Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7516. 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 30-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.16718 0.35604 0. C -2.15911 1.77334 0.00004 C -0.91532 2.4439 0.00019 C 0.29113 1.75056 0.00025 C 0.28328 0.35177 0.00021 C -0.93081 -0.32811 0.00011 C -3.35097 -0.49426 -0.00009 C -3.33351 2.63496 -0.00001 H -0.90571 3.53415 0.00022 H 1.23472 2.29327 0.00033 H 1.22075 -0.20145 0.00026 H -0.93298 -1.41841 0.00009 H -3.58961 -1.02071 -0.91112 H -3.57607 3.15728 -0.91151 S -5.17924 1.06055 0.00111 O -5.82171 1.05859 1.26942 O -5.82324 1.05867 -1.26642 H -3.57552 3.15807 0.91118 H -3.58906 -1.0216 0.91057 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4173 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.413 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4575 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.413 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4566 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3915 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3915 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0789 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0789 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.426 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0782 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4217 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6319 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.0152 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.3529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6562 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9399 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4038 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7846 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8349 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3806 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.564 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2093 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2267 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.57 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2241 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2059 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7933 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8445 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3621 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6682 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.9323 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 117.666 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 98.5134 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 115.1763 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 98.5176 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.9035 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.2696 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 117.9012 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.2576 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 115.3993 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 98.2621 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 80.8429 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.108 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1056 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1883 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1858 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.2012 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9975 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9973 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.564 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0311 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -107.6303 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.4386 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9663 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 72.3672 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0021 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0019 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -106.9384 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0309 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 107.0048 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 73.064 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9666 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -72.9927 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.002 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9977 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9998 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0021 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9978 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0006 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.033 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -108.2215 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 108.2848 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.359 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 130.3866 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -13.1071 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.4241 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 13.1697 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -130.324 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.033 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 108.1318 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -108.1954 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3049 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -130.5303 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 13.1425 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.3701 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -13.2053 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 130.4675 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 -2.167183 0.356037 0.000000 2 6 0 -2.159112 1.773344 0.000038 3 6 0 -0.915320 2.443896 0.000186 4 6 0 0.291130 1.750563 0.000251 5 6 0 0.283281 0.351768 0.000212 6 6 0 -0.930814 -0.328115 0.000110 7 6 0 -3.350975 -0.494256 -0.000090 8 6 0 -3.333512 2.634961 -0.000010 9 1 0 -0.905712 3.534149 0.000222 10 1 0 1.234721 2.293265 0.000328 11 1 0 1.220751 -0.201450 0.000259 12 1 0 -0.932977 -1.418412 0.000087 13 1 0 -3.589609 -1.020708 -0.911119 14 1 0 -3.576070 3.157282 -0.911505 15 16 0 -5.179243 1.060554 0.001111 16 8 0 -5.821711 1.058594 1.269417 17 8 0 -5.823241 1.058671 -1.266421 18 1 0 -3.575522 3.158069 0.911182 19 1 0 -3.589065 -1.021596 0.910570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417330 0.000000 3 C 2.434403 1.413032 0.000000 4 C 2.826306 2.450348 1.391486 0.000000 5 C 2.450468 2.825980 2.411150 1.398817 0.000000 6 C 1.413037 2.434101 2.772054 2.411234 1.391498 7 C 1.457519 2.561747 3.816432 4.278334 3.731430 8 C 2.560043 1.456571 2.425728 3.730977 4.277168 9 H 3.419314 2.161353 1.090295 2.147932 3.397242 10 H 3.914818 3.433427 2.155311 1.088526 2.162094 11 H 3.433495 3.914497 3.400096 2.162071 1.088531 12 H 2.161466 3.419169 3.862348 3.397181 2.147748 13 H 2.179188 3.268525 4.470546 4.854964 4.208740 14 H 3.265391 2.180359 2.901670 4.214901 4.857646 15 S 3.093356 3.103105 4.482708 5.513719 5.508316 16 O 3.931995 3.941678 5.253825 6.281435 6.275461 17 O 3.932464 3.942146 5.254601 6.282412 6.276439 18 H 3.265740 2.180336 2.901143 4.214483 4.857525 19 H 2.179165 3.268872 4.470721 4.854839 4.208318 6 7 8 9 10 6 C 0.000000 7 C 2.425857 0.000000 8 C 3.814810 3.129266 0.000000 9 H 3.862346 4.712468 2.588967 0.000000 10 H 3.400173 5.366459 4.580994 2.474115 0.000000 11 H 2.155290 4.581093 5.365309 4.298435 2.494754 12 H 1.090299 2.588586 4.710881 4.952636 4.298309 13 H 2.894687 1.078922 3.776191 5.364752 5.923454 14 H 4.469498 3.770288 1.078182 2.846768 4.972090 15 S 4.469625 2.400000 2.426001 4.937787 6.531348 16 O 5.239750 3.182378 3.207415 5.648564 7.275179 17 O 5.240527 3.182338 3.207372 5.649289 7.276242 18 H 4.469677 3.770983 1.078184 2.845904 4.971517 19 H 2.894158 1.078924 3.776887 5.365066 5.923323 11 12 13 14 15 11 H 0.000000 12 H 2.473771 0.000000 13 H 4.964006 2.836575 0.000000 14 H 5.926372 5.362268 4.178012 0.000000 15 S 6.523234 4.916915 2.773220 2.792723 0.000000 16 O 7.265999 5.625520 3.749735 3.768795 1.421749 17 O 7.267063 5.626248 3.072323 3.095143 1.421750 18 H 5.926245 5.362585 4.558855 1.822687 2.792798 19 H 4.963430 2.835709 1.821689 4.558854 2.773289 16 17 18 19 16 O 0.000000 17 O 2.535838 0.000000 18 H 3.095399 3.768510 0.000000 19 H 3.072567 3.749446 4.179687 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 0.826408 -0.704381 -0.000522 2 6 0 0.834479 0.712926 -0.000484 3 6 0 2.078271 1.383478 -0.000336 4 6 0 3.284721 0.690145 -0.000271 5 6 0 3.276872 -0.708650 -0.000310 6 6 0 2.062777 -1.388533 -0.000412 7 6 0 -0.357384 -1.554674 -0.000612 8 6 0 -0.339921 1.574543 -0.000532 9 1 0 2.087879 2.473731 -0.000300 10 1 0 4.228312 1.232847 -0.000194 11 1 0 4.214342 -1.261868 -0.000263 12 1 0 2.060614 -2.478830 -0.000435 13 1 0 -0.596018 -2.081126 -0.911641 14 1 0 -0.582479 2.096864 -0.912027 15 16 0 -2.185652 0.000136 0.000589 16 8 0 -2.828120 -0.001824 1.268895 17 8 0 -2.829650 -0.001747 -1.266943 18 1 0 -0.581931 2.097651 0.910660 19 1 0 -0.595474 -2.082014 0.910048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3340606 0.5681069 0.5071234 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 329.1552012080 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) = 0.467546625109E-01 A.U. after 21 cycles NFock= 20 Conv=0.98D-08 -V/T= 1.0014 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=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=2.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.29D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.89D-06 Max=3.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.44D-07 Max=9.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.55D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.71D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.14D-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 -- -1.19622 -1.10849 -1.10326 -0.99715 -0.98890 Alpha occ. eigenvalues -- -0.88761 -0.85209 -0.77979 -0.74385 -0.73110 Alpha occ. eigenvalues -- -0.63011 -0.58327 -0.58172 -0.57834 -0.55811 Alpha occ. eigenvalues -- -0.55416 -0.54579 -0.54036 -0.52437 -0.52268 Alpha occ. eigenvalues -- -0.46977 -0.45960 -0.45826 -0.45332 -0.45031 Alpha occ. eigenvalues -- -0.38914 -0.35841 -0.34784 -0.31621 Alpha virt. eigenvalues -- -0.07842 0.00417 0.00480 0.00512 0.05228 Alpha virt. eigenvalues -- 0.08910 0.09607 0.13654 0.15053 0.16276 Alpha virt. eigenvalues -- 0.17587 0.17790 0.17812 0.18437 0.20219 Alpha virt. eigenvalues -- 0.20504 0.20679 0.21089 0.21811 0.21905 Alpha virt. eigenvalues -- 0.22104 0.22259 0.22824 0.26189 0.26559 Alpha virt. eigenvalues -- 0.26821 0.28431 0.30965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.972909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973642 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166372 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143594 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143360 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166979 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.480265 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.475751 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848301 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852187 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852224 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848376 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832639 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.833245 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.325808 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.709210 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.709224 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833259 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832654 Mulliken charges: 1 1 C 0.027091 2 C 0.026358 3 C -0.166372 4 C -0.143594 5 C -0.143360 6 C -0.166979 7 C -0.480265 8 C -0.475751 9 H 0.151699 10 H 0.147813 11 H 0.147776 12 H 0.151624 13 H 0.167361 14 H 0.166755 15 S 1.674192 16 O -0.709210 17 O -0.709224 18 H 0.166741 19 H 0.167346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027091 2 C 0.026358 3 C -0.014674 4 C 0.004219 5 C 0.004416 6 C -0.015355 7 C -0.145558 8 C -0.142256 15 S 1.674192 16 O -0.709210 17 O -0.709224 APT charges: 1 1 C 0.027091 2 C 0.026358 3 C -0.166372 4 C -0.143594 5 C -0.143360 6 C -0.166979 7 C -0.480265 8 C -0.475751 9 H 0.151699 10 H 0.147813 11 H 0.147776 12 H 0.151624 13 H 0.167361 14 H 0.166755 15 S 1.674192 16 O -0.709210 17 O -0.709224 18 H 0.166741 19 H 0.167346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027091 2 C 0.026358 3 C -0.014674 4 C 0.004219 5 C 0.004416 6 C -0.015355 7 C -0.145558 8 C -0.142256 15 S 1.674192 16 O -0.709210 17 O -0.709224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0445 Y= 0.0003 Z= -0.0016 Tot= 3.0445 N-N= 3.291552012080D+02 E-N=-5.866733628342D+02 KE=-3.412307328521D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.111 1.418 131.324 -0.009 0.001 44.897 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 0.000000754 0.000141690 -0.000002842 2 6 0.000000249 -0.000145693 -0.000002974 3 6 0.000046655 -0.000053498 0.000005573 4 6 -0.000036592 0.000020515 0.000000030 5 6 -0.000036342 -0.000020101 0.000000167 6 6 0.000048177 0.000052089 0.000005519 7 6 -0.051691925 0.043927535 0.000032208 8 6 -0.051429228 -0.043836137 0.000029747 9 1 0.000012836 0.000018775 -0.000000029 10 1 -0.000020251 -0.000004570 -0.000000377 11 1 -0.000020770 0.000005074 -0.000000413 12 1 0.000012089 -0.000017648 -0.000000057 13 1 -0.000019259 -0.000026216 0.000007923 14 1 -0.000018450 0.000030571 0.000007061 15 16 0.103241213 -0.000100426 -0.000061078 16 8 -0.000033176 0.000001828 -0.000039334 17 8 -0.000032524 0.000001795 0.000038600 18 1 -0.000011193 0.000039653 -0.000009479 19 1 -0.000012263 -0.000035236 -0.000010243 ------------------------------------------------------------------- Cartesian Forces: Max 0.103241213 RMS 0.018650567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064538680 RMS 0.008904919 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 --- -0.03916 -0.00498 -0.00401 0.00414 0.00909 Eigenvalues --- 0.01037 0.01142 0.01238 0.01741 0.02178 Eigenvalues --- 0.02198 0.02642 0.02676 0.02778 0.02949 Eigenvalues --- 0.03335 0.03391 0.03513 0.04100 0.04456 Eigenvalues --- 0.04978 0.05027 0.05192 0.06109 0.08679 Eigenvalues --- 0.10890 0.10905 0.11275 0.11284 0.13090 Eigenvalues --- 0.15035 0.15287 0.16486 0.23038 0.25717 Eigenvalues --- 0.25788 0.26212 0.26507 0.27092 0.27172 Eigenvalues --- 0.27771 0.28123 0.39337 0.40328 0.47371 Eigenvalues --- 0.50085 0.51325 0.52626 0.53473 0.54350 Eigenvalues --- 0.68221 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A24 1 0.66545 0.63105 -0.18552 -0.09660 -0.09648 A28 A30 D22 D19 D21 1 -0.09496 -0.09483 0.07786 0.07782 -0.07747 RFO step: Lambda0=7.041201079D-02 Lambda=-1.43373246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03659958 RMS(Int)= 0.00569155 Iteration 2 RMS(Cart)= 0.00802156 RMS(Int)= 0.00080063 Iteration 3 RMS(Cart)= 0.00002299 RMS(Int)= 0.00080049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67837 -0.00595 0.00000 0.00185 0.00174 2.68011 R2 2.67025 -0.00035 0.00000 0.00210 0.00210 2.67235 R3 2.75431 -0.00297 0.00000 -0.00715 -0.00696 2.74735 R4 2.67024 -0.00035 0.00000 0.00190 0.00186 2.67210 R5 2.75252 -0.00299 0.00000 -0.01728 -0.01755 2.73497 R6 2.62953 0.00029 0.00000 -0.00096 -0.00096 2.62857 R7 2.06036 0.00002 0.00000 0.00033 0.00033 2.06069 R8 2.64338 0.00071 0.00000 0.00013 0.00018 2.64356 R9 2.05702 -0.00002 0.00000 -0.00002 -0.00002 2.05699 R10 2.62955 0.00029 0.00000 -0.00083 -0.00079 2.62876 R11 2.05703 -0.00002 0.00000 0.00001 0.00001 2.05703 R12 2.06037 0.00002 0.00000 0.00040 0.00040 2.06076 R13 2.03887 0.00001 0.00000 -0.00031 -0.00031 2.03856 R14 4.53534 -0.06454 0.00000 -0.02492 -0.02465 4.51069 R15 2.03887 0.00001 0.00000 0.00030 0.00030 2.03917 R16 2.03747 0.00001 0.00000 -0.00760 -0.00760 2.02987 R17 4.58448 -0.06425 0.00000 0.25998 0.25980 4.84428 R18 2.03747 0.00001 0.00000 -0.00699 -0.00699 2.03048 R19 2.68672 -0.00002 0.00000 -0.00187 -0.00187 2.68484 R20 2.68672 -0.00002 0.00000 -0.00144 -0.00144 2.68528 A1 2.07052 0.00140 0.00000 -0.00311 -0.00316 2.06735 A2 2.19938 -0.00642 0.00000 0.01019 0.01014 2.20952 A3 2.01329 0.00502 0.00000 -0.00709 -0.00699 2.00630 A4 2.07094 0.00141 0.00000 -0.00028 -0.00013 2.07081 A5 2.19807 -0.00644 0.00000 0.00132 0.00077 2.19884 A6 2.01418 0.00503 0.00000 -0.00104 -0.00066 2.01352 A7 2.12554 -0.00126 0.00000 0.00193 0.00183 2.12738 A8 2.07406 0.00064 0.00000 -0.00207 -0.00202 2.07204 A9 2.08358 0.00062 0.00000 0.00014 0.00018 2.08377 A10 2.08679 -0.00015 0.00000 -0.00105 -0.00106 2.08572 A11 2.09805 0.00007 0.00000 0.00045 0.00046 2.09851 A12 2.09835 0.00008 0.00000 0.00060 0.00060 2.09895 A13 2.08689 -0.00015 0.00000 -0.00045 -0.00042 2.08647 A14 2.09831 0.00008 0.00000 0.00035 0.00033 2.09864 A15 2.09799 0.00007 0.00000 0.00010 0.00009 2.09808 A16 2.12569 -0.00126 0.00000 0.00296 0.00293 2.12863 A17 2.07423 0.00064 0.00000 -0.00130 -0.00129 2.07294 A18 2.08326 0.00062 0.00000 -0.00166 -0.00164 2.08162 A19 2.05370 0.00002 0.00000 0.00862 0.00908 2.06277 A20 1.81396 -0.00007 0.00000 0.04787 0.04835 1.86231 A21 2.05366 0.00002 0.00000 0.00249 0.00295 2.05661 A22 1.71938 0.00002 0.00000 -0.05364 -0.05349 1.66590 A23 2.01020 -0.00003 0.00000 0.01458 0.01277 2.02298 A24 1.71946 0.00003 0.00000 -0.03955 -0.04037 1.67909 A25 2.05780 0.00003 0.00000 0.03073 0.02726 2.08506 A26 1.80240 -0.00014 0.00000 -0.01889 -0.01909 1.78331 A27 2.05776 0.00003 0.00000 0.02451 0.02174 2.07951 A28 1.71492 0.00005 0.00000 -0.07259 -0.07202 1.64290 A29 2.01410 -0.00004 0.00000 0.02974 0.02425 2.03835 A30 1.71500 0.00005 0.00000 -0.05740 -0.05651 1.65849 A31 1.41097 0.01307 0.00000 -0.04051 -0.04078 1.37019 A32 1.92175 -0.00285 0.00000 0.00048 0.00040 1.92215 A33 1.92171 -0.00285 0.00000 -0.01056 -0.01056 1.91115 A34 1.92315 -0.00283 0.00000 0.00884 0.00854 1.93169 A35 1.92311 -0.00284 0.00000 -0.00261 -0.00297 1.92014 A36 2.20263 0.00222 0.00000 0.02013 0.02006 2.22269 D1 0.00000 0.00000 0.00000 -0.00008 -0.00031 -0.00031 D2 -3.14155 0.00000 0.00000 0.00556 0.00508 -3.13647 D3 3.14154 0.00000 0.00000 -0.00572 -0.00602 3.13553 D4 0.00000 0.00000 0.00000 -0.00008 -0.00063 -0.00064 D5 -0.00004 0.00000 0.00000 -0.00313 -0.00295 -0.00298 D6 3.14159 0.00000 0.00000 -0.00088 -0.00081 3.14077 D7 -3.14159 0.00000 0.00000 0.00191 0.00211 -3.13948 D8 0.00004 0.00000 0.00000 0.00416 0.00424 0.00428 D9 1.87735 -0.00001 0.00000 -0.05493 -0.05503 1.82231 D10 -0.00054 0.00000 0.00000 -0.02396 -0.02475 -0.02530 D11 -1.87850 0.00000 0.00000 -0.00738 -0.00769 -1.88619 D12 -1.26429 -0.00001 0.00000 -0.06040 -0.06057 -1.32486 D13 3.14100 0.00000 0.00000 -0.02943 -0.03029 3.11071 D14 1.26305 0.00000 0.00000 -0.01285 -0.01322 1.24982 D15 0.00004 0.00000 0.00000 0.00325 0.00337 0.00340 D16 -3.14159 0.00000 0.00000 0.00095 0.00095 -3.14063 D17 3.14159 0.00000 0.00000 -0.00181 -0.00146 3.14013 D18 -0.00003 0.00000 0.00000 -0.00411 -0.00387 -0.00390 D19 -1.86643 0.00002 0.00000 0.11028 0.11144 -1.75498 D20 0.00054 0.00000 0.00000 0.02369 0.02332 0.02386 D21 1.86759 -0.00001 0.00000 -0.04717 -0.04813 1.81945 D22 1.27521 0.00002 0.00000 0.11576 0.11668 1.39188 D23 -3.14101 0.00000 0.00000 0.02917 0.02855 -3.11246 D24 -1.27396 -0.00001 0.00000 -0.04169 -0.04290 -1.31686 D25 -0.00004 0.00000 0.00000 -0.00322 -0.00318 -0.00322 D26 3.14155 0.00000 0.00000 -0.00337 -0.00341 3.13814 D27 3.14159 0.00000 0.00000 -0.00091 -0.00075 3.14083 D28 -0.00001 0.00000 0.00000 -0.00106 -0.00098 -0.00099 D29 0.00000 0.00000 0.00000 -0.00002 -0.00011 -0.00011 D30 3.14159 0.00000 0.00000 -0.00016 -0.00020 3.14139 D31 -3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D32 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 D33 0.00004 0.00000 0.00000 0.00322 0.00319 0.00323 D34 -3.14159 0.00000 0.00000 0.00095 0.00105 -3.14054 D35 -3.14155 0.00000 0.00000 0.00335 0.00328 -3.13827 D36 0.00001 0.00000 0.00000 0.00108 0.00114 0.00115 D37 0.00058 0.00000 0.00000 0.02532 0.02509 0.02567 D38 -1.88882 -0.00146 0.00000 0.02938 0.02930 -1.85952 D39 1.88993 0.00146 0.00000 0.00960 0.00969 1.89962 D40 -2.11811 -0.00001 0.00000 0.02086 0.02140 -2.09671 D41 2.27567 -0.00147 0.00000 0.02492 0.02560 2.30128 D42 -0.22876 0.00145 0.00000 0.00514 0.00600 -0.22276 D43 2.11925 0.00001 0.00000 0.02855 0.02757 2.14682 D44 0.22985 -0.00145 0.00000 0.03261 0.03177 0.26163 D45 -2.27458 0.00147 0.00000 0.01283 0.01217 -2.26242 D46 -0.00058 0.00000 0.00000 -0.02530 -0.02497 -0.02554 D47 1.88726 0.00146 0.00000 -0.03875 -0.03872 1.84853 D48 -1.88837 -0.00147 0.00000 -0.00063 -0.00061 -1.88897 D49 2.11717 0.00000 0.00000 -0.02466 -0.02493 2.09224 D50 -2.27818 0.00147 0.00000 -0.03812 -0.03869 -2.31688 D51 0.22938 -0.00146 0.00000 0.00001 -0.00058 0.22880 D52 -2.11831 -0.00001 0.00000 -0.02478 -0.02389 -2.14220 D53 -0.23048 0.00146 0.00000 -0.03824 -0.03765 -0.26812 D54 2.27709 -0.00147 0.00000 -0.00011 0.00047 2.27756 Item Value Threshold Converged? Maximum Force 0.064539 0.000450 NO RMS Force 0.008905 0.000300 NO Maximum Displacement 0.148476 0.001800 NO RMS Displacement 0.041675 0.001200 NO Predicted change in Energy= 1.513014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164515 0.382869 -0.012445 2 6 0 -2.135192 1.800819 -0.012580 3 6 0 -0.880631 2.452960 0.002626 4 6 0 0.316027 1.743940 0.013576 5 6 0 0.288134 0.345308 0.013458 6 6 0 -0.935441 -0.316392 0.002532 7 6 0 -3.349387 -0.459545 -0.019645 8 6 0 -3.288444 2.675220 -0.020711 9 1 0 -0.856760 3.543170 0.003458 10 1 0 1.266930 2.273634 0.021952 11 1 0 1.217357 -0.221599 0.021769 12 1 0 -0.951907 -1.406777 0.003491 13 1 0 -3.621833 -0.947881 -0.942154 14 1 0 -3.599673 3.130717 -0.942383 15 16 0 -5.233153 1.005680 0.026111 16 8 0 -5.841526 0.980024 1.309767 17 8 0 -5.883814 0.981355 -1.236924 18 1 0 -3.572174 3.175650 0.886806 19 1 0 -3.594175 -0.992532 0.886125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418253 0.000000 3 C 2.435951 1.414016 0.000000 4 C 2.829537 2.452019 1.390978 0.000000 5 C 2.453073 2.826959 2.410047 1.398911 0.000000 6 C 1.414148 2.433560 2.769894 2.410656 1.391079 7 C 1.453836 2.565846 3.818107 4.276882 3.725647 8 C 2.553068 1.447285 2.418162 3.722992 4.268673 9 H 3.420230 2.161119 1.090472 2.147733 3.396646 10 H 3.918034 3.434994 2.155122 1.088514 2.162535 11 H 3.435638 3.915474 3.399292 2.162361 1.088535 12 H 2.161830 3.418932 3.860395 3.396289 2.146533 13 H 2.181520 3.260300 4.469062 4.864777 4.227691 14 H 3.236531 2.185833 2.957293 4.262595 4.877210 15 S 3.131441 3.198610 4.586896 5.598088 5.560653 16 O 3.952879 4.019853 5.337475 6.338702 6.297302 17 O 3.961151 4.027742 5.360405 6.370503 6.329372 18 H 3.254194 2.182652 2.923774 4.234434 4.865753 19 H 2.177863 3.277059 4.473847 4.851732 4.198057 6 7 8 9 10 6 C 0.000000 7 C 2.418289 0.000000 8 C 3.806167 3.135358 0.000000 9 H 3.860364 4.715449 2.582055 0.000000 10 H 3.399860 5.364922 4.573240 2.474292 0.000000 11 H 2.154970 4.573127 5.356828 4.298346 2.495725 12 H 1.090510 2.577925 4.703477 4.950862 4.297558 13 H 2.916832 1.078759 3.753274 5.358111 5.933604 14 H 4.457977 3.715383 1.074160 2.930581 5.034715 15 S 4.496528 2.386955 2.563484 5.058872 6.622598 16 O 5.240156 3.170245 3.340972 5.755351 7.339077 17 O 5.263724 3.159316 3.329309 5.776913 7.374815 18 H 4.464153 3.753123 1.074486 2.879036 4.997853 19 H 2.882147 1.079081 3.790545 5.370767 5.919880 11 12 13 14 15 11 H 0.000000 12 H 2.471980 0.000000 13 H 4.987423 2.869379 0.000000 14 H 5.947385 5.337996 4.078658 0.000000 15 S 6.566225 4.914218 2.711142 2.849915 0.000000 16 O 7.275347 5.595673 3.703377 3.837130 1.420757 17 O 7.311500 5.618319 2.987540 3.150208 1.420988 18 H 5.935418 5.352073 4.511216 1.829947 2.865034 19 H 4.948968 2.816420 1.829033 4.510505 2.723734 16 17 18 19 16 O 0.000000 17 O 2.547043 0.000000 18 H 3.185849 3.829992 0.000000 19 H 3.020106 3.694051 4.168241 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 0.824551 -0.679160 -0.019106 2 6 0 0.880498 0.737988 -0.017399 3 6 0 2.147031 1.366430 0.002468 4 6 0 3.330124 0.635046 0.016220 5 6 0 3.275970 -0.762815 0.014288 6 6 0 2.040224 -1.401402 -0.001216 7 6 0 -0.375905 -1.499161 -0.030989 8 6 0 -0.256099 1.633906 -0.027995 9 1 0 2.191370 