 4.303335 3.464895 3.976798 3.842923 3.216522 18 H 2.485193 3.949676 3.463712 3.414121 3.790147 19 O 3.108151 4.408363 3.903104 1.429682 2.614484 11 12 13 14 15 11 C 0.000000 12 C 2.976601 0.000000 13 H 1.081175 2.750018 0.000000 14 H 1.080832 4.056805 1.803254 0.000000 15 H 2.746852 1.079299 2.149154 3.775228 0.000000 16 H 4.055169 1.079286 3.775028 5.135647 1.799092 17 H 4.503332 5.301900 5.479615 4.671934 5.986063 18 H 5.250278 4.538010 5.934072 5.873484 5.512904 19 O 5.598126 4.746823 6.210093 6.217594 5.622636 16 17 18 19 16 H 0.000000 17 H 5.935664 0.000000 18 H 4.726232 2.492546 0.000000 19 O 4.890678 4.230851 3.363966 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571743 -0.375394 1.729876 2 6 0 0.205182 0.822058 1.131256 3 6 0 -0.679746 -1.554099 0.053325 4 6 0 0.121297 -1.598463 1.186609 5 1 0 -0.884539 -2.453573 -0.530174 6 1 0 0.622868 1.762739 1.495250 7 6 0 -1.559889 -0.376515 -0.179814 8 6 0 -1.051855 0.913819 0.359616 9 16 0 1.397978 0.371926 -0.789139 10 8 0 0.652588 -0.839021 -1.167741 11 6 0 -2.730440 -0.514114 -0.817100 12 6 0 -1.676764 2.086505 0.176228 13 1 0 -3.417199 0.303387 -0.987375 14 1 0 -3.086843 -1.455094 -1.211727 15 1 0 -2.598019 2.193811 -0.375732 16 1 0 -1.315480 3.021410 0.576583 17 1 0 0.514938 -2.538762 1.559519 18 1 0 1.305759 -0.387142 2.538252 19 8 0 2.759122 0.486475 -0.367053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587202 0.9422288 0.8590340 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13044 -0.26549 -0.16744 0.38707 -0.13409 2 1PX -0.01133 0.06620 0.03451 -0.02425 0.00241 3 1PY 0.01378 0.00097 -0.01108 -0.04456 -0.13034 4 1PZ -0.05633 0.08341 0.03586 -0.05444 0.00746 5 2 C 1S 0.14402 -0.26341 -0.17422 0.14105 -0.34807 6 1PX 0.01457 0.06249 0.03115 0.09304 0.05652 7 1PY -0.04762 0.08563 0.03548 -0.13500 -0.03347 8 1PZ -0.03495 0.02209 -0.00342 0.08533 0.01378 9 3 C 1S 0.08923 -0.31024 -0.14157 0.10935 0.37109 10 1PX 0.02672 -0.01370 0.03191 0.12447 -0.05110 11 1PY 0.03927 -0.09047 -0.02805 -0.04168 0.01022 12 1PZ 0.01720 -0.04567 -0.04841 0.11701 -0.00387 13 4 C 1S 0.10119 -0.27316 -0.14401 0.35313 0.16289 14 1PX 0.00171 0.03620 0.02180 0.02676 -0.07559 15 1PY 0.04796 -0.09255 -0.04754 0.08847 -0.04918 16 1PZ -0.02356 0.05764 0.00840 0.00734 -0.09755 17 5 H 1S 0.02157 -0.09747 -0.04474 0.02227 0.17206 18 6 H 1S 0.04679 -0.07389 -0.06398 0.03667 -0.16196 19 7 C 1S 0.07716 -0.33123 -0.20274 -0.31860 0.28876 20 1PX 0.03658 -0.05967 0.00521 0.13756 -0.07028 21 1PY 0.00483 -0.00398 -0.01204 -0.08997 -0.19273 22 1PZ 0.01454 -0.03320 -0.02214 0.06779 -0.07198 23 8 C 1S 0.09589 -0.31216 -0.20570 -0.29254 -0.33518 24 1PX 0.03571 -0.02283 0.00694 0.14015 -0.05896 25 1PY -0.02632 0.06634 0.01797 -0.06304 -0.17929 26 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06569 27 9 S 1S 0.60943 0.10617 0.10005 -0.04458 -0.02018 28 1PX 0.12721 0.26903 -0.26938 -0.00177 0.05262 29 1PY -0.16392 0.07772 -0.24173 0.01689 -0.02016 30 1PZ 0.06228 0.02617 -0.14668 0.04496 -0.02510 31 1D 0 -0.04560 -0.01299 -0.01209 0.00825 -0.00665 32 1D+1 0.04293 0.02580 -0.00208 -0.00743 0.00662 33 1D-1 0.02212 -0.00051 0.02329 -0.00652 -0.00421 34 1D+2 0.03777 0.04198 -0.05628 -0.00151 0.00713 35 1D-2 0.05144 -0.00476 0.04212 -0.00734 0.00321 36 10 O 1S 0.38056 -0.21638 0.61730 -0.07583 0.03554 37 1PX 0.12127 0.03941 0.10594 -0.01916 -0.03753 38 1PY 0.16585 -0.03562 0.17027 -0.03688 -0.03340 39 1PZ 0.08644 -0.05815 0.03289 0.02406 0.02383 40 11 C 1S 0.01832 -0.14986 -0.12291 -0.34723 0.30607 41 1PX 0.01550 -0.07821 -0.04867 -0.08862 0.09069 42 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04505 43 1PZ 0.00751 -0.04286 -0.03233 -0.05189 0.03917 44 12 C 1S 0.02724 -0.13588 -0.11835 -0.31354 -0.33672 45 1PX 0.01406 -0.03616 -0.02341 -0.02110 -0.08536 46 1PY -0.01845 0.07560 0.05402 0.10385 0.07289 47 1PZ 0.00298 -0.00848 -0.00911 0.00724 -0.03915 48 13 H 1S 0.00557 -0.05135 -0.04642 -0.15122 0.08966 49 14 H 1S 0.00530 -0.04993 -0.04145 -0.11962 0.14041 50 15 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10425 51 16 H 1S 0.00968 -0.04318 -0.04043 -0.10476 -0.14794 52 17 H 1S 0.02615 -0.07596 -0.04269 0.13015 0.06585 53 18 H 1S 0.03842 -0.07348 -0.05424 0.14773 -0.05683 54 19 O 1S 0.46275 0.40682 -0.38587 -0.02771 0.07632 55 1PX -0.25083 -0.14053 0.09902 0.01002 -0.00910 56 1PY -0.04855 -0.00712 -0.02094 0.00250 -0.00684 57 1PZ -0.07109 -0.05441 0.01868 0.01520 -0.01369 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29104 0.27478 -0.05389 -0.15731 0.20194 2 1PX 0.03891 0.05559 0.02955 -0.02268 0.10865 3 1PY 0.18125 -0.22786 0.22441 -0.04580 0.08965 4 1PZ 0.02148 0.06795 -0.00059 -0.07954 0.08438 5 2 C 1S 0.27440 -0.24974 0.27639 0.03132 -0.13711 6 1PX 0.11086 0.08291 0.11752 0.00706 0.19285 7 1PY -0.09735 -0.06288 0.14264 0.07564 -0.14516 8 1PZ 0.10496 0.08883 0.10142 -0.12673 0.12197 9 3 C 1S -0.33717 -0.19080 0.25697 0.01070 0.12450 10 1PX -0.09977 0.10034 -0.00878 0.02729 -0.19029 11 1PY 0.07610 -0.08588 -0.18248 -0.07817 0.11417 12 1PZ -0.08856 0.09591 -0.09868 0.12716 -0.14083 13 4 C 1S -0.25397 0.31616 -0.10323 0.12720 -0.23284 14 1PX 0.10199 0.13681 -0.08777 -0.03487 -0.00721 15 1PY 0.12116 0.02043 -0.09788 -0.09390 0.15079 16 1PZ 0.15134 0.15802 -0.14985 -0.04464 0.01534 17 5 H 1S -0.14887 -0.08231 0.24117 -0.00352 0.06487 18 6 H 1S 0.11842 -0.10622 0.24488 0.03035 -0.06847 19 7 C 1S 0.11432 -0.15251 -0.23520 -0.09451 0.19071 20 1PX -0.19102 -0.21734 -0.07340 -0.05182 0.08648 21 1PY 0.01448 0.05180 -0.27497 -0.00488 -0.16364 22 1PZ -0.09960 -0.09094 -0.11061 -0.01143 -0.00695 23 8 C 1S -0.13671 -0.13257 -0.22259 -0.01162 -0.20530 24 1PX 0.08553 -0.19027 0.12501 0.08294 -0.15207 25 1PY -0.14356 0.18821 0.25554 0.04224 -0.01519 26 1PZ 0.03760 -0.06495 0.12046 0.01198 -0.10736 27 9 S 1S 0.03619 -0.02963 -0.05061 0.48302 0.18341 28 1PX -0.03572 0.03718 0.00157 -0.07597 -0.00603 29 1PY 0.00525 -0.05086 0.02053 0.04410 0.00631 30 1PZ 0.02393 -0.05017 0.04850 0.00852 -0.00189 31 1D 0 0.00805 -0.00298 0.00464 0.00743 0.00293 32 1D+1 -0.00347 0.00692 -0.00343 -0.00859 0.00190 33 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 34 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 35 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 36 10 O 1S -0.03831 0.04950 0.10120 -0.46679 -0.17059 37 1PX 0.03851 0.07469 -0.06054 0.15650 0.00895 38 1PY 0.04800 0.00618 -0.09052 0.24148 0.09270 39 1PZ -0.03253 -0.03576 0.01855 0.06512 0.03333 40 11 C 1S 0.36803 0.26027 0.17627 0.10778 -0.22133 41 1PX 0.01916 -0.08248 -0.11018 -0.07724 0.20026 42 1PY 0.00186 0.03998 -0.12432 -0.01265 -0.03575 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0.97307 23 8 C 1S 1.08530 24 1PX 0.93229 25 1PY 0.94337 26 1PZ 0.93959 27 9 S 1S 1.87621 28 1PX 0.78379 29 1PY 0.86201 30 1PZ 0.82477 31 1D 0 0.05998 32 1D+1 0.09226 33 1D-1 0.03757 34 1D+2 0.10776 35 1D-2 0.16579 36 10 O 1S 1.88900 37 1PX 1.56523 38 1PY 1.57732 39 1PZ 1.59262 40 11 C 1S 1.12360 41 1PX 1.03870 42 1PY 1.14753 43 1PZ 1.01775 44 12 C 1S 1.12079 45 1PX 1.11311 46 1PY 1.06567 47 1PZ 1.10121 48 13 H 1S 0.83967 49 14 H 1S 0.84181 50 15 H 1S 0.83811 51 16 H 1S 0.83867 52 17 H 1S 0.82742 53 18 H 1S 0.85345 54 19 O 1S 1.87575 55 1PX 1.44271 56 1PY 1.66675 57 1PZ 1.64347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996812 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854869 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828588 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.008106 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900552 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810146 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.624169 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327581 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839671 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853446 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.628689 Mulliken charges: 1 1 C 0.003188 2 C -0.349741 3 C 0.122922 4 C -0.353760 5 