2.455998 0.004721 10 1 0 4.290776 1.146775 0.028173 11 1 0 4.194352 -1.347085 0.024755 12 1 0 2.003281 -2.491285 -0.001655 13 1 0 -0.654616 -1.981206 -0.954933 14 1 0 -0.555864 2.096254 -0.950055 15 16 0 -2.231954 0.001136 0.010788 16 8 0 -2.844674 -0.014600 1.292536 17 8 0 -2.879044 -0.009477 -1.254270 18 1 0 -0.533189 2.138508 0.879264 19 1 0 -0.633462 -2.028522 0.873366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3310188 0.5555737 0.4974907 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 328.1671821824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000642 -0.000681 0.005498 Ang= -0.64 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) = 0.617471744159E-01 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0018 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 0.000750006 -0.001138000 -0.000232011 2 6 0.001238909 0.000381006 -0.000201505 3 6 0.000147266 -0.000052493 0.000415450 4 6 -0.000089914 -0.000035805 0.000003837 5 6 -0.000111207 0.000044542 0.000010399 6 6 0.000141353 0.000054924 0.000393171 7 6 -0.050667102 0.038538202 0.001186113 8 6 -0.046522503 -0.038460964 0.001063780 9 1 0.000001433 -0.000009071 -0.000008621 10 1 -0.000013574 -0.000012035 -0.000029934 11 1 -0.000007291 0.000009089 -0.000032161 12 1 -0.000013046 0.000005851 -0.000016147 13 1 0.001096906 -0.000796056 -0.000108426 14 1 0.000426324 0.000508404 -0.000487721 15 16 0.092586436 0.001559958 -0.002049888 16 8 -0.000509234 -0.000240206 -0.000117381 17 8 -0.000643165 -0.000217065 0.000219736 18 1 0.000858432 0.001234325 0.000211630 19 1 0.001329970 -0.001374606 -0.000220319 ------------------------------------------------------------------- Cartesian Forces: Max 0.092586436 RMS 0.016905709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057034773 RMS 0.007734608 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 --- -0.04318 -0.00490 -0.00417 0.00413 0.00907 Eigenvalues --- 0.01036 0.01142 0.01238 0.01741 0.02177 Eigenvalues --- 0.02198 0.02642 0.02675 0.02777 0.02949 Eigenvalues --- 0.03355 0.03390 0.03511 0.04091 0.04453 Eigenvalues --- 0.04974 0.05012 0.05200 0.06115 0.08674 Eigenvalues --- 0.10855 0.10905 0.11274 0.11283 0.13080 Eigenvalues --- 0.15035 0.15286 0.16485 0.23032 0.25717 Eigenvalues --- 0.25787 0.26211 0.26507 0.27087 0.27166 Eigenvalues --- 0.27770 0.28123 0.39335 0.40301 0.47359 Eigenvalues --- 0.50085 0.51325 0.52618 0.53472 0.54350 Eigenvalues --- 0.68219 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A22 1 0.68853 0.60860 -0.18146 -0.10020 -0.09795 D22 A24 D19 A30 D12 1 0.09490 -0.09457 0.09340 -0.09152 -0.07785 RFO step: Lambda0=5.846917146D-02 Lambda=-1.36660931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.04074515 RMS(Int)= 0.00618086 Iteration 2 RMS(Cart)= 0.00875698 RMS(Int)= 0.00070054 Iteration 3 RMS(Cart)= 0.00002778 RMS(Int)= 0.00070031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68011 -0.00397 0.00000 0.00320 0.00314 2.68325 R2 2.67235 -0.00030 0.00000 0.00200 0.00200 2.67435 R3 2.74735 -0.00190 0.00000 -0.00638 -0.00616 2.74119 R4 2.67210 -0.00028 0.00000 0.00130 0.00126 2.67337 R5 2.73497 -0.00126 0.00000 -0.01553 -0.01578 2.71919 R6 2.62857 0.00020 0.00000 -0.00088 -0.00088 2.62769 R7 2.06069 -0.00001 0.00000 0.00026 0.00026 2.06095 R8 2.64356 0.00056 0.00000 0.00002 0.00006 2.64362 R9 2.05699 -0.00002 0.00000 -0.00004 -0.00004 2.05695 R10 2.62876 0.00021 0.00000 -0.00077 -0.00073 2.62803 R11 2.05703 -0.00001 0.00000 0.00009 0.00009 2.05712 R12 2.06076 -0.00001 0.00000 0.00041 0.00041 2.06117 R13 2.03856 0.00018 0.00000 -0.00008 -0.00008 2.03848 R14 4.51069 -0.05703 0.00000 -0.02808 -0.02781 4.48288 R15 2.03917 0.00019 0.00000 0.00105 0.00105 2.04022 R16 2.02987 0.00051 0.00000 -0.00568 -0.00568 2.02418 R17 4.84428 -0.05492 0.00000 0.26554 0.26533 5.10961 R18 2.03048 0.00053 0.00000 -0.00453 -0.00453 2.02595 R19 2.68484 0.00012 0.00000 -0.00179 -0.00179 2.68305 R20 2.68528 0.00010 0.00000 -0.00114 -0.00114 2.68414 A1 2.06735 0.00101 0.00000 -0.00413 -0.00419 2.06316 A2 2.20952 -0.00513 0.00000 0.01009 0.01006 2.21957 A3 2.00630 0.00412 0.00000 -0.00601 -0.00594 2.00036 A4 2.07081 0.00110 0.00000 0.00052 0.00067 2.07148 A5 2.19884 -0.00538 0.00000 -0.00144 -0.00199 2.19685 A6 2.01352 0.00428 0.00000 0.00088 0.00125 2.01477 A7 2.12738 -0.00105 0.00000 0.00160 0.00150 2.12888 A8 2.07204 0.00053 0.00000 -0.00170 -0.00166 2.07038 A9 2.08377 0.00052 0.00000 0.00010 0.00014 2.08391 A10 2.08572 -0.00003 0.00000 -0.00109 -0.00110 2.08462 A11 2.09851 0.00002 0.00000 0.00046 0.00047 2.09897 A12 2.09895 0.00001 0.00000 0.00063 0.00063 2.09959 A13 2.08647 -0.00001 0.00000 -0.00017 -0.00015 2.08632 A14 2.09864 0.00000 0.00000 0.00021 0.00020 2.09884 A15 2.09808 0.00001 0.00000 -0.00004 -0.00005 2.09803 A16 2.12863 -0.00102 0.00000 0.00324 0.00322 2.13185 A17 2.07294 0.00049 0.00000 -0.00158 -0.00157 2.07137 A18 2.08162 0.00052 0.00000 -0.00167 -0.00166 2.07995 A19 2.06277 -0.00035 0.00000 0.00812 0.00868 2.07146 A20 1.86231 -0.00022 0.00000 0.05097 0.05130 1.91362 A21 2.05661 -0.00054 0.00000 -0.00285 -0.00249 2.05411 A22 1.66590 0.00095 0.00000 -0.05054 -0.05019 1.61571 A23 2.02298 -0.00014 0.00000 0.00964 0.00837 2.03135 A24 1.67909 0.00120 0.00000 -0.02956 -0.03032 1.64877 A25 2.08506 -0.00003 0.00000 0.02569 0.02217 2.10724 A26 1.78331 -0.00081 0.00000 -0.01944 -0.01982 1.76348 A27 2.07951 -0.00028 0.00000 0.01506 0.01289 2.09240 A28 1.64290 0.00068 0.00000 -0.07414 -0.07362 1.56928 A29 2.03835 -0.00008 0.00000 0.01605 0.01161 2.04996 A30 1.65849 0.00110 0.00000 -0.04172 -0.04076 1.61773 A31 1.37019 0.01153 0.00000 -0.04169 -0.04200 1.32819 A32 1.92215 -0.00234 0.00000 0.00255 0.00258 1.92473 A33 1.91115 -0.00245 0.00000 -0.01547 -0.01539 1.89576 A34 1.93169 -0.00204 0.00000 0.01681 0.01652 1.94821 A35 1.92014 -0.00221 0.00000 -0.00461 -0.00517 1.91497 A36 2.22269 0.00146 0.00000 0.01700 0.01682 2.23951 D1 -0.00031 0.00000 0.00000 -0.00070 -0.00099 -0.00130 D2 -3.13647 0.00007 0.00000 0.00873 0.00811 -3.12836 D3 3.13553 -0.00007 0.00000 -0.01032 -0.01074 3.12478 D4 -0.00064 0.00001 0.00000 -0.00089 -0.00164 -0.00228 D5 -0.00298 -0.00005 0.00000 -0.00500 -0.00477 -0.00775 D6 3.14077 -0.00002 0.00000 -0.00115 -0.00107 3.13971 D7 -3.13948 0.00004 0.00000 0.00346 0.00373 -3.13575 D8 0.00428 0.00007 0.00000 0.00731 0.00743 0.01171 D9 1.82231 0.00081 0.00000 -0.05828 -0.05834 1.76398 D10 -0.02530 -0.00005 0.00000 -0.03284 -0.03381 -0.05911 D11 -1.88619 -0.00112 0.00000 -0.02794 -0.02826 -1.91445 D12 -1.32486 0.00074 0.00000 -0.06760 -0.06779 -1.39265 D13 3.11071 -0.00012 0.00000 -0.04216 -0.04327 3.06745 D14 1.24982 -0.00119 0.00000 -0.03726 -0.03772 1.21211 D15 0.00340 0.00005 0.00000 0.00597 0.00613 0.00953 D16 -3.14063 0.00002 0.00000 0.00164 0.00166 -3.13898 D17 3.14013 -0.00005 0.00000 -0.00248 -0.00205 3.13808 D18 -0.00390 -0.00007 0.00000 -0.00681 -0.00652 -0.01043 D19 -1.75498 -0.00030 0.00000 0.12135 0.12218 -1.63281 D20 0.02386 0.00000 0.00000 0.02916 0.02859 0.05245 D21 1.81945 0.00072 0.00000 -0.02760 -0.02816 1.79130 D22 1.39188 -0.00022 0.00000 0.13050 0.13102 1.52291 D23 -3.11246 0.00008 0.00000 0.03832 0.03744 -3.07502 D24 -1.31686 0.00080 0.00000 -0.01844 -0.01931 -1.33617 D25 -0.00322 -0.00005 0.00000 -0.00556 -0.00551 -0.00873 D26 3.13814 -0.00004 0.00000 -0.00608 -0.00613 3.13201 D27 3.14083 -0.00002 0.00000 -0.00120 -0.00100 3.13983 D28 -0.00099 -0.00002 0.00000 -0.00172 -0.00162 -0.00261 D29 -0.00011 0.00000 0.00000 -0.00020 -0.00031 -0.00042 D30 3.14139 0.00000 0.00000 -0.00053 -0.00059 3.14080 D31 -3.14147 0.00000 0.00000 0.00031 0.00031 -3.14117 D32 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00006 D33 0.00323 0.00005 0.00000 0.00551 0.00549 0.00872 D34 -3.14054 0.00001 0.00000 0.00165 0.00178 -3.13876 D35 -3.13827 0.00005 0.00000 0.00585 0.00577 -3.13250 D36 0.00115 0.00001 0.00000 0.00198 0.00205 0.00320 D37 0.02567 0.00025 0.00000 0.03205 0.03182 0.05749 D38 -1.85952 -0.00147 0.00000 0.02762 0.02757 -1.83195 D39 1.89962 0.00169 0.00000 0.01589 0.01602 1.91564 D40 -2.09671 0.00031 0.00000 0.02889 0.02926 -2.06745 D41 2.30128 -0.00141 0.00000 0.02446 0.02502 2.32630 D42 -0.22276 0.00175 0.00000 0.01273 0.01346 -0.20930 D43 2.14682 0.00010 0.00000 0.03245 0.03162 2.17844 D44 0.26163 -0.00162 0.00000 0.02803 0.02738 0.28900 D45 -2.26242 0.00154 0.00000 0.01630 0.01583 -2.24659 D46 -0.02554 -0.00024 0.00000 -0.03157 -0.03114 -0.05668 D47 1.84853 0.00127 0.00000 -0.04427 -0.04439 1.80414 D48 -1.88897 -0.00153 0.00000 -0.00220 -0.00224 -1.89121 D49 2.09224 -0.00025 0.00000 -0.03090 -0.03077 2.06146 D50 -2.31688 0.00126 0.00000 -0.04360 -0.04403 -2.36090 D51 0.22880 -0.00153 0.00000 -0.00152 -0.00187 0.22693 D52 -2.14220 -0.00010 0.00000 -0.03007 -0.02908 -2.17127 D53 -0.26812 0.00141 0.00000 -0.04276 -0.04233 -0.31045 D54 2.27756 -0.00138 0.00000 -0.00069 -0.00018 2.27738 Item Value Threshold Converged? Maximum Force 0.057035 0.000450 NO RMS Force 0.007735 0.000300 NO Maximum Displacement 0.168889 0.001800 NO RMS Displacement 0.046177 0.001200 NO Predicted change in Energy= 1.285012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163767 0.411873 -0.030473 2 6 0 -2.110620 1.830791 -0.031188 3 6 0 -0.845592 2.462988 0.005703 4 6 0 0.340009 1.736881 0.031172 5 6 0 0.290232 0.338825 0.030880 6 6 0 -0.943090 -0.303285 0.005655 7 6 0 -3.351515 -0.420717 -0.045282 8 6 0 -3.244139 2.716980 -0.049653 9 1 0 -0.806040 3.552876 0.007621 10 1 0 1.298583 2.252229 0.050367 11 1 0 1.210237 -0.242758 0.049907 12 1 0 -0.975025 -1.393539 0.008266 13 1 0 -3.658993 -0.867611 -0.977686 14 1 0 -3.626061 3.098087 -0.974996 15 16 0 -5.286177 0.948055 0.059883 16 8 0 -5.859654 0.890652 1.357451 17 8 0 -5.945477 0.898721 -1.197252 18 1 0 -3.553757 3.207126 0.852160 19 1 0 -3.589330 -0.971556 0.852291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419914 0.000000 3 C 2.438436 1.414684 0.000000 4 C 2.833433 2.453220 1.390514 0.000000 5 C 2.455852 2.827350 2.408900 1.398942 0.000000 6 C 1.415206 2.432851 2.767991 2.410243 1.390692 7 C 1.450576 2.570857 3.820734 4.276497 3.720890 8 C 2.545799 1.438936 2.412593 3.716616 4.260737 9 H 3.422102 2.160790 1.090607 2.147515 3.395951 10 H 3.921903 3.436121 2.154971 1.088493 2.162931 11 H 3.437863 3.915900 3.398448 2.162550 1.088582 12 H 2.161971 3.418689 3.858700 3.395493 2.145337 13 H 2.184031 3.251875 4.469360 4.877826 4.250773 14 H 3.200965 2.189378 3.015980 4.312188 4.895168 15 S 3.169401 3.297223 4.692202 5.681288 5.609665 16 O 3.976825 4.106998 5.425890 6.396165 6.315488 17 O 3.987446 4.115166 5.468351 6.459015 6.380114 18 H 3.244157 2.181112 2.933325 4.242294 4.865995 19 H 2.173793 3.289417 4.476707 4.842476 4.176460 6 7 8 9 10 6 C 0.000000 7 C 2.411824 0.000000 8 C 3.797353 3.139537 0.000000 9 H 3.858597 4.719289 2.578047 0.000000 10 H 3.399669 5.364439 4.567529 2.474459 0.000000 11 H 2.154631 4.566214 5.348965 4.298139 2.496551 12 H 1.090725 2.568454 4.695593 4.949301 4.296824 13 H 2.943052 1.078719 3.725941 5.352652 5.947089 14 H 4.441773 3.649894 1.071152 3.020743 5.100879 15 S 4.520089 2.372238 2.703889 5.182611 6.712677 16 O 5.236930 3.158814 3.486594 5.869284 7.402886 17 O 5.283529 3.129951 3.452576 5.908475 7.474286 18 H 4.455911 3.742666 1.072089 2.895296 5.009981 19 H 2.857616 1.079637 3.812867 5.378723 5.909955 11 12 13 14 15 11 H 0.000000 12 H 2.470101 0.000000 13 H 5.015555 2.907299 0.000000 14 H 5.966695 5.307495 3.965835 0.000000 15 S 6.604660 4.906298 2.649702 2.906818 0.000000 16 O 7.278574 5.558545 3.658860 3.911779 1.419808 17 O 7.352729 5.604741 2.897610 3.204106 1.420387 18 H 5.936409 5.341174 4.467985 1.831834 2.955061 19 H 4.920448 2.779396 1.834250 4.461201 2.681811 16 17 18 19 16 O 0.000000 17 O 2.556157 0.000000 18 H 3.307345 3.905016 0.000000 19 H 2.979492 3.640054 4.178833 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 0.822074 -0.651589 -0.046512 2 6 0 0.930098 0.764188 -0.038625 3 6 0 2.218351 1.346689 0.010653 4 6 0 3.374751 0.575067 0.040079 5 6 0 3.270909 -0.819988 0.031329 6 6 0 2.013872 -1.413688 -0.006122 7 6 0 -0.396870 -1.437445 -0.074339 8 6 0 -0.168115 1.693713 -0.059759 9 1 0 2.300037 2.434200 0.019169 10 1 0 4.352391 1.052779 0.068871 11 1 0 4.167559 -1.436873 0.053322 12 1 0 1.939750 -2.501884 -0.010059 13 1 0 -0.714774 -1.866926 -1.011418 14 1 0 -0.528412 2.094443 -0.985485 15 16 0 -2.277810 0.004646 0.025430 16 8 0 -2.862292 -0.037676 1.318660 17 8 0 -2.929567 -0.012154 -1.236484 18 1 0 -0.464939 2.190489 0.842728 19 1 0 -0.662203 -1.983615 0.818361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3265367 0.5433412 0.4880093 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 327.2084075724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002482 -0.000747 0.005794 Ang= -0.73 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) = 0.743417274225E-01 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 1.0022 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 0.000412155 -0.002693635 -0.001020400 2 6 0.001664010 0.001028905 -0.000782668 3 6 0.000834590 -0.000105656 0.001505016 4 6 -0.000365554 0.000425213 0.000016818 5 6 -0.000438374 -0.000368469 0.000043634 6 6 0.000777900 0.000062944 0.001410431 7 6 -0.046543179 0.033022799 0.002438962 8 6 -0.039418939 -0.032627140 0.001980882 9 1 -0.000001911 -0.000023693 -0.000040207 10 1 -0.000000582 -0.000017045 -0.000113729 11 1 0.000013683 0.000006089 -0.000124154 12 1 -0.000028022 0.000015266 -0.000064190 13 1 0.001596062 -0.000817181 -0.000413310 14 1 -0.000003649 0.000150691 -0.001217115 15 16 0.078869524 0.002918648 -0.003679653 16 8 -0.000649430 -0.000596245 0.000010240 17 8 -0.000979955 -0.000487404 0.000234403 18 1 0.001788345 0.002811463 0.000435869 19 1 0.002473326 -0.002705549 -0.000620830 ------------------------------------------------------------------- Cartesian Forces: Max 0.078869524 RMS 0.014617151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048464849 RMS 0.006452149 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 --- -0.04905 -0.00548 -0.00342 0.00413 0.00892 Eigenvalues --- 0.01036 0.01141 0.01238 0.01740 0.02174 Eigenvalues --- 0.02195 0.02642 0.02670 0.02776 0.02949 Eigenvalues --- 0.03373 0.03395 0.03501 0.04073 0.04440 Eigenvalues --- 0.04949 0.04972 0.05204 0.06115 0.08666 Eigenvalues --- 0.10775 0.10905 0.11271 0.11281 0.13051 Eigenvalues --- 0.15034 0.15284 0.16482 0.23003 0.25717 Eigenvalues --- 0.25787 0.26211 0.26504 0.27071 0.27157 Eigenvalues --- 0.27769 0.28122 0.39317 0.40241 0.47327 Eigenvalues --- 0.50085 0.51323 0.52601 0.53471 0.54348 Eigenvalues --- 0.68211 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.69556 -0.59649 0.17845 -0.12303 -0.11735 A28 A22 D12 A24 D9 1 0.11195 0.10261 0.09316 0.08898 0.08803 RFO step: Lambda0=4.391877672D-02 Lambda=-1.70863477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.05224146 RMS(Int)= 0.00573069 Iteration 2 RMS(Cart)= 0.00801222 RMS(Int)= 0.00064643 Iteration 3 RMS(Cart)= 0.00002481 RMS(Int)= 0.00064624 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68325 -0.00214 0.00000 0.00462 0.00449 2.68774 R2 2.67435 0.00012 0.00000 0.00427 0.00425 2.67861 R3 2.74119 -0.00173 0.00000 -0.00996 -0.00973 2.73146 R4 2.67337 0.00019 0.00000 0.00291 0.00286 2.67623 R5 2.71919 -0.00013 0.00000 -0.01449 -0.01481 2.70439 R6 2.62769 -0.00017 0.00000 -0.00296 -0.00294 2.62475 R7 2.06095 -0.00002 0.00000 0.00017 0.00017 2.06112 R8 2.64362 0.00077 0.00000 0.00216 0.00223 2.64585 R9 2.05695 -0.00001 0.00000 -0.00004 -0.00004 2.05691 R10 2.62803 -0.00014 0.00000 -0.00287 -0.00282 2.62520 R11 2.05712 0.00001 0.00000 0.00025 0.00025 2.05738 R12 2.06117 -0.00001 0.00000 0.00045 0.00045 2.06162 R13 2.03848 0.00024 0.00000 -0.00061 -0.00061 2.03788 R14 4.48288 -0.04846 0.00000 -0.01106 -0.01069 4.47219 R15 2.04022 0.00032 0.00000 0.00196 0.00196 2.04218 R16 2.02418 0.00111 0.00000 -0.00155 -0.00155 2.02264 R17 5.10961 -0.04468 0.00000 0.25965 0.25942 5.36903 R18 2.02595 0.00114 0.00000 0.00071 0.00071 2.02666 R19 2.68305 0.00030 0.00000 -0.00188 -0.00188 2.68117 R20 2.68414 0.00026 0.00000 -0.00061 -0.00061 2.68354 A1 2.06316 0.00060 0.00000 -0.00564 -0.00568 2.05748 A2 2.21957 -0.00394 0.00000 0.00796 0.00769 2.22726 A3 2.00036 0.00334 0.00000 -0.00256 -0.00241 1.99795 A4 2.07148 0.00075 0.00000 0.00122 0.00139 2.07287 A5 2.19685 -0.00440 0.00000 -0.00576 -0.00665 2.19021 A6 2.01477 0.00365 0.00000 0.00431 0.00489 2.01966 A7 2.12888 -0.00083 0.00000 0.00130 0.00114 2.13002 A8 2.07038 0.00041 0.00000 -0.00217 -0.00210 2.06828 A9 2.08391 0.00042 0.00000 0.00081 0.00087 2.08477 A10 2.08462 0.00010 0.00000 -0.00104 -0.00106 2.08357 A11 2.09897 -0.00004 0.00000 0.00131 0.00132 2.10030 A12 2.09959 -0.00006 0.00000 -0.00027 -0.00027 2.09932 A13 2.08632 0.00015 0.00000 0.00032 0.00033 2.08665 A14 2.09884 -0.00009 0.00000 -0.00089 -0.00089 2.09795 A15 2.09803 -0.00006 0.00000 0.00057 0.00056 2.09859 A16 2.13185 -0.00077 0.00000 0.00366 0.00359 2.13544 A17 2.07137 0.00035 0.00000 -0.00304 -0.00302 2.06834 A18 2.07995 0.00041 0.00000 -0.00066 -0.00064 2.07932 A19 2.07146 -0.00058 0.00000 0.01283 0.01365 2.08510 A20 1.91362 0.00000 0.00000 0.05349 0.05354 1.96716 A21 2.05411 -0.00106 0.00000 -0.01090 -0.01089 2.04322 A22 1.61571 0.00135 0.00000 -0.05684 -0.05623 1.55947 A23 2.03135 -0.00007 0.00000 0.00663 0.00572 2.03707 A24 1.64877 0.00202 0.00000 -0.01481 -0.01546 1.63330 A25 2.10724 0.00008 0.00000 0.02458 0.02089 2.12813 A26 1.76348 -0.00115 0.00000 -0.01392 -0.01451 1.74897 A27 2.09240 -0.00055 0.00000 0.00290 0.00201 2.09441 A28 1.56928 0.00065 0.00000 -0.09228 -0.09181 1.47747 A29 2.04996 0.00006 0.00000 0.00383 0.00107 2.05103 A30 1.61773 0.00208 0.00000 -0.00785 -0.00679 1.61094 A31 1.32819 0.00945 0.00000 -0.04684 -0.04716 1.28103 A32 1.92473 -0.00184 0.00000 0.00900 0.00923 1.93396 A33 1.89576 -0.00211 0.00000 -0.02719 -0.02724 1.86852 A34 1.94821 -0.00115 0.00000 0.03368 0.03341 1.98162 A35 1.91497 -0.00167 0.00000 -0.01446 -0.01563 1.89934 A36 2.23951 0.00088 0.00000 0.01569 0.01540 2.25491 D1 -0.00130 0.00002 0.00000 -0.00085 -0.00123 -0.00254 D2 -3.12836 0.00022 0.00000 0.01867 0.01781 -3.11055 D3 3.12478 -0.00018 0.00000 -0.02085 -0.02148 3.10330 D4 -0.00228 0.00003 0.00000 -0.00133 -0.00243 -0.00471 D5 -0.00775 -0.00016 0.00000 -0.01107 -0.01077 -0.01852 D6 3.13971 -0.00003 0.00000 -0.00219 -0.00210 3.13761 D7 -3.13575 0.00007 0.00000 0.00636 0.00675 -3.12899 D8 0.01171 0.00020 0.00000 0.01524 0.01543 0.02713 D9 1.76398 0.00108 0.00000 -0.08144 -0.08145 1.68253 D10 -0.05911 -0.00031 0.00000 -0.05214 -0.05340 -0.11251 D11 -1.91445 -0.00227 0.00000 -0.06281 -0.06299 -1.97745 D12 -1.39265 0.00088 0.00000 -0.10085 -0.10114 -1.49378 D13 3.06745 -0.00051 0.00000 -0.07155 -0.07309 2.99436 D14 1.21211 -0.00247 0.00000 -0.08222 -0.08268 1.12943 D15 0.00953 0.00014 0.00000 0.01227 0.01250 0.02203 D16 -3.13898 0.00004 0.00000 0.00279 0.00284 -3.13614 D17 3.13808 -0.00011 0.00000 -0.00532 -0.00481 3.13328 D18 -0.01043 -0.00021 0.00000 -0.01480 -0.01447 -0.02489 D19 -1.63281 0.00004 0.00000 0.15387 0.15452 -1.47828 D20 0.05245 0.00012 0.00000 0.04162 0.04072 0.09317 D21 1.79130 0.00173 0.00000 0.02456 0.02431 1.81561 D22 1.52291 0.00025 0.00000 0.17285 0.17308 1.69598 D23 -3.07502 0.00033 0.00000 0.06060 0.05927 -3.01575 D24 -1.33617 0.00195 0.00000 0.04354 0.04287 -1.29331 D25 -0.00873 -0.00015 0.00000 -0.01185 -0.01181 -0.02054 D26 3.13201 -0.00015 0.00000 -0.01321 -0.01329 3.11872 D27 3.13983 -0.00005 0.00000 -0.00229 -0.00205 3.13778 D28 -0.00261 -0.00005 0.00000 -0.00366 -0.00353 -0.00614 D29 -0.00042 0.00001 0.00000 -0.00017 -0.00030 -0.00073 D30 3.14080 -0.00001 0.00000 -0.00147 -0.00152 3.13928 D31 -3.14117 0.00001 0.00000 0.00119 0.00118 -3.13999 D32 0.00006 -0.00001 0.00000 -0.00011 -0.00004 0.00001 D33 0.00872 0.00015 0.00000 0.01173 0.01172 0.02044 D34 -3.13876 0.00002 0.00000 0.00281 0.00299 -3.13577 D35 -3.13250 0.00017 0.00000 0.01303 0.01294 -3.11956 D36 0.00320 0.00004 0.00000 0.00411 0.00421 0.00741 D37 0.05749 0.00063 0.00000 0.04789 0.04763 0.10512 D38 -1.83195 -0.00129 0.00000 0.02733 0.02731 -1.80464 D39 1.91564 0.00181 0.00000 0.02375 0.02403 1.93967 D40 -2.06745 0.00066 0.00000 0.04462 0.04486 -2.02259 D41 2.32630 -0.00126 0.00000 0.02407 0.02454 2.35083 D42 -0.20930 0.00184 0.00000 0.02048 0.02126 -0.18804 D43 2.17844 0.00040 0.00000 0.04553 0.04486 2.22330 D44 0.28900 -0.00152 0.00000 0.02498 0.02454 0.31354 D45 -2.24659 0.00158 0.00000 0.02139 0.02125 -2.22534 D46 -0.05668 -0.00058 0.00000 -0.04609 -0.04537 -0.10205 D47 1.80414 0.00079 0.00000 -0.05696 -0.05738 1.74676 D48 -1.89121 -0.00146 0.00000 -0.00493 -0.00526 -1.89647 D49 2.06146 -0.00049 0.00000 -0.04352 -0.04244 2.01902 D50 -2.36090 0.00088 0.00000 -0.05438 -0.05445 -2.41535 D51 0.22693 -0.00137 0.00000 -0.00236 -0.00233 0.22460 D52 -2.17127 -0.00035 0.00000 -0.04467 -0.04340 -2.21467 D53 -0.31045 0.00102 0.00000 -0.05554 -0.05541 -0.36586 D54 2.27738 -0.00123 0.00000 -0.00351 -0.00329 2.27409 Item Value Threshold Converged? Maximum Force 0.048465 0.000450 NO RMS Force 0.006452 0.000300 NO Maximum Displacement 0.190427 0.001800 NO RMS Displacement 0.056357 0.001200 NO Predicted change in Energy= 9.295393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163282 0.440087 -0.061506 2 6 0 -2.085356 1.860238 -0.063135 3 6 0 -0.810697 2.472947 0.010714 4 6 0 0.362156 1.730424 0.058485 5 6 0 0.290378 0.332142 0.058350 6 6 0 -0.950681 -0.290304 0.011398 7 6 0 -3.354625 -0.378074 -0.085525 8 6 0 -3.202910 2.753605 -0.095045 9 1 0 -0.756239 3.562278 0.014383 10 1 0 1.328360 2.230416 0.093499 11 1 0 1.201329 -0.263047 0.093309 12 1 0 -0.998850 -1.380186 0.017144 13 1 0 -3.712325 -0.766841 -1.025660 14 1 0 -3.673431 3.039102 -1.013040 15 16 0 -5.340525 0.893666 0.113433 16 8 0 -5.876052 0.790406 1.423235 17 8 0 -6.008605 0.821332 -1.137576 18 1 0 -3.505026 3.266562 0.797020 19 1 0 -3.563797 -0.968135 0.795343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422288 0.000000 3 C 2.442789 1.416200 0.000000 4 C 2.838521 2.453968 1.388959 0.000000 5 C 2.458956 2.827358 2.407838 1.400124 0.000000 6 C 1.417458 2.432668 2.766794 2.410207 1.389198 7 C 1.445429 2.573244 3.822192 4.275625 3.716337 8 C 2.536595 1.431101 2.410941 3.712165 4.253243 9 H 3.425435 2.160903 1.090697 2.146728 3.395750 10 H 3.926942 3.437300 2.154354 1.088471 2.163814 11 H 3.440781 3.916008 3.397166 2.163181 1.088716 12 H 2.162287 3.418668 3.857730 3.395577 2.143799 13 H 2.187648 3.236515 4.470989 4.900316 4.290043 14 H 3.152911 2.194088 3.092547 4.375702 4.918058 15 S 3.214220 3.400229 4.798335 5.764005 5.659100 16 O 4.013956 4.209894 5.521230 6.454566 6.332281 17 O 4.011207 4.198289 5.573567 6.545503 6.430143 18 H 3.244427 2.175563 2.916764 4.226139 4.854024 19 H 2.163035 3.304915 4.476186 4.820611 4.133829 6 7 8 9 10 6 C 0.000000 7 C 2.407498 0.000000 8 C 3.788040 3.135366 0.000000 9 H 3.857486 4.721013 2.579172 0.000000 10 H 3.399235 5.363453 4.565270 2.475009 0.000000 11 H 2.153741 4.560914 5.341628 4.297838 2.496697 12 H 1.090962 2.562118 4.686011 4.948416 4.296300 13 H 2.988186 1.078398 3.676831 5.344287 5.970308 14 H 4.421287 3.555139 1.070333 3.136769 5.186166 15 S 4.547848 2.366581 2.841167 5.305372 6.801568 16 O 5.236458 3.162166 3.647603 5.990044 7.466283 17 O 5.304570 3.096610 3.562650 6.035490 7.571798 18 H 4.448952 3.752982 1.072464 2.873291 4.993012 19 H 2.811121 1.080673 3.843745 5.386735 5.886979 11 12 13 14 15 11 H 0.000000 12 H 2.468722 0.000000 13 H 5.064572 2.970956 0.000000 14 H 5.990950 5.267331 3.806163 0.000000 15 S 6.643361 4.902022 2.589566 2.941265 0.000000 16 O 7.277897 5.520476 3.619920 3.980403 1.418814 17 O 7.394194 5.592647 2.794230 3.222895 1.420066 18 H 5.924790 5.336796 4.430968 1.832052 3.076846 19 H 4.867898 2.711887 1.838106 4.397751 2.662342 16 17 18 19 16 O 0.000000 17 O 2.564425 0.000000 18 H 3.485005 3.998714 0.000000 19 H 2.972076 3.593807 4.235105 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 0.822290 -0.623568 -0.093102 2 6 0 0.982525 0.789475 -0.069913 3 6 0 2.289485 1.325627 0.030176 4 6 0 3.416514 0.515372 0.080164 5 6 0 3.263709 -0.876173 0.055655 6 6 0 1.989362 -1.424432 -0.017284 7 6 0 -0.414099 -1.370449 -0.145776 8 6 0 -0.080762 1.746823 -0.100819 9 1 0 2.407022 2.409737 0.052813 10 1 0 4.409549 0.957604 0.135669 11 1 0 4.138026 -1.523901 0.092027 12 1 0 1.877944 -2.509610 -0.030439 13 1 0 -0.781051 -1.722598 -1.096712 14 1 0 -0.521499 2.073924 -1.019715 15 16 0 -2.325340 0.011464 0.049608 16 8 0 -2.883570 -0.081409 1.350680 17 8 0 -2.979564 -0.001766 -1.210710 18 1 0 -0.364597 2.262141 0.795877 19 1 0 -0.669023 -1.961368 0.722373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3193900 0.5309114 0.4785083 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 326.2385758345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.006064 -0.000722 0.005574 Ang= -0.95 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) = 0.831774717515E-01 A.U. after 21 cycles NFock= 20 Conv=0.48D-08 -V/T= 1.0024 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 -0.002869448 -0.004763105 -0.003364880 2 6 -0.002427221 0.003391752 -0.002537853 3 6 0.004185278 -0.000148513 0.004357521 4 6 -0.001755664 0.003237155 0.000023189 5 6 -0.002025570 -0.002924557 0.000088016 6 6 0.003770983 -0.000202363 0.004137033 7 6 -0.036032931 0.026449371 0.003717778 8 6 -0.028526339 -0.026922362 0.002884000 9 1 -0.000024909 0.000005948 -0.000135128 10 1 0.000048163 -0.000018289 -0.000315146 11 1 0.000065768 -0.000005956 -0.000352661 12 1 -0.000023153 -0.000006931 -0.000172829 13 1 0.000704370 0.000797643 -0.000771377 14 1 -0.001601801 -0.002221820 -0.001095941 15 16 0.061162234 0.003845775 -0.004693787 16 8 -0.000430971 -0.000892261 0.000301423 17 8 -0.001172783 -0.000534570 0.000121178 18 1 0.003643915 0.005352363 -0.000547754 19 1 0.003310079 -0.004439280 -0.001642780 ------------------------------------------------------------------- Cartesian Forces: Max 0.061162234 RMS 0.011536017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037410580 RMS 0.005024125 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05467 -0.00953 -0.00044 0.00413 0.00868 Eigenvalues --- 0.01035 0.01141 0.01238 0.01739 0.02168 Eigenvalues --- 0.02190 0.02642 0.02662 0.02775 0.02948 Eigenvalues --- 0.03367 0.03414 0.03488 0.04054 0.04418 Eigenvalues --- 0.04876 0.04949 0.05180 0.06107 0.08651 Eigenvalues --- 0.10670 0.10905 0.11266 0.11276 0.12981 Eigenvalues --- 0.15033 0.15280 0.16470 0.22903 0.25716 Eigenvalues --- 0.25786 0.26210 0.26498 0.27058 0.27154 Eigenvalues --- 0.27768 0.28122 0.39139 0.40164 0.47280 Eigenvalues --- 0.50085 0.51321 0.52579 0.53460 0.54345 Eigenvalues --- 0.68194 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.66829 -0.60059 0.17209 -0.16084 -0.14900 A28 D12 A22 D9 A24 1 0.13074 0.12447 0.11312 0.11274 0.08012 RFO step: Lambda0=2.606177564D-02 Lambda=-2.60625221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.06392663 RMS(Int)= 0.00403845 Iteration 2 RMS(Cart)= 0.00427922 RMS(Int)= 0.00076891 Iteration 3 RMS(Cart)= 0.00002528 RMS(Int)= 0.00076849 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00076849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68774 0.00031 0.00000 0.00308 0.00303 2.69076 R2 2.67861 0.00209 0.00000 0.01891 0.01891 2.69752 R3 2.73146 -0.00347 0.00000 -0.02148 -0.02106 2.71040 R4 2.67623 0.00242 0.00000 0.01882 0.01877 2.69500 R5 2.70439 -0.00228 0.00000 -0.02487 -0.02529 2.67909 R6 2.62475 -0.00188 0.00000 -0.01694 -0.01693 2.60782 R7 2.06112 0.00000 0.00000 0.00022 0.00022 2.06134 R8 2.64585 0.00271 0.00000 0.01664 0.01669 2.66254 R9 2.05691 0.00002 0.00000 0.00022 0.00022 2.05713 R10 2.62520 -0.00171 0.00000 -0.01627 -0.01624 2.60897 R11 2.05738 0.00005 0.00000 0.00058 0.00058 2.05796 R12 2.06162 0.00001 0.00000 0.00048 0.00048 2.06210 R13 2.03788 0.00015 0.00000 -0.00018 -0.00018 2.03770 R14 4.47219 -0.03741 0.00000 -0.02364 -0.02316 4.44903 R15 2.04218 0.00044 0.00000 0.00471 0.00471 2.04688 R16 2.02264 0.00105 0.00000 0.00204 0.00204 2.02467 R17 5.36903 -0.03353 0.00000 0.22400 0.22362 5.59264 R18 2.02666 0.00108 0.00000 0.00508 0.00508 2.03174 R19 2.68117 0.00051 0.00000 -0.00129 -0.00129 2.67988 R20 2.68354 0.00047 0.00000 0.00077 0.00077 2.68430 A1 2.05748 0.00011 0.00000 -0.00663 -0.00676 2.05072 A2 2.22726 -0.00277 0.00000 0.00442 0.00414 2.23140 A3 1.99795 0.00265 0.00000 0.00129 0.00125 1.99920 A4 2.07287 0.00013 0.00000 -0.00059 -0.00041 2.07246 A5 2.19021 -0.00289 0.00000 -0.00638 -0.00760 2.18260 A6 2.01966 0.00274 0.00000 0.00614 0.00681 2.02647 A7 2.13002 -0.00059 0.00000 0.00145 0.00124 2.13126 A8 2.06828 0.00026 0.00000 -0.00767 -0.00762 2.06066 A9 2.08477 0.00033 0.00000 0.00600 0.00604 2.09081 A10 2.08357 0.00042 0.00000 0.00003 -0.00002 2.08355 A11 2.10030 -0.00018 0.00000 0.00596 0.00599 2.10628 A12 2.09932 -0.00024 0.00000 -0.00600 -0.00597 2.09335 A13 2.08665 0.00049 0.00000 0.00156 0.00153 2.08818 A14 2.09795 -0.00027 0.00000 -0.00653 -0.00652 2.09143 A15 2.09859 -0.00022 0.00000 0.00496 0.00497 2.10357 A16 2.13544 -0.00057 0.00000 0.00352 0.00342 2.13886 A17 2.06834 0.00025 0.00000 -0.00826 -0.00827 2.06007 A18 2.07932 0.00032 0.00000 0.00453 0.00452 2.08384 A19 2.08510 -0.00034 0.00000 0.02161 0.02269 2.10779 A20 1.96716 -0.00002 0.00000 0.05045 0.05033 2.01749 A21 2.04322 -0.00133 0.00000 -0.01933 -0.02012 2.02310 A22 1.55947 0.00092 0.00000 -0.06503 -0.06436 1.49511 A23 2.03707 -0.00004 0.00000 -0.00148 -0.00163 2.03544 A24 1.63330 0.00263 0.00000 0.01113 0.01064 1.64395 A25 2.12813 0.00033 0.00000 0.02468 0.01985 2.14797 A26 1.74897 -0.00126 0.00000 -0.01488 -0.01522 1.73376 A27 2.09441 -0.00084 0.00000 -0.00733 -0.00740 2.08701 A28 1.47747 -0.00042 0.00000 -0.12161 -0.12106 1.35641 A29 2.05103 0.00025 0.00000 -0.00470 -0.00395 2.04708 A30 1.61094 0.00356 0.00000 0.05210 0.05307 1.66401 A31 1.28103 0.00675 0.00000 -0.04424 -0.04492 1.23611 A32 1.93396 -0.00117 0.00000 0.01826 0.01862 1.95258 A33 1.86852 -0.00178 0.00000 -0.03938 -0.03970 1.82882 A34 1.98162 -0.00011 0.00000 0.05185 0.05188 2.03350 A35 1.89934 -0.00141 0.00000 -0.03149 -0.03315 1.86619 A36 2.25491 0.00044 0.00000 0.01275 0.01249 2.26740 D1 -0.00254 0.00010 0.00000 0.00205 0.00163 -0.00091 D2 -3.11055 0.00058 0.00000 0.03328 0.03234 -3.07821 D3 3.10330 -0.00041 0.00000 -0.03153 -0.03229 3.07101 D4 -0.00471 0.00007 0.00000 -0.00030 -0.00158 -0.00629 D5 -0.01852 -0.00044 0.00000 -0.02090 -0.02061 -0.03912 D6 3.13761 -0.00007 0.00000 -0.00408 -0.00404 3.13357 D7 -3.12899 0.00011 0.00000 0.00823 0.00875 -3.12025 D8 0.02713 0.00048 0.00000 0.02506 0.02531 0.05245 D9 1.68253 -0.00002 0.00000 -0.10225 -0.10210 1.58043 D10 -0.11251 -0.00098 0.00000 -0.06532 -0.06656 -0.17908 D11 -1.97745 -0.00352 0.00000 -0.10134 -0.10114 -2.07859 D12 -1.49378 -0.00056 0.00000 -0.13500 -0.13532 -1.62910 D13 2.99436 -0.00152 0.00000 -0.09807 -0.09978 2.89458 D14 1.12943 -0.00406 0.00000 -0.13409 -0.13436 0.99506 D15 0.02203 0.00031 0.00000 0.01805 0.01830 0.04033 D16 -3.13614 0.00003 0.00000 0.00246 0.00257 -3.13357 D17 3.13328 -0.00024 0.00000 -0.01040 -0.00995 3.12332 D18 -0.02489 -0.00051 0.00000 -0.02599 -0.02568 -0.05057 D19 -1.47828 0.00170 0.00000 0.19461 0.19515 -1.28313 D20 0.09317 0.00048 0.00000 0.04482 0.04370 0.13687 D21 1.81561 0.00370 0.00000 0.09553 0.09522 1.91083 D22 1.69598 0.00222 0.00000 0.22510 0.22525 1.92123 D23 -3.01575 0.00099 0.00000 0.07531 0.07379 -2.94196 D24 -1.29331 0.00421 0.00000 0.12602 0.12532 -1.16799 D25 -0.02054 -0.00038 0.00000 -0.01964 -0.01964 -0.04018 D26 3.11872 -0.00040 0.00000 -0.02204 -0.02215 3.09658 D27 3.13778 -0.00010 0.00000 -0.00379 -0.00352 3.13426 D28 -0.00614 -0.00013 0.00000 -0.00618 -0.00603 -0.01217 D29 -0.00073 0.00003 0.00000 0.00071 0.00057 -0.00015 D30 3.13928 -0.00005 0.00000 -0.00275 -0.00277 3.13651 D31 -3.13999 0.00006 0.00000 0.00309 0.00305 -3.13694 D32 0.00001 -0.00002 0.00000 -0.00037 -0.00030 -0.00028 D33 0.02044 0.00038 0.00000 0.01985 0.01989 0.04034 D34 -3.13577 0.00001 0.00000 0.00281 0.00301 -3.13277 D35 -3.11956 0.00047 0.00000 0.02332 0.02328 -3.09629 D36 0.00741 0.00009 0.00000 0.00629 0.00639 0.01380 D37 0.10512 0.00128 0.00000 0.05626 0.05614 0.16126 D38 -1.80464 -0.00082 0.00000 0.01650 0.01649 -1.78815 D39 1.93967 0.00177 0.00000 0.02097 0.02137 1.96104 D40 -2.02259 0.00122 0.00000 0.05136 0.05148 -1.97111 D41 2.35083 -0.00088 0.00000 0.01159 0.01183 2.36267 D42 -0.18804 0.00171 0.00000 0.01607 0.01672 -0.17133 D43 2.22330 0.00115 0.00000 0.05682 0.05676 2.28006 D44 0.31354 -0.00095 0.00000 0.01705 0.01711 0.33065 D45 -2.22534 0.00164 0.00000 0.02152 0.02200 -2.20334 D46 -0.10205 -0.00115 0.00000 -0.05183 -0.05101 -0.15306 D47 1.74676 0.00006 0.00000 -0.05752 -0.05839 1.68837 D48 -1.89647 -0.00145 0.00000 -0.00398 -0.00488 -1.90135 D49 2.01902 -0.00089 0.00000 -0.04547 -0.04251 1.97651 D50 -2.41535 0.00033 0.00000 -0.05117 -0.04989 -2.46524 D51 0.22460 -0.00119 0.00000 0.00237 0.00361 0.22822 D52 -2.21467 -0.00093 0.00000 -0.05420 -0.05342 -2.26810 D53 -0.36586 0.00028 0.00000 -0.05990 -0.06081 -0.42667 D54 2.27409 -0.00123 0.00000 -0.00636 -0.00730 2.26680 Item Value Threshold Converged? Maximum Force 0.037411 0.000450 NO RMS Force 0.005024 0.000300 NO Maximum Displacement 0.223407 0.001800 NO RMS Displacement 0.065997 0.001200 NO Predicted change in Energy=-1.658846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168800 0.466887 -0.103910 2 6 0 -2.067779 1.887185 -0.106696 3 6 0 -0.778070 2.483232 0.016734 4 6 0 0.374796 1.728428 0.091378 5 6 0 0.281550 0.322565 0.094183 6 6 0 -0.958715 -0.279674 0.022586 7 6 0 -3.360441 -0.330712 -0.135447 8 6 0 -3.166913 2.781599 -0.149670 9 1 0 -0.714209 3.572166 0.021005 10 1 0 1.350522 2.208314 0.143269 11 1 0 1.186894 -0.280281 0.148048 12 1 0 -1.026742 -1.368715 0.033421 13 1 0 -3.786767 -0.648619 -1.073488 14 1 0 -3.750302 2.948936 -1.032606 15 16 0 -5.377643 0.841741 0.179358 16 8 0 -5.884968 0.677051 1.493359 17 8 0 -6.044401 0.758449 -1.072136 18 1 0 -3.412910 3.362310 0.721081 19 1 0 -3.515278 -0.984243 0.714359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423890 0.000000 3 C 2.452413 1.426133 0.000000 4 C 2.845963 2.455730 1.380000 0.000000 5 C 2.462576 2.829794 2.407753 1.408955 0.000000 6 C 1.427466 2.437625 2.768811 2.411527 1.380607 7 C 1.434283 2.567269 3.822313 4.271242 3.707236 8 C 2.521154 1.417715 2.413148 3.702833 4.242429 9 H 3.431356 2.165092 1.090814 2.142488 3.399529 10 H 3.934374 3.442440 2.149999 1.088589 2.168217 11 H 3.447089 3.918635 3.393424 2.167401 1.089023 12 H 2.166239 3.421152 3.860001 3.399995 2.139099 13 H 2.191404 3.212462 4.477648 4.932127 4.342563 14 H 3.086129 2.194426 3.186245 4.446281 4.941994 15 S 3.243059 3.482812 4.886411 5.821041 5.683596 16 O 4.050351 4.312254 5.614545 6.500430 6.333190 17 O 4.005341 4.244955 5.647544 6.595507 6.447321 18 H 3.257591 2.161153 2.865530 4.172866 4.825151 19 H 2.142041 3.318807 4.472400 4.783237 4.063036 6 7 8 9 10 6 C 0.000000 7 C 2.407460 0.000000 8 C 3.778518 3.118355 0.000000 9 H 3.859594 4.717996 2.582612 0.000000 10 H 3.396650 5.358872 4.563079 2.477530 0.000000 11 H 2.149274 4.556442 5.330982 4.297869 2.493973 12 H 1.091217 2.559711 4.673217 4.950772 4.296346 13 H 3.055385 1.078305 3.606114 5.334188 6.002858 14 H 4.396625 3.422423 1.071411 3.273588 5.286739 15 S 4.561697 2.354327 2.959499 5.406285 6.865642 16 O 5.229385 3.168885 3.810052 6.106249 7.517967 17 O 5.304745 3.044224 3.636484 6.125595 7.633100 18 H 4.446911 3.791413 1.075150 2.795913 4.935165 19 H 2.740616 1.083164 3.879364 5.393291 5.847612 11 12 13 14 15 11 H 0.000000 12 H 2.469415 0.000000 13 H 5.134698 3.059661 0.000000 14 H 6.016451 5.215008 3.597972 0.000000 15 S 6.659809 4.882393 2.514297 2.925298 0.000000 16 O 7.262064 5.469821 3.570512 4.012326 1.418133 17 O 7.406715 5.560934 2.660217 3.172174 1.420472 18 H 5.895339 5.343152 4.409966 1.833066 3.241437 19 H 4.788182 2.608506 1.839224 4.310106 2.662489 16 17 18 19 16 O 0.000000 17 O 2.571733 0.000000 18 H 3.730698 4.113450 0.000000 19 H 2.997027 3.553168 4.347763 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 0.815790 -0.593526 -0.156479 2 6 0 1.025625 0.813887 -0.105291 3 6 0 2.354413 1.303467 0.063498 4 6 0 3.444078 0.459422 0.131465 5 6 0 3.243100 -0.934212 0.080968 6 6 0 1.962032 -1.435617 -0.035356 7 6 0 -0.432656 -1.294760 -0.239055 8 6 0 -0.000423 1.791757 -0.135507 9 1 0 2.501610 2.383350 0.108897 10 1 0 4.452466 0.860115 0.218770 11 1 0 4.098137 -1.606934 0.129222 12 1 0 1.810357 -2.515815 -0.065740 13 1 0 -0.862280 -1.545472 -1.195772 14 1 0 -0.550506 2.034763 -1.022230 15 16 0 -2.360042 0.018711 0.081619 16 8 0 -2.906086 -0.152284 1.379192 17 8 0 -3.004712 0.031425 -1.184074 18 1 0 -0.219385 2.358796 0.751324 19 1 0 -0.655095 -1.963812 0.583220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3067101 0.5224511 0.4723260 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 325.6315137818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011240 -0.000385 0.005359 Ang= -1.43 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) = 0.818353636899E-01 A.U. after 21 cycles NFock= 20 Conv=0.33D-08 -V/T= 1.0024 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 -0.012301817 -0.010619578 -0.007814514 2 6 -0.013277970 0.011012968 -0.006151335 3 6 0.011317882 0.000109686 0.009366648 4 6 -0.004342209 0.009957591 -0.000101601 5 6 -0.005330302 -0.009045493 -0.000002491 6 6 0.010157658 -0.001278840 0.009258011 7 6 -0.014192145 0.018350702 0.003565323 8 6 -0.011623307 -0.023080461 0.003345848 9 1 -0.000126180 0.000123138 -0.000254916 10 1 0.000191846 -0.000084603 -0.000540491 11 1 0.000222758 0.000029523 -0.000641944 12 1 -0.000078843 -0.000108231 -0.000276365 13 1 -0.002018664 0.004558215 -0.000627327 14 1 -0.004790951 -0.006401054 0.001130981 15 16 0.037394800 0.005456670 -0.003139009 16 8 0.000171128 -0.001245449 0.000746011 17 8 -0.001299656 -0.000349090 -0.000315570 18 1 0.006198067 0.009476560 -0.003808068 19 1 0.003727906 -0.006862255 -0.003739192 ------------------------------------------------------------------- Cartesian Forces: Max 0.037394800 RMS 0.008661553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021375341 RMS 0.004018866 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06657 -0.01273 0.00371 0.00424 0.00887 Eigenvalues --- 0.01034 0.01140 0.01237 0.01738 0.02160 Eigenvalues --- 0.02185 0.02641 0.02651 0.02773 0.02948 Eigenvalues --- 0.03350 0.03421 0.03499 0.04033 0.04382 Eigenvalues --- 0.04793 0.04925 0.05143 0.06099 0.08641 Eigenvalues --- 0.10531 0.10905 0.11253 0.11269 0.12835 Eigenvalues --- 0.15027 0.15273 0.16430 0.22799 0.25715 Eigenvalues --- 0.25784 0.26207 0.26490 0.27040 0.27149 Eigenvalues --- 0.27767 0.28121 0.38813 0.40014 0.47212 Eigenvalues --- 0.50085 0.51318 0.52533 0.53429 0.54335 Eigenvalues --- 0.68155 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.61754 -0.58395 -0.21104 -0.19143 0.16331 A31 A28 D9 A22 D53 1 0.15919 0.15457 0.14245 0.12247 0.07645 RFO step: Lambda0=4.495260126D-03 Lambda=-3.76941714D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.07876555 RMS(Int)= 0.00785309 Iteration 2 RMS(Cart)= 0.00787423 RMS(Int)= 0.00099903 Iteration 3 RMS(Cart)= 0.00010355 RMS(Int)= 0.00099404 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00099404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69076 0.00626 0.00000 0.00728 0.00698 2.69774 R2 2.69752 0.00672 0.00000 0.04616 0.04612 2.74364 R3 2.71040 -0.00950 0.00000 -0.04811 -0.04822 2.66218 R4 2.69500 0.00751 0.00000 0.05032 0.05028 2.74528 R5 2.67909 -0.00948 0.00000 -0.04418 -0.04431 2.63478 R6 2.60782 -0.00504 0.00000 -0.04208 -0.04203 2.56580 R7 2.06134 0.00011 0.00000 0.00038 0.00038 2.06172 R8 2.66254 0.00795 0.00000 0.04644 0.04654 2.70908 R9 2.05713 0.00011 0.00000 0.00071 0.00071 2.05785 R10 2.60897 -0.00459 0.00000 -0.04048 -0.04043 2.56853 R11 2.05796 0.00014 0.00000 0.00091 0.00091 2.05887 R12 2.06210 0.00011 0.00000 0.00040 0.00040 2.06250 R13 2.03770 0.00000 0.00000 0.00128 0.00128 2.03898 R14 4.44903 -0.02136 0.00000 -0.05639 -0.05628 4.39275 R15 2.04688 0.00067 0.00000 0.00837 0.00837 2.05525 R16 2.02467 0.00068 0.00000 0.00915 0.00915 2.03382 R17 5.59264 -0.02138 0.00000 -0.11561 -0.11549 5.47715 R18 2.03174 0.00062 0.00000 0.01161 0.01161 2.04335 R19 2.67988 0.00077 0.00000 0.00132 0.00132 2.68120 R20 2.68430 0.00091 0.00000 0.00468 0.00468 2.68898 A1 2.05072 -0.00067 0.00000 -0.00431 -0.00428 2.04644 A2 2.23140 -0.00146 0.00000 -0.01163 -0.01303 2.21837 A3 1.99920 0.00206 0.00000 0.01353 0.01410 2.01330 A4 2.07246 -0.00099 0.00000 -0.00735 -0.00725 2.06521 A5 2.18260 -0.00045 0.00000 0.00106 -0.00036 2.18225 A6 2.02647 0.00138 0.00000 0.00418 0.00482 2.03129 A7 2.13126 -0.00044 0.00000 0.00127 0.00102 2.13228 A8 2.06066 0.00004 0.00000 -0.01653 -0.01646 2.04421 A9 2.09081 0.00038 0.00000 0.01479 0.01486 2.10567 A10 2.08355 0.00125 0.00000 0.00407 0.00400 2.08755 A11 2.10628 -0.00048 0.00000 0.01294 0.01298 2.11926 A12 2.09335 -0.00077 0.00000 -0.01702 -0.01698 2.07636 A13 2.08818 0.00132 0.00000 0.00443 0.00435 2.09253 A14 2.09143 -0.00079 0.00000 -0.01679 -0.01675 2.07468 A15 2.10357 -0.00053 0.00000 0.01234 0.01238 2.11594 A16 2.13886 -0.00053 0.00000 0.00023 -0.00005 2.13881 A17 2.06007 0.00015 0.00000 -0.01572 -0.01569 2.04438 A18 2.08384 0.00036 0.00000 0.01490 0.01493 2.09877 A19 2.10779 0.00042 0.00000 0.03313 0.03224 2.14003 A20 2.01749 -0.00108 0.00000 -0.01557 -0.01634 2.00115 A21 2.02310 -0.00109 0.00000 -0.01728 -0.01721 2.00588 A22 1.49511 -0.00032 0.00000 -0.05654 -0.05582 1.43929 A23 2.03544 -0.00024 0.00000 -0.01044 -0.00939 2.02605 A24 1.64395 0.00334 0.00000 0.06153 0.06217 1.70612 A25 2.14797 0.00059 0.00000 0.02074 0.01774 2.16572 A26 1.73376 -0.00140 0.00000 -0.00488 -0.00522 1.72854 A27 2.08701 -0.00090 0.00000 -0.01672 -0.01922 2.06779 A28 1.35641 -0.00261 0.00000 -0.11686 -0.11531 1.24110 A29 2.04708 0.00022 0.00000 -0.00474 0.00071 2.04778 A30 1.66401 0.00586 0.00000 0.14029 0.14018 1.80419 A31 1.23611 0.00384 0.00000 0.00894 0.00747 1.24358 A32 1.95258 -0.00037 0.00000 0.02551 0.02498 1.97756 A33 1.82882 -0.00164 0.00000 -0.04794 -0.04812 1.78070 A34 2.03350 0.00102 0.00000 0.05680 0.05665 2.09014 A35 1.86619 -0.00164 0.00000 -0.05333 -0.05341 1.81278 A36 2.26740 0.00025 0.00000 0.00489 0.00512 2.27252 D1 -0.00091 0.00035 0.00000 0.00884 0.00882 0.00791 D2 -3.07821 0.00131 0.00000 0.04960 0.04953 -3.02868 D3 3.07101 -0.00070 0.00000 -0.03551 -0.03525 3.03577 D4 -0.00629 0.00026 0.00000 0.00525 0.00547 -0.00082 D5 -0.03912 -0.00089 0.00000 -0.03058 -0.03061 -0.06973 D6 3.13357 -0.00018 0.00000 -0.00837 -0.00862 3.12495 D7 -3.12025 0.00015 0.00000 0.00882 0.00925 -3.11099 D8 0.05245 0.00085 0.00000 0.03102 0.03124 0.08369 D9 1.58043 -0.00307 0.00000 -0.15283 -0.15323 1.42720 D10 -0.17908 -0.00214 0.00000 -0.08782 -0.08727 -0.26635 D11 -2.07859 -0.00502 0.00000 -0.14561 -0.14517 -2.22376 D12 -1.62910 -0.00418 0.00000 -0.19665 -0.19717 -1.82627 D13 2.89458 -0.00326 0.00000 -0.13164 -0.13121 2.76336 D14 0.99506 -0.00613 0.00000 -0.18942 -0.18912 0.80595 D15 0.04033 0.00040 0.00000 0.01804 0.01803 0.05836 D16 -3.13357 -0.00001 0.00000 0.00174 0.00186 -3.13171 D17 3.12332 -0.00053 0.00000 -0.01919 -0.01932 3.10400 D18 -0.05057 -0.00095 0.00000 -0.03549 -0.03549 -0.08606 D19 -1.28313 0.00513 0.00000 0.20083 0.20110 -1.08203 D20 0.13687 0.00117 0.00000 0.05946 0.05955 0.19642 D21 1.91083 0.00700 0.00000 0.21788 0.21683 2.12766 D22 1.92123 0.00614 0.00000 0.24101 0.24150 2.16273 D23 -2.94196 0.00218 0.00000 0.09964 0.09995 -2.84200 D24 -1.16799 0.00801 0.00000 0.25807 0.25723 -0.91076 D25 -0.04018 -0.00068 0.00000 -0.02428 -0.02439 -0.06457 D26 3.09658 -0.00068 0.00000 -0.02535 -0.02545 3.07113 D27 3.13426 -0.00025 0.00000 -0.00714 -0.00709 3.12717 D28 -0.01217 -0.00025 0.00000 -0.00822 -0.00815 -0.02032 D29 -0.00015 0.00010 0.00000 0.00243 0.00241 0.00226 D30 3.13651 -0.00006 0.00000 -0.00180 -0.00172 3.13478 D31 -3.13694 0.00010 0.00000 0.00341 0.00335 -3.13359 D32 -0.00028 -0.00006 0.00000 -0.00081 -0.00078 -0.00106 D33 0.04034 0.00073 0.00000 0.02553 0.02569 0.06602 D34 -3.13277 0.00001 0.00000 0.00251 0.00250 -3.13026 D35 -3.09629 0.00088 0.00000 0.02987 0.03000 -3.06629 D36 0.01380 0.00016 0.00000 0.00684 0.00682 0.02061 D37 0.16126 0.00208 0.00000 0.07738 0.07780 0.23906 D38 -1.78815 -0.00026 0.00000 0.01783 0.01803 -1.77012 D39 1.96104 0.00153 0.00000 0.03589 0.03633 1.99738 D40 -1.97111 0.00200 0.00000 0.07258 0.07188 -1.89923 D41 2.36267 -0.00033 0.00000 0.01303 0.01212 2.37478 D42 -0.17133 0.00145 0.00000 0.03109 0.03042 -0.14091 D43 2.28006 0.00242 0.00000 0.08853 0.08905 2.36911 D44 0.33065 0.00009 0.00000 0.02897 0.02929 0.35994 D45 -2.20334 0.00187 0.00000 0.04703 0.04759 -2.15575 D46 -0.15306 -0.00185 0.00000 -0.07055 -0.07092 -0.22397 D47 1.68837 -0.00088 0.00000 -0.05035 -0.05022 1.63815 D48 -1.90135 -0.00151 0.00000 -0.03657 -0.03678 -1.93813 D49 1.97651 -0.00118 0.00000 -0.05529 -0.05286 1.92365 D50 -2.46524 -0.00021 0.00000 -0.03509 -0.03217 -2.49742 D51 0.22822 -0.00084 0.00000 -0.02132 -0.01873 0.20949 D52 -2.26810 -0.00209 0.00000 -0.08713 -0.09005 -2.35814 D53 -0.42667 -0.00112 0.00000 -0.06693 -0.06935 -0.49602 D54 2.26680 -0.00175 0.00000 -0.05315 -0.05591 2.21089 Item Value Threshold Converged? Maximum Force 0.021375 0.000450 NO RMS Force 0.004019 0.000300 NO Maximum Displacement 0.269119 0.001800 NO RMS Displacement 0.083077 0.001200 NO Predicted change in Energy=-2.304946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185409 0.457471 -0.160834 2 6 0 -2.090643 1.881906 -0.160346 3 6 0 -0.782951 2.485708 0.028904 4 6 0 0.347901 1.742052 0.136913 5 6 0 0.256813 0.311384 0.143802 6 6 0 -0.957376 -0.290597 0.039812 7 6 0 -3.361891 -0.315961 -0.208891 8 6 0 -3.175569 2.756260 -0.209547 9 1 0 -0.734547 3.575627 0.035388 10 1 0 1.328961 2.208424 0.213489 11 1 0 1.172377 -0.273635 0.224548 12 1 0 -1.034485 -1.379190 0.055071 13 1 0 -3.880714 -0.528777 -1.130702 14 1 0 -3.873122 2.806524 -1.027602 15 16 0 -5.313130 0.856459 0.261865 16 8 0 -5.789918 0.646050 1.581516 17 8 0 -6.000274 0.800514 -0.982918 18 1 0 -3.296857 3.472906 0.591020 19 1 0 -3.449342 -1.066507 0.573342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427584 0.000000 3 C 2.473183 1.452739 0.000000 4 C 2.855952 2.460573 1.357761 0.000000 5 C 2.465481 2.840703 2.412881 1.433581 0.000000 6 C 1.451871 2.458481 2.781800 2.417611 1.359210 7 C 1.408764 2.539498 3.815342 4.256472 3.689577 8 C 2.503441 1.394267 2.419644 3.682864 4.228891 9 H 3.444764 2.178532 1.091013 2.131665 3.413185 10 H 3.944205 3.455439 2.138020 1.088965 2.180164 11 H 3.458000 3.929606 3.387559 2.179550 1.089507 12 H 2.178203 3.434621 3.873163 3.414651 2.129170 13 H 2.188010 3.155525 4.475259 4.964343 4.410143 14 H 3.019554 2.187300 3.281506 4.506243 4.965307 15 S 3.181273 3.407965 4.819880 5.731244 5.597795 16 O 4.007971 4.271540 5.555598 6.400072 6.224305 17 O 3.917486 4.138991 5.575314 6.514587 6.376511 18 H 3.300522 2.133257 2.758670 4.060336 4.777426 19 H 2.111646 3.328288 4.474850 4.743156 3.977269 6 7 8 9 10 6 C 0.000000 7 C 2.417476 0.000000 8 C 3.777022 3.077866 0.000000 9 H 3.872643 4.701816 2.586492 0.000000 10 H 3.391549 5.343689 4.557397 2.481739 0.000000 11 H 2.137818 4.555135 5.317268 4.299879 2.487018 12 H 1.091427 2.572344 4.664355 4.963926 4.299063 13 H 3.157964 1.078983 3.483852 5.301346 6.036541 14 H 4.385556 3.268265 1.076253 3.401782 5.381421 15 S 4.509726 2.324545 2.898386 5.329970 6.778459 16 O 5.158257 3.166439 3.807324 6.043981 7.415588 17 O 5.259973 2.967608 3.521648 6.038716 7.558524 18 H 4.465530 3.872932 1.081296 2.623874 4.810367 19 H 2.663941 1.087591 3.911702 5.404527 5.804036 11 12 13 14 15 11 H 0.000000 12 H 2.474109 0.000000 13 H 5.237894 3.198481 0.000000 14 H 6.042542 5.172064 3.336903 0.000000 15 S 6.583335 4.831945 2.431037 2.745742 0.000000 16 O 7.152673 5.389413 3.518723 3.892204 1.418830 17 O 7.352462 5.521557 2.506270 2.924184 1.422948 18 H 5.843366 5.380372 4.395303 1.842847 3.319562 19 H 4.702189 2.489560 1.838206 4.212241 2.696020 16 17 18 19 16 O 0.000000 17 O 2.577680 0.000000 18 H 3.897121 4.114295 0.000000 19 H 3.070434 3.523488 4.542008 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 0.786597 -0.593966 -0.240245 2 6 0 0.988356 0.816888 -0.157909 3 6 0 2.331706 1.307388 0.097575 4 6 0 3.399659 0.474316 0.192350 5 6 0 3.200880 -0.943423 0.117123 6 6 0 1.948362 -1.443874 -0.050807 7 6 0 -0.442895 -1.271015 -0.360962 8 6 0 -0.025699 1.773396 -0.185540 9 1 0 2.461877 2.388440 0.166068 10 1 0 4.410397 0.859140 0.319486 11 1 0 4.067001 -1.600551 0.188119 12 1 0 1.789043 -2.522568 -0.098246 13 1 0 -0.949009 -1.393520 -1.305973 14 1 0 -0.693182 1.920972 -1.016809 15 16 0 -2.313225 0.020885 0.125219 16 8 0 -2.843021 -0.222839 1.418661 17 8 0 -2.965815 0.084839 -1.137642 18 1 0 -0.116085 2.453208 0.650454 19 1 0 -0.609555 -2.053548 0.375733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2839184 0.5362823 0.4847823 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 326.9008978963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010579 -0.001554 -0.000533 Ang= -1.23 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) = 0.611108784092E-01 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 1.0018 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 -0.010303553 -0.015860005 -0.007621410 2 6 -0.011879850 0.019059912 -0.006634429 3 6 0.002092471 0.002378018 0.009288683 4 6 0.001355312 0.003141926 0.000322393 5 6 0.000897246 -0.003360440 0.000113334 6 6 0.001505189 -0.002439417 0.009640718 7 6 0.000893683 0.008272177 0.002826841 8 6 -0.001653890 -0.017388789 0.002987180 9 1 -0.000375056 0.000150850 -0.000235399 10 1 0.000367584 -0.000412682 -0.000215872 11 1 0.000392477 0.000365382 -0.000304480 12 1 -0.000327235 -0.000120062 -0.000089365 13 1 -0.003444626 0.005961644 -0.000277333 14 1 -0.005124387 -0.007091639 0.005265022 15 16 0.020365222 0.006490011 -0.000255034 16 8 0.000599943 -0.001195725 0.000253105 17 8 -0.001938712 0.000451396 0.000192483 18 1 0.004591740 0.009707885 -0.008836743 19 1 0.001986439 -0.008110442 -0.006419690 ------------------------------------------------------------------- Cartesian Forces: Max 0.020365222 RMS 0.006618458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013403280 RMS 0.003434500 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06842 -0.00507 0.00415 0.00840 0.00906 Eigenvalues --- 0.01072 0.01150 0.01241 0.01738 0.02153 Eigenvalues --- 0.02185 0.02639 0.02644 0.02770 0.02954 Eigenvalues --- 0.03344 0.03426 0.03534 0.04036 0.04366 Eigenvalues --- 0.04778 0.04941 0.05137 0.06120 0.08629 Eigenvalues --- 0.10439 0.10905 0.11220 0.11268 0.12561 Eigenvalues --- 0.15014 0.15281 0.16341 0.23049 0.25715 Eigenvalues --- 0.25783 0.26202 0.26490 0.27052 0.27149 Eigenvalues --- 0.27767 0.28120 0.39098 0.39781 0.47172 Eigenvalues --- 0.50086 0.51318 0.52445 0.53433 0.54314 Eigenvalues --- 0.68319 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59503 -0.57933 -0.22580 -0.20440 0.17665 A31 A28 D9 A22 D24 1 0.15793 0.15723 0.15446 0.12008 -0.08817 RFO step: Lambda0=8.486296216D-05 Lambda=-3.09720514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.06634502 RMS(Int)= 0.00547542 Iteration 2 RMS(Cart)= 0.00716714 RMS(Int)= 0.00060204 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00060193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69774 0.01290 0.00000 0.03501 0.03463 2.73237 R2 2.74364 0.00407 0.00000 0.00921 0.00918 2.75282 R3 2.66218 -0.00839 0.00000 -0.03209 -0.03224 2.62994 R4 2.74528 0.00431 0.00000 0.01209 0.01204 2.75731 R5 2.63478 -0.01091 0.00000 -0.02956 -0.02974 2.60504 R6 2.56580 0.00226 0.00000 -0.00049 -0.00048 2.56532 R7 2.06172 0.00013 0.00000 0.00004 0.00004 2.06175 R8 2.70908 0.00465 0.00000 0.01032 0.01041 2.71949 R9 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R10 2.56853 0.00211 0.00000 -0.00067 -0.00059 2.56795 R11 2.05887 0.00011 0.00000 -0.00009 -0.00009 2.05878 R12 2.06250 0.00014 0.00000 -0.00006 -0.00006 2.06244 R13 2.03898 0.00072 0.00000 0.00377 0.00377 2.04275 R14 4.39275 -0.00780 0.00000 -0.00931 -0.00935 4.38341 R15 2.05525 0.00082 0.00000 0.00438 0.00438 2.05963 R16 2.03382 -0.00101 0.00000 0.00265 0.00265 2.03647 R17 5.47715 -0.01340 0.00000 -0.24704 -0.24669 5.23046 R18 2.04335 -0.00062 0.00000 0.00575 0.00575 2.04910 R19 2.68120 0.00021 0.00000 0.00123 0.00123 2.68243 R20 2.68898 0.00075 0.00000 0.00417 0.00417 2.69315 A1 2.04644 -0.00065 0.00000 -0.00106 -0.00106 2.04538 A2 2.21837 -0.00048 0.00000 -0.01459 -0.01549 2.20288 A3 2.01330 0.00104 0.00000 0.01402 0.01480 2.02810 A4 2.06521 -0.00126 0.00000 -0.00861 -0.00837 2.05684 A5 2.18225 0.00104 0.00000 0.00342 0.00253 2.18478 A6 2.03129 0.00012 0.00000 0.00318 0.00355 2.03484 A7 2.13228 -0.00020 0.00000 0.00299 0.00284 2.13512 A8 2.04421 -0.00034 0.00000 -0.00434 -0.00427 2.03993 A9 2.10567 0.00054 0.00000 0.00130 0.00140 2.10707 A10 2.08755 0.00121 0.00000 0.00307 0.00303 2.09057 A11 2.11926 -0.00007 0.00000 0.00219 0.00221 2.12147 A12 2.07636 -0.00114 0.00000 -0.00525 -0.00523 2.07114 A13 2.09253 0.00119 0.00000 0.00225 0.00227 2.09479 A14 2.07468 -0.00112 0.00000 -0.00482 -0.00483 2.06985 A15 2.11594 -0.00008 0.00000 0.00258 0.00257 2.11851 A16 2.13881 -0.00036 0.00000 0.00045 0.00029 2.13910 A17 2.04438 -0.00017 0.00000 -0.00336 -0.00329 2.04110 A18 2.09877 0.00051 0.00000 0.00260 0.00266 2.10143 A19 2.14003 0.00052 0.00000 0.01479 0.01405 2.15409 A20 2.00115 -0.00408 0.00000 -0.05956 -0.05964 1.94151 A21 2.00588 0.00056 0.00000 0.01133 0.01195 2.01783 A22 1.43929 0.00041 0.00000 -0.00842 -0.00909 1.43020 A23 2.02605 -0.00108 0.00000 -0.01724 -0.01725 2.00880 A24 1.70612 0.00369 0.00000 0.04948 0.05091 1.75703 A25 2.16572 0.00096 0.00000 0.01953 0.01903 2.18474 A26 1.72854 -0.00167 0.00000 0.00544 0.00425 1.73278 A27 2.06779 -0.00041 0.00000 -0.01112 -0.01307 2.05472 A28 1.24110 -0.00306 0.00000 -0.04750 -0.04590 1.19520 A29 2.04778 -0.00060 0.00000 -0.01146 -0.01011 2.03767 A30 1.80419 0.00588 0.00000 0.09207 0.09185 1.89604 A31 1.24358 0.00400 0.00000 0.03875 0.03793 1.28151 A32 1.97756 -0.00022 0.00000 0.01213 0.01154 1.98910 A33 1.78070 -0.00145 0.00000 -0.01954 -0.01927 1.76143 A34 2.09014 0.00144 0.00000 0.03186 0.03167 2.12181 A35 1.81278 -0.00215 0.00000 -0.03879 -0.03883 1.77395 A36 2.27252 0.00004 0.00000 -0.00503 -0.00497 2.26755 D1 0.00791 0.00050 0.00000 0.00892 0.00938 0.01729 D2 -3.02868 0.00170 0.00000 0.03252 0.03339 -2.99528 D3 3.03577 -0.00049 0.00000 -0.00824 -0.00748 3.02828 D4 -0.00082 0.00070 0.00000 0.01535 0.01653 0.01571 D5 -0.06973 -0.00080 0.00000 -0.01396 -0.01435 -0.08409 D6 3.12495 -0.00035 0.00000 -0.00739 -0.00758 3.11737 D7 -3.11099 0.00016 0.00000 0.00295 0.00268 -3.10831 D8 0.08369 0.00062 0.00000 0.00952 0.00946 0.09315 D9 1.42720 -0.00507 0.00000 -0.11222 -0.11209 1.31512 D10 -0.26635 -0.00302 0.00000 -0.06747 -0.06576 -0.33211 D11 -2.22376 -0.00539 0.00000 -0.09844 -0.09791 -2.32167 D12 -1.82627 -0.00614 0.00000 -0.12991 -0.12967 -1.95594 D13 2.76336 -0.00410 0.00000 -0.08516 -0.08334 2.68002 D14 0.80595 -0.00646 0.00000 -0.11613 -0.11549 0.69045 D15 0.05836 0.00008 0.00000 0.00118 0.00095 0.05930 D16 -3.13171 0.00002 0.00000 0.00014 0.00013 -3.13158 D17 3.10400 -0.00094 0.00000 -0.02029 -0.02098 3.08302 D18 -0.08606 -0.00101 0.00000 -0.02133 -0.02180 -0.10786 D19 -1.08203 0.00670 0.00000 0.10053 0.10079 -0.98124 D20 0.19642 0.00187 0.00000 0.04600 0.04669 0.24311 D21 2.12766 0.00768 0.00000 0.15558 0.15488 2.28255 D22 2.16273 0.00795 0.00000 0.12435 0.12518 2.28791 D23 -2.84200 0.00312 0.00000 0.06982 0.07108 -2.77093 D24 -0.91076 0.00893 0.00000 0.17940 0.17927 -0.73149 D25 -0.06457 -0.00049 0.00000 -0.00738 -0.00748 -0.07205 D26 3.07113 -0.00031 0.00000 -0.00384 -0.00374 3.06739 D27 3.12717 -0.00040 0.00000 -0.00615 -0.00648 3.12069 D28 -0.02032 -0.00022 0.00000 -0.00261 -0.00274 -0.02306 D29 0.00226 0.00013 0.00000 0.00230 0.00249 0.00475 D30 3.13478 0.00013 0.00000 0.00338 0.00350 3.13828 D31 -3.13359 -0.00005 0.00000 -0.00119 -0.00117 -3.13475 D32 -0.00106 -0.00005 0.00000 -0.00011 -0.00016 -0.00122 D33 0.06602 0.00057 0.00000 0.00862 0.00872 0.07474 D34 -3.13026 0.00008 0.00000 0.00168 0.00153 -3.12873 D35 -3.06629 0.00058 0.00000 0.00756 0.00772 -3.05857 D36 0.02061 0.00008 0.00000 0.00062 0.00053 0.02115 D37 0.23906 0.00273 0.00000 0.06238 0.06314 0.30220 D38 -1.77012 -0.00016 0.00000 0.01708 0.01735 -1.75277 D39 1.99738 0.00150 0.00000 0.03286 0.03323 2.03060 D40 -1.89923 0.00252 0.00000 0.05794 0.05806 -1.84116 D41 2.37478 -0.00037 0.00000 0.01264 0.01226 2.38705 D42 -0.14091 0.00129 0.00000 0.02842 0.02814 -0.11276 D43 2.36911 0.00389 0.00000 0.08017 0.08051 2.44962 D44 0.35994 0.00100 0.00000 0.03487 0.03471 0.39464 D45 -2.15575 0.00265 0.00000 0.05066 0.05059 -2.10517 D46 -0.22397 -0.00266 0.00000 -0.05735 -0.05822 -0.28220 D47 1.63815 -0.00121 0.00000 -0.02984 -0.02957 1.60858 D48 -1.93813 -0.00256 0.00000 -0.05603 -0.05587 -1.99400 D49 1.92365 -0.00104 0.00000 -0.03679 -0.03698 1.88666 D50 -2.49742 0.00042 0.00000 -0.00929 -0.00833 -2.50574 D51 0.20949 -0.00094 0.00000 -0.03547 -0.03463 0.17487 D52 -2.35814 -0.00356 0.00000 -0.07853 -0.08035 -2.43850 D53 -0.49602 -0.00211 0.00000 -0.05103 -0.05170 -0.54772 D54 2.21089 -0.00346 0.00000 -0.07722 -0.07800 2.13289 Item Value Threshold Converged? Maximum Force 0.013403 0.000450 NO RMS Force 0.003435 0.000300 NO Maximum Displacement 0.238376 0.001800 NO RMS Displacement 0.069420 0.001200 NO Predicted change in Energy=-1.637870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194175 0.423485 -0.197155 2 6 0 -2.120037 1.867487 -0.193569 3 6 0 -0.816461 2.482484 0.033289 4 6 0 0.318102 1.749757 0.170076 5 6 0 0.243871 0.312624 0.181122 6 6 0 -0.958267 -0.307141 0.049364 7 6 0 -3.355510 -0.340052 -0.268899 8 6 0 -3.203367 2.718493 -0.243875 9 1 0 -0.780339 3.572879 0.042376 10 1 0 1.293546 2.223266 0.270812 11 1 0 1.166694 -0.256334 0.288833 12 1 0 -1.023180 -1.396430 0.068916 13 1 0 -3.923042 -0.476543 -1.178730 14 1 0 -3.959246 2.716537 -1.011978 15 16 0 -5.219655 0.908222 0.320438 16 8 0 -5.667071 0.684374 1.648835 17 8 0 -5.948875 0.899103 -0.903988 18 1 0 -3.247000 3.523066 0.481762 19 1 0 -3.426163 -1.158658 0.447199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445909 0.000000 3 C 2.488108 1.459108 0.000000 4 C 2.864506 2.467918 1.357510 0.000000 5 C 2.469707 2.854129 2.419597 1.439091 0.000000 6 C 1.456728 2.477445 2.793274 2.423741 1.358898 7 C 1.391702 2.530869 3.808517 4.249168 3.685654 8 C 2.507532 1.378530 2.414507 3.675670 4.225195 9 H 3.460490 2.181472 1.091031 2.132288 3.420164 10 H 3.952519 3.463348 2.139098 1.088967 2.181838 11 H 3.463204 3.942833 3.391067 2.181425 1.089458 12 H 2.180393 3.453282 3.884583 3.421662 2.130464 13 H 2.182320 3.117026 4.458215 4.976243 4.453666 14 H 3.006243 2.184804 3.320310 4.541764 4.986830 15 S 3.107475 3.285121 4.684962 5.603351 5.497659 16 O 3.941668 4.168412 5.419558 6.256522 6.101771 17 O 3.850143 4.012788 5.452271 6.415001 6.314390 18 H 3.343167 2.113541 2.681689 3.993960 4.752209 19 H 2.106220 3.357694 4.498865 4.749232 3.962905 6 7 8 9 10 6 C 0.000000 7 C 2.418501 0.000000 8 C 3.779011 3.062429 0.000000 9 H 3.884104 4.694617 2.585146 0.000000 10 H 3.394505 5.336255 4.553283 2.484883 0.000000 11 H 2.139016 4.557237 5.313268 4.302855 2.482908 12 H 1.091397 2.582599 4.667296 4.975311 4.302346 13 H 3.213534 1.080978 3.405898 5.269298 6.050036 14 H 4.390324 3.203029 1.077655 3.456940 5.429613 15 S 4.439596 2.319600 2.767841 5.185098 6.644817 16 O 5.070921 3.173399 3.713466 5.899519 7.260670 17 O 5.222076 2.943533 3.359129 5.895630 7.455618 18 H 4.482828 3.936870 1.084338 2.505984 4.727636 19 H 2.640808 1.089910 3.944556 5.436149 5.808974 11 12 13 14 15 11 H 0.000000 12 H 2.478655 0.000000 13 H 5.301665 3.288162 0.000000 14 H 6.066740 5.167718 3.197636 0.000000 15 S 6.491737 4.794277 2.417909 2.575648 0.000000 16 O 7.030994 5.328378 3.519160 3.758494 1.419481 17 O 7.306790 5.520733 2.464120 2.696915 1.425155 18 H 5.813930 5.414541 4.383051 1.840936 3.279451 19 H 4.683333 2.444169 1.831888 4.174986 2.739466 16 17 18 19 16 O 0.000000 17 O 2.577291 0.000000 18 H 3.908577 4.013180 0.000000 19 H 3.140440 3.524793 4.685278 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 0.765200 -0.622433 -0.295510 2 6 0 0.925894 0.811381 -0.200592 3 6 0 2.255389 1.329534 0.104291 4 6 0 3.338356 0.520850 0.230957 5 6 0 3.177473 -0.906986 0.151057 6 6 0 1.945564 -1.441867 -0.056086 7 6 0 -0.436747 -1.306665 -0.450373 8 6 0 -0.101868 1.729563 -0.232092 9 1 0 2.356696 2.413090 0.181711 10 1 0 4.336406 0.925958 0.391064 11 1 0 4.060079 -1.537616 0.252208 12 1 0 1.814603 -2.524238 -0.105764 13 1 0 -0.979361 -1.353119 -1.384143 14 1 0 -0.829228 1.820400 -1.022052 15 16 0 -2.241860 0.017703 0.156386 16 8 0 -2.748020 -0.256713 1.453854 17 8 0 -2.927131 0.126957 -1.088417 18 1 0 -0.122324 2.490588 0.540055 19 1 0 -0.581462 -2.160537 0.211340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2561276 0.5563959 0.5019674 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 328.4110060688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003079 -0.002221 -0.004526 Ang= -0.68 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) = 0.462037194114E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0014 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 -0.002930773 -0.003492636 -0.004863576 2 6 -0.004780099 0.005602985 -0.004891261 3 6 0.003946513 -0.000632045 0.007940736 4 6 -0.001752894 0.003276895 0.000123588 5 6 -0.001924475 -0.003115384 -0.000269272 6 6 0.003216452 0.000245318 0.008357602 7 6 -0.001684610 0.002644967 0.001596983 8 6 -0.004320888 -0.010943317 0.002367187 9 1 -0.000117679 -0.000003919 -0.000349393 10 1 0.000173132 -0.000330104 -0.000080810 11 1 0.000177616 0.000319948 -0.000104579 12 1 -0.000217543 0.000040510 0.000001390 13 1 -0.003467738 0.005701217 0.000349507 14 1 -0.003364383 -0.005010323 0.004656701 15 16 0.016067511 0.004288373 0.000579009 16 8 0.000713442 -0.000776049 -0.000041660 17 8 -0.002139021 0.000977755 0.000963750 18 1 0.001380528 0.007786761 -0.009275939 19 1 0.001024908 -0.006580951 -0.007059965 ------------------------------------------------------------------- Cartesian Forces: Max 0.016067511 RMS 0.004385179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010486976 RMS 0.002517574 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06843 0.00044 0.00423 0.00858 0.01019 Eigenvalues --- 0.01111 0.01230 0.01311 0.01737 0.02173 Eigenvalues --- 0.02189 0.02640 0.02673 0.02776 0.02957 Eigenvalues --- 0.03360 0.03454 0.03537 0.04057 0.04368 Eigenvalues --- 0.04785 0.04962 0.05158 0.06138 0.08695 Eigenvalues --- 0.10393 0.10905 0.11187 0.11265 0.12351 Eigenvalues --- 0.15006 0.15286 0.16285 0.23122 0.25718 Eigenvalues --- 0.25782 0.26198 0.26489 0.27097 0.27140 Eigenvalues --- 0.27774 0.28119 0.39319 0.39606 0.47220 Eigenvalues --- 0.50086 0.51323 0.52378 0.53490 0.54303 Eigenvalues --- 0.68409 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59861 -0.57681 -0.22457 -0.20430 0.17647 A31 D9 A28 A22 D53 1 0.16517 0.15593 0.15274 0.11674 0.09016 RFO step: Lambda0=4.687722428D-05 Lambda=-2.23113127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.08467786 RMS(Int)= 0.00589502 Iteration 2 RMS(Cart)= 0.00752842 RMS(Int)= 0.00083429 Iteration 3 RMS(Cart)= 0.00001900 RMS(Int)= 0.00083416 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73237 0.00393 0.00000 0.01041 0.00951 2.74189 R2 2.75282 0.00261 0.00000 0.02145 0.02134 2.77416 R3 2.62994 -0.00135 0.00000 -0.01720 -0.01747 2.61247 R4 2.75731 0.00317 0.00000 0.02542 0.02525 2.78256 R5 2.60504 -0.00276 0.00000 -0.01798 -0.01839 2.58666 R6 2.56532 -0.00176 0.00000 -0.01775 -0.01766 2.54766 R7 2.06175 -0.00001 0.00000 0.00017 0.00017 2.06192 R8 2.71949 0.00223 0.00000 0.02121 0.02151 2.74100 R9 2.05785 0.00000 0.00000 0.00041 0.00041 2.05826 R10 2.56795 -0.00178 0.00000 -0.01755 -0.01733 2.55061 R11 2.05878 -0.00003 0.00000 0.00007 0.00007 2.05884 R12 2.06244 -0.00003 0.00000 0.00000 0.00000 2.06244 R13 2.04275 0.00081 0.00000 0.00500 0.00500 2.04776 R14 4.38341 -0.00550 0.00000 -0.03453 -0.03460 4.34881 R15 2.05963 0.00024 0.00000 0.00246 0.00246 2.06209 R16 2.03647 -0.00095 0.00000 -0.00149 -0.00149 2.03498 R17 5.23046 -0.01049 0.00000 -0.23922 -0.23848 4.99199 R18 2.04910 -0.00049 0.00000 0.00385 0.00385 2.05295 R19 2.68243 -0.00014 0.00000 0.00125 0.00125 2.68368 R20 2.69315 0.00026 0.00000 0.00463 0.00463 2.69778 A1 2.04538 -0.00035 0.00000 0.00111 0.00122 2.04660 A2 2.20288 -0.00012 0.00000 -0.00808 -0.01018 2.19270 A3 2.02810 0.00039 0.00000 0.00575 0.00768 2.03578 A4 2.05684 -0.00102 0.00000 -0.00829 -0.00773 2.04910 A5 2.18478 0.00065 0.00000 0.00544 0.00332 2.18810 A6 2.03484 0.00027 0.00000 0.00094 0.00229 2.03713 A7 2.13512 0.00010 0.00000 0.00251 0.00208 2.13720 A8 2.03993 -0.00024 0.00000 -0.00797 -0.00777 2.03217 A9 2.10707 0.00014 0.00000 0.00555 0.00579 2.11286 A10 2.09057 0.00066 0.00000 0.00329 0.00326 2.09383 A11 2.12147 0.00005 0.00000 0.00690 0.00692 2.12839 A12 2.07114 -0.00071 0.00000 -0.01019 -0.01017 2.06097 A13 2.09479 0.00059 0.00000 0.00172 0.00182 2.09661 A14 2.06985 -0.00067 0.00000 -0.00937 -0.00942 2.06043 A15 2.11851 0.00007 0.00000 0.00766 0.00761 2.12612 A16 2.13910 -0.00002 0.00000 -0.00054 -0.00090 2.13820 A17 2.04110 -0.00022 0.00000 -0.00692 -0.00674 2.03436 A18 2.10143 0.00023 0.00000 0.00739 0.00755 2.10898 A19 2.15409 0.00070 0.00000 0.01617 0.01553 2.16962 A20 1.94151 -0.00383 0.00000 -0.07661 -0.07746 1.86405 A21 2.01783 0.00069 0.00000 0.01423 0.01532 2.03315 A22 1.43020 0.00037 0.00000 0.00223 0.00162 1.43181 A23 2.00880 -0.00117 0.00000 -0.02273 -0.02310 1.98570 A24 1.75703 0.00306 0.00000 0.05975 0.06210 1.81913 A25 2.18474 0.00096 0.00000 0.02758 0.02699 2.21173 A26 1.73278 -0.00179 0.00000 -0.01644 -0.01856 1.71422 A27 2.05472 0.00016 0.00000 -0.00180 -0.00202 2.05270 A28 1.19520 -0.00135 0.00000 -0.01329 -0.01093 1.18427 A29 2.03767 -0.00119 0.00000 -0.03056 -0.03046 2.00721 A30 1.89604 0.00402 0.00000 0.07578 0.07596 1.97200 A31 1.28151 0.00333 0.00000 0.04379 0.04180 1.32331 A32 1.98910 0.00023 0.00000 0.01791 0.01696 2.00606 A33 1.76143 -0.00116 0.00000 -0.01569 -0.01493 1.74650 A34 2.12181 0.00147 0.00000 0.03984 0.03945 2.16126 A35 1.77395 -0.00215 0.00000 -0.04919 -0.04928 1.72467 A36 2.26755 -0.00023 0.00000 -0.01171 -0.01166 2.25589 D1 0.01729 0.00037 0.00000 0.01009 0.01075 0.02804 D2 -2.99528 0.00130 0.00000 0.02830 0.02956 -2.96572 D3 3.02828 -0.00038 0.00000 -0.00109 -0.00016 3.02813 D4 0.01571 0.00054 0.00000 0.01713 0.01865 0.03436 D5 -0.08409 -0.00049 0.00000 -0.00772 -0.00834 -0.09243 D6 3.11737 -0.00030 0.00000 -0.00670 -0.00699 3.11038 D7 -3.10831 0.00022 0.00000 0.00335 0.00289 -3.10542 D8 0.09315 0.00041 0.00000 0.00436 0.00424 0.09739 D9 1.31512 -0.00508 0.00000 -0.14126 -0.14116 1.17395 D10 -0.33211 -0.00321 0.00000 -0.09825 -0.09561 -0.42771 D11 -2.32167 -0.00490 0.00000 -0.13036 -0.12949 -2.45117 D12 -1.95594 -0.00588 0.00000 -0.15264 -0.15242 -2.10837 D13 2.68002 -0.00400 0.00000 -0.10962 -0.10687 2.57315 D14 0.69045 -0.00570 0.00000 -0.14173 -0.14076 0.54970 D15 0.05930 -0.00006 0.00000 -0.00720 -0.00752 0.05178 D16 -3.13158 -0.00006 0.00000 -0.00486 -0.00485 -3.13643 D17 3.08302 -0.00087 0.00000 -0.02343 -0.02453 3.05850 D18 -0.10786 -0.00087 0.00000 -0.02109 -0.02186 -0.12971 D19 -0.98124 0.00536 0.00000 0.10356 0.10410 -0.87714 D20 0.24311 0.00239 0.00000 0.07369 0.07428 0.31739 D21 2.28255 0.00615 0.00000 0.15397 0.15346 2.43601 D22 2.28791 0.00637 0.00000 0.12219 0.12347 2.41138 D23 -2.77093 0.00340 0.00000 0.09233 0.09364 -2.67728 D24 -0.73149 0.00715 0.00000 0.17260 0.17283 -0.55866 D25 -0.07205 -0.00022 0.00000 0.00076 0.00063 -0.07142 D26 3.06739 -0.00011 0.00000 0.00354 0.00369 3.07108 D27 3.12069 -0.00022 0.00000 -0.00128 -0.00178 3.11891 D28 -0.02306 -0.00010 0.00000 0.00149 0.00128 -0.02178 D29 0.00475 0.00007 0.00000 0.00182 0.00210 0.00685 D30 3.13828 0.00012 0.00000 0.00382 0.00398 -3.14092 D31 -3.13475 -0.00004 0.00000 -0.00090 -0.00087 -3.13562 D32 -0.00122 0.00001 0.00000 0.00111 0.00102 -0.00020 D33 0.07474 0.00032 0.00000 0.00175 0.00186 0.07659 D34 -3.12873 0.00011 0.00000 0.00022 -0.00004 -3.12877 D35 -3.05857 0.00027 0.00000 -0.00023 -0.00002 -3.05859 D36 0.02115 0.00006 0.00000 -0.00176 -0.00191 0.01923 D37 0.30220 0.00314 0.00000 0.09411 0.09508 0.39728 D38 -1.75277 0.00040 0.00000 0.03701 0.03731 -1.71546 D39 2.03060 0.00168 0.00000 0.05301 0.05343 2.08404 D40 -1.84116 0.00257 0.00000 0.08217 0.08252 -1.75864 D41 2.38705 -0.00018 0.00000 0.02507 0.02476 2.41181 D42 -0.11276 0.00111 0.00000 0.04107 0.04088 -0.07188 D43 2.44962 0.00393 0.00000 0.10926 0.10954 2.55915 D44 0.39464 0.00118 0.00000 0.05216 0.05177 0.44642 D45 -2.10517 0.00246 0.00000 0.06816 0.06789 -2.03727 D46 -0.28220 -0.00315 0.00000 -0.08974 -0.09113 -0.37333 D47 1.60858 -0.00122 0.00000 -0.04898 -0.04906 1.55952 D48 -1.99400 -0.00306 0.00000 -0.09377 -0.09389 -2.08788 D49 1.88666 -0.00136 0.00000 -0.05307 -0.05381 1.83286 D50 -2.50574 0.00057 0.00000 -0.01231 -0.01173 -2.51747 D51 0.17487 -0.00128 0.00000 -0.05711 -0.05656 0.11831 D52 -2.43850 -0.00409 0.00000 -0.11106 -0.11206 -2.55055 D53 -0.54772 -0.00216 0.00000 -0.07030 -0.06998 -0.61770 D54 2.13289 -0.00401 0.00000 -0.11509 -0.11481 2.01808 Item Value Threshold Converged? Maximum Force 0.010487 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.347160 0.001800 NO RMS Displacement 0.087287 0.001200 NO Predicted change in Energy=-1.434512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205759 0.400978 -0.241150 2 6 0 -2.150088 1.850843 -0.235703 3 6 0 -0.845999 2.477990 0.036692 4 6 0 0.279421 1.757966 0.217070 5 6 0 0.217564 0.308912 0.233916 6 6 0 -0.963741 -0.320784 0.061405 7 6 0 -3.354433 -0.360508 -0.350153 8 6 0 -3.233022 2.685565 -0.299770 9 1 0 -0.823240 3.568864 0.041907 10 1 0 1.250760 2.231357 0.353921 11 1 0 1.145751 -0.241879 0.382562 12 1 0 -1.025486 -1.410203 0.083859 13 1 0 -3.973736 -0.408118 -1.238097 14 1 0 -4.038414 2.641822 -1.013264 15 16 0 -5.092682 0.946037 0.403080 16 8 0 -5.483362 0.706082 1.747179 17 8 0 -5.896136 0.996337 -0.775896 18 1 0 -3.222908 3.572486 0.327511 19 1 0 -3.404667 -1.257128 0.269759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450944 0.000000 3 C 2.498025 1.472468 0.000000 4 C 2.868363 2.473084 1.348162 0.000000 5 C 2.471166 2.864240 2.423833 1.450472 0.000000 6 C 1.468022 2.492320 2.801359 2.427115 1.349725 7 C 1.382459 2.520638 3.807751 4.244357 3.680818 8 C 2.505603 1.368800 2.419540 3.669444 4.223725 9 H 3.467995 2.188422 1.091123 2.127414 3.427452 10 H 3.956251 3.472494 2.134914 1.089186 2.185793 11 H 3.469135 3.952758 3.388862 2.185703 1.089494 12 H 2.186104 3.464285 3.892620 3.428969 2.126746 13 H 2.185012 3.071381 4.442684 4.989867 4.499772 14 H 2.996025 2.189983 3.364634 4.575874 5.011116 15 S 3.007731 3.144133 4.529397 5.436296 5.351005 16 O 3.845676 4.043886 5.250768 6.054532 5.911706 17 O 3.776148 3.880060 5.325363 6.301077 6.234550 18 H 3.378821 2.105281 2.632906 3.946009 4.743050 19 H 2.108962 3.389534 4.533455 4.760890 3.946431 6 7 8 9 10 6 C 0.000000 7 C 2.426183 0.000000 8 C 3.783943 3.048908 0.000000 9 H 3.892234 4.690481 2.589211 0.000000 10 H 3.391608 5.331162 4.553890 2.487519 0.000000 11 H 2.135257 4.560986 5.311230 4.302875 2.475631 12 H 1.091398 2.591181 4.668587 4.983350 4.302929 13 H 3.279695 1.083627 3.316623 5.232630 6.066029 14 H 4.402904 3.149846 1.076868 3.508581 5.478416 15 S 4.332405 2.301289 2.641645 5.023724 6.472535 16 O 4.931862 3.173130 3.629378 5.728893 7.043865 17 O 5.173433 2.912480 3.189415 5.746388 7.340292 18 H 4.509124 3.993115 1.086376 2.416607 4.670442 19 H 2.622645 1.091211 3.987311 5.477762 5.818042 11 12 13 14 15 11 H 0.000000 12 H 2.483642 0.000000 13 H 5.372459 3.382886 0.000000 14 H 6.094229 5.167235 3.058899 0.000000 15 S 6.350559 4.711247 2.404004 2.448101 0.000000 16 O 6.834175 5.207489 3.525944 3.668107 1.420145 17 O 7.243161 5.500349 2.425231 2.493010 1.427604 18 H 5.799792 5.451166 4.342819 1.824518 3.224902 19 H 4.663663 2.391336 1.821617 4.153263 2.778688 16 17 18 19 16 O 0.000000 17 O 2.573040 0.000000 18 H 3.916808 3.873010 0.000000 19 H 3.218375 3.518369 4.833378 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 0.734805 -0.634488 -0.369429 2 6 0 0.858332 0.806657 -0.255067 3 6 0 2.177538 1.346635 0.114100 4 6 0 3.259027 0.560122 0.285334 5 6 0 3.128404 -0.881503 0.193002 6 6 0 1.927311 -1.437316 -0.071964 7 6 0 -0.442657 -1.327768 -0.579520 8 6 0 -0.180371 1.696974 -0.300272 9 1 0 2.251343 2.431825 0.200504 10 1 0 4.244763 0.973291 0.494957 11 1 0 4.022389 -1.487285 0.337276 12 1 0 1.813476 -2.521087 -0.132229 13 1 0 -1.024698 -1.280618 -1.492347 14 1 0 -0.955452 1.744797 -1.046332 15 16 0 -2.148344 0.006840 0.198542 16 8 0 -2.607404 -0.308892 1.504830 17 8 0 -2.897022 0.181581 -1.004372 18 1 0 -0.155570 2.535080 0.390507 19 1 0 -0.561666 -2.262836 -0.029769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2106840 0.5833637 0.5255063 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 330.3186287382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006415 -0.003989 -0.004283 Ang= -1.00 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) = 0.325955728877E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0010 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 0.003769869 -0.001935741 -0.001611113 2 6 0.004819918 0.001545785 -0.001728815 3 6 -0.006660662 0.000713909 0.003959375 4 6 0.003627782 -0.005147078 0.001006246 5 6 0.003960872 0.004593829 0.000418832 6 6 -0.006654671 -0.000182559 0.004364999 7 6 -0.002913591 0.000508821 0.000696065 8 6 -0.005953332 -0.005694490 0.003042530 9 1 -0.000152389 -0.000067380 -0.000339306 10 1 0.000100795 -0.000281677 0.000069237 11 1 0.000090935 0.000287552 0.000127840 12 1 -0.000259623 0.000088049 0.000113087 13 1 -0.002053121 0.004722199 0.000399522 14 1 -0.001432890 -0.002916582 0.001133342 15 16 0.012052158 