H 0.145131 6 H 0.171412 7 C -0.008106 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.327581 12 C -0.400783 13 H 0.160329 14 H 0.158192 15 H 0.161892 16 H 0.161329 17 H 0.172580 18 H 0.146554 19 O -0.628689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149741 2 C -0.178330 3 C 0.268053 4 C -0.181180 7 C -0.008106 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.009061 12 C -0.077562 19 O -0.628689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3380 Z= 0.0802 Tot= 2.4971 N-N= 3.477638008566D+02 E-N=-6.237553274793D+02 KE=-3.449014015966D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.928010 2 O -1.109365 -1.039668 3 O -1.070079 -0.910555 4 O -1.018431 -1.022807 5 O -0.994985 -1.003380 6 O -0.902394 -0.909153 7 O -0.850857 -0.862414 8 O -0.774921 -0.775780 9 O -0.749837 -0.639454 10 O -0.719558 -0.713605 11 O -0.636351 -0.628319 12 O -0.612122 -0.580055 13 O -0.603497 -0.608323 14 O -0.586173 -0.493939 15 O -0.547642 -0.401899 16 O -0.543860 -0.468360 17 O -0.528221 -0.520678 18 O -0.521166 -0.435033 19 O -0.514934 -0.520593 20 O -0.494112 -0.478166 21 O -0.473593 -0.384948 22 O -0.457188 -0.441298 23 O -0.444291 -0.383726 24 O -0.437589 -0.394209 25 O -0.426620 -0.333470 26 O -0.405885 -0.387248 27 O -0.375545 -0.363652 28 O -0.350537 -0.278886 29 O -0.314144 -0.337442 30 V -0.032856 -0.297170 31 V -0.015023 -0.161518 32 V 0.014970 -0.156443 33 V 0.024367 -0.268583 34 V 0.047553 -0.207682 35 V 0.079105 -0.202427 36 V 0.097066 -0.080037 37 V 0.130782 -0.220408 38 V 0.134653 -0.223535 39 V 0.148249 -0.239201 40 V 0.163246 -0.183414 41 V 0.169342 -0.213332 42 V 0.184627 -0.243094 43 V 0.193209 -0.210248 44 V 0.202729 -0.185523 45 V 0.207500 -0.241335 46 V 0.209043 -0.240901 47 V 0.211134 -0.227790 48 V 0.215975 -0.239488 49 V 0.219401 -0.240647 50 V 0.221920 -0.234863 51 V 0.226233 -0.247091 52 V 0.233684 -0.249050 53 V 0.269956 -0.070480 54 V 0.280089 -0.125984 55 V 0.285775 -0.105894 56 V 0.291382 -0.109247 57 V 0.322448 -0.042686 Total kinetic energy from orbitals=-3.449014015966D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Site A Endo unfrozen TS PM6 to TS ex 3 j jr115||0,1|C,0.5443929175,-0.5365654697,1.6990162783|C,0.2399089431,0. 7168503423,1.1863358702|C,-0.7493356755,-1.5308519818,-0.0628157897|C, 0.0401599851,-1.6945857412,1.0676084013|H,-0.992454575,-2.3754353428,- 0.7101475504|H,0.6992836879,1.6079185064,1.6185489227|C,-1.570489225,- 0.2986115533,-0.2144682932|C,-1.0054960298,0.923924884,0.4181712294|S, 1.4242174418,0.3481542912,-0.7565416134|O,0.6247293726,-0.7953513055,- 1.2240382316|C,-2.7414650414,-0.3338068392,-0.864725181|C,-1.572320008 7,2.1354422161,0.3168256616|H,-3.3871208602,0.5258869622,-0.9787152327 |H,-3.1394131156,-1.2259348704,-1.3272642012|H,-2.4832404219,2.3261411 064,-0.2297503549|H,-1.1698303428,3.0208732076,0.7846627405|H,0.385659 3225,-2.67698412,1.3737146141|H,1.2709318958,-0.6413651975,2.507439750 1|O,2.7860757295,0.3665829051,-0.3218090199||Version=EM64W-G09RevD.01| State=1-A|HF=0.0064406|RMSD=8.478e-009|RMSF=8.579e-006|Dipole=-0.96564 59,0.1770796,0.0370439|PG=C01 [X(C8H8O2S1)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:10:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.chk" --------------------------------------------- Site A Endo unfrozen TS PM6 to TS ex 3 jjr115 --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5443929175,-0.5365654697,1.6990162783 C,0,0.2399089431,0.7168503423,1.1863358702 C,0,-0.7493356755,-1.5308519818,-0.0628157897 C,0,0.0401599851,-1.6945857412,1.0676084013 H,0,-0.992454575,-2.3754353428,-0.7101475504 H,0,0.6992836879,1.6079185064,1.6185489227 C,0,-1.570489225,-0.2986115533,-0.2144682932 C,0,-1.0054960298,0.923924884,0.4181712294 S,0,1.4242174418,0.3481542912,-0.7565416134 O,0,0.6247293726,-0.7953513055,-1.2240382316 C,0,-2.7414650414,-0.3338068392,-0.864725181 C,0,-1.5723200087,2.1354422161,0.3168256616 H,0,-3.3871208602,0.5258869622,-0.9787152327 H,0,-3.1394131156,-1.2259348704,-1.3272642012 H,0,-2.4832404219,2.3261411064,-0.2297503549 H,0,-1.1698303428,3.0208732076,0.7846627405 H,0,0.3856593225,-2.67698412,1.3737146141 H,0,1.2709318958,-0.6413651975,2.5074397501 O,0,2.7860757295,0.3665829051,-0.3218090199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.3051 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.9436 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.488 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.3414 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4715 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4297 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0793 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.4026 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.3356 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.9022 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.2243 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 93.1057 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 116.4889 calculate D2E/DX2 analytically ! ! A8 A(6,2,9) 104.3626 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 90.9897 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 121.2124 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 119.6188 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 97.4151 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 117.2093 calculate D2E/DX2 analytically ! ! A14 A(5,3,10) 95.506 calculate D2E/DX2 analytically ! ! A15 A(7,3,10) 90.9091 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0582 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 120.1637 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 121.1515 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 115.3008 calculate D2E/DX2 analytically ! ! A20 A(3,7,11) 120.6516 calculate D2E/DX2 analytically ! ! A21 A(8,7,11) 124.0397 calculate D2E/DX2 analytically ! ! A22 A(2,8,7) 115.2054 calculate D2E/DX2 analytically ! ! A23 A(2,8,12) 121.4618 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 123.3322 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 96.4843 calculate D2E/DX2 analytically ! ! A26 A(2,9,19) 103.359 calculate D2E/DX2 analytically ! ! A27 A(10,9,19) 128.6205 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 119.2336 calculate D2E/DX2 analytically ! ! A29 A(7,11,13) 123.517 calculate D2E/DX2 analytically ! ! A30 A(7,11,14) 123.4456 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 113.0372 calculate D2E/DX2 analytically ! ! A32 A(8,12,15) 123.6751 calculate D2E/DX2 analytically ! ! A33 A(8,12,16) 123.4097 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -174.5923 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 26.8956 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -66.0639 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,6) -2.3893 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,8) -160.9014 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,9) 106.1391 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.2376 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 171.2698 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -172.0489 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) -1.0166 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -23.6783 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,12) 156.0281 calculate D2E/DX2 analytically ! ! D13 D(6,2,8,7) 177.1021 calculate D2E/DX2 analytically ! ! D14 D(6,2,8,12) -3.1915 calculate D2E/DX2 analytically ! ! D15 D(9,2,8,7) 70.4952 calculate D2E/DX2 analytically ! ! D16 D(9,2,8,12) -109.7985 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,10) 61.6368 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,19) -70.6342 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,10) -176.408 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,19) 51.3209 calculate D2E/DX2 analytically ! ! D21 D(8,2,9,10) -58.7038 calculate D2E/DX2 analytically ! ! D22 D(8,2,9,19) 169.0251 