0.001868838 0.001298310 16 8 0.000958945 -0.000372771 0.000128612 17 8 -0.002944948 0.001052658 0.001354518 18 1 -0.000515313 0.005447137 -0.007894140 19 1 0.000159265 -0.004230499 -0.006539142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012052158 RMS 0.003484525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006723743 RMS 0.002052565 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06819 0.00030 0.00422 0.00769 0.01045 Eigenvalues --- 0.01121 0.01238 0.01464 0.01737 0.02187 Eigenvalues --- 0.02215 0.02640 0.02684 0.02778 0.02961 Eigenvalues --- 0.03363 0.03474 0.03535 0.04074 0.04368 Eigenvalues --- 0.04803 0.04972 0.05169 0.06158 0.08750 Eigenvalues --- 0.10342 0.10904 0.11120 0.11270 0.12095 Eigenvalues --- 0.15000 0.15278 0.16241 0.23381 0.25718 Eigenvalues --- 0.25782 0.26194 0.26501 0.27095 0.27125 Eigenvalues --- 0.27776 0.28119 0.39152 0.39579 0.47185 Eigenvalues --- 0.50086 0.51323 0.52299 0.53487 0.54299 Eigenvalues --- 0.68376 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.61372 -0.57492 -0.21814 -0.20053 0.17563 D12 D9 A28 A22 D53 1 0.16844 0.15044 0.14720 0.11196 0.08959 RFO step: Lambda0=1.516357547D-04 Lambda=-1.72825111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.12571161 RMS(Int)= 0.00822815 Iteration 2 RMS(Cart)= 0.01065414 RMS(Int)= 0.00190040 Iteration 3 RMS(Cart)= 0.00004515 RMS(Int)= 0.00190015 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00190015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74189 0.00106 0.00000 0.02576 0.02409 2.76598 R2 2.77416 -0.00236 0.00000 -0.01501 -0.01524 2.75891 R3 2.61247 0.00116 0.00000 -0.00915 -0.00925 2.60322 R4 2.78256 -0.00240 0.00000 -0.01310 -0.01354 2.76903 R5 2.58666 0.00252 0.00000 0.00193 0.00105 2.58770 R6 2.54766 0.00465 0.00000 0.02500 0.02520 2.57286 R7 2.06192 -0.00007 0.00000 -0.00065 -0.00065 2.06128 R8 2.74100 -0.00313 0.00000 -0.01404 -0.01332 2.72767 R9 2.05826 -0.00002 0.00000 -0.00044 -0.00044 2.05782 R10 2.55061 0.00426 0.00000 0.02388 0.02438 2.57499 R11 2.05884 -0.00005 0.00000 -0.00087 -0.00087 2.05797 R12 2.06244 -0.00007 0.00000 -0.00069 -0.00069 2.06175 R13 2.04776 0.00064 0.00000 0.00377 0.00377 2.05152 R14 4.34881 -0.00360 0.00000 0.02127 0.02070 4.36950 R15 2.06209 -0.00025 0.00000 -0.00111 -0.00111 2.06098 R16 2.03498 0.00044 0.00000 0.00310 0.00310 2.03809 R17 4.99199 -0.00672 0.00000 -0.22250 -0.22088 4.77110 R18 2.05295 -0.00012 0.00000 0.00428 0.00428 2.05724 R19 2.68368 -0.00008 0.00000 0.00199 0.00199 2.68568 R20 2.69778 0.00058 0.00000 0.00694 0.00694 2.70472 A1 2.04660 0.00042 0.00000 0.00427 0.00436 2.05096 A2 2.19270 -0.00024 0.00000 -0.01916 -0.02362 2.16908 A3 2.03578 -0.00027 0.00000 0.01359 0.01786 2.05364 A4 2.04910 0.00002 0.00000 -0.00468 -0.00335 2.04575 A5 2.18810 0.00013 0.00000 -0.00445 -0.00958 2.17852 A6 2.03713 -0.00023 0.00000 0.00782 0.01133 2.04846 A7 2.13720 0.00010 0.00000 0.00156 0.00049 2.13769 A8 2.03217 -0.00027 0.00000 0.00645 0.00695 2.03912 A9 2.11286 0.00018 0.00000 -0.00767 -0.00711 2.10575 A10 2.09383 -0.00025 0.00000 0.00151 0.00148 2.09531 A11 2.12839 0.00043 0.00000 -0.00554 -0.00552 2.12286 A12 2.06097 -0.00019 0.00000 0.00402 0.00404 2.06500 A13 2.09661 -0.00037 0.00000 -0.00074 -0.00046 2.09616 A14 2.06043 -0.00013 0.00000 0.00487 0.00473 2.06516 A15 2.12612 0.00049 0.00000 -0.00411 -0.00425 2.12187 A16 2.13820 0.00006 0.00000 -0.00111 -0.00190 2.13630 A17 2.03436 -0.00028 0.00000 0.00670 0.00707 2.04143 A18 2.10898 0.00022 0.00000 -0.00509 -0.00474 2.10423 A19 2.16962 0.00061 0.00000 0.02077 0.02108 2.19070 A20 1.86405 -0.00290 0.00000 -0.09597 -0.09986 1.76419 A21 2.03315 0.00036 0.00000 0.01783 0.01868 2.05183 A22 1.43181 0.00085 0.00000 0.02404 0.02328 1.45509 A23 1.98570 -0.00087 0.00000 -0.02462 -0.02564 1.96006 A24 1.81913 0.00203 0.00000 0.04750 0.05294 1.87207 A25 2.21173 0.00061 0.00000 0.03804 0.03762 2.24935 A26 1.71422 -0.00209 0.00000 -0.02864 -0.03489 1.67933 A27 2.05270 0.00038 0.00000 0.00009 0.00157 2.05427 A28 1.18427 0.00110 0.00000 0.06224 0.06536 1.24964 A29 2.00721 -0.00117 0.00000 -0.04967 -0.05271 1.95451 A30 1.97200 0.00247 0.00000 0.04784 0.04998 2.02198 A31 1.32331 0.00260 0.00000 0.03064 0.02393 1.34725 A32 2.00606 0.00042 0.00000 0.02915 0.03005 2.03610 A33 1.74650 -0.00060 0.00000 -0.00107 -0.00029 1.74621 A34 2.16126 0.00122 0.00000 0.04081 0.04168 2.20294 A35 1.72467 -0.00171 0.00000 -0.04636 -0.04659 1.67808 A36 2.25589 -0.00062 0.00000 -0.02679 -0.02749 2.22841 D1 0.02804 0.00022 0.00000 0.01061 0.01195 0.03999 D2 -2.96572 0.00091 0.00000 0.02086 0.02353 -2.94219 D3 3.02813 -0.00050 0.00000 0.00055 0.00190 3.03003 D4 0.03436 0.00019 0.00000 0.01080 0.01349 0.04785 D5 -0.09243 -0.00021 0.00000 0.00039 -0.00092 -0.09335 D6 3.11038 -0.00035 0.00000 -0.00856 -0.00927 3.10111 D7 -3.10542 0.00045 0.00000 0.01218 0.01180 -3.09362 D8 0.09739 0.00031 0.00000 0.00323 0.00346 0.10084 D9 1.17395 -0.00381 0.00000 -0.17991 -0.17950 0.99445 D10 -0.42771 -0.00307 0.00000 -0.15034 -0.14388 -0.57159 D11 -2.45117 -0.00380 0.00000 -0.15313 -0.15049 -2.60165 D12 -2.10837 -0.00449 0.00000 -0.19058 -0.19054 -2.29891 D13 2.57315 -0.00374 0.00000 -0.16100 -0.15492 2.41823 D14 0.54970 -0.00448 0.00000 -0.16379 -0.16153 0.38817 D15 0.05178 -0.00012 0.00000 -0.01629 -0.01672 0.03506 D16 -3.13643 -0.00002 0.00000 -0.00828 -0.00802 3.13874 D17 3.05850 -0.00072 0.00000 -0.02659 -0.02912 3.02938 D18 -0.12971 -0.00062 0.00000 -0.01858 -0.02042 -0.15013 D19 -0.87714 0.00298 0.00000 0.08613 0.08698 -0.79016 D20 0.31739 0.00271 0.00000 0.13762 0.13748 0.45487 D21 2.43601 0.00447 0.00000 0.17641 0.17514 2.61115 D22 2.41138 0.00365 0.00000 0.09726 0.09969 2.51107 D23 -2.67728 0.00338 0.00000 0.14875 0.15020 -2.52709 D24 -0.55866 0.00514 0.00000 0.18754 0.18785 -0.37081 D25 -0.07142 0.00002 0.00000 0.01033 0.00990 -0.06152 D26 3.07108 0.00010 0.00000 0.01389 0.01409 3.08518 D27 3.11891 -0.00008 0.00000 0.00157 0.00050 3.11940 D28 -0.02178 0.00000 0.00000 0.00513 0.00469 -0.01709 D29 0.00685 0.00002 0.00000 0.00140 0.00194 0.00879 D30 -3.14092 0.00014 0.00000 0.00678 0.00726 -3.13366 D31 -3.13562 -0.00005 0.00000 -0.00203 -0.00212 -3.13774 D32 -0.00020 0.00007 0.00000 0.00335 0.00320 0.00300 D33 0.07659 0.00006 0.00000 -0.00686 -0.00646 0.07014 D34 -3.12877 0.00019 0.00000 0.00287 0.00258 -3.12619 D35 -3.05859 -0.00006 0.00000 -0.01249 -0.01198 -3.07057 D36 0.01923 0.00006 0.00000 -0.00275 -0.00294 0.01629 D37 0.39728 0.00347 0.00000 0.15809 0.15935 0.55663 D38 -1.71546 0.00111 0.00000 0.10155 0.10220 -1.61326 D39 2.08404 0.00221 0.00000 0.11460 0.11468 2.19872 D40 -1.75864 0.00269 0.00000 0.13300 0.13405 -1.62459 D41 2.41181 0.00033 0.00000 0.07646 0.07690 2.48871 D42 -0.07188 0.00144 0.00000 0.08951 0.08938 0.01750 D43 2.55915 0.00350 0.00000 0.15541 0.15612 2.71527 D44 0.44642 0.00114 0.00000 0.09887 0.09897 0.54539 D45 -2.03727 0.00224 0.00000 0.11192 0.11145 -1.92582 D46 -0.37333 -0.00338 0.00000 -0.15659 -0.15774 -0.53107 D47 1.55952 -0.00128 0.00000 -0.10314 -0.10407 1.45545 D48 -2.08788 -0.00347 0.00000 -0.16996 -0.17013 -2.25802 D49 1.83286 -0.00202 0.00000 -0.11135 -0.11267 1.72019 D50 -2.51747 0.00008 0.00000 -0.05790 -0.05900 -2.57648 D51 0.11831 -0.00210 0.00000 -0.12472 -0.12506 -0.00676 D52 -2.55055 -0.00370 0.00000 -0.16152 -0.16074 -2.71130 D53 -0.61770 -0.00160 0.00000 -0.10807 -0.10708 -0.72478 D54 2.01808 -0.00379 0.00000 -0.17489 -0.17314 1.84494 Item Value Threshold Converged? Maximum Force 0.006724 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.565245 0.001800 NO RMS Displacement 0.128716 0.001200 NO Predicted change in Energy=-1.425083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206353 0.370459 -0.308886 2 6 0 -2.171076 1.833673 -0.296206 3 6 0 -0.895423 2.470287 0.042252 4 6 0 0.234097 1.754199 0.297359 5 6 0 0.186968 0.311649 0.314606 6 6 0 -0.985304 -0.336834 0.065606 7 6 0 -3.350772 -0.376586 -0.481855 8 6 0 -3.270577 2.643242 -0.400237 9 1 0 -0.875416 3.560874 0.047167 10 1 0 1.186904 2.242292 0.496704 11 1 0 1.105408 -0.232822 0.529100 12 1 0 -1.032724 -1.426542 0.090830 13 1 0 -4.025029 -0.310288 -1.330119 14 1 0 -4.102537 2.570658 -1.082702 15 16 0 -4.924441 0.979648 0.533359 16 8 0 -5.184247 0.735553 1.909121 17 8 0 -5.876069 1.096753 -0.529303 18 1 0 -3.236335 3.609919 0.099268 19 1 0 -3.397252 -1.349515 0.008764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463694 0.000000 3 C 2.500223 1.465306 0.000000 4 C 2.870203 2.478607 1.361498 0.000000 5 C 2.473901 2.872284 2.430116 1.443422 0.000000 6 C 1.459955 2.499612 2.808656 2.431679 1.362627 7 C 1.377566 2.512248 3.795802 4.242488 3.691019 8 C 2.511267 1.369353 2.422203 3.682360 4.231068 9 H 3.475186 2.186290 1.090781 2.134875 3.428942 10 H 3.958147 3.474436 2.143500 1.088951 2.181837 11 H 3.468995 3.960666 3.398108 2.182003 1.089031 12 H 2.183206 3.474858 3.899549 3.429956 2.135189 13 H 2.194064 3.017066 4.405614 5.005092 4.564301 14 H 3.005858 2.211847 3.400173 4.623588 5.045339 15 S 2.910067 2.999759 4.323908 5.221699 5.159513 16 O 3.731046 3.892112 4.988839 5.744029 5.618908 17 O 3.747386 3.784754 5.198087 6.200785 6.171627 18 H 3.423676 2.108609 2.604205 3.940411 4.758567 19 H 2.115999 3.424791 4.566306 4.785710 3.962277 6 7 8 9 10 6 C 0.000000 7 C 2.428320 0.000000 8 C 3.784222 3.021994 0.000000 9 H 3.899300 4.680902 2.603654 0.000000 10 H 3.399444 5.329785 4.564471 2.488756 0.000000 11 H 2.143996 4.571678 5.318331 4.306744 2.476667 12 H 1.091031 2.608395 4.670361 4.990087 4.307182 13 H 3.344949 1.085620 3.187039 5.177149 6.084176 14 H 4.414665 3.100389 1.078511 3.559697 5.529967 15 S 4.179560 2.312241 2.524760 4.826356 6.240525 16 O 4.709531 3.211736 3.554511 5.478626 6.697518 17 O 5.131147 2.924055 3.032635 5.604529 7.228453 18 H 4.543692 4.030263 1.088643 2.362004 4.646871 19 H 2.616534 1.090623 4.015649 5.520240 5.844112 11 12 13 14 15 11 H 0.000000 12 H 2.487701 0.000000 13 H 5.457480 3.495570 0.000000 14 H 6.130261 5.174798 2.892590 0.000000 15 S 6.150543 4.596851 2.438325 2.412155 0.000000 16 O 6.511679 5.021551 3.595866 3.672699 1.421198 17 O 7.185333 5.496323 2.459150 2.371511 1.431279 18 H 5.813962 5.497446 4.246553 1.796503 3.155386 19 H 4.668158 2.367205 1.807403 4.129949 2.834168 16 17 18 19 16 O 0.000000 17 O 2.560272 0.000000 18 H 3.915599 3.698554 0.000000 19 H 3.339494 3.523957 4.962869 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 0.712150 -0.646785 -0.482314 2 6 0 0.791210 0.808028 -0.342066 3 6 0 2.064305 1.368621 0.118464 4 6 0 3.155110 0.594297 0.371928 5 6 0 3.063147 -0.842037 0.262585 6 6 0 1.887758 -1.425611 -0.104366 7 6 0 -0.442781 -1.335883 -0.780587 8 6 0 -0.275400 1.661683 -0.435577 9 1 0 2.117217 2.453549 0.218142 10 1 0 4.109436 1.030051 0.663809 11 1 0 3.950856 -1.434611 0.478956 12 1 0 1.805800 -2.511232 -0.175472 13 1 0 -1.065269 -1.174793 -1.655304 14 1 0 -1.068942 1.676080 -1.165830 15 16 0 -2.029693 -0.015266 0.260633 16 8 0 -2.374792 -0.364888 1.594228 17 8 0 -2.915208 0.224213 -0.838035 18 1 0 -0.240244 2.581125 0.146258 19 1 0 -0.546763 -2.344382 -0.378621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1273086 0.6170648 0.5580933 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 332.2170945304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.006143 -0.007913 -0.006342 Ang= -1.36 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) = 0.197680509420E-01 A.U. after 18 cycles NFock= 17 Conv=0.90D-08 -V/T= 1.0006 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 0.001834331 0.006819650 -0.000584460 2 6 0.001635464 -0.005813394 -0.001001913 3 6 0.007149670 -0.005350878 0.004677018 4 6 -0.008024266 0.004632132 -0.001448333 5 6 -0.008151745 -0.004188764 -0.001606676 6 6 0.007894918 0.004585200 0.004821472 7 6 -0.003932477 0.000538195 0.000945033 8 6 -0.002637698 -0.002729864 0.003307884 9 1 0.000042895 -0.000303979 -0.000300397 10 1 -0.000217678 -0.000075364 -0.000037399 11 1 -0.000228189 0.000087696 0.000084341 12 1 -0.000023054 0.000315367 0.000028537 13 1 -0.000699570 0.004802530 0.001145461 14 1 0.000860850 -0.003676877 -0.001603970 15 16 0.006343428 0.000116599 -0.001877779 16 8 0.002260718 -0.000074254 0.000689753 17 8 -0.002123124 0.000018226 0.002199251 18 1 -0.001398615 0.002334966 -0.004642020 19 1 -0.000585860 -0.002037189 -0.004795802 ------------------------------------------------------------------- Cartesian Forces: Max 0.008151745 RMS 0.003427708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009648936 RMS 0.002003140 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06773 0.00184 0.00430 0.00672 0.01068 Eigenvalues --- 0.01130 0.01241 0.01500 0.01737 0.02185 Eigenvalues --- 0.02224 0.02640 0.02693 0.02780 0.02962 Eigenvalues --- 0.03360 0.03441 0.03541 0.04084 0.04389 Eigenvalues --- 0.04804 0.04989 0.05171 0.06153 0.08808 Eigenvalues --- 0.10321 0.10893 0.10927 0.11278 0.11786 Eigenvalues --- 0.14996 0.15280 0.16204 0.23627 0.25717 Eigenvalues --- 0.25780 0.26188 0.26510 0.27089 0.27110 Eigenvalues --- 0.27779 0.28119 0.38657 0.39533 0.46988 Eigenvalues --- 0.50086 0.51323 0.52190 0.53479 0.54301 Eigenvalues --- 0.68537 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62051 -0.56879 -0.21661 -0.20233 0.18180 D12 D9 A28 A22 D53 1 0.16525 0.15074 0.14278 0.10525 0.08957 RFO step: Lambda0=7.015950922D-05 Lambda=-1.30418535D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14189548 RMS(Int)= 0.00857844 Iteration 2 RMS(Cart)= 0.01093589 RMS(Int)= 0.00218142 Iteration 3 RMS(Cart)= 0.00005080 RMS(Int)= 0.00218112 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00218112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76598 -0.00698 0.00000 -0.03768 -0.03955 2.72643 R2 2.75891 0.00010 0.00000 0.03346 0.03299 2.79191 R3 2.60322 0.00157 0.00000 -0.00553 -0.00672 2.59651 R4 2.76903 -0.00053 0.00000 0.03232 0.03195 2.80098 R5 2.58770 0.00047 0.00000 -0.01062 -0.01051 2.57719 R6 2.57286 -0.00958 0.00000 -0.04896 -0.04844 2.52442 R7 2.06128 -0.00030 0.00000 0.00025 0.00025 2.06153 R8 2.72767 -0.00027 0.00000 0.03587 0.03678 2.76445 R9 2.05782 -0.00023 0.00000 0.00137 0.00137 2.05919 R10 2.57499 -0.00965 0.00000 -0.04887 -0.04847 2.52652 R11 2.05797 -0.00022 0.00000 0.00106 0.00106 2.05903 R12 2.06175 -0.00031 0.00000 0.00002 0.00002 2.06177 R13 2.05152 -0.00017 0.00000 0.00368 0.00368 2.05520 R14 4.36950 -0.00464 0.00000 -0.11453 -0.11360 4.25590 R15 2.06098 -0.00032 0.00000 0.00029 0.00029 2.06127 R16 2.03809 0.00060 0.00000 0.00609 0.00609 2.04418 R17 4.77110 -0.00392 0.00000 -0.08766 -0.08735 4.68375 R18 2.05724 -0.00010 0.00000 0.00005 0.00005 2.05728 R19 2.68568 0.00027 0.00000 0.00389 0.00389 2.68956 R20 2.70472 -0.00022 0.00000 0.00492 0.00492 2.70964 A1 2.05096 -0.00027 0.00000 0.00418 0.00532 2.05628 A2 2.16908 -0.00002 0.00000 -0.01746 -0.02398 2.14510 A3 2.05364 0.00024 0.00000 0.01276 0.01794 2.07158 A4 2.04575 -0.00027 0.00000 0.00129 0.00173 2.04749 A5 2.17852 -0.00014 0.00000 -0.01721 -0.02273 2.15580 A6 2.04846 0.00039 0.00000 0.01741 0.02225 2.07071 A7 2.13769 0.00002 0.00000 -0.00564 -0.00666 2.13103 A8 2.03912 -0.00003 0.00000 -0.01161 -0.01112 2.02800 A9 2.10575 0.00002 0.00000 0.01747 0.01798 2.12373 A10 2.09531 0.00039 0.00000 0.00503 0.00528 2.10058 A11 2.12286 -0.00023 0.00000 0.01240 0.01227 2.13514 A12 2.06500 -0.00016 0.00000 -0.01742 -0.01754 2.04746 A13 2.09616 0.00024 0.00000 0.00355 0.00368 2.09984 A14 2.06516 -0.00009 0.00000 -0.01684 -0.01691 2.04825 A15 2.12187 -0.00015 0.00000 0.01329 0.01322 2.13509 A16 2.13630 -0.00008 0.00000 -0.00651 -0.00773 2.12857 A17 2.04143 0.00001 0.00000 -0.01094 -0.01041 2.03103 A18 2.10423 0.00008 0.00000 0.01820 0.01878 2.12301 A19 2.19070 0.00015 0.00000 0.00629 0.00566 2.19636 A20 1.76419 -0.00122 0.00000 -0.07885 -0.08599 1.67820 A21 2.05183 0.00014 0.00000 0.01095 0.01394 2.06577 A22 1.45509 0.00004 0.00000 0.02598 0.02745 1.48254 A23 1.96006 -0.00009 0.00000 -0.01261 -0.01410 1.94596 A24 1.87207 0.00083 0.00000 0.05038 0.05481 1.92688 A25 2.24935 -0.00059 0.00000 -0.00262 -0.00149 2.24785 A26 1.67933 -0.00107 0.00000 -0.07643 -0.08378 1.59555 A27 2.05427 0.00044 0.00000 0.02368 0.02480 2.07907 A28 1.24964 0.00137 0.00000 0.09549 0.09641 1.34605 A29 1.95451 -0.00006 0.00000 -0.02847 -0.03041 1.92410 A30 2.02198 0.00049 0.00000 0.01788 0.02367 2.04565 A31 1.34725 -0.00025 0.00000 0.00091 -0.00751 1.33973 A32 2.03610 0.00111 0.00000 0.03610 0.03982 2.07593 A33 1.74621 -0.00048 0.00000 -0.00555 -0.00555 1.74066 A34 2.20294 0.00054 0.00000 0.01217 0.01354 2.21648 A35 1.67808 -0.00025 0.00000 -0.00209 -0.00081 1.67727 A36 2.22841 -0.00062 0.00000 -0.02977 -0.03109 2.19731 D1 0.03999 -0.00011 0.00000 -0.00112 -0.00138 0.03861 D2 -2.94219 0.00004 0.00000 -0.01410 -0.01321 -2.95540 D3 3.03003 -0.00050 0.00000 -0.00397 -0.00524 3.02479 D4 0.04785 -0.00035 0.00000 -0.01695 -0.01707 0.03078 D5 -0.09335 0.00019 0.00000 0.01746 0.01708 -0.07628 D6 3.10111 -0.00009 0.00000 0.00048 0.00007 3.10118 D7 -3.09362 0.00058 0.00000 0.02276 0.02445 -3.06917 D8 0.10084 0.00029 0.00000 0.00578 0.00744 0.10829 D9 0.99445 -0.00305 0.00000 -0.17820 -0.17832 0.81613 D10 -0.57159 -0.00226 0.00000 -0.15550 -0.15159 -0.72318 D11 -2.60165 -0.00252 0.00000 -0.16887 -0.16654 -2.76819 D12 -2.29891 -0.00348 0.00000 -0.18174 -0.18326 -2.48217 D13 2.41823 -0.00269 0.00000 -0.15905 -0.15653 2.26170 D14 0.38817 -0.00295 0.00000 -0.17241 -0.17148 0.21669 D15 0.03506 -0.00007 0.00000 -0.01635 -0.01557 0.01949 D16 3.13874 -0.00009 0.00000 -0.00926 -0.00870 3.13004 D17 3.02938 -0.00026 0.00000 -0.00749 -0.00845 3.02093 D18 -0.15013 -0.00027 0.00000 -0.00039 -0.00157 -0.15170 D19 -0.79016 0.00132 0.00000 0.09470 0.09473 -0.69543 D20 0.45487 0.00231 0.00000 0.15647 0.15113 0.60600 D21 2.61115 0.00237 0.00000 0.13607 0.13291 2.74406 D22 2.51107 0.00153 0.00000 0.08305 0.08452 2.59559 D23 -2.52709 0.00252 0.00000 0.14481 0.14092 -2.38616 D24 -0.37081 0.00257 0.00000 0.12441 0.12270 -0.24811 D25 -0.06152 0.00011 0.00000 0.01776 0.01720 -0.04432 D26 3.08518 0.00005 0.00000 0.01580 0.01554 3.10072 D27 3.11940 0.00013 0.00000 0.01104 0.01060 3.13001 D28 -0.01709 0.00007 0.00000 0.00908 0.00894 -0.00814 D29 0.00879 -0.00005 0.00000 -0.00127 -0.00139 0.00741 D30 -3.13366 0.00003 0.00000 0.00232 0.00265 -3.13101 D31 -3.13774 0.00001 0.00000 0.00071 0.00028 -3.13746 D32 0.00300 0.00009 0.00000 0.00430 0.00432 0.00731 D33 0.07014 -0.00012 0.00000 -0.01684 -0.01629 0.05385 D34 -3.12619 0.00017 0.00000 -0.00016 0.00070 -3.12549 D35 -3.07057 -0.00020 0.00000 -0.02054 -0.02052 -3.09109 D36 0.01629 0.00009 0.00000 -0.00385 -0.00353 0.01276 D37 0.55663 0.00225 0.00000 0.17048 0.16972 0.72635 D38 -1.61326 0.00168 0.00000 0.15399 0.15463 -1.45863 D39 2.19872 0.00205 0.00000 0.16965 0.16891 2.36763 D40 -1.62459 0.00208 0.00000 0.15959 0.15932 -1.46527 D41 2.48871 0.00152 0.00000 0.14310 0.14423 2.63293 D42 0.01750 0.00188 0.00000 0.15876 0.15851 0.17601 D43 2.71527 0.00217 0.00000 0.16548 0.16404 2.87932 D44 0.54539 0.00160 0.00000 0.14898 0.14895 0.69433 D45 -1.92582 0.00197 0.00000 0.16464 0.16323 -1.76259 D46 -0.53107 -0.00262 0.00000 -0.17976 -0.18039 -0.71146 D47 1.45545 -0.00137 0.00000 -0.13338 -0.13473 1.32072 D48 -2.25802 -0.00216 0.00000 -0.17457 -0.17431 -2.43232 D49 1.72019 -0.00306 0.00000 -0.16890 -0.16999 1.55020 D50 -2.57648 -0.00181 0.00000 -0.12253 -0.12433 -2.70081 D51 -0.00676 -0.00260 0.00000 -0.16371 -0.16391 -0.17066 D52 -2.71130 -0.00267 0.00000 -0.16578 -0.16548 -2.87677 D53 -0.72478 -0.00142 0.00000 -0.11941 -0.11982 -0.84460 D54 1.84494 -0.00221 0.00000 -0.16059 -0.15939 1.68555 Item Value Threshold Converged? Maximum Force 0.009649 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.750200 0.001800 NO RMS Displacement 0.145356 0.001200 NO Predicted change in Energy=-1.157233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222379 0.382526 -0.367625 2 6 0 -2.186876 1.824754 -0.350644 3 6 0 -0.917374 2.468998 0.061995 4 6 0 0.166488 1.758650 0.386305 5 6 0 0.116350 0.296660 0.396734 6 6 0 -1.012789 -0.342115 0.073436 7 6 0 -3.371944 -0.333141 -0.600506 8 6 0 -3.289566 2.607353 -0.528232 9 1 0 -0.907251 3.559856 0.057548 10 1 0 1.112539 2.228387 0.654138 11 1 0 1.025644 -0.233514 0.678354 12 1 0 -1.078705 -1.431062 0.088346 13 1 0 -4.089074 -0.144953 -1.396188 14 1 0 -4.114582 2.470219 -1.214304 15 16 0 -4.721703 0.964066 0.651485 16 8 0 -4.787258 0.737030 2.054985 17 8 0 -5.842840 1.074478 -0.235578 18 1 0 -3.282944 3.626704 -0.146032 19 1 0 -3.415910 -1.368276 -0.259389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442766 0.000000 3 C 2.498196 1.482214 0.000000 4 C 2.858115 2.466939 1.335863 0.000000 5 C 2.461966 2.863302 2.428928 1.462886 0.000000 6 C 1.477413 2.500730 2.812756 2.429362 1.336979 7 C 1.374012 2.474536 3.783623 4.227279 3.682300 8 C 2.472759 1.363790 2.448429 3.674369 4.218427 9 H 3.464933 2.194229 1.090913 2.122578 3.436750 10 H 3.946249 3.472556 2.128162 1.089678 2.188656 11 H 3.467453 3.951656 3.385083 2.189099 1.089591 12 H 2.192031 3.467145 3.903485 3.437084 2.123272 13 H 2.195615 2.931086 4.361046 4.991072 4.592950 14 H 2.942067 2.208752 3.442540 4.625564 5.022011 15 S 2.761050 2.858390 4.133429 4.959446 4.890511 16 O 3.545888 3.705696 4.684840 5.326143 5.195104 17 O 3.688356 3.733929 5.127714 6.080037 6.042910 18 H 3.420321 2.119022 2.641870 3.958736 4.789466 19 H 2.121683 3.422615 4.590277 4.798767 3.959719 6 7 8 9 10 6 C 0.000000 7 C 2.453546 0.000000 8 C 3.774266 2.942535 0.000000 9 H 3.903430 4.654371 2.631697 0.000000 10 H 3.385515 5.314710 4.573854 2.491641 0.000000 11 H 2.129067 4.580850 5.305413 4.302456 2.463553 12 H 1.091042 2.634178 4.645091 4.993957 4.302701 13 H 3.414996 1.087566 2.994620 5.095386 6.073990 14 H 4.380482 2.964302 1.081735 3.618272 5.556289 15 S 3.974455 2.252128 2.478536 4.651982 5.969664 16 O 4.397466 3.193746 3.523379 5.197361 6.244527 17 O 5.042977 2.867035 2.992417 5.533811 7.106363 18 H 4.577477 3.986833 1.088668 2.385337 4.681434 19 H 2.634154 1.090779 3.986711 5.538980 5.854687 11 12 13 14 15 11 H 0.000000 12 H 2.492090 0.000000 13 H 5.520136 3.594473 0.000000 14 H 6.108539 5.112088 2.621614 0.000000 15 S 5.870853 4.396044 2.413112 2.473512 0.000000 16 O 6.052016 4.724581 3.629870 3.760942 1.423255 17 O 7.051395 5.392554 2.430992 2.427524 1.433882 18 H 5.843357 5.522192 4.054397 1.780529 3.129809 19 H 4.679150 2.363766 1.800550 4.016721 2.823935 16 17 18 19 16 O 0.000000 17 O 2.544563 0.000000 18 H 3.931622 3.615929 0.000000 19 H 3.416027 3.443487 4.998035 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 0.652380 -0.603719 -0.600358 2 6 0 0.733866 0.824817 -0.415384 3 6 0 1.993412 1.366994 0.147241 4 6 0 3.029380 0.581705 0.454847 5 6 0 2.930824 -0.868952 0.293858 6 6 0 1.805469 -1.421399 -0.170784 7 6 0 -0.501893 -1.241873 -0.985485 8 6 0 -0.328303 1.666061 -0.570398 9 1 0 2.039516 2.450115 0.268960 10 1 0 3.970319 0.979924 0.833600 11 1 0 3.801453 -1.463543 0.568947 12 1 0 1.703092 -2.501562 -0.285402 13 1 0 -1.157783 -0.936602 -1.797531 14 1 0 -1.109744 1.640325 -1.317952 15 16 0 -1.888998 -0.040880 0.320514 16 8 0 -2.055460 -0.421796 1.681708 17 8 0 -2.944225 0.213684 -0.616349 18 1 0 -0.313832 2.634764 -0.073805 19 1 0 -0.602388 -2.306249 -0.769141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0503128 0.6616796 0.6046179 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 335.1562888417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.014515 -0.012783 -0.001651 Ang= -2.22 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) = 0.117420067547E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0003 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 0.013705864 -0.008966185 0.000727212 2 6 0.014240367 0.006746583 0.001555817 3 6 -0.022331445 0.006115294 -0.004895985 4 6 0.014138605 -0.016771951 0.004404522 5 6 0.014867186 0.015635874 0.004522786 6 6 -0.021731771 -0.004260031 -0.005609230 7 6 -0.003701786 -0.003686782 0.002091624 8 6 -0.006460090 0.003464849 0.003269452 9 1 -0.000338810 -0.000025677 -0.000104794 10 1 0.000175870 -0.000174870 0.000093212 11 1 0.000157742 0.000165540 0.000201358 12 1 -0.000268815 0.000038704 -0.000153428 13 1 0.001085619 0.002543210 -0.001122109 14 1 0.000723941 -0.004617346 -0.000567964 15 16 -0.004699417 0.003592105 -0.002133348 16 8 0.004240151 -0.000188166 0.000904670 17 8 -0.001774036 0.000270396 0.001708475 18 1 -0.000656329 0.000704277 -0.002136272 19 1 -0.001372847 -0.000585823 -0.002755999 ------------------------------------------------------------------- Cartesian Forces: Max 0.022331445 RMS 0.007002992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017790589 RMS 0.003062454 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06714 -0.00164 0.00434 0.00892 0.01085 Eigenvalues --- 0.01127 0.01241 0.01575 0.01732 0.02190 Eigenvalues --- 0.02246 0.02639 0.02686 0.02776 0.02963 Eigenvalues --- 0.03340 0.03412 0.03549 0.04089 0.04368 Eigenvalues --- 0.04781 0.04993 0.05191 0.06143 0.09257 Eigenvalues --- 0.10325 0.10508 0.10906 0.11297 0.11609 Eigenvalues --- 0.14997 0.15280 0.16208 0.24462 0.25716 Eigenvalues --- 0.25776 0.26182 0.26573 0.27059 0.27108 Eigenvalues --- 0.27795 0.28120 0.37991 0.39621 0.46739 Eigenvalues --- 0.50086 0.51323 0.52077 0.53478 0.54311 Eigenvalues --- 0.68584 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.61900 -0.57004 -0.21475 -0.20422 0.18409 D12 D9 A28 A22 D53 1 0.16242 0.15116 0.13978 0.09789 0.08861 RFO step: Lambda0=4.010921158D-05 Lambda=-1.31722543D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.09301532 RMS(Int)= 0.00384560 Iteration 2 RMS(Cart)= 0.00451594 RMS(Int)= 0.00117169 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00117168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72643 0.00548 0.00000 0.03702 0.03691 2.76334 R2 2.79191 -0.00810 0.00000 -0.05629 -0.05622 2.73568 R3 2.59651 0.00563 0.00000 0.01626 0.01747 2.61398 R4 2.80098 -0.00848 0.00000 -0.05725 -0.05747 2.74351 R5 2.57719 0.00613 0.00000 0.02829 0.02718 2.60437 R6 2.52442 0.01779 0.00000 0.06148 0.06139 2.58580 R7 2.06153 -0.00003 0.00000 -0.00198 -0.00198 2.05955 R8 2.76445 -0.00772 0.00000 -0.04702 -0.04687 2.71759 R9 2.05919 0.00010 0.00000 -0.00109 -0.00109 2.05810 R10 2.52652 0.01751 0.00000 0.06070 0.06094 2.58747 R11 2.05903 0.00010 0.00000 -0.00107 -0.00107 2.05796 R12 2.06177 -0.00002 0.00000 -0.00208 -0.00208 2.05969 R13 2.05520 0.00055 0.00000 -0.00064 -0.00064 2.05456 R14 4.25590 0.00293 0.00000 0.14157 0.14020 4.39611 R15 2.06127 -0.00025 0.00000 -0.00896 -0.00896 2.05231 R16 2.04418 0.00039 0.00000 0.00554 0.00554 2.04973 R17 4.68375 -0.00202 0.00000 -0.16933 -0.16807 4.51569 R18 2.05728 -0.00009 0.00000 -0.00214 -0.00214 2.05515 R19 2.68956 0.00073 0.00000 0.00221 0.00221 2.69178 R20 2.70964 0.00035 0.00000 0.00042 0.00042 2.71007 A1 2.05628 0.00132 0.00000 0.00695 0.00625 2.06253 A2 2.14510 -0.00231 0.00000 -0.04479 -0.04508 2.10002 A3 2.07158 0.00086 0.00000 0.03696 0.03793 2.10951 A4 2.04749 0.00175 0.00000 0.00664 0.00776 2.05525 A5 2.15580 -0.00164 0.00000 -0.03105 -0.03340 2.12239 A6 2.07071 -0.00023 0.00000 0.02448 0.02559 2.09630 A7 2.13103 -0.00054 0.00000 -0.00707 -0.00761 2.12342 A8 2.02800 -0.00010 0.00000 0.02155 0.02179 2.04979 A9 2.12373 0.00064 0.00000 -0.01419 -0.01393 2.10980 A10 2.10058 -0.00110 0.00000 0.00095 0.00074 2.10133 A11 2.13514 0.00080 0.00000 -0.01759 -0.01749 2.11765 A12 2.04746 0.00030 0.00000 0.01663 0.01673 2.06419 A13 2.09984 -0.00104 0.00000 0.00057 0.00072 2.10055 A14 2.04825 0.00027 0.00000 0.01662 0.01654 2.06480 A15 2.13509 0.00077 0.00000 -0.01720 -0.01727 2.11782 A16 2.12857 -0.00040 0.00000 -0.00692 -0.00693 2.12164 A17 2.03103 -0.00012 0.00000 0.01985 0.01983 2.05086 A18 2.12301 0.00053 0.00000 -0.01253 -0.01257 2.11044 A19 2.19636 -0.00026 0.00000 -0.00867 -0.00861 2.18775 A20 1.67820 0.00076 0.00000 -0.05280 -0.05347 1.62473 A21 2.06577 -0.00029 0.00000 0.01969 0.01893 2.08470 A22 1.48254 -0.00044 0.00000 0.01099 0.00855 1.49109 A23 1.94596 0.00019 0.00000 0.00399 0.00404 1.95001 A24 1.92688 0.00051 0.00000 0.00717 0.01017 1.93704 A25 2.24785 -0.00068 0.00000 -0.02158 -0.02349 2.22437 A26 1.59555 0.00167 0.00000 0.00978 0.00650 1.60205 A27 2.07907 -0.00068 0.00000 -0.00193 -0.00076 2.07831 A28 1.34605 -0.00158 0.00000 0.04952 0.05293 1.39898 A29 1.92410 0.00128 0.00000 0.01251 0.01247 1.93657 A30 2.04565 -0.00016 0.00000 -0.02897 -0.02866 2.01699 A31 1.33973 0.00087 0.00000 -0.02038 -0.02442 1.31531 A32 2.07593 -0.00078 0.00000 0.00095 0.00108 2.07701 A33 1.74066 0.00048 0.00000 0.03708 0.03786 1.77852 A34 2.21648 -0.00070 0.00000 -0.03359 -0.03197 2.18451 A35 1.67727 -0.00003 0.00000 0.03486 0.03510 1.71237 A36 2.19731 0.00044 0.00000 -0.01146 -0.01232 2.18500 D1 0.03861 0.00011 0.00000 -0.00234 -0.00122 0.03739 D2 -2.95540 0.00100 0.00000 -0.00519 -0.00319 -2.95859 D3 3.02479 -0.00073 0.00000 -0.00547 -0.00413 3.02066 D4 0.03078 0.00017 0.00000 -0.00832 -0.00610 0.02468 D5 -0.07628 -0.00012 0.00000 0.01511 0.01417 -0.06211 D6 3.10118 -0.00033 0.00000 0.00267 0.00217 3.10335 D7 -3.06917 0.00097 0.00000 0.02548 0.02470 -3.04447 D8 0.10829 0.00076 0.00000 0.01303 0.01270 0.12098 D9 0.81613 0.00048 0.00000 -0.07283 -0.07175 0.74438 D10 -0.72318 0.00051 0.00000 -0.04770 -0.04374 -0.76692 D11 -2.76819 -0.00048 0.00000 -0.02922 -0.02769 -2.79588 D12 -2.48217 -0.00032 0.00000 -0.07860 -0.07768 -2.55985 D13 2.26170 -0.00030 0.00000 -0.05347 -0.04966 2.21204 D14 0.21669 -0.00129 0.00000 -0.03499 -0.03361 0.18308 D15 0.01949 0.00012 0.00000 -0.00984 -0.01047 0.00901 D16 3.13004 0.00030 0.00000 0.00001 0.00004 3.13008 D17 3.02093 -0.00086 0.00000 -0.01192 -0.01368 3.00726 D18 -0.15170 -0.00069 0.00000 -0.00207 -0.00316 -0.15486 D19 -0.69543 0.00064 0.00000 0.02741 0.02823 -0.66720 D20 0.60600 0.00010 0.00000 0.10399 0.10488 0.71088 D21 2.74406 0.00078 0.00000 0.07489 0.07443 2.81849 D22 2.59559 0.00139 0.00000 0.02602 0.02778 2.62337 D23 -2.38616 0.00085 0.00000 0.10260 0.10444 -2.28173 D24 -0.24811 0.00153 0.00000 0.07350 0.07399 -0.17412 D25 -0.04432 -0.00011 0.00000 0.01112 0.01089 -0.03343 D26 3.10072 0.00009 0.00000 0.01412 0.01429 3.11501 D27 3.13001 -0.00028 0.00000 0.00010 -0.00062 3.12939 D28 -0.00814 -0.00008 0.00000 0.00310 0.00279 -0.00536 D29 0.00741 0.00009 0.00000 0.00165 0.00209 0.00950 D30 -3.13101 0.00021 0.00000 0.00414 0.00441 -3.12659 D31 -3.13746 -0.00009 0.00000 -0.00128 -0.00127 -3.13873 D32 0.00731 0.00003 0.00000 0.00121 0.00105 0.00836 D33 0.05385 0.00001 0.00000 -0.01480 -0.01462 0.03923 D34 -3.12549 0.00021 0.00000 -0.00104 -0.00155 -3.12704 D35 -3.09109 -0.00012 0.00000 -0.01735 -0.01695 -3.10804 D36 0.01276 0.00008 0.00000 -0.00359 -0.00388 0.00888 D37 0.72635 0.00140 0.00000 0.09809 0.09893 0.82528 D38 -1.45863 0.00184 0.00000 0.14693 0.14769 -1.31094 D39 2.36763 0.00140 0.00000 0.12284 0.12258 2.49021 D40 -1.46527 0.00171 0.00000 0.10438 0.10479 -1.36048 D41 2.63293 0.00215 0.00000 0.15323 0.15355 2.78649 D42 0.17601 0.00171 0.00000 0.12913 0.12844 0.30445 D43 2.87932 0.00165 0.00000 0.09577 0.09670 2.97601 D44 0.69433 0.00208 0.00000 0.14461 0.14546 0.83979 D45 -1.76259 0.00165 0.00000 0.12052 0.12035 -1.64225 D46 -0.71146 -0.00098 0.00000 -0.09934 -0.09918 -0.81064 D47 1.32072 -0.00141 0.00000 -0.11668 -0.11718 1.20353 D48 -2.43232 -0.00154 0.00000 -0.12832 -0.12815 -2.56047 D49 1.55020 -0.00190 0.00000 -0.13220 -0.13147 1.41873 D50 -2.70081 -0.00233 0.00000 -0.14953 -0.14947 -2.85028 D51 -0.17066 -0.00246 0.00000 -0.16118 -0.16044 -0.33110 D52 -2.87677 -0.00118 0.00000 -0.09235 -0.09179 -2.96856 D53 -0.84460 -0.00161 0.00000 -0.10968 -0.10978 -0.95438 D54 1.68555 -0.00174 0.00000 -0.12133 -0.12075 1.56480 Item Value Threshold Converged? Maximum Force 0.017791 0.000450 NO RMS Force 0.003062 0.000300 NO Maximum Displacement 0.461334 0.001800 NO RMS Displacement 0.093691 0.001200 NO Predicted change in Energy=-8.743601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196839 0.347079 -0.407842 2 6 0 -2.181762 1.808824 -0.370677 3 6 0 -0.965386 2.461230 0.079353 4 6 0 0.139912 1.744084 0.448670 5 6 0 0.111118 0.306320 0.438996 6 6 0 -1.019516 -0.360472 0.049330 7 6 0 -3.368419 -0.332293 -0.689360 8 6 0 -3.325005 2.548522 -0.583296 9 1 0 -0.955971 3.550951 0.094571 10 1 0 1.057755 2.239526 0.762103 11 1 0 1.005312 -0.230181 0.752940 12 1 0 -1.056006 -1.449802 0.051334 13 1 0 -4.083578 -0.059739 -1.461580 14 1 0 -4.120537 2.344122 -1.291713 15 16 0 -4.639821 1.026356 0.706841 16 8 0 -4.543131 0.850249 2.117028 17 8 0 -5.864968 1.142904 -0.029430 18 1 0 -3.351992 3.585481 -0.256606 19 1 0 -3.461343 -1.376542 -0.405834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462296 0.000000 3 C 2.494689 1.451803 0.000000 4 C 2.854057 2.462862 1.368348 0.000000 5 C 2.458752 2.858389 2.435537 1.438085 0.000000 6 C 1.447661 2.496611 2.822381 2.435755 1.369228 7 C 1.383257 2.468623 3.764208 4.232593 3.713246 8 C 2.479898 1.378174 2.452453 3.703744 4.228415 9 H 3.472315 2.180373 1.089867 2.142688 3.432919 10 H 3.942399 3.458780 2.146718 1.089100 2.176649 11 H 3.454622 3.946833 3.403096 2.176975 1.089025 12 H 2.177412 3.473337 3.912183 3.433512 2.143928 13 H 2.199011 2.880712 4.295682 4.974002 4.619704 14 H 2.910331 2.212171 3.442168 4.641164 5.005487 15 S 2.769856 2.795596 3.994256 4.840210 4.812652 16 O 3.483280 3.561405 4.421271 5.051064 4.977317 17 O 3.772493 3.758445 5.075010 6.053807 6.052512 18 H 3.441584 2.130484 2.659454 4.010180 4.819740 19 H 2.137719 3.432946 4.603662 4.841231 4.038346 6 7 8 9 10 6 C 0.000000 7 C 2.462479 0.000000 8 C 3.765334 2.883094 0.000000 9 H 3.912200 4.638323 2.660205 0.000000 10 H 3.403393 5.320904 4.595014 2.494098 0.000000 11 H 2.147550 4.606536 5.315859 4.310108 2.470280 12 H 1.089943 2.672959 4.640874 5.001940 4.310953 13 H 3.429543 1.087227 2.854793 5.024004 6.055137 14 H 4.327766 2.844593 1.084669 3.659604 5.571697 15 S 3.932203 2.326321 2.389599 4.507683 5.825565 16 O 4.261113 3.264072 3.414632 4.924616 5.927549 17 O 5.073928 2.973965 2.955325 5.469216 7.053595 18 H 4.593973 3.941637 1.087538 2.421866 4.721783 19 H 2.683671 1.086037 3.931438 5.550448 5.904427 11 12 13 14 15 11 H 0.000000 12 H 2.495748 0.000000 13 H 5.552472 3.658877 0.000000 14 H 6.089497 5.058556 2.410138 0.000000 15 S 5.783471 4.405086 2.488184 2.449567 0.000000 16 O 5.814919 4.660190 3.720981 3.745632 1.424427 17 O 7.049695 5.463952 2.582780 2.465628 1.434107 18 H 5.879163 5.542604 3.908300 1.789716 3.022557 19 H 4.754777 2.449493 1.798818 3.881064 2.898409 16 17 18 19 16 O 0.000000 17 O 2.537751 0.000000 18 H 3.812407 3.511815 0.000000 19 H 3.534642 3.502385 4.965470 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 0.675894 -0.665154 -0.631633 2 6 0 0.695557 0.791346 -0.503063 3 6 0 1.880414 1.403544 0.070573 4 6 0 2.953372 0.654825 0.471267 5 6 0 2.918209 -0.779301 0.370593 6 6 0 1.814554 -1.410362 -0.137830 7 6 0 -0.476288 -1.315032 -1.036027 8 6 0 -0.426182 1.553302 -0.749007 9 1 0 1.894132 2.490137 0.153860 10 1 0 3.849290 1.121526 0.878279 11 1 0 3.785387 -1.342361 0.712560 12 1 0 1.772617 -2.497372 -0.205842 13 1 0 -1.133893 -0.988927 -1.838070 14 1 0 -1.170820 1.400202 -1.522688 15 16 0 -1.836169 -0.032940 0.349155 16 8 0 -1.839965 -0.296218 1.749034 17 8 0 -3.005794 0.139993 -0.462468 18 1 0 -0.470986 2.568444 -0.361428 19 1 0 -0.594133 -2.373814 -0.824910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127711 0.6769013 0.6271276 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 335.9082027579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999439 0.030752 -0.008354 -0.010270 Ang= 3.84 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) = 0.725782977275E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 -0.005483282 0.006471069 -0.003665784 2 6 -0.001318177 -0.005183914 -0.004375934 3 6 0.011561244 -0.005525961 0.005512999 4 6 -0.010113302 0.008527409 -0.003177510 5 6 -0.010715783 -0.008228709 -0.003372568 6 6 0.012474254 0.004509912 0.005471155 7 6 0.000430104 0.003028506 0.006316932 8 6 0.000294039 -0.002471166 0.005959886 9 1 0.000238364 -0.000227952 -0.000058964 10 1 -0.000194749 0.000151963 -0.000215420 11 1 -0.000230768 -0.000155450 -0.000175917 12 1 0.000321474 0.000181304 -0.000156610 13 1 0.001236450 0.002292817 0.001210361 14 1 0.002345979 -0.002390757 -0.001090496 15 16 -0.004535284 0.000103559 -0.006651388 16 8 0.004988609 0.000278834 -0.000122039 17 8 0.000566304 -0.000652696 0.001252905 18 1 -0.001292460 -0.000096979 -0.000951874 19 1 -0.000573015 -0.000611790 -0.001709733 ------------------------------------------------------------------- Cartesian Forces: Max 0.012474254 RMS 0.004438795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012849104 RMS 0.002124097 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06687 -0.00122 0.00433 0.00890 0.01107 Eigenvalues --- 0.01141 0.01245 0.01580 0.01726 0.02189 Eigenvalues --- 0.02279 0.02641 0.02698 0.02783 0.02963 Eigenvalues --- 0.03354 0.03407 0.03545 0.04092 0.04397 Eigenvalues --- 0.04793 0.04996 0.05178 0.06186 0.09657 Eigenvalues --- 0.10254 0.10441 0.10905 0.11337 0.11564 Eigenvalues --- 0.14991 0.15293 0.16187 0.25687 0.25734 Eigenvalues --- 0.25840 0.26176 0.26888 0.27040 0.27218 Eigenvalues --- 0.27921 0.28121 0.37617 0.39829 0.46761 Eigenvalues --- 0.50088 0.51326 0.52014 0.53486 0.54315 Eigenvalues --- 0.69142 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.62850 0.56155 0.21373 0.20444 -0.17991 D12 D9 A28 A22 D53 1 -0.15972 -0.15027 -0.14281 -0.09368 -0.08152 RFO step: Lambda0=8.561373772D-05 Lambda=-7.83605549D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.11550244 RMS(Int)= 0.01191433 Iteration 2 RMS(Cart)= 0.01245940 RMS(Int)= 0.00149645 Iteration 3 RMS(Cart)= 0.00017502 RMS(Int)= 0.00148578 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00148578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76334 -0.00656 0.00000 -0.04175 -0.04303 2.72031 R2 2.73568 0.00268 0.00000 0.03748 0.03734 2.77303 R3 2.61398 -0.00328 0.00000 -0.01331 -0.01278 2.60120 R4 2.74351 0.00201 0.00000 0.02927 0.02896 2.77247 R5 2.60437 -0.00198 0.00000 -0.00623 -0.00757 2.59681 R6 2.58580 -0.01251 0.00000 -0.05711 -0.05696 2.52884 R7 2.05955 -0.00023 0.00000 -0.00021 -0.00021 2.05934 R8 2.71759 0.00253 0.00000 0.03676 0.03723 2.75482 R9 2.05810 -0.00016 0.00000 0.00166 0.00166 2.05976 R10 2.58747 -0.01285 0.00000 -0.05812 -0.05778 2.52968 R11 2.05796 -0.00016 0.00000 0.00179 0.00179 2.05975 R12 2.05969 -0.00019 0.00000 0.00003 0.00003 2.05973 R13 2.05456 -0.00110 0.00000 -0.00267 -0.00267 2.05189 R14 4.39611 -0.00471 0.00000 0.04069 0.04056 4.43667 R15 2.05231 0.00019 0.00000 -0.00466 -0.00466 2.04765 R16 2.04973 -0.00056 0.00000 0.00627 0.00627 2.05600 R17 4.51569 -0.00308 0.00000 -0.09852 -0.09741 4.41828 R18 2.05515 -0.00035 0.00000 -0.00653 -0.00653 2.04862 R19 2.69178 0.00018 0.00000 0.00066 0.00066 2.69243 R20 2.71007 -0.00118 0.00000 -0.00726 -0.00726 2.70281 A1 2.06253 -0.00077 0.00000 -0.00238 -0.00279 2.05975 A2 2.10002 0.00117 0.00000 -0.00814 -0.01017 2.08985 A3 2.10951 -0.00047 0.00000 0.00691 0.00910 2.11861 A4 2.05525 -0.00041 0.00000 0.00840 0.00937 2.06462 A5 2.12239 -0.00095 0.00000 -0.03773 -0.04130 2.08109 A6 2.09630 0.00129 0.00000 0.02730 0.02975 2.12604 A7 2.12342 -0.00013 0.00000 -0.00936 -0.01010 2.11331 A8 2.04979 0.00028 0.00000 -0.00918 -0.00881 2.04098 A9 2.10980 -0.00015 0.00000 0.01852 0.01891 2.12871 A10 2.10133 0.00068 0.00000 0.00484 0.00483 2.10615 A11 2.11765 -0.00059 0.00000 0.01043 0.01044 2.12809 A12 2.06419 -0.00008 0.00000 -0.01526 -0.01525 2.04894 A13 2.10055 0.00070 0.00000 0.00612 0.00631 2.10686 A14 2.06480 -0.00007 0.00000 -0.01604 -0.01613 2.04867 A15 2.11782 -0.00063 0.00000 0.00991 0.00982 2.12763 A16 2.12164 -0.00005 0.00000 -0.00626 -0.00671 2.11493 A17 2.05086 0.00027 0.00000 -0.01043 -0.01023 2.04063 A18 2.11044 -0.00022 0.00000 0.01690 0.01710 2.12754 A19 2.18775 -0.00078 0.00000 -0.03371 -0.03521 2.15254 A20 1.62473 0.00105 0.00000 -0.04393 -0.04429 1.58044 A21 2.08470 0.00012 0.00000 0.03445 0.03461 2.11931 A22 1.49109 -0.00121 0.00000 -0.02598 -0.02811 1.46298 A23 1.95001 0.00054 0.00000 0.01486 0.01517 1.96518 A24 1.93704 0.00023 0.00000 0.02265 0.02386 1.96090 A25 2.22437 -0.00144 0.00000 -0.06052 -0.06189 2.16248 A26 1.60205 0.00100 0.00000 -0.01735 -0.01973 1.58232 A27 2.07831 0.00053 0.00000 0.03846 0.03923 2.11753 A28 1.39898 -0.00022 0.00000 0.06657 0.07005 1.46903 A29 1.93657 0.00067 0.00000 0.01372 0.01439 1.95097 A30 2.01699 -0.00066 0.00000 -0.04418 -0.04330 1.97369 A31 1.31531 -0.00114 0.00000 -0.03342 -0.03783 1.27747 A32 2.07701 -0.00062 0.00000 -0.04076 -0.04912 2.02789 A33 1.77852 0.00042 0.00000 0.06364 0.06495 1.84347 A34 2.18451 -0.00192 0.00000 -0.12821 -0.13051 2.05400 A35 1.71237 0.00148 0.00000 0.11984 0.12054 1.83292 A36 2.18500 0.00110 0.00000 0.01856 0.02166 2.20666 D1 0.03739 -0.00042 0.00000 -0.03199 -0.03137 0.00602 D2 -2.95859 0.00002 0.00000 -0.01861 -0.01811 -2.97669 D3 3.02066 -0.00096 0.00000 -0.05682 -0.05557 2.96509 D4 0.02468 -0.00052 0.00000 -0.04344 -0.04230 -0.01762 D5 -0.06211 0.00019 0.00000 0.02971 0.02911 -0.03300 D6 3.10335 0.00015 0.00000 0.01938 0.01922 3.12257 D7 -3.04447 0.00058 0.00000 0.05611 0.05557 -2.98890 D8 0.12098 0.00054 0.00000 0.04578 0.04568 0.16667 D9 0.74438 -0.00039 0.00000 -0.09202 -0.09114 0.65323 D10 -0.76692 0.00036 0.00000 -0.02869 -0.02788 -0.79479 D11 -2.79588 -0.00064 0.00000 -0.03865 -0.03825 -2.83412 D12 -2.55985 -0.00096 0.00000 -0.11842 -0.11734 -2.67719 D13 2.21204 -0.00021 0.00000 -0.05509 -0.05408 2.15797 D14 0.18308 -0.00121 0.00000 -0.06506 -0.06445 0.11863 D15 0.00901 0.00036 0.00000 0.01600 0.01581 0.02482 D16 3.13008 0.00018 0.00000 0.01563 0.01580 -3.13730 D17 3.00726 -0.00026 0.00000 -0.00280 -0.00403 3.00323 D18 -0.15486 -0.00044 0.00000 -0.00317 -0.00403 -0.15889 D19 -0.66720 -0.00076 0.00000 0.03127 0.03243 -0.63477 D20 0.71088 -0.00010 0.00000 0.10917 0.11022 0.82110 D21 2.81849 -0.00004 0.00000 0.05865 0.05822 2.87671 D22 2.62337 -0.00017 0.00000 0.04667 0.04813 2.67150 D23 -2.28173 0.00049 0.00000 0.12457 0.12592 -2.15581 D24 -0.17412 0.00055 0.00000 0.07405 0.07391 -0.10021 D25 -0.03343 -0.00016 0.00000 0.00380 0.00371 -0.02972 D26 3.11501 -0.00022 0.00000 0.00147 0.00165 3.11666 D27 3.12939 0.00003 0.00000 0.00452 0.00406 3.13345 D28 -0.00536 -0.00004 0.00000 0.00219 0.00200 -0.00336 D29 0.00950 -0.00010 0.00000 -0.00757 -0.00722 0.00228 D30 -3.12659 -0.00005 0.00000 -0.00559 -0.00536 -3.13196 D31 -3.13873 -0.00003 0.00000 -0.00522 -0.00516 3.13930 D32 0.00836 0.00001 0.00000 -0.00323 -0.00330 0.00506 D33 0.03923 0.00008 0.00000 -0.00977 -0.00965 0.02958 D34 -3.12704 0.00013 0.00000 0.00053 0.00035 -3.12669 D35 -3.10804 0.00004 0.00000 -0.01190 -0.01168 -3.11971 D36 0.00888 0.00009 0.00000 -0.00160 -0.00168 0.00720 D37 0.82528 -0.00112 0.00000 0.06927 0.07048 0.89576 D38 -1.31094 0.00166 0.00000 0.23410 0.23275 -1.07819 D39 2.49021 0.00011 0.00000 0.17346 0.17425 2.66446 D40 -1.36048 -0.00027 0.00000 0.10072 0.10108 -1.25940 D41 2.78649 0.00252 0.00000 0.26555 0.26334 3.04983 D42 0.30445 0.00097 0.00000 0.20492 0.20485 0.50930 D43 2.97601 -0.00040 0.00000 0.09319 0.09433 3.07034 D44 0.83979 0.00239 0.00000 0.25802 0.25660 1.09639 D45 -1.64225 0.00084 0.00000 0.19738 0.19811 -1.44414 D46 -0.81064 0.00053 0.00000 -0.09363 -0.09493 -0.90557 D47 1.20353 -0.00106 0.00000 -0.17126 -0.16772 1.03582 D48 -2.56047 0.00056 0.00000 -0.12772 -0.12771 -2.68818 D49 1.41873 -0.00110 0.00000 -0.15825 -0.15969 1.25903 D50 -2.85028 -0.00270 0.00000 -0.23587 -0.23248 -3.08276 D51 -0.33110 -0.00108 0.00000 -0.19233 -0.19248 -0.52358 D52 -2.96856 -0.00044 0.00000 -0.11235 -0.11444 -3.08300 D53 -0.95438 -0.00204 0.00000 -0.18998 -0.18722 -1.14161 D54 1.56480 -0.00041 0.00000 -0.14644 -0.14722 1.41758 Item Value Threshold Converged? Maximum Force 0.012849 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.742313 0.001800 NO RMS Displacement 0.122767 0.001200 NO Predicted change in Energy=-6.682725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200698 0.355849 -0.462652 2 6 0 -2.184772 1.794143 -0.405275 3 6 0 -0.989595 2.455562 0.130024 4 6 0 0.072462 1.745960 0.529143 5 6 0 0.055912 0.289209 0.476710 6 6 0 -1.020594 -0.366551 0.026045 7 6 0 -3.372427 -0.302741 -0.759377 8 6 0 -3.340363 2.489248 -0.669441 9 1 0 -1.002858 3.544602 0.167154 10 1 0 0.976011 2.223962 0.907516 11 1 0 0.946359 -0.235016 0.823604 12 1 0 -1.059053 -1.455278 -0.008713 13 1 0 -4.096825 0.063909 -1.480356 14 1 0 -4.071920 2.188776 -1.416609 15 16 0 -4.549267 1.068276 0.739770 16 8 0 -4.150316 0.994127 2.105538 17 8 0 -5.891671 1.113056 0.248237 18 1 0 -3.441261 3.535933 -0.405793 19 1 0 -3.499302 -1.356406 -0.540699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439527 0.000000 3 C 2.495362 1.467129 0.000000 4 C 2.843119 2.443474 1.338207 0.000000 5 C 2.445226 2.839611 2.430300 1.457788 0.000000 6 C 1.467423 2.491976 2.824198 2.431169 1.338651 7 C 1.376493 2.435741 3.751954 4.210074 3.692130 8 C 2.427548 1.374170 2.483221 3.692757 4.205772 9 H 3.464047 2.188310 1.089754 2.126609 3.437208 10 H 3.931754 3.449451 2.126438 1.089978 2.185279 11 H 3.450731 3.928309 3.386470 2.185102 1.089974 12 H 2.188514 3.461682 3.913916 3.437665 2.126504 13 H 2.171692 2.793825 4.238892 4.924463 4.596312 14 H 2.787675 2.177122 3.458898 4.599777 4.922602 15 S 2.732974 2.725591 3.868800 4.675895 4.678014 16 O 3.286945 3.287487 4.003574 4.569697 4.565342 17 O 3.834319 3.825187 5.083959 6.004195 6.008716 18 H 3.413966 2.147695 2.732209 4.052697 4.852859 19 H 2.150414 3.416474 4.612982 4.850437 4.047557 6 7 8 9 10 6 C 0.000000 7 C 2.480338 0.000000 8 C 3.744411 2.793621 0.000000 9 H 3.913738 4.612523 2.697701 0.000000 10 H 3.387356 5.298271 4.603070 2.491616 0.000000 11 H 2.126572 4.600253 5.294033 4.303009 2.460588 12 H 1.089960 2.691382 4.604370 5.003288 4.303228 13 H 3.452207 1.085815 2.666850 4.939853 6.008446 14 H 4.233384 2.670000 1.087989 3.710217 5.557374 15 S 3.875521 2.347782 2.338052 4.363152 5.647339 16 O 3.996360 3.239555 3.254523 4.490963 5.406198 17 O 5.095683 3.060450 3.040594 5.460721 6.988119 18 H 4.612536 3.855538 1.084084 2.504825 4.791486 19 H 2.728554 1.083572 3.851090 5.545554 5.911412 11 12 13 14 15 11 H 0.000000 12 H 2.490676 0.000000 13 H 5.552593 3.701583 0.000000 14 H 6.006368 4.933424 2.125970 0.000000 15 S 5.648673 4.371515 2.478390 2.476561 0.000000 16 O 5.397244 4.474991 3.704970 3.720061 1.424774 17 O 6.993354 5.478737 2.703742 2.690795 1.430265 18 H 5.914616 5.544796 3.693156 1.798419 2.937571 19 H 4.783591 2.499520 1.804794 3.696408 2.936173 16 17 18 19 16 O 0.000000 17 O 2.548730 0.000000 18 H 3.642845 3.507505 0.000000 19 H 3.598805 3.527618 4.894543 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 0.651231 -0.716378 -0.648941 2 6 0 0.647731 0.723066 -0.633975 3 6 0 1.797418 1.415147 -0.040922 4 6 0 2.838192 0.731210 0.448790 5 6 0 2.840940 -0.726544 0.439269 6 6 0 1.803962 -1.408967 -0.061691 7 6 0 -0.490963 -1.398333 -1.002585 8 6 0 -0.495184 1.395274 -0.994843 9 1 0 1.769924 2.504548 -0.037563 10 1 0 3.709340 1.231632 0.871558 11 1 0 3.711961 -1.228927 0.859955 12 1 0 1.779691 -2.498648 -0.066116 13 1 0 -1.169720 -1.062291 -1.780633 14 1 0 -1.172120 1.063677 -1.779396 15 16 0 -1.779702 0.000884 0.373432 16 8 0 -1.471713 -0.028063 1.764219 17 8 0 -3.086838 0.014040 -0.206980 18 1 0 -0.624724 2.447863 -0.770090 19 1 0 -0.620689 -2.446670 -0.761151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038250 0.7063260 0.6622872 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 338.3153237432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998548 0.051303 -0.015261 -0.006048 Ang= 6.18 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) = 0.535065539060E-02 A.U. after 18 cycles NFock= 17 Conv=0.79D-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 0.007497906 -0.013938098 0.001818689 2 6 0.008607688 0.011438681 -0.000561678 3 6 -0.019446698 0.007471234 -0.007660577 4 6 0.015283573 -0.013565208 0.005616476 5 6 0.015088175 0.012464061 0.006603475 6 6 -0.018931362 -0.006487656 -0.007731421 7 6 -0.002377478 0.000404672 0.004402534 8 6 -0.004073293 0.002951166 0.003308335 9 1 -0.000500660 0.000322274 -0.000096800 10 1 0.000422025 -0.000296728 0.000236440 11 1 0.000462000 0.000262026 0.000156661 12 1 -0.000361639 -0.000242896 -0.000376244 13 1 -0.000647954 -0.001238058 -0.000951900 14 1 0.000325428 0.000715139 -0.000214444 15 16 -0.005929290 -0.000469100 -0.003300459 16 8 0.002680532 0.000287570 -0.000178767 17 8 0.001453899 -0.000016067 0.000135307 18 1 0.000040138 0.000140932 -0.000061448 19 1 0.000407011 -0.000203943 -0.001144178 ------------------------------------------------------------------- Cartesian Forces: Max 0.019446698 RMS 0.006504088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019559977 RMS 0.003065856 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06648 0.00225 0.00474 0.00895 0.01112 Eigenvalues --- 0.01147 0.01245 0.01581 0.01721 0.02184 Eigenvalues --- 0.02293 0.02641 0.02694 0.02779 0.02961 Eigenvalues --- 0.03288 0.03385 0.03557 0.04088 0.04395 Eigenvalues --- 0.04814 0.04993 0.05162 0.06186 0.09692 Eigenvalues --- 0.10066 0.10533 0.10905 0.11359 0.11530 Eigenvalues --- 0.14971 0.15297 0.16101 0.25710 0.25767 Eigenvalues --- 0.26101 0.26169 0.27005 0.27016 0.27511 Eigenvalues --- 0.28121 0.28326 0.37208 0.39890 0.46641 Eigenvalues --- 0.50089 0.51326 0.51919 