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 167.0395 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,17) -3.8999 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,1) -29.331 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,17) 159.7297 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,1) 65.9704 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,17) -104.9689 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,8) 30.6174 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,11) -148.3966 calculate D2E/DX2 analytically ! ! D31 D(5,3,7,8) -165.109 calculate D2E/DX2 analytically ! ! D32 D(5,3,7,11) 15.877 calculate D2E/DX2 analytically ! ! D33 D(10,3,7,8) -68.4441 calculate D2E/DX2 analytically ! ! D34 D(10,3,7,11) 112.5418 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,9) -51.4768 calculate D2E/DX2 analytically ! ! D36 D(5,3,10,9) -173.9938 calculate D2E/DX2 analytically ! ! D37 D(7,3,10,9) 68.5579 calculate D2E/DX2 analytically ! ! D38 D(3,7,8,2) -4.1554 calculate D2E/DX2 analytically ! ! D39 D(3,7,8,12) 176.1444 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,2) 174.821 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,12) -4.8792 calculate D2E/DX2 analytically ! ! D42 D(3,7,11,13) 178.2718 calculate D2E/DX2 analytically ! ! D43 D(3,7,11,14) -1.5498 calculate D2E/DX2 analytically ! ! D44 D(8,7,11,13) -0.6524 calculate D2E/DX2 analytically ! ! D45 D(8,7,11,14) 179.5259 calculate D2E/DX2 analytically ! ! D46 D(2,8,12,15) -179.6557 calculate D2E/DX2 analytically ! ! D47 D(2,8,12,16) -0.4164 calculate D2E/DX2 analytically ! ! D48 D(7,8,12,15) 0.0263 calculate D2E/DX2 analytically ! ! D49 D(7,8,12,16) 179.2656 calculate D2E/DX2 analytically ! ! D50 D(2,9,10,3) -6.5161 calculate D2E/DX2 analytically ! ! D51 D(19,9,10,3) 106.3409 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544393 -0.536565 1.699016 2 6 0 0.239909 0.716850 1.186336 3 6 0 -0.749336 -1.530852 -0.062816 4 6 0 0.040160 -1.694586 1.067608 5 1 0 -0.992455 -2.375435 -0.710148 6 1 0 0.699284 1.607919 1.618549 7 6 0 -1.570489 -0.298612 -0.214468 8 6 0 -1.005496 0.923925 0.418171 9 16 0 1.424217 0.348154 -0.756542 10 8 0 0.624729 -0.795351 -1.224038 11 6 0 -2.741465 -0.333807 -0.864725 12 6 0 -1.572320 2.135442 0.316826 13 1 0 -3.387121 0.525887 -0.978715 14 1 0 -3.139413 -1.225935 -1.327264 15 1 0 -2.483240 2.326141 -0.229750 16 1 0 -1.169830 3.020873 0.784663 17 1 0 0.385659 -2.676984 1.373715 18 1 0 1.270932 -0.641365 2.507440 19 8 0 2.786076 0.366583 -0.321809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.401331 2.755204 0.000000 4 C 1.412069 2.422606 1.388514 0.000000 5 H 3.398148 3.831136 1.091543 2.165702 0.000000 6 H 2.151576 1.091712 3.844134 3.412406 4.914460 7 C 2.861952 2.504188 1.488525 2.487299 2.212017 8 C 2.485106 1.477833 2.514537 2.893400 3.486983 9 S 2.754376 2.305059 2.955715 3.068538 3.641483 10 O 2.935587 2.871366 1.943567 2.530215 2.318627 11 C 4.172618 3.768199 2.458568 3.650078 2.692801 12 C 3.678390 2.460208 3.776658 4.222900 4.662503 13 H 4.873998 4.228387 3.467990 4.567734 3.771502 14 H 4.817056 4.638148 2.721080 4.008084 2.512293 15 H 4.591491 3.465640 4.232102 4.921070 4.955607 16 H 4.053390 2.730792 4.649004 4.876442 5.602327 17 H 2.170808 3.402127 2.159966 1.085439 2.516468 18 H 1.091966 2.157098 3.388050 2.167300 4.299161 19 O 3.150326 2.979959 4.020755 3.703910 4.684737 6 7 8 9 10 6 H 0.000000 7 C 3.485208 0.000000 8 C 2.194317 1.487967 0.000000 9 S 2.784527 3.111337 2.759523 0.000000 10 O 3.723112 2.466772 2.882776 1.471509 0.000000 11 C 4.666444 1.339872 2.498260 4.222521 3.416635 12 C 2.670758 2.491364 1.341393 3.650445 3.973769 13 H 4.961378 2.136357 2.789599 4.819743 4.230933 14 H 5.607507 2.135361 3.496004 4.861091 3.790096 15 H 3.749735 2.778970 2.137695 4.411141 4.515728 16 H 2.487045 3.489666 2.135068 4.030859 4.671070 17 H 4.303335 3.464895 3.976798 3.842923 3.216522 18 H 2.485193 3.949676 3.463712 3.414121 3.790147 19 O 3.108151 4.408363 3.903104 1.429682 2.614484 11 12 13 14 15 11 C 0.000000 12 C 2.976601 0.000000 13 H 1.081175 2.750018 0.000000 14 H 1.080832 4.056805 1.803254 0.000000 15 H 2.746852 1.079299 2.149154 3.775228 0.000000 16 H 4.055169 1.079286 3.775028 5.135647 1.799092 17 H 4.503332 5.301900 5.479615 4.671934 5.986063 18 H 5.250278 4.538010 5.934072 5.873484 5.512904 19 O 5.598126 4.746823 6.210093 6.217594 5.622636 16 17 18 19 16 H 0.000000 17 H 5.935664 0.000000 18 H 4.726232 2.492546 0.000000 19 O 4.890678 4.230851 3.363966 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571743 -0.375394 1.729876 2 6 0 0.205182 0.822058 1.131256 3 6 0 -0.679746 -1.554099 0.053325 4 6 0 0.121297 -1.598463 1.186609 5 1 0 -0.884539 -2.453573 -0.530174 6 1 0 0.622868 1.762739 1.495250 7 6 0 -1.559889 -0.376515 -0.179814 8 6 0 -1.051855 0.913819 0.359616 9 16 0 1.397978 0.371926 -0.789139 10 8 0 0.652588 -0.839021 -1.167741 11 6 0 -2.730440 -0.514114 -0.817100 12 6 0 -1.676764 2.086505 0.176228 13 1 0 -3.417199 0.303387 -0.987375 14 1 0 -3.086843 -1.455094 -1.211727 15 1 0 -2.598019 2.193811 -0.375732 16 1 0 -1.315480 3.021410 0.576583 17 1 0 0.514938 -2.538762 1.559519 18 1 0 1.305759 -0.387142 2.538252 19 8 0 2.759122 0.486475 -0.367053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587202 0.9422288 0.8590340 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080438151189 -0.709391803037 3.268991407943 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 0.387738113005 1.553463626288 2.137763829522 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 -1.284533422372 -2.936820812035 0.100769859845 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 0.229218885112 -3.020657109554 2.242366200984 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 H5 Shell 5 S 6 bf 17 - 17 -1.671537343283 -4.636581783799 -1.001883258254 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 H6 Shell 6 S 6 bf 18 - 18 1.177050082866 3.331094870864 2.825613044236 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 C7 Shell 7 SP 6 bf 19 - 22 -2.947762393991 -0.711510668293 -0.339799666974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.987717998000 1.726867266157 0.679576410197 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 S9 Shell 9 SPD 6 bf 27 - 35 2.641796194047 0.702838063866 -1.491255881835 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 O10 Shell 10 SP 6 bf 36 - 39 1.233213224727 -1.585520361767 -2.206711575740 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 C11 Shell 11 SP 6 bf 40 - 43 -5.159783614074 -0.971534276474 -1.544095873261 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 C12 Shell 12 SP 6 bf 44 - 47 -3.168623869963 3.942922923191 0.333023125812 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 H13 Shell 13 S 6 bf 48 - 48 -6.457569941228 0.573318205448 -1.865867552773 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 49 - 49 -5.833287645893 -2.749729750499 -2.289831748782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -4.909545339737 4.145701402543 -0.710030952040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -2.485897507310 5.709637615742 1.089584825797 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 H17 Shell 17 S 6 bf 52 - 52 0.973092178893 -4.797564940936 2.947063951803 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 H18 Shell 18 S 6 bf 53 - 53 2.467527497982 -0.731592799386 4.796601843039 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 O19 Shell 19 SP 6 bf 54 - 57 5.213985001213 0.919304521855 -0.693629400270 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7638008566 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo unfrozen TS PM6 to TS ex 3 jjr115.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=1902523. 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) = 0.644062973788E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13044 -0.26549 -0.16744 0.38707 -0.13409 2 1PX -0.01133 0.06620 0.03451 -0.02425 0.00241 3 1PY 0.01378 0.00097 -0.01108 -0.04456 -0.13034 4 1PZ -0.05633 0.08341 0.03586 -0.05444 0.00746 5 2 C 1S 0.14402 -0.26341 -0.17422 0.14105 -0.34807 6 1PX 0.01457 0.06249 0.03115 0.09304 0.05652 7 1PY -0.04762 0.08563 0.03548 -0.13500 -0.03347 8 1PZ -0.03495 0.02209 -0.00342 0.08533 0.01378 9 3 C 1S 0.08923 -0.31024 -0.14157 0.10935 0.37109 10 1PX 0.02672 -0.01370 0.03191 0.12447 -0.05110 11 1PY 0.03927 -0.09047 -0.02805 -0.04168 0.01022 12 1PZ 0.01720 -0.04567 -0.04841 0.11701 -0.00387 13 4 C 1S 0.10119 -0.27316 -0.14401 0.35313 0.16289 14 1PX 0.00171 0.03620 0.02180 0.02676 -0.07559 15 1PY 0.04796 -0.09255 -0.04754 0.08847 -0.04918 16 1PZ -0.02356 0.05764 0.00840 0.00734 -0.09755 17 5 H 1S 0.02157 -0.09747 -0.04474 0.02227 0.17206 18 6 H 1S 0.04679 -0.07389 -0.06398 0.03667 -0.16196 19 7 C 1S 0.07716 -0.33123 -0.20274 -0.31860 0.28876 20 1PX 0.03658 -0.05967 0.00521 0.13756 -0.07028 21 1PY 0.00483 -0.00398 -0.01204 -0.08997 -0.19273 22 1PZ 0.01454 -0.03320 -0.02214 0.06779 -0.07198 23 8 C 1S 0.09589 -0.31216 -0.20570 -0.29254 -0.33518 24 1PX 0.03571 -0.02283 0.00694 0.14015 -0.05896 25 1PY -0.02632 0.06634 0.01797 -0.06304 -0.17929 26 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06569 27 9 S 1S 0.60943 0.10617 0.10005 -0.04458 -0.02018 28 1PX 0.12721 0.26903 -0.26938 -0.00177 0.05262 29 1PY -0.16392 0.07772 -0.24173 0.01689 -0.02016 30 1PZ 0.06228 0.02617 -0.14668 0.04496 -0.02510 31 1D 0 -0.04560 -0.01299 -0.01209 0.00825 -0.00665 32 1D+1 0.04293 0.02580 -0.00208 -0.00743 0.00662 33 1D-1 0.02212 -0.00051 0.02329 -0.00652 -0.00421 34 1D+2 0.03777 0.04198 -0.05628 -0.00151 0.00713 35 1D-2 0.05144 -0.00476 0.04212 -0.00734 0.00321 36 10 O 1S 0.38056 -0.21638 0.61730 -0.07583 0.03554 37 1PX 0.12127 0.03941 0.10594 -0.01916 -0.03753 38 1PY 0.16585 -0.03562 0.17027 -0.03688 -0.03340 39 1PZ 0.08644 -0.05815 0.03289 0.02406 0.02383 40 11 C 1S 0.01832 -0.14986 -0.12291 -0.34723 0.30607 41 1PX 0.01550 -0.07821 -0.04867 -0.08862 0.09069 42 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04505 43 1PZ 0.00751 -0.04286 -0.03233 -0.05189 0.03917 44 12 C 1S 0.02724 -0.13588 -0.11835 -0.31354 -0.33672 45 1PX 0.01406 -0.03616 -0.02341 -0.02110 -0.08536 46 1PY -0.01845 0.07560 0.05402 0.10385 0.07289 47 1PZ 0.00298 -0.00848 -0.00911 0.00724 -0.03915 48 13 H 1S 0.00557 -0.05135 -0.04642 -0.15122 0.08966 49 14 H 1S 0.00530 -0.04993 -0.04145 -0.11962 0.14041 50 15 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10425 51 16 H 1S 0.00968 -0.04318 -0.04043 -0.10476 -0.14794 52 17 H 1S 0.02615 -0.07596 -0.04269 0.13015 0.06585 53 18 H 1S 0.03842 -0.07348 -0.05424 0.14773 -0.05683 54 19 O 1S 0.46275 0.40682 -0.38587 -0.02771 0.07632 55 1PX -0.25083 -0.14053 0.09902 0.01002 -0.00910 56 1PY -0.04855 -0.00712 -0.02094 0.00250 -0.00684 57 1PZ -0.07109 -0.05441 0.01868 0.01520 -0.01369 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29104 0.27478 -0.05389 -0.15731 0.20194 2 1PX 0.03891 0.05559 0.02955 -0.02268 0.10865 3 1PY 0.18125 -0.22786 0.22441 -0.04580 0.08965 4 1PZ 0.02148 0.06795 -0.00059 -0.07954 0.08438 5 2 C 1S 0.27440 -0.24974 0.27639 0.03132 -0.13711 6 1PX 0.11086 0.08291 0.11752 0.00706 0.19285 7 1PY -0.09735 -0.06288 0.14264 0.07564 -0.14516 8 1PZ 0.10496 0.08883 0.10142 -0.12673 0.12197 9 3 C 1S -0.33717 -0.19080 0.25697 0.01070 0.12450 10 1PX -0.09977 0.10034 -0.00878 0.02729 -0.19029 11 1PY 0.07610 -0.08588 -0.18248 -0.07817 0.11417 12 1PZ -0.08856 0.09591 -0.09868 0.12716 -0.14083 13 4 C 1S -0.25397 0.31616 -0.10323 0.12720 -0.23284 14 1PX 0.10199 0.13681 -0.08777 -0.03487 -0.00721 15 1PY 0.12116 0.02043 -0.09788 -0.09390 0.15079 16 1PZ 0.15134 0.15802 -0.14985 -0.04464 0.01534 17 5 H 1S -0.14887 -0.08231 0.24117 -0.00352 0.06487 18 6 H 1S 0.11842 -0.10622 0.24488 0.03035 -0.06847 19 7 C 1S 0.11432 -0.15251 -0.23520 -0.09451 0.19071 20 1PX -0.19102 -0.21734 -0.07340 -0.05182 0.08648 21 1PY 0.01448 0.05180 -0.27497 -0.00488 -0.16364 22 1PZ -0.09960 -0.09094 -0.11061 -0.01143 -0.00695 23 8 C 1S -0.13671 -0.13257 -0.22259 -0.01162 -0.20530 24 1PX 0.08553 -0.19027 0.12501 0.08294 -0.15207 25 1PY -0.14356 0.18821 0.25554 0.04224 -0.01519 26 1PZ 0.03760 -0.06495 0.12046 0.01198 -0.10736 27 9 S 1S 0.03619 -0.02963 -0.05061 0.48302 0.18341 28 1PX -0.03572 0.03718 0.00157 -0.07597 -0.00603 29 1PY 0.00525 -0.05086 0.02053 0.04410 0.00631 30 1PZ 0.02393 -0.05017 0.04850 0.00852 -0.00189 31 1D 0 0.00805 -0.00298 0.00464 0.00743 0.00293 32 1D+1 -0.00347 0.00692 -0.00343 -0.00859 0.00190 33 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 34 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 35 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 36 10 O 1S -0.03831 0.04950 0.10120 -0.46679 -0.17059 37 1PX 0.03851 0.07469 -0.06054 0.15650 0.00895 38 1PY 0.04800 0.00618 -0.09052 0.24148 0.09270 39 1PZ -0.03253 -0.03576 0.01855 0.06512 0.03333 40 11 C 1S 0.36803 0.26027 0.17627 0.10778 -0.22133 41 1PX 0.01916 -0.08248 -0.11018 -0.07724 0.20026 42 1PY 0.00186 0.03998 -0.12432 -0.01265 -0.03575 43 1PZ 0.01034 -0.03105 -0.08887 -0.03649 0.08860 44 12 C 1S -0.31828 0.32232 0.18888 -0.03276 0.23914 45 1PX -0.02457 -0.07424 0.01263 0.03135 -0.14372 46 1PY 0.02427 0.04528 0.17894 0.01059 0.16593 47 1PZ -0.00798 -0.03195 0.03872 0.00528 -0.06502 48 13 H 1S 0.15699 0.17644 0.08389 0.07624 -0.19598 49 14 H 1S 0.16220 0.12232 0.18647 0.08057 -0.14874 50 15 H 1S -0.12579 0.20263 0.08858 -0.02812 0.20767 51 16 H 1S -0.14103 0.15068 0.19035 -0.00349 0.15958 52 17 H 1S -0.12285 0.19090 -0.04573 0.08858 -0.18384 53 18 H 1S 0.15104 0.17471 -0.01377 -0.11609 0.17401 54 19 O 1S -0.07646 0.00482 0.03306 -0.46372 -0.18796 55 1PX -0.00414 0.01111 0.01154 -0.22389 -0.10925 56 1PY 0.00240 -0.01338 0.00992 -0.00810 -0.01134 57 1PZ 0.01257 -0.01124 0.02397 -0.05705 -0.02905 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.03603 0.01085 -0.17098 -0.06861 -0.00834 2 1PX -0.21678 0.13296 -0.10662 0.15191 0.15651 3 1PY 0.05254 0.25667 0.10019 -0.18473 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0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83867 52 17 H 1S 0.00000 0.82742 53 18 H 1S 0.00000 0.00000 0.85345 54 19 O 1S 0.00000 0.00000 0.00000 1.87575 55 1PX 0.00000 0.00000 0.00000 0.00000 1.44271 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.66675 57 1PZ 0.00000 1.64347 Gross orbital populations: 1 1 1 C 1S 1.11121 2 1PX 0.96945 3 1PY 0.95410 4 1PZ 0.96205 5 2 C 1S 1.12157 6 1PX 1.06009 7 1PY 1.07339 8 1PZ 1.09469 9 3 C 1S 1.12800 10 1PX 0.85583 11 1PY 0.99628 12 1PZ 0.89697 13 4 C 1S 1.10464 14 1PX 1.12407 15 1PY 1.06630 16 1PZ 1.05875 17 5 H 1S 0.85487 18 6 H 1S 0.82859 19 7 C 1S 1.10002 20 1PX 0.96570 21 1PY 0.96931 22 1PZ 0.97307 23 8 C 1S 1.08530 24 1PX 0.93229 25 1PY 0.94337 26 1PZ 0.93959 27 9 S 1S 1.87621 28 1PX 0.78379 29 1PY 0.86201 30 1PZ 0.82477 31 1D 0 0.05998 32 1D+1 0.09226 33 1D-1 0.03757 34 1D+2 0.10776 35 1D-2 0.16579 36 10 O 1S 1.88900 37 1PX 1.56523 38 1PY 1.57732 39 1PZ 1.59262 40 11 C 1S 1.12360 41 1PX 1.03870 42 1PY 1.14753 43 1PZ 1.01775 44 12 C 1S 1.12079 45 1PX 1.11311 46 1PY 1.06567 47 1PZ 1.10121 48 13 H 1S 0.83967 49 14 H 1S 0.84181 50 15 H 1S 0.83811 51 16 H 1S 0.83867 52 17 H 1S 0.82742 53 18 H 1S 0.85345 54 19 O 1S 1.87575 55 1PX 1.44271 56 1PY 1.66675 57 1PZ 1.64347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996812 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854869 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828588 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.008106 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900552 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810146 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.624169 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327581 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839671 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853446 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.628689 Mulliken charges: 1 1 C 0.003188 2 C -0.349741 3 C 0.122922 4 C -0.353760 5 H 0.145131 6 H 0.171412 7 C -0.008106 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.327581 12 C -0.400783 13 H 0.160329 14 H 0.158192 15 H 0.161892 16 H 0.161329 17 H 0.172580 18 H 0.146554 19 O -0.628689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149741 2 C -0.178330 3 C 0.268053 4 C -0.181180 7 C -0.008106 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.009061 12 C -0.077562 19 O -0.628689 APT charges: 1 1 C 0.309584 2 C -0.612499 3 C 0.339162 4 C -0.744565 5 H 0.145189 6 H 0.185952 7 C -0.023546 8 C 0.219226 9 S 1.275897 10 O -0.566567 11 C -0.397918 12 C -0.519320 13 H 0.166711 14 H 0.215828 15 H 0.170376 16 H 0.218238 17 H 0.217051 18 H 0.163244 19 O -0.762070 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472828 2 C -0.426547 3 C 0.484351 4 C -0.527514 7 C -0.023546 8 C 0.219226 9 S 1.275897 10 O -0.566567 11 C -0.015379 12 C -0.130706 19 O -0.762070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3380 Z= 0.0802 Tot= 2.4971 N-N= 3.477638008566D+02 E-N=-6.237553274570D+02 KE=-3.449014016204D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.928010 2 O -1.109365 -1.039668 3 O -1.070079 -0.910555 4 O -1.018431 -1.022807 5 O -0.994985 -1.003380 6 O -0.902394 -0.909153 7 O -0.850857 -0.862414 8 O -0.774921 -0.775780 9 O -0.749837 -0.639454 10 O -0.719558 -0.713605 11 O -0.636351 -0.628319 12 O -0.612122 -0.580055 13 O -0.603497 -0.608323 14 O -0.586173 -0.493939 15 O -0.547642 -0.401899 16 O -0.543860 -0.468360 17 O -0.528221 -0.520678 18 O -0.521166 -0.435033 19 O -0.514934 -0.520593 20 O -0.494112 -0.478166 21 O -0.473593 -0.384948 22 O -0.457188 -0.441298 23 O -0.444291 -0.383726 24 O -0.437589 -0.394209 25 O -0.426620 -0.333470 26 O -0.405885 -0.387248 27 O -0.375545 -0.363652 28 O -0.350537 -0.278886 29 O -0.314144 -0.337442 30 V -0.032856 -0.297170 31 V -0.015023 -0.161518 32 V 0.014970 -0.156443 33 V 0.024367 -0.268583 34 V 0.047553 -0.207682 35 V 0.079105 -0.202427 36 V 0.097066 -0.080037 37 V 0.130782 -0.220408 38 V 0.134653 -0.223535 39 V 0.148249 -0.239201 40 V 0.163246 -0.183414 41 V 0.169342 -0.213332 42 V 0.184627 -0.243094 43 V 0.193209 -0.210248 44 V 0.202729 -0.185523 45 V 0.207500 -0.241335 46 V 0.209043 -0.240901 47 V 0.211134 -0.227790 48 V 0.215975 -0.239488 49 V 0.219401 -0.240647 50 V 0.221920 -0.234863 51 V 0.226233 -0.247091 52 V 0.233684 -0.249050 53 V 0.269956 -0.070480 54 V 0.280089 -0.125984 55 V 0.285775 -0.105894 56 V 0.291382 -0.109247 57 V 0.322448 -0.042686 Total kinetic energy from orbitals=-3.449014016204D+01 Exact polarizability: 120.731 11.410 119.323 18.423 3.490 76.864 Approx polarizability: 95.240 15.581 98.099 20.908 3.370 65.979 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5962 -1.5126 -0.9064 -0.5388 0.1923 0.5146 Low frequencies --- 0.6768 57.3819 91.8921 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2598123 41.3791323 34.4284564 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5962 57.3819 91.8921 Red. masses -- 9.1985 3.7855 7.4142 Frc consts -- 1.1151 0.0073 0.0369 IR Inten -- 35.5279 0.1060 6.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 0.06 0.15 -0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 -0.03 0.11 -0.11 3 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 0.03 0.05 -0.01 4 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 0.10 0.11 -0.06 5 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 0.07 0.03 0.00 6 1 -0.11 0.04 0.14 0.07 0.05 -0.09 -0.06 0.15 -0.15 7 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 -0.01 0.01 8 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 -0.10 0.02 -0.01 9 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 0.11 0.01 0.00 10 8 0.27 0.16 -0.27 0.00 -0.09 0.04 -0.06 0.16 -0.13 11 6 0.00 0.02 -0.02 0.16 0.07 -0.27 -0.06 -0.09 0.06 12 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 -0.25 -0.04 0.13 13 1 0.08 0.05 -0.14 0.22 0.09 -0.40 -0.11 -0.13 0.07 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 -0.01 -0.12 0.08 15 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 -0.33 -0.12 0.24 16 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 -0.32 -0.02 0.13 17 1 0.24 0.03 -0.12 -0.06 0.05 0.14 0.18 0.14 -0.07 18 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 0.10 0.20 -0.13 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.8103 175.8513 223.0183 Red. masses -- 6.3127 10.7354 5.6727 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2274 6.3279 16.5161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 2 6 0.01 0.01 -0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 3 6 -0.06 0.04 -0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 4 6 -0.13 0.02 -0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 5 1 -0.06 0.05 -0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 6 1 0.07 0.01 -0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 7 6 -0.06 0.04 -0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 8 6 -0.04 0.03 -0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 9 16 0.14 -0.10 -0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 10 8 0.23 -0.17 0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 11 6 -0.19 0.03 0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 12 6 -0.15 0.01 0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 13 1 -0.24 0.02 0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 14 1 -0.26 0.03 0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 15 1 -0.23 0.01 0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 16 1 -0.16 -0.01 0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 17 1 -0.19 0.01 -0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 18 1 -0.08 0.00 -0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 19 8 0.09 0.22 0.04 0.34 -0.12 -0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7332 307.3331 329.2985 Red. masses -- 4.4667 12.7440 2.6945 Frc consts -- 0.1803 0.7092 0.1721 IR Inten -- 0.1948 57.5072 7.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 6 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 7 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 8 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 9 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 10 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 13 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 17 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 18 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1664 402.0438 429.1418 Red. masses -- 11.7505 2.5725 3.0361 Frc consts -- 0.8011 0.2450 0.3294 IR Inten -- 81.9634 0.1852 7.8768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 2 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 3 6 -0.01 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.02 0.03 5 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 6 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 7 6 0.16 -0.01 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 8 6 0.15 0.03 -0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 9 16 -0.18 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 10 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 11 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.01 0.02 -0.05 12 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 13 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 14 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 15 1 -0.09 -0.06 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 16 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 17 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 18 1 -0.17 0.11 0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 19 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9192 492.4204 550.1932 Red. masses -- 2.7991 3.6321 3.5549 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.3001 3.6485 2.4897 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 6 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 7 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 8 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 9 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 10 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 13 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 17 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 18 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2476 604.6274 721.5875 Red. masses -- 1.1493 1.4052 3.4750 Frc consts -- 0.2432 0.3027 1.0661 IR Inten -- 6.5128 4.0092 4.