0.53478 0.54314 Eigenvalues --- 0.69669 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.63448 0.55784 0.21121 0.20466 -0.17594 D12 D9 A28 A22 D13 1 -0.15538 -0.14832 -0.14708 -0.08788 -0.08326 RFO step: Lambda0=1.527124381D-04 Lambda=-4.70567723D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03885185 RMS(Int)= 0.00190362 Iteration 2 RMS(Cart)= 0.00170455 RMS(Int)= 0.00068927 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00068926 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72031 0.01148 0.00000 0.06260 0.06229 2.78261 R2 2.77303 -0.00457 0.00000 -0.04013 -0.04014 2.73289 R3 2.60120 0.00281 0.00000 -0.00102 -0.00082 2.60037 R4 2.77247 -0.00493 0.00000 -0.04126 -0.04127 2.73120 R5 2.59681 0.00454 0.00000 0.00777 0.00730 2.60410 R6 2.52884 0.01956 0.00000 0.05710 0.05711 2.58595 R7 2.05934 0.00032 0.00000 -0.00050 -0.00050 2.05884 R8 2.75482 -0.00402 0.00000 -0.03803 -0.03801 2.71681 R9 2.05976 0.00030 0.00000 -0.00134 -0.00134 2.05842 R10 2.52968 0.01891 0.00000 0.05531 0.05532 2.58501 R11 2.05975 0.00030 0.00000 -0.00118 -0.00118 2.05857 R12 2.05973 0.00027 0.00000 -0.00087 -0.00087 2.05886 R13 2.05189 0.00065 0.00000 0.00503 0.00503 2.05693 R14 4.43667 0.00024 0.00000 -0.02800 -0.02790 4.40876 R15 2.04765 -0.00008 0.00000 0.00001 0.00001 2.04766 R16 2.05600 -0.00027 0.00000 -0.00072 -0.00072 2.05528 R17 4.41828 0.00047 0.00000 0.10537 0.10561 4.52389 R18 2.04862 0.00012 0.00000 -0.00302 -0.00302 2.04561 R19 2.69243 0.00056 0.00000 -0.00030 -0.00030 2.69213 R20 2.70281 -0.00141 0.00000 -0.00850 -0.00850 2.69431 A1 2.05975 0.00113 0.00000 -0.00074 -0.00084 2.05891 A2 2.08985 -0.00118 0.00000 -0.00973 -0.00963 2.08021 A3 2.11861 -0.00005 0.00000 0.00869 0.00867 2.12728 A4 2.06462 0.00064 0.00000 -0.00474 -0.00472 2.05990 A5 2.08109 -0.00033 0.00000 -0.00590 -0.00675 2.07435 A6 2.12604 -0.00046 0.00000 0.00416 0.00409 2.13014 A7 2.11331 0.00014 0.00000 0.00542 0.00538 2.11870 A8 2.04098 -0.00059 0.00000 0.00951 0.00953 2.05051 A9 2.12871 0.00045 0.00000 -0.01493 -0.01491 2.11379 A10 2.10615 -0.00094 0.00000 -0.00175 -0.00176 2.10440 A11 2.12809 0.00096 0.00000 -0.01105 -0.01105 2.11703 A12 2.04894 -0.00002 0.00000 0.01280 0.01279 2.06173 A13 2.10686 -0.00104 0.00000 -0.00223 -0.00221 2.10465 A14 2.04867 0.00004 0.00000 0.01292 0.01292 2.06158 A15 2.12763 0.00099 0.00000 -0.01070 -0.01071 2.11693 A16 2.11493 0.00004 0.00000 0.00408 0.00406 2.11899 A17 2.04063 -0.00051 0.00000 0.01027 0.01028 2.05091 A18 2.12754 0.00046 0.00000 -0.01438 -0.01437 2.11317 A19 2.15254 0.00089 0.00000 -0.00399 -0.00378 2.14875 A20 1.58044 0.00098 0.00000 0.03370 0.03386 1.61430 A21 2.11931 -0.00089 0.00000 0.00583 0.00439 2.12369 A22 1.46298 -0.00084 0.00000 -0.02229 -0.02206 1.44091 A23 1.96518 -0.00040 0.00000 -0.01578 -0.01561 1.94957 A24 1.96090 0.00132 0.00000 0.02681 0.02593 1.98683 A25 2.16248 -0.00006 0.00000 -0.01823 -0.01841 2.14407 A26 1.58232 0.00035 0.00000 0.01084 0.01125 1.59357 A27 2.11753 -0.00009 0.00000 0.01610 0.01626 2.13379 A28 1.46903 -0.00093 0.00000 -0.01231 -0.01206 1.45697 A29 1.95097 -0.00003 0.00000 0.00101 0.00097 1.95193 A30 1.97369 0.00105 0.00000 -0.00255 -0.00333 1.97037 A31 1.27747 0.00317 0.00000 -0.00438 -0.00529 1.27218 A32 2.02789 -0.00237 0.00000 -0.06373 -0.06717 1.96073 A33 1.84347 0.00024 0.00000 0.04637 0.04573 1.88920 A34 2.05400 -0.00232 0.00000 -0.10528 -0.10716 1.94683 A35 1.83292 -0.00001 0.00000 0.08680 0.08615 1.91906 A36 2.20666 0.00180 0.00000 0.03044 0.03289 2.23955 D1 0.00602 -0.00015 0.00000 -0.01714 -0.01707 -0.01105 D2 -2.97669 0.00093 0.00000 0.02720 0.02682 -2.94987 D3 2.96509 -0.00074 0.00000 -0.02692 -0.02660 2.93849 D4 -0.01762 0.00034 0.00000 0.01741 0.01729 -0.00034 D5 -0.03300 -0.00011 0.00000 0.01164 0.01159 -0.02141 D6 3.12257 -0.00009 0.00000 0.01404 0.01404 3.13660 D7 -2.98890 0.00061 0.00000 0.02364 0.02344 -2.96546 D8 0.16667 0.00063 0.00000 0.02604 0.02588 0.19255 D9 0.65323 0.00144 0.00000 -0.02041 -0.02057 0.63266 D10 -0.79479 0.00187 0.00000 -0.01627 -0.01661 -0.81141 D11 -2.83412 -0.00012 0.00000 -0.07395 -0.07423 -2.90835 D12 -2.67719 0.00095 0.00000 -0.03163 -0.03161 -2.70880 D13 2.15797 0.00138 0.00000 -0.02749 -0.02765 2.13031 D14 0.11863 -0.00061 0.00000 -0.08518 -0.08527 0.03336 D15 0.02482 0.00033 0.00000 0.01383 0.01369 0.03851 D16 -3.13730 0.00042 0.00000 0.01361 0.01350 -3.12380 D17 3.00323 -0.00076 0.00000 -0.03270 -0.03275 2.97048 D18 -0.15889 -0.00068 0.00000 -0.03291 -0.03294 -0.19184 D19 -0.63477 -0.00150 0.00000 -0.03073 -0.03052 -0.66529 D20 0.82110 -0.00238 0.00000 -0.03707 -0.03641 0.78469 D21 2.87671 -0.00089 0.00000 -0.02727 -0.02680 2.84990 D22 2.67150 -0.00048 0.00000 0.01610 0.01610 2.68760 D23 -2.15581 -0.00136 0.00000 0.00977 0.01021 -2.14560 D24 -0.10021 0.00013 0.00000 0.01956 0.01982 -0.08039 D25 -0.02972 -0.00021 0.00000 -0.00398 -0.00402 -0.03374 D26 3.11666 -0.00003 0.00000 -0.00081 -0.00086 3.11579 D27 3.13345 -0.00029 0.00000 -0.00406 -0.00412 3.12933 D28 -0.00336 -0.00011 0.00000 -0.00089 -0.00097 -0.00433 D29 0.00228 -0.00004 0.00000 -0.00220 -0.00222 0.00006 D30 -3.13196 0.00008 0.00000 -0.00138 -0.00143 -3.13338 D31 3.13930 -0.00020 0.00000 -0.00529 -0.00534 3.13396 D32 0.00506 -0.00008 0.00000 -0.00447 -0.00454 0.00052 D33 0.02958 0.00018 0.00000 -0.00178 -0.00186 0.02771 D34 -3.12669 0.00015 0.00000 -0.00409 -0.00419 -3.13088 D35 -3.11971 0.00005 0.00000 -0.00253 -0.00258 -3.12230 D36 0.00720 0.00002 0.00000 -0.00484 -0.00491 0.00229 D37 0.89576 -0.00014 0.00000 -0.00446 -0.00395 0.89180 D38 -1.07819 0.00090 0.00000 0.10775 0.10610 -0.97209 D39 2.66446 0.00050 0.00000 0.07561 0.07622 2.74068 D40 -1.25940 -0.00096 0.00000 0.00238 0.00308 -1.25632 D41 3.04983 0.00007 0.00000 0.11459 0.11313 -3.12022 D42 0.50930 -0.00033 0.00000 0.08245 0.08326 0.59255 D43 3.07034 -0.00025 0.00000 0.02706 0.02817 3.09851 D44 1.09639 0.00078 0.00000 0.13926 0.13822 1.23461 D45 -1.44414 0.00038 0.00000 0.10713 0.10834 -1.33580 D46 -0.90557 0.00095 0.00000 0.01342 0.01324 -0.89234 D47 1.03582 -0.00005 0.00000 -0.04826 -0.04630 0.98952 D48 -2.68818 0.00002 0.00000 -0.01326 -0.01393 -2.70211 D49 1.25903 0.00090 0.00000 -0.00551 -0.00602 1.25301 D50 -3.08276 -0.00010 0.00000 -0.06719 -0.06556 3.13487 D51 -0.52358 -0.00003 0.00000 -0.03219 -0.03318 -0.55676 D52 -3.08300 0.00054 0.00000 -0.00969 -0.01011 -3.09311 D53 -1.14161 -0.00046 0.00000 -0.07137 -0.06965 -1.21125 D54 1.41758 -0.00039 0.00000 -0.03638 -0.03727 1.38030 Item Value Threshold Converged? Maximum Force 0.019560 0.000450 NO RMS Force 0.003066 0.000300 NO Maximum Displacement 0.204283 0.001800 NO RMS Displacement 0.038931 0.001200 NO Predicted change in Energy=-2.663615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196481 0.346523 -0.470020 2 6 0 -2.167827 1.818263 -0.432716 3 6 0 -0.994359 2.460960 0.113889 4 6 0 0.081757 1.733260 0.544026 5 6 0 0.057103 0.296431 0.501290 6 6 0 -1.042303 -0.367167 0.029943 7 6 0 -3.380264 -0.294611 -0.754874 8 6 0 -3.331021 2.512604 -0.685380 9 1 0 -0.989550 3.549741 0.152905 10 1 0 0.974834 2.220185 0.933677 11 1 0 0.932507 -0.243020 0.860930 12 1 0 -1.073415 -1.455895 0.003223 13 1 0 -4.108277 0.089684 -1.466983 14 1 0 -4.052992 2.200539 -1.436553 15 16 0 -4.580680 1.043234 0.732453 16 8 0 -4.042214 1.005053 2.050833 17 8 0 -5.950278 1.033068 0.336327 18 1 0 -3.450416 3.555467 -0.420873 19 1 0 -3.506301 -1.357701 -0.587269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472491 0.000000 3 C 2.501377 1.445290 0.000000 4 C 2.853366 2.453952 1.368426 0.000000 5 C 2.454505 2.852833 2.437383 1.437675 0.000000 6 C 1.446182 2.501392 2.829778 2.437126 1.367927 7 C 1.376058 2.457239 3.747060 4.217225 3.707124 8 C 2.454683 1.378031 2.470119 3.710239 4.218886 9 H 3.479270 2.174696 1.089490 2.144825 3.435240 10 H 3.941854 3.450347 2.146566 1.089271 2.174860 11 H 3.451022 3.941380 3.403291 2.174830 1.089348 12 H 2.175764 3.479640 3.919215 3.434764 2.144013 13 H 2.171374 2.796969 4.221207 4.929694 4.611641 14 H 2.796103 2.169716 3.439029 4.608382 4.926839 15 S 2.759666 2.789292 3.905671 4.716986 4.703210 16 O 3.192976 3.215999 3.893691 4.450605 4.439327 17 O 3.900325 3.938895 5.162314 6.076089 6.054624 18 H 3.445590 2.159410 2.741556 4.089953 4.875899 19 H 2.152616 3.449949 4.624245 4.869089 4.076637 6 7 8 9 10 6 C 0.000000 7 C 2.467238 0.000000 8 C 3.747399 2.808507 0.000000 9 H 3.919192 4.617208 2.694599 0.000000 10 H 3.402934 5.304930 4.609474 2.497224 0.000000 11 H 2.146118 4.605809 5.306808 4.310526 2.464642 12 H 1.089501 2.691624 4.617353 5.008575 4.309830 13 H 3.442339 1.088478 2.661873 4.931783 6.011674 14 H 4.219949 2.672643 1.087606 3.705590 5.558544 15 S 3.873353 2.333018 2.393940 4.417540 5.682380 16 O 3.868650 3.162167 3.203961 4.404125 5.281605 17 O 5.112998 3.091671 3.177014 5.565618 7.051472 18 H 4.624857 3.865175 1.082489 2.526879 4.816703 19 H 2.726426 1.083577 3.875514 5.564609 5.932547 11 12 13 14 15 11 H 0.000000 12 H 2.496088 0.000000 13 H 5.562317 3.709543 0.000000 14 H 6.008711 4.931565 2.111797 0.000000 15 S 5.662701 4.367875 2.443346 2.514438 0.000000 16 O 5.265112 4.366090 3.635559 3.686619 1.424615 17 O 7.019711 5.485407 2.744972 2.847066 1.425769 18 H 5.939826 5.562710 3.679507 1.797369 2.986465 19 H 4.800293 2.505446 1.797553 3.698814 2.942863 16 17 18 19 16 O 0.000000 17 O 2.565350 0.000000 18 H 3.600578 3.631137 0.000000 19 H 3.581814 3.541445 4.916302 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 0.646387 -0.712730 -0.673037 2 6 0 0.674760 0.759262 -0.647288 3 6 0 1.812023 1.405877 -0.032970 4 6 0 2.857538 0.681176 0.471311 5 6 0 2.833553 -0.755960 0.440081 6 6 0 1.765385 -1.422854 -0.094234 7 6 0 -0.517816 -1.355387 -1.026814 8 6 0 -0.468993 1.452300 -0.979702 9 1 0 1.815932 2.494963 -0.003569 10 1 0 3.724734 1.170843 0.912569 11 1 0 3.683521 -1.292884 0.859541 12 1 0 1.734444 -2.511753 -0.113039 13 1 0 -1.198500 -0.976954 -1.787237 14 1 0 -1.142179 1.134040 -1.772430 15 16 0 -1.808447 -0.002986 0.368985 16 8 0 -1.354982 -0.029627 1.719239 17 8 0 -3.150090 -0.015551 -0.113358 18 1 0 -0.603445 2.497634 -0.732761 19 1 0 -0.655812 -2.416795 -0.857965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096078 0.7037193 0.6575470 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 337.9146266950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.009725 -0.003962 0.003866 Ang= -1.28 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) = 0.493444047760E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0001 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 -0.002148527 0.010049838 -0.000208927 2 6 -0.008168998 -0.008761763 0.000930482 3 6 0.013654365 -0.003999093 0.004600650 4 6 -0.009448869 0.010135733 -0.003583464 5 6 -0.009301379 -0.009231462 -0.004055818 6 6 0.012934449 0.003321463 0.004522145 7 6 -0.001599259 0.000828674 -0.002259745 8 6 0.000235949 -0.003075826 -0.001118182 9 1 0.000293084 -0.000005438 0.000140168 10 1 -0.000272782 0.000262315 -0.000043094 11 1 -0.000245028 -0.000234901 -0.000119434 12 1 0.000244939 -0.000002873 0.000122747 13 1 0.000488672 -0.001645652 -0.001143210 14 1 -0.000435785 0.000559452 0.001346439 15 16 0.002819737 0.001594692 -0.000977139 16 8 -0.000718743 -0.000096974 0.000342426 17 8 0.000617543 0.000234144 -0.000378953 18 1 0.001082343 -0.000342583 0.000502906 19 1 -0.000031710 0.000410253 0.001380006 ------------------------------------------------------------------- Cartesian Forces: Max 0.013654365 RMS 0.004408681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012207093 RMS 0.001989397 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06638 -0.00037 0.00473 0.00931 0.01113 Eigenvalues --- 0.01169 0.01250 0.01591 0.01717 0.02172 Eigenvalues --- 0.02269 0.02642 0.02728 0.02816 0.02963 Eigenvalues --- 0.03321 0.03442 0.03546 0.04087 0.04526 Eigenvalues --- 0.04827 0.05032 0.05175 0.06192 0.09783 Eigenvalues --- 0.10280 0.10543 0.10905 0.11409 0.11523 Eigenvalues --- 0.14937 0.15309 0.15989 0.25716 0.25774 Eigenvalues --- 0.26164 0.26281 0.27007 0.27035 0.27669 Eigenvalues --- 0.28121 0.30451 0.37329 0.40013 0.47038 Eigenvalues --- 0.50089 0.51328 0.51899 0.53464 0.54308 Eigenvalues --- 0.70554 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63001 -0.56181 -0.21285 -0.20736 0.17541 D12 A28 D9 A22 D13 1 0.15322 0.14804 0.14641 0.08425 0.08366 RFO step: Lambda0=6.119451172D-06 Lambda=-1.74212693D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.09676749 RMS(Int)= 0.01615464 Iteration 2 RMS(Cart)= 0.01687158 RMS(Int)= 0.00171508 Iteration 3 RMS(Cart)= 0.00037853 RMS(Int)= 0.00167462 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00167462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78261 -0.00717 0.00000 -0.00637 -0.00797 2.77464 R2 2.73289 0.00415 0.00000 0.00600 0.00586 2.73875 R3 2.60037 0.00107 0.00000 0.00350 0.00281 2.60318 R4 2.73120 0.00474 0.00000 0.00668 0.00662 2.73782 R5 2.60410 -0.00260 0.00000 -0.00464 -0.00536 2.59875 R6 2.58595 -0.01221 0.00000 -0.00411 -0.00396 2.58199 R7 2.05884 0.00000 0.00000 0.00010 0.00010 2.05894 R8 2.71681 0.00416 0.00000 0.00105 0.00127 2.71808 R9 2.05842 -0.00012 0.00000 0.00007 0.00007 2.05850 R10 2.58501 -0.01158 0.00000 -0.00263 -0.00256 2.58245 R11 2.05857 -0.00012 0.00000 -0.00002 -0.00002 2.05855 R12 2.05886 -0.00001 0.00000 0.00043 0.00043 2.05928 R13 2.05693 -0.00016 0.00000 -0.00387 -0.00387 2.05305 R14 4.40876 -0.00036 0.00000 -0.00517 -0.00458 4.40419 R15 2.04766 -0.00019 0.00000 0.00424 0.00424 2.05190 R16 2.05528 -0.00080 0.00000 0.00110 0.00110 2.05638 R17 4.52389 -0.00326 0.00000 -0.00905 -0.00797 4.51592 R18 2.04561 -0.00033 0.00000 0.00259 0.00259 2.04819 R19 2.69213 0.00005 0.00000 -0.00078 -0.00078 2.69135 R20 2.69431 -0.00049 0.00000 0.00951 0.00951 2.70383 A1 2.05891 -0.00046 0.00000 -0.00450 -0.00397 2.05494 A2 2.08021 -0.00001 0.00000 0.02683 0.02458 2.10479 A3 2.12728 0.00054 0.00000 -0.02471 -0.02304 2.10424 A4 2.05990 -0.00061 0.00000 0.00082 0.00100 2.06091 A5 2.07435 0.00148 0.00000 0.02277 0.02002 2.09437 A6 2.13014 -0.00075 0.00000 -0.01291 -0.01184 2.11830 A7 2.11870 0.00006 0.00000 0.00213 0.00183 2.12053 A8 2.05051 0.00031 0.00000 -0.00324 -0.00311 2.04740 A9 2.11379 -0.00037 0.00000 0.00096 0.00110 2.11489 A10 2.10440 0.00053 0.00000 -0.00197 -0.00200 2.10240 A11 2.11703 -0.00063 0.00000 0.00337 0.00338 2.12042 A12 2.06173 0.00010 0.00000 -0.00138 -0.00137 2.06036 A13 2.10465 0.00053 0.00000 -0.00119 -0.00130 2.10334 A14 2.06158 0.00008 0.00000 -0.00171 -0.00166 2.05993 A15 2.11693 -0.00061 0.00000 0.00288 0.00293 2.11985 A16 2.11899 -0.00004 0.00000 0.00411 0.00362 2.12261 A17 2.05091 0.00030 0.00000 -0.00365 -0.00341 2.04750 A18 2.11317 -0.00027 0.00000 -0.00044 -0.00020 2.11297 A19 2.14875 0.00006 0.00000 0.02071 0.02065 2.16940 A20 1.61430 -0.00138 0.00000 0.02462 0.02391 1.63821 A21 2.12369 0.00045 0.00000 -0.03480 -0.03466 2.08903 A22 1.44091 0.00178 0.00000 -0.01170 -0.01141 1.42950 A23 1.94957 -0.00047 0.00000 0.02301 0.02276 1.97233 A24 1.98683 -0.00033 0.00000 -0.03052 -0.03069 1.95614 A25 2.14407 0.00062 0.00000 0.02220 0.02161 2.16569 A26 1.59357 -0.00047 0.00000 0.00775 0.00861 1.60218 A27 2.13379 -0.00048 0.00000 -0.01437 -0.01458 2.11921 A28 1.45697 0.00016 0.00000 -0.04846 -0.04796 1.40901 A29 1.95193 0.00005 0.00000 -0.00515 -0.00446 1.94747 A30 1.97037 0.00002 0.00000 0.03686 0.03630 2.00666 A31 1.27218 -0.00066 0.00000 0.03187 0.02829 1.30047 A32 1.96073 0.00029 0.00000 0.08296 0.07252 2.03324 A33 1.88920 0.00011 0.00000 -0.07172 -0.07173 1.81747 A34 1.94683 0.00037 0.00000 0.18144 0.17719 2.12403 A35 1.91906 -0.00008 0.00000 -0.16125 -0.16138 1.75769 A36 2.23955 -0.00022 0.00000 -0.03435 -0.02845 2.21110 D1 -0.01105 0.00036 0.00000 0.01047 0.01053 -0.00052 D2 -2.94987 -0.00018 0.00000 -0.04486 -0.04577 -2.99565 D3 2.93849 0.00082 0.00000 -0.00585 -0.00561 2.93288 D4 -0.00034 0.00028 0.00000 -0.06118 -0.06191 -0.06225 D5 -0.02141 0.00000 0.00000 -0.02263 -0.02275 -0.04416 D6 3.13660 0.00004 0.00000 -0.02366 -0.02366 3.11294 D7 -2.96546 -0.00041 0.00000 -0.01191 -0.01216 -2.97762 D8 0.19255 -0.00036 0.00000 -0.01294 -0.01307 0.17948 D9 0.63266 0.00065 0.00000 0.08918 0.08895 0.72161 D10 -0.81141 -0.00058 0.00000 0.08792 0.08735 -0.72406 D11 -2.90835 0.00067 0.00000 0.12191 0.12174 -2.78662 D12 -2.70880 0.00101 0.00000 0.07481 0.07473 -2.63407 D13 2.13031 -0.00022 0.00000 0.07355 0.07313 2.20344 D14 0.03336 0.00103 0.00000 0.10754 0.10752 0.14088 D15 0.03851 -0.00049 0.00000 0.00388 0.00388 0.04239 D16 -3.12380 -0.00033 0.00000 -0.00418 -0.00405 -3.12785 D17 2.97048 0.00034 0.00000 0.06552 0.06493 3.03540 D18 -0.19184 0.00050 0.00000 0.05746 0.05700 -0.13483 D19 -0.66529 0.00104 0.00000 0.04546 0.04571 -0.61958 D20 0.78469 0.00090 0.00000 -0.00850 -0.00770 0.77699 D21 2.84990 0.00041 0.00000 0.03752 0.03792 2.88783 D22 2.68760 0.00045 0.00000 -0.01409 -0.01420 2.67340 D23 -2.14560 0.00030 0.00000 -0.06805 -0.06761 -2.21322 D24 -0.08039 -0.00019 0.00000 -0.02203 -0.02199 -0.10238 D25 -0.03374 0.00028 0.00000 -0.00695 -0.00704 -0.04077 D26 3.11579 0.00020 0.00000 -0.01125 -0.01123 3.10456 D27 3.12933 0.00011 0.00000 0.00145 0.00124 3.13057 D28 -0.00433 0.00003 0.00000 -0.00285 -0.00295 -0.00728 D29 0.00006 0.00007 0.00000 -0.00507 -0.00498 -0.00492 D30 -3.13338 -0.00009 0.00000 -0.00166 -0.00159 -3.13498 D31 3.13396 0.00014 0.00000 -0.00088 -0.00090 3.13305 D32 0.00052 -0.00001 0.00000 0.00253 0.00248 0.00300 D33 0.02771 -0.00018 0.00000 0.02022 0.02027 0.04798 D34 -3.13088 -0.00022 0.00000 0.02126 0.02119 -3.10970 D35 -3.12230 -0.00002 0.00000 0.01668 0.01674 -3.10556 D36 0.00229 -0.00006 0.00000 0.01772 0.01766 0.01996 D37 0.89180 -0.00005 0.00000 -0.07169 -0.07068 0.82113 D38 -0.97209 -0.00018 0.00000 -0.26544 -0.26811 -1.24020 D39 2.74068 -0.00033 0.00000 -0.22101 -0.21935 2.52133 D40 -1.25632 -0.00022 0.00000 -0.08984 -0.08877 -1.34509 D41 -3.12022 -0.00036 0.00000 -0.28359 -0.28620 2.87677 D42 0.59255 -0.00050 0.00000 -0.23915 -0.23744 0.35511 D43 3.09851 -0.00046 0.00000 -0.10926 -0.10839 2.99012 D44 1.23461 -0.00059 0.00000 -0.30302 -0.30582 0.92879 D45 -1.33580 -0.00074 0.00000 -0.25858 -0.25706 -1.59286 D46 -0.89234 -0.00021 0.00000 0.04906 0.04757 -0.84476 D47 0.98952 -0.00018 0.00000 0.11416 0.11874 1.10826 D48 -2.70211 -0.00015 0.00000 0.08077 0.07961 -2.62250 D49 1.25301 0.00046 0.00000 0.07276 0.07102 1.32403 D50 3.13487 0.00049 0.00000 0.13786 0.14219 -3.00613 D51 -0.55676 0.00051 0.00000 0.10446 0.10306 -0.45371 D52 -3.09311 0.00058 0.00000 0.04883 0.04648 -3.04663 D53 -1.21125 0.00061 0.00000 0.11393 0.11765 -1.09360 D54 1.38030 0.00064 0.00000 0.08053 0.07852 1.45882 Item Value Threshold Converged? Maximum Force 0.012207 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.679069 0.001800 NO RMS Displacement 0.107421 0.001200 NO Predicted change in Energy=-1.226409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194694 0.349522 -0.444454 2 6 0 -2.174240 1.816283 -0.381009 3 6 0 -0.980687 2.460278 0.128605 4 6 0 0.119217 1.737431 0.495433 5 6 0 0.102200 0.300630 0.430970 6 6 0 -1.015639 -0.361734 0.007608 7 6 0 -3.371515 -0.325610 -0.683034 8 6 0 -3.321503 2.531456 -0.632961 9 1 0 -0.984111 3.548484 0.182484 10 1 0 1.028582 2.223704 0.846418 11 1 0 0.998690 -0.236186 0.738850 12 1 0 -1.048578 -1.450690 -0.016748 13 1 0 -4.119381 -0.015166 -1.407360 14 1 0 -4.071272 2.242787 -1.366903 15 16 0 -4.629078 1.052491 0.713766 16 8 0 -4.401561 0.916369 2.113070 17 8 0 -5.897829 1.148798 0.059401 18 1 0 -3.402398 3.580246 -0.371728 19 1 0 -3.456379 -1.372473 -0.407578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468274 0.000000 3 C 2.501499 1.448794 0.000000 4 C 2.857248 2.456484 1.366331 0.000000 5 C 2.458552 2.852839 2.434779 1.438347 0.000000 6 C 1.449281 2.497426 2.824821 2.435645 1.366574 7 C 1.377545 2.472325 3.759785 4.222574 3.701334 8 C 2.462939 1.375197 2.462614 3.707062 4.222591 9 H 3.477344 2.175880 1.089545 2.143638 3.433711 10 H 3.945683 3.454075 2.146715 1.089310 2.174625 11 H 3.455570 3.941344 3.400184 2.174371 1.089337 12 H 2.176529 3.474609 3.914257 3.433685 2.142863 13 H 2.182798 2.862023 4.282337 4.965675 4.615293 14 H 2.820800 2.180052 3.440286 4.613446 4.941882 15 S 2.786012 2.794305 3.954116 4.802408 4.798985 16 O 3.425275 3.462837 4.245484 4.871174 4.846902 17 O 3.821769 3.808492 5.089504 6.061473 6.071062 18 H 3.449843 2.149425 2.714654 4.068134 4.866458 19 H 2.135059 3.436968 4.594183 4.824087 4.020686 6 7 8 9 10 6 C 0.000000 7 C 2.455289 0.000000 8 C 3.754716 2.857942 0.000000 9 H 3.914254 4.632215 2.676322 0.000000 10 H 3.401019 5.310280 4.605053 2.499357 0.000000 11 H 2.146624 4.596568 5.310911 4.308685 2.462422 12 H 1.089726 2.665666 4.626380 5.003558 4.308227 13 H 3.428623 1.086428 2.778775 5.005710 6.049263 14 H 4.243785 2.748454 1.088189 3.692697 5.559467 15 S 3.944063 2.330595 2.389720 4.449497 5.779140 16 O 4.187003 3.228266 3.363884 4.725903 5.727128 17 O 5.110789 3.017839 3.004756 5.469759 7.053367 18 H 4.623821 3.918363 1.083857 2.481184 4.791417 19 H 2.674170 1.085818 3.912755 5.538601 5.883865 11 12 13 14 15 11 H 0.000000 12 H 2.497449 0.000000 13 H 5.554252 3.663926 0.000000 14 H 6.023622 4.959977 2.258828 0.000000 15 S 5.773481 4.429395 2.428756 2.461125 0.000000 16 O 5.690305 4.624023 3.652507 3.738809 1.424200 17 O 7.066951 5.502578 2.582456 2.562707 1.430803 18 H 5.930271 5.565680 3.809670 1.796263 3.012073 19 H 4.738468 2.440567 1.811468 3.790581 2.917719 16 17 18 19 16 O 0.000000 17 O 2.551547 0.000000 18 H 3.777405 3.510696 0.000000 19 H 3.533530 3.540558 4.953143 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 0.678154 -0.691438 -0.645615 2 6 0 0.686297 0.773999 -0.554737 3 6 0 1.838808 1.413601 0.046621 4 6 0 2.915025 0.688805 0.474742 5 6 0 2.910218 -0.746645 0.383618 6 6 0 1.827460 -1.405865 -0.126860 7 6 0 -0.475983 -1.367031 -0.976029 8 6 0 -0.444962 1.488836 -0.871640 9 1 0 1.825830 2.500624 0.119567 10 1 0 3.795687 1.172410 0.895642 11 1 0 3.786511 -1.285221 0.742368 12 1 0 1.802150 -2.494326 -0.172853 13 1 0 -1.174371 -1.046593 -1.744079 14 1 0 -1.141351 1.210432 -1.660113 15 16 0 -1.833328 -0.019829 0.356013 16 8 0 -1.701053 -0.180426 1.764933 17 8 0 -3.054994 0.083061 -0.381649 18 1 0 -0.549160 2.532354 -0.597853 19 1 0 -0.573772 -2.419076 -0.725752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114026 0.6826255 0.6352252 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 336.4533416085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.018385 0.013965 -0.001366 Ang= -2.65 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) = 0.567522424683E-02 A.U. after 18 cycles NFock= 17 Conv=0.89D-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 -0.001420495 0.008524145 0.003748430 2 6 -0.004073918 -0.008035694 -0.004583793 3 6 0.011474715 -0.003949009 0.003847746 4 6 -0.008410814 0.008871995 -0.002950760 5 6 -0.008782388 -0.008421639 -0.002943322 6 6 0.011709474 0.003500055 0.004522250 7 6 -0.001400817 0.002756714 0.001805911 8 6 -0.000473019 -0.002902357 0.000663630 9 1 0.000374374 0.000032892 0.000207650 10 1 -0.000383794 0.000401525 0.000067582 11 1 -0.000332777 -0.000398652 -0.000107420 12 1 0.000652188 -0.000040584 -0.000375423 13 1 0.000787642 -0.000944238 -0.001289596 14 1 0.000831359 0.000415523 0.000144612 15 16 -0.002451248 0.001036258 -0.001377085 16 8 0.002956916 0.000487530 -0.000860189 17 8 0.000369822 -0.000545172 0.000786454 18 1 -0.000254086 -0.000526510 0.000849879 19 1 -0.001173134 -0.000262784 -0.002156557 ------------------------------------------------------------------- Cartesian Forces: Max 0.011709474 RMS 0.003955675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010856779 RMS 0.001855717 Search for a saddle point. Step number 14 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06527 0.00486 0.00567 0.00937 0.01101 Eigenvalues --- 0.01161 0.01254 0.01590 0.01802 0.02143 Eigenvalues --- 0.02253 0.02641 0.02716 0.02797 0.02962 Eigenvalues --- 0.03357 0.03522 0.03689 0.04095 0.04496 Eigenvalues --- 0.04790 0.05042 0.05204 0.06150 0.09989 Eigenvalues --- 0.10330 0.10472 0.10905 0.11422 0.11546 Eigenvalues --- 0.14970 0.15325 0.16083 0.25718 0.25776 Eigenvalues --- 0.26171 0.26310 0.27026 0.27040 0.27685 Eigenvalues --- 0.28121 0.31484 0.37610 0.40056 0.47415 Eigenvalues --- 0.50091 0.51336 0.51979 0.53475 0.54310 Eigenvalues --- 0.71073 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62867 -0.56872 -0.20635 -0.19334 0.17971 D9 D12 A28 D51 D10 1 0.15003 0.14899 0.14558 -0.08617 0.08388 RFO step: Lambda0=1.200824037D-05 Lambda=-2.70879891D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05416764 RMS(Int)= 0.00247202 Iteration 2 RMS(Cart)= 0.00246034 RMS(Int)= 0.00053844 