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 6 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 7 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 8 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 11 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 12 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 13 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 14 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 15 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 16 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 17 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 18 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7211 824.2781 840.9456 Red. masses -- 1.3371 5.2224 3.0400 Frc consts -- 0.4839 2.0906 1.2666 IR Inten -- 115.6783 0.1224 1.2025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 6 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 7 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 8 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 9 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 13 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 14 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 17 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 18 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.08 0.14 -0.16 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5120 920.2148 945.9447 Red. masses -- 2.6202 1.4089 1.5571 Frc consts -- 1.1511 0.7029 0.8209 IR Inten -- 4.6590 4.4367 7.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 5 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 6 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 7 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 8 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 9 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 10 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 13 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 14 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 17 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 18 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0918 981.8172 988.0970 Red. masses -- 1.5577 1.6253 1.5649 Frc consts -- 0.8285 0.9231 0.9002 IR Inten -- 3.4844 13.3381 44.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 6 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 7 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 8 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 9 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 10 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 13 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 17 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 18 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0025 1039.1610 1137.3145 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1866 115.9006 13.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 6 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 7 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 8 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 13 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 14 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 16 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 17 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 18 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7239 1160.5557 1182.5728 Red. masses -- 1.4847 11.1849 1.0784 Frc consts -- 1.1503 8.8759 0.8885 IR Inten -- 40.9176 200.9770 2.6817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 0.00 -0.01 2 6 0.04 0.06 0.01 0.00 0.05 0.02 0.02 -0.02 0.01 3 6 0.01 0.07 0.05 -0.08 0.00 0.05 0.02 0.01 0.02 4 6 -0.01 0.00 -0.03 0.03 0.01 0.00 0.00 0.02 -0.01 5 1 0.30 -0.16 0.28 0.33 -0.07 0.01 -0.15 0.14 -0.11 6 1 -0.15 0.18 -0.12 -0.08 0.17 -0.26 -0.15 0.10 -0.13 7 6 0.02 -0.10 0.00 0.02 -0.04 -0.02 0.00 0.03 0.00 8 6 -0.07 -0.03 -0.05 -0.02 -0.01 -0.01 -0.04 -0.03 -0.03 9 16 -0.02 -0.01 -0.01 0.33 0.14 0.11 0.00 0.00 0.00 10 8 0.00 0.01 0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 11 6 0.01 0.05 0.02 0.01 0.02 0.01 0.01 0.00 0.00 12 6 0.02 0.04 0.02 0.00 0.02 0.01 0.01 0.01 0.01 13 1 -0.08 -0.06 -0.04 -0.01 -0.01 0.03 0.03 0.02 0.02 14 1 0.20 -0.07 0.09 0.10 -0.04 0.04 -0.01 0.01 -0.01 15 1 0.00 -0.09 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.01 16 1 -0.16 0.13 -0.07 -0.05 0.06 -0.05 -0.05 0.03 -0.02 17 1 -0.33 -0.28 -0.39 -0.23 -0.21 -0.28 0.31 0.32 0.43 18 1 -0.01 -0.49 0.00 0.01 -0.23 -0.01 -0.05 -0.70 0.01 19 8 0.04 0.00 0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5168 1305.5637 1328.9120 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2668 1.3394 1.2953 IR Inten -- 0.3021 15.3414 17.5488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 2 6 0.02 0.02 0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 3 6 0.01 0.03 0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 -0.04 0.01 5 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 6 1 0.47 -0.33 0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 7 6 0.03 -0.12 -0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 8 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 12 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 13 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 14 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 15 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 16 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 17 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 18 1 0.01 0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2686 1371.2691 1435.2586 Red. masses -- 1.3860 2.4111 4.2107 Frc consts -- 1.4756 2.6713 5.1105 IR Inten -- 5.1541 31.9763 6.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 6 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 7 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 8 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 13 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 14 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 15 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 17 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 18 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9994 1604.9199 1763.8605 Red. masses -- 10.2209 8.7243 9.9428 Frc consts -- 13.5495 13.2400 18.2258 IR Inten -- 258.6838 48.8603 7.7134 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 6 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 7 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 8 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 9 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 13 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.08 -0.10 0.02 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 15 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 16 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 17 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 18 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2024 2723.4169 2729.5740 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0479 37.1313 41.5641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 6 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 7 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 12 6 0.12 -0.22 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 13 1 -0.16 0.21 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 16 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 17 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 18 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1511 2739.2810 2750.0866 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5770 34.8200 135.0640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.18 0.79 0.51 -0.03 -0.14 -0.09 -0.01 -0.05 -0.03 6 1 0.06 0.13 0.05 0.18 0.40 0.15 0.33 0.73 0.28 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 13 1 -0.09 0.10 -0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 14 1 0.03 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.03 -0.01 0.02 0.08 -0.02 0.05 0.10 -0.02 0.06 16 1 0.01 0.03 0.01 0.02 0.08 0.03 0.00 0.02 0.01 17 1 0.06 -0.14 0.06 0.04 -0.08 0.03 -0.07 0.18 -0.07 18 1 -0.06 0.00 -0.06 -0.57 0.01 -0.64 0.31 -0.01 0.35 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2534 2780.2977 2790.1350 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5141 217.4827 151.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 0.01 0.03 0.02 6 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.05 0.01 0.03 -0.02 0.00 -0.01 12 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.05 -0.01 13 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 0.17 -0.20 0.04 14 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 0.10 0.25 0.11 15 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 0.53 -0.06 0.32 16 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 -0.22 -0.58 -0.25 17 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 -0.02 0.06 -0.02 18 1 -0.13 0.00 -0.15 0.01 0.00 0.01 -0.03 0.00 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.835281915.395972100.89605 X 0.99861 -0.02361 0.04720 Y 0.02259 0.99950 0.02199 Z -0.04770 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55872 0.94223 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.8 (Joules/Mol) 82.43280 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.21 209.79 253.01 320.87 (Kelvin) 376.58 442.18 473.79 489.42 578.45 617.44 654.53 708.48 791.60 862.18 869.92 1038.20 1127.60 1185.95 1209.93 1242.40 1323.98 1361.00 1366.97 1412.61 1421.65 1476.19 1495.12 1636.34 1649.88 1669.78 1701.46 1790.58 1878.41 1912.01 1934.10 1972.95 2065.01 2158.16 2309.12 2537.80 2544.05 3918.38 3927.24 3936.71 3941.21 3956.76 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103169D-43 -43.986449 -101.282543 Total V=0 0.273617D+17 16.437143 37.847921 Vib (Bot) 0.155968D-57 -57.806965 -133.105456 Vib (Bot) 1 0.359981D+01 0.556280 1.280882 Vib (Bot) 2 0.223672D+01 0.349611 0.805010 Vib (Bot) 3 0.139229D+01 0.143731 0.330953 Vib (Bot) 4 0.114378D+01 0.058343 0.134339 Vib (Bot) 5 0.885811D+00 -0.052659 -0.121252 Vib (Bot) 6 0.741464D+00 -0.129910 -0.299129 Vib (Bot) 7 0.616219D+00 -0.210265 -0.484152 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566247 Vib (Bot) 9 0.545808D+00 -0.262960 -0.605488 Vib (Bot) 10 0.442662D+00 -0.353928 -0.814950 Vib (Bot) 11 0.406289D+00 -0.391165 -0.900692 Vib (Bot) 12 0.375453D+00 -0.425444 -0.979621 Vib (Bot) 13 0.336004D+00 -0.473655 -1.090631 Vib (Bot) 14 0.285179D+00 -0.544883 -1.254639 Vib (Bot) 15 0.249372D+00 -0.603153 -1.388811 Vib (Bot) 16 0.245786D+00 -0.609444 -1.403296 Vib (V=0) 0.413645D+03 2.616628 6.025008 Vib (V=0) 1 0.413437D+01 0.616410 1.419335 Vib (V=0) 2 0.279192D+01 0.445903 1.026730 Vib (V=0) 3 0.197935D+01 0.296523 0.682770 Vib (V=0) 4 0.174829D+01 0.242614 0.558639 Vib (V=0) 5 0.151718D+01 0.181038 0.416855 Vib (V=0) 6 0.139430D+01 0.144356 0.332391 Vib (V=0) 7 0.129355D+01 0.111784 0.257393 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124021D+01 0.093494 0.215278 Vib (V=0) 10 0.116779D+01 0.067366 0.155117 Vib (V=0) 11 0.114426D+01 0.058525 0.134758 Vib (V=0) 12 0.112527D+01 0.051258 0.118025 Vib (V=0) 13 0.110241D+01 0.042344 0.097500 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105714D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772683D+06 5.888001 13.557624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010369 -0.000018675 0.000002657 2 6 0.000000817 0.000021535 -0.000009468 3 6 0.000001632 0.000004384 -0.000025512 4 6 0.000013834 0.000001840 0.000021991 5 1 -0.000003675 -0.000001158 0.000002190 6 1 -0.000002632 0.000001213 0.000002027 7 6 -0.000009505 0.000003075 0.000004487 8 6 -0.000002728 -0.000001125 0.000002742 9 16 -0.000015812 -0.000010616 0.000025671 10 8 0.000002371 -0.000001952 -0.000024062 11 6 -0.000000095 -0.000000685 0.000000326 12 6 0.000002673 0.000001192 -0.000004140 13 1 0.000000153 0.000000230 -0.000000633 14 1 -0.000000135 0.000000007 0.000000077 15 1 0.000000096 0.000000202 -0.000000401 16 1 -0.000000088 -0.000000054 0.000000256 17 1 -0.000000691 -0.000001055 0.000001180 18 1 -0.000000468 0.000000426 0.000000966 19 8 0.000003883 0.000001215 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025671 RMS 0.000008579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025485 RMS 0.000004716 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03954 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01471 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02258 0.02423 0.02630 0.03172 0.04168 Eigenvalues --- 0.04363 0.04446 0.04895 0.05911 0.06552 Eigenvalues --- 0.06905 0.07359 0.08521 0.08583 0.09900 Eigenvalues --- 0.10373 0.10654 0.10713 0.10789 0.12766 Eigenvalues --- 0.14661 0.15050 0.16892 0.25871 0.26171 Eigenvalues --- 0.26761 0.26843 0.26967 0.27634 0.27935 Eigenvalues --- 0.28062 0.32375 0.34330 0.35816 0.38360 Eigenvalues --- 0.44618 0.50380 0.51259 0.58654 0.75687 Eigenvalues --- 0.76550 Eigenvectors required to have negative eigenvalues: R10 R6 R15 D25 D29 1 0.73388 0.45106 -0.15669 0.14906 -0.14620 D26 D2 D11 R7 R2 1 0.13785 -0.12792 0.11945 -0.11731 0.11721 Angle between quadratic step and forces= 73.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039593 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00002 0.00000 0.00002 0.00002 2.62300 R2 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 4.35593 -0.00001 0.00000 -0.00001 -0.00001 4.35592 R7 2.62391 0.00003 0.00000 0.00002 0.00002 2.62393 R8 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R9 2.81291 0.00001 0.00000 0.00001 0.00001 2.81291 R10 3.67281 0.00000 0.00000 0.00024 0.00024 3.67305 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R15 2.78075 0.00000 0.00000 -0.00002 -0.00002 2.78073 R16 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09831 0.00000 0.00000 0.00007 0.00007 2.09838 A6 1.62500 -0.00001 0.00000 -0.00015 -0.00015 1.62485 A7 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A8 1.82147 0.00001 0.00000 0.00014 0.00014 1.82161 A9 1.58807 0.00000 0.00000 -0.00011 -0.00011 1.58796 A10 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A11 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A12 1.70021 0.00000 0.00000 0.00003 0.00003 1.70025 A13 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A14 1.66689 0.00000 0.00000 0.00001 0.00001 1.66690 A15 1.58666 0.00000 0.00000 0.00006 0.00006 1.58672 A16 2.06051 0.00000 0.00000 0.00002 0.00002 2.06052 A17 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A18 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11449 A19 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A20 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A21 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A22 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A23 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A24 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A25 1.68397 0.00002 0.00000 0.00019 0.00019 1.68416 A26 1.80396 0.00000 0.00000 0.00003 0.00003 1.80399 A27 2.24485 0.00000 0.00000 0.00001 0.00001 2.24486 A28 2.08102 -0.00002 0.00000 -0.00025 -0.00025 2.08077 A29 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A30 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A31 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A32 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A33 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A34 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -3.04721 0.00000 0.00000 -0.00005 -0.00005 -3.04726 D2 0.46942 0.00000 0.00000 -0.00018 -0.00018 0.46924 D3 -1.15303 0.00000 0.00000 0.00003 0.00003 -1.15301 D4 -0.04170 0.00000 0.00000 0.00000 0.00000 -0.04170 D5 -2.80826 0.00000 0.00000 -0.00013 -0.00013 -2.80839 D6 1.85248 0.00000 0.00000 0.00007 0.00007 1.85255 D7 0.00415 0.00000 0.00000 -0.00009 -0.00009 0.00406 D8 2.98922 0.00000 0.00000 -0.00003 -0.00003 2.98920 D9 -3.00282 0.00000 0.00000 -0.00014 -0.00014 -3.00296 D10 -0.01774 0.00000 0.00000 -0.00007 -0.00007 -0.01782 D11 -0.41326 0.00000 0.00000 0.00052 0.00052 -0.41275 D12 2.72320 0.00000 0.00000 0.00068 0.00068 2.72389 D13 3.09101 0.00000 0.00000 0.00039 0.00039 3.09140 D14 -0.05570 0.00000 0.00000 0.00055 0.00055 -0.05515 D15 1.23037 0.00000 0.00000 0.00029 0.00029 1.23066 D16 -1.91634 0.00000 0.00000 0.00045 0.00045 -1.91589 D17 1.07577 0.00001 0.00000 0.00029 0.00029 1.07605 D18 -1.23280 0.00000 0.00000 0.00018 0.00018 -1.23262 D19 -3.07890 0.00001 0.00000 0.00027 0.00027 -3.07863 D20 0.89572 0.00000 0.00000 0.00016 0.00016 0.89588 D21 -1.02457 0.00000 0.00000 0.00024 0.00024 -1.02434 D22 2.95004 0.00000 0.00000 0.00013 0.00013 2.95018 D23 2.91539 0.00000 0.00000 0.00014 0.00014 2.91553 D24 -0.06807 0.00000 0.00000 0.00008 0.00008 -0.06798 D25 -0.51192 0.00000 0.00000 0.00003 0.00003 -0.51189 D26 2.78781 0.00000 0.00000 -0.00003 -0.00003 2.78777 D27 1.15140 0.00000 0.00000 0.00011 0.00011 1.15151 D28 -1.83205 0.00000 0.00000 0.00005 0.00005 -1.83201 D29 0.53437 0.00000 0.00000 0.00032 0.00032 0.53469 D30 -2.59001 0.00000 0.00000 0.00034 0.00034 -2.58966 D31 -2.88170 0.00000 0.00000 0.00021 0.00021 -2.88149 D32 0.27711 0.00000 0.00000 0.00024 0.00024 0.27734 D33 -1.19458 0.00000 0.00000 0.00025 0.00025 -1.19432 D34 1.96423 0.00000 0.00000 0.00028 0.00028 1.96450 D35 -0.89844 0.00000 0.00000 0.00030 0.00030 -0.89814 D36 -3.03676 0.00000 0.00000 0.00028 0.00028 -3.03648 D37 1.19656 0.00000 0.00000 0.00027 0.00027 1.19683 D38 -0.07253 0.00000 0.00000 -0.00057 -0.00057 -0.07309 D39 3.07430 -0.00001 0.00000 -0.00073 -0.00073 3.07357 D40 3.05120 0.00000 0.00000 -0.00059 -0.00059 3.05061 D41 -0.08516 0.00000 0.00000 -0.00076 -0.00076 -0.08592 D42 3.11143 0.00000 0.00000 -0.00005 -0.00005 3.11138 D43 -0.02705 0.00000 0.00000 -0.00004 -0.00004 -0.02709 D44 -0.01139 0.00000 0.00000 -0.00002 -0.00002 -0.01140 D45 3.13332 0.00000 0.00000 -0.00001 -0.00001 3.13331 D46 -3.13558 0.00000 0.00000 -0.00013 -0.00013 -3.13571 D47 -0.00727 0.00000 0.00000 -0.00013 -0.00013 -0.00740 D48 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D49 3.12877 0.00000 0.00000 0.00004 0.00004 3.12882 D50 -0.11373 0.00000 0.00000 -0.00035 -0.00035 -0.11408 D51 1.85600 0.00001 0.00000 -0.00013 -0.00013 1.85587 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.498709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,18) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4778 -DE/DX = 0.0 ! ! R6 R(2,9) 2.3051 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4885 -DE/DX = 0.0 ! ! R10 R(3,10) 1.9436 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0854 -DE/DX = 0.0 ! ! R12 R(7,8) 1.488 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3399 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3414 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4715 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4297 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0812 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0793 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.4026 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9022 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2243 -DE/DX = 0.0 ! ! A6 A(1,2,9) 93.1057 -DE/DX = 0.0 ! ! A7 A(6,2,8) 116.4889 -DE/DX = 0.0 ! ! A8 A(6,2,9) 104.3626 -DE/DX = 0.0 ! ! A9 A(8,2,9) 90.9897 -DE/DX = 0.0 ! ! A10 A(4,3,5) 121.2124 -DE/DX = 0.0 ! ! A11 A(4,3,7) 119.6188 -DE/DX = 0.0 ! ! A12 A(4,3,10) 97.4151 -DE/DX = 0.0 ! ! A13 A(5,3,7) 117.2093 -DE/DX = 0.0 ! ! A14 A(5,3,10) 95.506 -DE/DX = 0.0 ! ! A15 A(7,3,10) 90.9091 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0582 -DE/DX = 0.0 ! ! A17 A(1,4,17) 120.1637 -DE/DX = 0.0 ! ! A18 A(3,4,17) 121.1515 -DE/DX = 0.0 ! ! A19 A(3,7,8) 115.3008 -DE/DX = 0.0 ! ! A20 A(3,7,11) 120.6516 -DE/DX = 0.0 ! ! A21 A(8,7,11) 124.0397 -DE/DX = 0.0 ! ! A22 A(2,8,7) 115.2054 -DE/DX = 0.0 ! ! A23 A(2,8,12) 121.4618 -DE/DX = 0.0 ! ! A24 A(7,8,12) 123.3322 -DE/DX = 0.0 ! ! A25 A(2,9,10) 96.4843 -DE/DX = 0.0 ! ! A26 A(2,9,19) 103.359 -DE/DX = 0.0 ! ! A27 A(10,9,19) 128.6205 -DE/DX = 0.0 ! ! A28 A(3,10,9) 119.2336 -DE/DX = 0.0 ! ! A29 A(7,11,13) 123.517 -DE/DX = 0.0 ! ! A30 A(7,11,14) 123.4456 -DE/DX = 0.0 ! ! A31 A(13,11,14) 113.0372 -DE/DX = 0.0 ! ! A32 A(8,12,15) 123.6751 -DE/DX = 0.0 ! ! A33 A(8,12,16) 123.4097 -DE/DX = 0.0 ! ! A34 A(15,12,16) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -174.5923 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 26.8956 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -66.0639 -DE/DX = 0.0 ! ! D4 D(18,1,2,6) -2.3893 -DE/DX = 0.0 ! ! D5 D(18,1,2,8) -160.9014 -DE/DX = 0.0 ! ! D6 D(18,1,2,9) 106.1391 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.2376 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 171.2698 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -172.0489 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) -1.0166 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -23.6783 -DE/DX = 0.0 ! ! D12 D(1,2,8,12) 156.0281 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) 177.1021 -DE/DX = 0.0 ! ! D14 D(6,2,8,12) -3.1915 -DE/DX = 0.0 ! ! D15 D(9,2,8,7) 70.4952 -DE/DX = 0.0 ! ! D16 D(9,2,8,12) -109.7985 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 61.6368 -DE/DX = 0.0 ! ! D18 D(1,2,9,19) -70.6342 -DE/DX = 0.0 ! ! D19 D(6,2,9,10) -176.408 -DE/DX = 0.0 ! ! D20 D(6,2,9,19) 51.3209 -DE/DX = 0.0 ! ! D21 D(8,2,9,10) -58.7038 -DE/DX = 0.0 ! ! D22 D(8,2,9,19) 169.0251 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 167.0395 -DE/DX = 0.0 ! ! D24 D(5,3,4,17) -3.8999 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -29.331 -DE/DX = 0.0 ! ! D26 D(7,3,4,17) 159.7297 -DE/DX = 0.0 ! ! D27 D(10,3,4,1) 65.9704 -DE/DX = 0.0 ! ! D28 D(10,3,4,17) -104.9689 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 30.6174 -DE/DX = 0.0 ! ! D30 D(4,3,7,11) -148.3966 -DE/DX = 0.0 ! ! D31 D(5,3,7,8) -165.109 -DE/DX = 0.0 ! ! D32 D(5,3,7,11) 15.877 -DE/DX = 0.0 ! ! D33 D(10,3,7,8) -68.4441 -DE/DX = 0.0 ! ! D34 D(10,3,7,11) 112.5418 -DE/DX = 0.0 ! ! D35 D(4,3,10,9) -51.4768 -DE/DX = 0.0 ! ! D36 D(5,3,10,9) -173.9938 -DE/DX = 0.0 ! ! D37 D(7,3,10,9) 68.5579 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -4.1554 -DE/DX = 0.0 ! ! D39 D(3,7,8,12) 176.1444 -DE/DX = 0.0 ! ! D40 D(11,7,8,2) 174.821 -DE/DX = 0.0 ! ! D41 D(11,7,8,12) -4.8792 -DE/DX = 0.0 ! ! D42 D(3,7,11,13) 178.2718 -DE/DX = 0.0 ! ! D43 D(3,7,11,14) -1.5498 -DE/DX = 0.0 ! ! D44 D(8,7,11,13) -0.6524 -DE/DX = 0.0 ! ! D45 D(8,7,11,14) 179.5259 -DE/DX = 0.0 ! ! D46 D(2,8,12,15) -179.6557 -DE/DX = 0.0 ! ! D47 D(2,8,12,16) -0.4164 -DE/DX = 0.0 ! ! D48 D(7,8,12,15) 0.0263 -DE/DX = 0.0 ! ! D49 D(7,8,12,16) 179.2656 -DE/DX = 0.0 ! ! D50 D(2,9,10,3) -6.5161 -DE/DX = 0.0 ! ! 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,-0.00000438,0.00002551,-0.00001383,-0.00000184,-0.00002199,0.00000367 ,0.00000116,-0.00000219,0.00000263,-0.00000121,-0.00000203,0.00000951, -0.00000307,-0.00000449,0.00000273,0.00000112,-0.00000274,0.00001581,0 .00001062,-0.00002567,-0.00000237,0.00000195,0.00002406,0.00000009,0.0 0000069,-0.00000033,-0.00000267,-0.00000119,0.00000414,-0.00000015,-0. 00000023,0.00000063,0.00000013,0.,-0.00000008,-0.00000010,-0.00000020, 0.00000040,0.00000009,0.00000005,-0.00000026,0.00000069,0.00000105,-0. 00000118,0.00000047,-0.00000043,-0.00000097,-0.00000388,-0.00000121,0. 00000035|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:10:47 2018.