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00053843 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77464 -0.00726 0.00000 -0.02210 -0.02259 2.75204 R2 2.73875 0.00384 0.00000 0.01741 0.01737 2.75611 R3 2.60318 0.00172 0.00000 0.00015 -0.00012 2.60306 R4 2.73782 0.00365 0.00000 0.02008 0.02007 2.75789 R5 2.59875 -0.00133 0.00000 0.00107 0.00091 2.59966 R6 2.58199 -0.01085 0.00000 -0.02506 -0.02501 2.55698 R7 2.05894 0.00004 0.00000 0.00074 0.00074 2.05968 R8 2.71808 0.00367 0.00000 0.01893 0.01899 2.73707 R9 2.05850 -0.00012 0.00000 0.00037 0.00037 2.05887 R10 2.58245 -0.01086 0.00000 -0.02532 -0.02531 2.55714 R11 2.05855 -0.00011 0.00000 0.00041 0.00041 2.05895 R12 2.05928 0.00003 0.00000 0.00043 0.00043 2.05972 R13 2.05305 0.00005 0.00000 0.00034 0.00034 2.05340 R14 4.40419 -0.00100 0.00000 0.02463 0.02477 4.42896 R15 2.05190 -0.00020 0.00000 -0.00197 -0.00197 2.04993 R16 2.05638 -0.00078 0.00000 -0.00443 -0.00443 2.05195 R17 4.51592 -0.00242 0.00000 -0.00587 -0.00550 4.51042 R18 2.04819 -0.00029 0.00000 -0.00002 -0.00002 2.04817 R19 2.69135 -0.00042 0.00000 -0.00017 -0.00017 2.69118 R20 2.70383 -0.00072 0.00000 -0.00599 -0.00599 2.69783 A1 2.05494 -0.00033 0.00000 0.00432 0.00453 2.05946 A2 2.10479 -0.00030 0.00000 -0.00978 -0.01067 2.09412 A3 2.10424 0.00075 0.00000 0.00885 0.00938 2.11362 A4 2.06091 -0.00054 0.00000 -0.00311 -0.00313 2.05777 A5 2.09437 0.00114 0.00000 0.00651 0.00549 2.09986 A6 2.11830 -0.00066 0.00000 -0.00886 -0.00859 2.10971 A7 2.12053 0.00017 0.00000 -0.00017 -0.00026 2.12027 A8 2.04740 0.00035 0.00000 -0.00351 -0.00347 2.04393 A9 2.11489 -0.00052 0.00000 0.00387 0.00390 2.11879 A10 2.10240 0.00038 0.00000 0.00157 0.00157 2.10397 A11 2.12042 -0.00072 0.00000 0.00239 0.00238 2.12280 A12 2.06036 0.00034 0.00000 -0.00397 -0.00397 2.05639 A13 2.10334 0.00028 0.00000 0.00069 0.00064 2.10399 A14 2.05993 0.00040 0.00000 -0.00345 -0.00343 2.05650 A15 2.11985 -0.00068 0.00000 0.00282 0.00283 2.12269 A16 2.12261 0.00005 0.00000 -0.00251 -0.00266 2.11995 A17 2.04750 0.00046 0.00000 -0.00316 -0.00308 2.04442 A18 2.11297 -0.00052 0.00000 0.00559 0.00566 2.11863 A19 2.16940 0.00037 0.00000 0.00170 0.00176 2.17116 A20 1.63821 -0.00075 0.00000 -0.01987 -0.02009 1.61812 A21 2.08903 0.00025 0.00000 0.01776 0.01786 2.10690 A22 1.42950 0.00168 0.00000 0.03791 0.03808 1.46758 A23 1.97233 -0.00099 0.00000 -0.02760 -0.02791 1.94442 A24 1.95614 0.00030 0.00000 0.00600 0.00611 1.96226 A25 2.16569 0.00042 0.00000 0.00195 0.00184 2.16753 A26 1.60218 0.00000 0.00000 -0.00178 -0.00157 1.60061 A27 2.11921 -0.00030 0.00000 -0.00459 -0.00469 2.11452 A28 1.40901 0.00058 0.00000 0.01176 0.01180 1.42081 A29 1.94747 -0.00001 0.00000 0.00637 0.00648 1.95395 A30 2.00666 -0.00074 0.00000 -0.01930 -0.01963 1.98704 A31 1.30047 -0.00089 0.00000 -0.01221 -0.01318 1.28729 A32 2.03324 -0.00075 0.00000 -0.04188 -0.04503 1.98821 A33 1.81747 0.00061 0.00000 0.04225 0.04210 1.85956 A34 2.12403 -0.00104 0.00000 -0.09028 -0.09172 2.03231 A35 1.75769 0.00076 0.00000 0.08183 0.08175 1.83943 A36 2.21110 0.00072 0.00000 0.01672 0.01852 2.22961 D1 -0.00052 -0.00024 0.00000 0.00013 0.00014 -0.00038 D2 -2.99565 0.00028 0.00000 0.04229 0.04233 -2.95332 D3 2.93288 0.00049 0.00000 0.01934 0.01934 2.95222 D4 -0.06225 0.00100 0.00000 0.06149 0.06153 -0.00072 D5 -0.04416 0.00040 0.00000 0.01167 0.01171 -0.03245 D6 3.11294 0.00051 0.00000 0.01698 0.01700 3.12994 D7 -2.97762 -0.00020 0.00000 -0.00520 -0.00521 -2.98283 D8 0.17948 -0.00009 0.00000 0.00010 0.00008 0.17955 D9 0.72161 0.00036 0.00000 -0.02357 -0.02369 0.69793 D10 -0.72406 -0.00115 0.00000 -0.05594 -0.05610 -0.78015 D11 -2.78662 -0.00110 0.00000 -0.05643 -0.05639 -2.84300 D12 -2.63407 0.00098 0.00000 -0.00444 -0.00456 -2.63863 D13 2.20344 -0.00054 0.00000 -0.03682 -0.03697 2.16648 D14 0.14088 -0.00049 0.00000 -0.03730 -0.03726 0.10363 D15 0.04239 -0.00002 0.00000 -0.00864 -0.00868 0.03371 D16 -3.12785 0.00016 0.00000 -0.00115 -0.00121 -3.12906 D17 3.03540 -0.00038 0.00000 -0.05004 -0.04987 2.98553 D18 -0.13483 -0.00020 0.00000 -0.04255 -0.04240 -0.17723 D19 -0.61958 -0.00044 0.00000 -0.02741 -0.02738 -0.64696 D20 0.77699 0.00023 0.00000 -0.01456 -0.01431 0.76268 D21 2.88783 -0.00081 0.00000 -0.04163 -0.04146 2.84636 D22 2.67340 0.00008 0.00000 0.01560 0.01556 2.68896 D23 -2.21322 0.00074 0.00000 0.02846 0.02863 -2.18459 D24 -0.10238 -0.00029 0.00000 0.00139 0.00148 -0.10090 D25 -0.04077 0.00010 0.00000 0.00572 0.00579 -0.03499 D26 3.10456 0.00016 0.00000 0.00951 0.00955 3.11412 D27 3.13057 -0.00010 0.00000 -0.00194 -0.00188 3.12868 D28 -0.00728 -0.00004 0.00000 0.00185 0.00189 -0.00540 D29 -0.00492 0.00003 0.00000 0.00619 0.00620 0.00128 D30 -3.13498 -0.00013 0.00000 0.00029 0.00028 -3.13469 D31 3.13305 -0.00002 0.00000 0.00254 0.00258 3.13564 D32 0.00300 -0.00018 0.00000 -0.00337 -0.00333 -0.00033 D33 0.04798 -0.00029 0.00000 -0.01509 -0.01511 0.03287 D34 -3.10970 -0.00040 0.00000 -0.02068 -0.02070 -3.13040 D35 -3.10556 -0.00012 0.00000 -0.00903 -0.00901 -3.11456 D36 0.01996 -0.00022 0.00000 -0.01461 -0.01460 0.00536 D37 0.82113 0.00024 0.00000 0.03308 0.03337 0.85450 D38 -1.24020 0.00174 0.00000 0.13713 0.13608 -1.10412 D39 2.52133 0.00070 0.00000 0.10677 0.10720 2.62853 D40 -1.34509 -0.00020 0.00000 0.02942 0.02993 -1.31516 D41 2.87677 0.00129 0.00000 0.13347 0.13264 3.00941 D42 0.35511 0.00026 0.00000 0.10311 0.10376 0.45888 D43 2.99012 0.00023 0.00000 0.04476 0.04504 3.03516 D44 0.92879 0.00172 0.00000 0.14881 0.14775 1.07654 D45 -1.59286 0.00069 0.00000 0.11844 0.11887 -1.47399 D46 -0.84476 -0.00005 0.00000 -0.00744 -0.00797 -0.85273 D47 1.10826 -0.00137 0.00000 -0.05891 -0.05739 1.05087 D48 -2.62250 -0.00038 0.00000 -0.03008 -0.03047 -2.65297 D49 1.32403 0.00034 0.00000 -0.00600 -0.00666 1.31737 D50 -3.00613 -0.00098 0.00000 -0.05748 -0.05609 -3.06222 D51 -0.45371 0.00001 0.00000 -0.02865 -0.02917 -0.48288 D52 -3.04663 0.00059 0.00000 0.00630 0.00553 -3.04109 D53 -1.09360 -0.00073 0.00000 -0.04517 -0.04389 -1.13750 D54 1.45882 0.00025 0.00000 -0.01635 -0.01697 1.44185 Item Value Threshold Converged? Maximum Force 0.010857 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.350015 0.001800 NO RMS Displacement 0.054617 0.001200 NO Predicted change in Energy=-1.566462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197197 0.351251 -0.456155 2 6 0 -2.176056 1.806865 -0.416085 3 6 0 -0.980504 2.458304 0.109430 4 6 0 0.094987 1.742741 0.512119 5 6 0 0.072876 0.295059 0.472355 6 6 0 -1.023131 -0.364207 0.030494 7 6 0 -3.372733 -0.312908 -0.729025 8 6 0 -3.325941 2.524693 -0.650568 9 1 0 -0.983308 3.547668 0.144681 10 1 0 0.998193 2.227572 0.881155 11 1 0 0.960658 -0.236745 0.813163 12 1 0 -1.058442 -1.453280 0.004476 13 1 0 -4.100463 0.006420 -1.470078 14 1 0 -4.082413 2.244814 -1.377531 15 16 0 -4.610034 1.051771 0.720003 16 8 0 -4.216341 0.950970 2.084897 17 8 0 -5.936410 1.105232 0.194646 18 1 0 -3.403762 3.567579 -0.365871 19 1 0 -3.480155 -1.367181 -0.497276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456318 0.000000 3 C 2.497979 1.459412 0.000000 4 C 2.850948 2.454243 1.353096 0.000000 5 C 2.453266 2.851767 2.433301 1.448397 0.000000 6 C 1.458471 2.498443 2.823936 2.433389 1.353183 7 C 1.377480 2.454262 3.755713 4.217963 3.699345 8 C 2.456768 1.375680 2.466390 3.696761 4.217129 9 H 3.471543 2.183461 1.089938 2.134360 3.435456 10 H 3.939478 3.454805 2.136361 1.089508 2.181269 11 H 3.453831 3.940350 3.395090 2.181371 1.089552 12 H 2.182951 3.471955 3.913768 3.435499 2.134357 13 H 2.183889 2.838282 4.270917 4.954364 4.612279 14 H 2.826403 2.179536 3.446516 4.612324 4.948742 15 S 2.774141 2.790181 3.940130 4.760029 4.750114 16 O 3.300539 3.339196 4.079849 4.657047 4.629028 17 O 3.869592 3.873699 5.138002 6.073299 6.070009 18 H 3.436381 2.147067 2.707135 4.042542 4.847579 19 H 2.144920 3.432467 4.609846 4.844805 4.040699 6 7 8 9 10 6 C 0.000000 7 C 2.469844 0.000000 8 C 3.756664 2.839071 0.000000 9 H 3.913744 4.623501 2.677093 0.000000 10 H 3.395098 5.305818 4.597020 2.492267 0.000000 11 H 2.136407 4.600262 5.304996 4.306699 2.465540 12 H 1.089956 2.682240 4.625462 5.003477 4.306621 13 H 3.443698 1.086610 2.759199 4.986436 6.038055 14 H 4.260133 2.732425 1.085844 3.690394 5.560083 15 S 3.917434 2.343703 2.386809 4.440004 5.732424 16 O 4.018315 3.198002 3.279053 4.578186 5.501825 17 O 5.130936 3.071926 3.089305 5.522790 7.058304 18 H 4.613399 3.897566 1.083845 2.473794 4.767379 19 H 2.705820 1.084776 3.897943 5.549963 5.905753 11 12 13 14 15 11 H 0.000000 12 H 2.492127 0.000000 13 H 5.557631 3.682245 0.000000 14 H 6.032399 4.972951 2.240379 0.000000 15 S 5.718527 4.404664 2.479693 2.470099 0.000000 16 O 5.461620 4.481171 3.680143 3.698700 1.424110 17 O 7.053581 5.511507 2.710977 2.684715 1.427632 18 H 5.908567 5.553981 3.792957 1.798257 2.993911 19 H 4.766125 2.474643 1.793853 3.766175 2.934233 16 17 18 19 16 O 0.000000 17 O 2.560367 0.000000 18 H 3.676030 3.576540 0.000000 19 H 3.547310 3.553135 4.937100 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 0.662875 -0.695671 -0.660356 2 6 0 0.676100 0.759601 -0.606756 3 6 0 1.832427 1.410131 0.001192 4 6 0 2.881905 0.694409 0.467247 5 6 0 2.867662 -0.752938 0.413956 6 6 0 1.805233 -1.411712 -0.104082 7 6 0 -0.489931 -1.361038 -1.015007 8 6 0 -0.458604 1.475911 -0.909813 9 1 0 1.823396 2.499137 0.045339 10 1 0 3.757331 1.178793 0.898559 11 1 0 3.733210 -1.284949 0.807548 12 1 0 1.775627 -2.500623 -0.141504 13 1 0 -1.168868 -1.037554 -1.799306 14 1 0 -1.164978 1.200003 -1.686966 15 16 0 -1.824125 -0.012688 0.361520 16 8 0 -1.520033 -0.124053 1.748320 17 8 0 -3.113551 0.041252 -0.248892 18 1 0 -0.558612 2.516060 -0.622052 19 1 0 -0.608450 -2.417593 -0.799640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102718 0.6926689 0.6457237 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 337.1312373489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.007320 -0.007182 0.000128 Ang= 1.18 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) = 0.420848841617E-02 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0001 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 -0.000854817 -0.001274742 0.000718486 2 6 -0.000443828 0.002209021 0.001433638 3 6 -0.001970394 0.000700184 -0.001374012 4 6 0.001509998 -0.001385356 0.000755833 5 6 0.001754986 0.001386142 0.000671927 6 6 -0.002407765 -0.000637300 -0.001194619 7 6 0.000114807 0.000400162 0.000074180 8 6 -0.000127755 -0.002601393 0.000674146 9 1 -0.000093938 0.000047586 -0.000095910 10 1 0.000088013 -0.000090276 0.000087831 11 1 0.000088902 0.000089965 0.000079746 12 1 -0.000147888 -0.000051796 -0.000044414 13 1 0.000345254 0.000946719 0.000542015 14 1 0.000327080 0.000255659 -0.000259390 15 16 0.000305059 -0.000005884 -0.001504333 16 8 0.001076750 0.000319075 -0.000424709 17 8 0.000558974 -0.000126104 0.000062111 18 1 -0.000057193 -0.000111017 -0.000150378 19 1 -0.000066248 -0.000070645 -0.000052148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601393 RMS 0.000911499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002232603 RMS 0.000490866 Search for a saddle point. Step number 15 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06073 0.00359 0.00508 0.00908 0.01078 Eigenvalues --- 0.01153 0.01252 0.01598 0.01840 0.02210 Eigenvalues --- 0.02415 0.02655 0.02714 0.02794 0.02962 Eigenvalues --- 0.03463 0.03534 0.03807 0.04099 0.04501 Eigenvalues --- 0.04761 0.05029 0.05231 0.06101 0.09988 Eigenvalues --- 0.10371 0.10490 0.10905 0.11425 0.11542 Eigenvalues --- 0.14956 0.15323 0.16043 0.25722 0.25776 Eigenvalues --- 0.26169 0.26317 0.27020 0.27042 0.27687 Eigenvalues --- 0.28121 0.31818 0.37525 0.40229 0.47541 Eigenvalues --- 0.50091 0.51338 0.51957 0.53519 0.54315 Eigenvalues --- 0.71220 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.60110 -0.57402 -0.21484 -0.20280 0.18122 D12 D9 A28 A22 D51 1 0.17341 0.17241 0.13271 0.09810 -0.08476 RFO step: Lambda0=7.128256996D-05 Lambda=-6.23664614D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04794651 RMS(Int)= 0.00153217 Iteration 2 RMS(Cart)= 0.00160427 RMS(Int)= 0.00027990 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00027990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75204 0.00060 0.00000 0.00746 0.00729 2.75934 R2 2.75611 -0.00089 0.00000 -0.00584 -0.00585 2.75026 R3 2.60306 -0.00126 0.00000 -0.00592 -0.00579 2.59727 R4 2.75789 -0.00073 0.00000 -0.00705 -0.00711 2.75077 R5 2.59966 -0.00153 0.00000 -0.00501 -0.00523 2.59443 R6 2.55698 0.00205 0.00000 0.00754 0.00755 2.56453 R7 2.05968 0.00004 0.00000 -0.00010 -0.00010 2.05959 R8 2.73707 -0.00047 0.00000 -0.00313 -0.00305 2.73402 R9 2.05887 0.00006 0.00000 0.00003 0.00003 2.05890 R10 2.55714 0.00223 0.00000 0.00794 0.00801 2.56516 R11 2.05895 0.00005 0.00000 -0.00008 -0.00008 2.05887 R12 2.05972 0.00006 0.00000 -0.00008 -0.00008 2.05964 R13 2.05340 -0.00032 0.00000 -0.00241 -0.00241 2.05099 R14 4.42896 -0.00163 0.00000 0.06100 0.06083 4.48979 R15 2.04993 0.00006 0.00000 -0.00325 -0.00325 2.04668 R16 2.05195 -0.00012 0.00000 -0.00034 -0.00034 2.05161 R17 4.51042 -0.00174 0.00000 -0.03294 -0.03266 4.47775 R18 2.04817 -0.00014 0.00000 0.00036 0.00036 2.04853 R19 2.69118 -0.00013 0.00000 -0.00031 -0.00031 2.69087 R20 2.69783 -0.00055 0.00000 -0.00488 -0.00488 2.69295 A1 2.05946 0.00018 0.00000 0.00024 0.00017 2.05964 A2 2.09412 0.00022 0.00000 -0.00760 -0.00797 2.08615 A3 2.11362 -0.00038 0.00000 0.00732 0.00776 2.12138 A4 2.05777 0.00025 0.00000 0.00208 0.00229 2.06006 A5 2.09986 -0.00035 0.00000 -0.01507 -0.01572 2.08414 A6 2.10971 0.00014 0.00000 0.01336 0.01378 2.12349 A7 2.12027 -0.00003 0.00000 -0.00156 -0.00173 2.11854 A8 2.04393 -0.00011 0.00000 0.00061 0.00068 2.04461 A9 2.11879 0.00014 0.00000 0.00103 0.00111 2.11990 A10 2.10397 -0.00020 0.00000 0.00050 0.00047 2.10444 A11 2.12280 0.00023 0.00000 0.00021 0.00022 2.12302 A12 2.05639 -0.00003 0.00000 -0.00069 -0.00067 2.05572 A13 2.10399 -0.00018 0.00000 0.00056 0.00059 2.10458 A14 2.05650 -0.00005 0.00000 -0.00074 -0.00076 2.05574 A15 2.12269 0.00023 0.00000 0.00018 0.00017 2.12286 A16 2.11995 -0.00001 0.00000 -0.00128 -0.00134 2.11861 A17 2.04442 -0.00015 0.00000 0.00007 0.00010 2.04452 A18 2.11863 0.00016 0.00000 0.00124 0.00127 2.11990 A19 2.17116 -0.00013 0.00000 -0.01365 -0.01448 2.15668 A20 1.61812 -0.00046 0.00000 -0.02633 -0.02659 1.59153 A21 2.10690 0.00000 0.00000 0.01460 0.01448 2.12137 A22 1.46758 -0.00017 0.00000 -0.02538 -0.02591 1.44167 A23 1.94442 0.00029 0.00000 0.01518 0.01510 1.95951 A24 1.96226 0.00021 0.00000 0.00574 0.00617 1.96843 A25 2.16753 0.00028 0.00000 -0.00096 -0.00118 2.16635 A26 1.60061 -0.00022 0.00000 -0.00439 -0.00499 1.59562 A27 2.11452 -0.00021 0.00000 0.00058 0.00079 2.11531 A28 1.42081 0.00043 0.00000 0.02331 0.02377 1.44458 A29 1.95395 -0.00011 0.00000 -0.00109 -0.00105 1.95290 A30 1.98704 0.00006 0.00000 -0.01379 -0.01378 1.97326 A31 1.28729 0.00026 0.00000 -0.01817 -0.01892 1.26838 A32 1.98821 -0.00017 0.00000 -0.01057 -0.01198 1.97623 A33 1.85956 -0.00028 0.00000 0.00861 0.00908 1.86864 A34 2.03231 -0.00049 0.00000 -0.06490 -0.06491 1.96740 A35 1.83943 -0.00011 0.00000 0.04977 0.04984 1.88928 A36 2.22961 0.00060 0.00000 0.01965 0.02003 2.24964 D1 -0.00038 0.00002 0.00000 0.00482 0.00498 0.00460 D2 -2.95332 -0.00021 0.00000 0.00113 0.00135 -2.95197 D3 2.95222 0.00007 0.00000 0.00541 0.00565 2.95787 D4 -0.00072 -0.00016 0.00000 0.00172 0.00203 0.00131 D5 -0.03245 0.00010 0.00000 0.00538 0.00525 -0.02719 D6 3.12994 0.00002 0.00000 0.00343 0.00338 3.13332 D7 -2.98283 -0.00002 0.00000 0.00648 0.00637 -2.97646 D8 0.17955 -0.00010 0.00000 0.00453 0.00450 0.18405 D9 0.69793 -0.00057 0.00000 -0.07229 -0.07207 0.62586 D10 -0.78015 -0.00005 0.00000 -0.02375 -0.02350 -0.80365 D11 -2.84300 0.00002 0.00000 -0.01778 -0.01758 -2.86058 D12 -2.63863 -0.00045 0.00000 -0.07252 -0.07229 -2.71092 D13 2.16648 0.00006 0.00000 -0.02399 -0.02372 2.14276 D14 0.10363 0.00013 0.00000 -0.01801 -0.01780 0.08583 D15 0.03371 -0.00015 0.00000 -0.01332 -0.01340 0.02031 D16 -3.12906 -0.00008 0.00000 -0.00922 -0.00923 -3.13829 D17 2.98553 0.00003 0.00000 -0.01284 -0.01306 2.97247 D18 -0.17723 0.00011 0.00000 -0.00874 -0.00889 -0.18612 D19 -0.64696 -0.00007 0.00000 0.01663 0.01677 -0.63019 D20 0.76268 0.00028 0.00000 0.04196 0.04223 0.80491 D21 2.84636 0.00012 0.00000 0.02215 0.02212 2.86849 D22 2.68896 -0.00032 0.00000 0.01419 0.01441 2.70338 D23 -2.18459 0.00003 0.00000 0.03952 0.03988 -2.14471 D24 -0.10090 -0.00014 0.00000 0.01970 0.01977 -0.08113 D25 -0.03499 0.00017 0.00000 0.01154 0.01152 -0.02347 D26 3.11412 0.00011 0.00000 0.00838 0.00841 3.12253 D27 3.12868 0.00009 0.00000 0.00728 0.00718 3.13586 D28 -0.00540 0.00003 0.00000 0.00412 0.00407 -0.00132 D29 0.00128 -0.00003 0.00000 -0.00087 -0.00081 0.00047 D30 -3.13469 -0.00005 0.00000 -0.00241 -0.00238 -3.13707 D31 3.13564 0.00003 0.00000 0.00218 0.00218 3.13782 D32 -0.00033 0.00001 0.00000 0.00063 0.00062 0.00028 D33 0.03287 -0.00011 0.00000 -0.00766 -0.00763 0.02524 D34 -3.13040 -0.00003 0.00000 -0.00564 -0.00570 -3.13609 D35 -3.11456 -0.00009 0.00000 -0.00606 -0.00601 -3.12057 D36 0.00536 -0.00001 0.00000 -0.00404 -0.00407 0.00128 D37 0.85450 0.00019 0.00000 0.03694 0.03725 0.89175 D38 -1.10412 0.00062 0.00000 0.11359 0.11362 -0.99050 D39 2.62853 0.00020 0.00000 0.08372 0.08395 2.71248 D40 -1.31516 0.00028 0.00000 0.04787 0.04773 -1.26742 D41 3.00941 0.00070 0.00000 0.12453 0.12411 3.13351 D42 0.45888 0.00029 0.00000 0.09465 0.09443 0.55331 D43 3.03516 0.00002 0.00000 0.04138 0.04156 3.07672 D44 1.07654 0.00044 0.00000 0.11804 0.11793 1.19447 D45 -1.47399 0.00003 0.00000 0.08816 0.08826 -1.38573 D46 -0.85273 -0.00051 0.00000 -0.03986 -0.04009 -0.89282 D47 1.05087 -0.00053 0.00000 -0.05063 -0.05004 1.00083 D48 -2.65297 -0.00030 0.00000 -0.03343 -0.03330 -2.68628 D49 1.31737 -0.00023 0.00000 -0.04169 -0.04201 1.27536 D50 -3.06222 -0.00024 0.00000 -0.05246 -0.05195 -3.11417 D51 -0.48288 -0.00001 0.00000 -0.03526 -0.03522 -0.51809 D52 -3.04109 -0.00017 0.00000 -0.03323 -0.03357 -3.07466 D53 -1.13750 -0.00019 0.00000 -0.04400 -0.04352 -1.18101 D54 1.44185 0.00004 0.00000 -0.02680 -0.02678 1.41507 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.285527 0.001800 NO RMS Displacement 0.048302 0.001200 NO Predicted change in Energy=-3.140436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196552 0.344982 -0.475081 2 6 0 -2.179093 1.804234 -0.426103 3 6 0 -0.995900 2.456440 0.115736 4 6 0 0.073669 1.738594 0.542844 5 6 0 0.055142 0.292645 0.497379 6 6 0 -1.032070 -0.369663 0.026300 7 6 0 -3.368255 -0.308802 -0.772900 8 6 0 -3.335044 2.501144 -0.677077 9 1 0 -0.999559 3.545830 0.148421 10 1 0 0.968263 2.223031 0.932826 11 1 0 0.936597 -0.238090 0.855681 12 1 0 -1.063402 -1.458534 -0.009650 13 1 0 -4.101574 0.065881 -1.479874 14 1 0 -4.081022 2.200896 -1.406486 15 16 0 -4.577928 1.066058 0.740813 16 8 0 -4.065247 1.025750 2.068654 17 8 0 -5.934807 1.074259 0.305413 18 1 0 -3.429091 3.547544 -0.409999 19 1 0 -3.494304 -1.365582 -0.572066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460178 0.000000 3 C 2.499777 1.455647 0.000000 4 C 2.851707 2.453182 1.357093 0.000000 5 C 2.453272 2.851232 2.435641 1.446782 0.000000 6 C 1.455376 2.499231 2.827749 2.436026 1.357423 7 C 1.374415 2.449345 3.750241 4.215430 3.700674 8 C 2.446631 1.372915 2.470252 3.699867 4.213096 9 H 3.473755 2.180490 1.089886 2.138571 3.437640 10 H 3.940219 3.453683 2.140105 1.089524 2.179402 11 H 3.453626 3.939744 3.397434 2.179402 1.089507 12 H 2.180213 3.473306 3.917563 3.437995 2.138889 13 H 2.171776 2.797899 4.231543 4.931735 4.608604 14 H 2.804132 2.176196 3.449702 4.612491 4.937001 15 S 2.769350 2.767852 3.892917 4.704131 4.703484 16 O 3.228940 3.222953 3.909176 4.468431 4.470342 17 O 3.887874 3.895300 5.132173 6.049752 6.043778 18 H 3.432170 2.145201 2.717964 4.055804 4.853615 19 H 2.149324 3.434941 4.617678 4.858947 4.061034 6 7 8 9 10 6 C 0.000000 7 C 2.469855 0.000000 8 C 3.746994 2.811775 0.000000 9 H 3.917531 4.617113 2.688365 0.000000 10 H 3.397820 5.303307 4.602998 2.497480 0.000000 11 H 2.140289 4.603154 5.300913 4.308940 2.462534 12 H 1.089915 2.686407 4.613553 5.007266 4.309274 13 H 3.446754 1.085337 2.676296 4.938004 6.014787 14 H 4.237542 2.684782 1.085665 3.704322 5.564903 15 S 3.891649 2.375894 2.369524 4.393736 5.668834 16 O 3.913892 3.215782 3.201410 4.408689 5.297151 17 O 5.118558 3.108505 3.124108 5.521773 7.026072 18 H 4.613088 3.873862 1.084034 2.492883 4.784792 19 H 2.722589 1.083054 3.871429 5.555612 5.920924 11 12 13 14 15 11 H 0.000000 12 H 2.497655 0.000000 13 H 5.561509 3.703497 0.000000 14 H 6.020180 4.944554 2.136375 0.000000 15 S 5.667802 4.391885 2.481677 2.479045 0.000000 16 O 5.299721 4.416117 3.676237 3.668489 1.423948 17 O 7.017211 5.499535 2.750422 2.763408 1.425048 18 H 5.915422 5.551359 3.703896 1.797627 2.966811 19 H 4.789842 2.496845 1.800549 3.709483 2.968293 16 17 18 19 16 O 0.000000 17 O 2.570336 0.000000 18 H 3.592752 3.592710 0.000000 19 H 3.608025 3.560737 4.916231 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 0.654495 -0.733934 -0.655518 2 6 0 0.656671 0.726227 -0.662113 3 6 0 1.797049 1.411319 -0.071270 4 6 0 2.842788 0.721836 0.450981 5 6 0 2.839210 -0.724910 0.460495 6 6 0 1.790134 -1.416364 -0.053245 7 6 0 -0.490127 -1.411171 -1.002227 8 6 0 -0.486442 1.400580 -1.013448 9 1 0 1.782267 2.501060 -0.081132 10 1 0 3.706351 1.230393 0.878405 11 1 0 3.700115 -1.232078 0.894831 12 1 0 1.770206 -2.506088 -0.048901 13 1 0 -1.179450 -1.071639 -1.768718 14 1 0 -1.181360 1.064720 -1.776964 15 16 0 -1.806167 0.007331 0.376455 16 8 0 -1.379790 0.023219 1.734975 17 8 0 -3.132194 -0.015681 -0.144969 18 1 0 -0.606169 2.455333 -0.793699 19 1 0 -0.620093 -2.460816 -0.769077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000703 0.7040041 0.6588400 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 337.9379319986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.026769 -0.005739 -0.001819 Ang= 3.14 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) = 0.408350579289E-02 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0001 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 -0.001708753 -0.001044548 0.000434438 2 6 -0.000543371 -0.000429261 -0.000045192 3 6 0.002695927 -0.000595045 0.000795230 4 6 -0.001871792 0.001875752 -0.000796730 5 6 -0.002186766 -0.001998741 -0.000991020 6 6 0.003302537 0.000571700 0.000792661 7 6 0.001295049 0.000353927 0.000202064 8 6 -0.000059796 0.002094647 -0.000435998 9 1 0.000120230 -0.000070182 0.000118257 10 1 -0.000133732 0.000110551 -0.000031776 11 1 -0.000151118 -0.000108701 -0.000006372 12 1 0.000149369 0.000070522 0.000151388 13 1 -0.000565410 -0.000758661 -0.000424095 14 1 -0.000070397 0.000242050 -0.000229784 15 16 0.000074827 -0.000490962 0.000798629 16 8 -0.000464800 0.000014518 0.000029004 17 8 0.000003514 0.000269538 -0.000021792 18 1 -0.000085814 0.000028453 -0.000053622 19 1 0.000200296 -0.000135556 -0.000285290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302537 RMS 0.000948724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779616 RMS 0.000493793 Search for a saddle point. Step number 16 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 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05784 0.00454 0.00563 0.00890 0.01067 Eigenvalues --- 0.01134 0.01244 0.01567 0.01852 0.02221 Eigenvalues --- 0.02339 0.02620 0.02724 0.02831 0.02960 Eigenvalues --- 0.03378 0.03506 0.03761 0.04058 0.04366 Eigenvalues --- 0.04588 0.05051 0.05216 0.06011 0.09860 Eigenvalues --- 0.10260 0.10520 0.10905 0.11424 0.11527 Eigenvalues --- 0.14951 0.15333 0.16047 0.25721 0.25777 Eigenvalues --- 0.26169 0.26327 0.27016 0.27047 0.27689 Eigenvalues --- 0.28122 0.32149 0.37460 0.40133 0.47760 Eigenvalues --- 0.50089 0.51333 0.51939 0.53506 0.54319 Eigenvalues --- 0.71364 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 0.64924 0.52977 0.20673 0.20081 -0.18049 D12 A31 A28 A22 D10 1 -0.17453 -0.17320 -0.12595 -0.09262 -0.09247 RFO step: Lambda0=1.729579999D-05 Lambda=-1.75765929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01537878 RMS(Int)= 0.00013330 Iteration 2 RMS(Cart)= 0.00014396 RMS(Int)= 0.00002840 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75934 0.00128 0.00000 -0.00097 -0.00098 2.75835 R2 2.75026 0.00112 0.00000 0.00365 0.00365 2.75391 R3 2.59727 -0.00062 0.00000 -0.00103 -0.00103 2.59624 R4 2.75077 0.00085 0.00000 0.00377 0.00377 2.75454 R5 2.59443 0.00098 0.00000 0.00274 0.00272 2.59715 R6 2.56453 -0.00239 0.00000 -0.00452 -0.00452 2.56002 R7 2.05959 -0.00007 0.00000 0.00010 0.00010 2.05969 R8 2.73402 0.00096 0.00000 0.00236 0.00236 2.73639 R9 2.05890 -0.00007 0.00000 0.00000 0.00000 2.05890 R10 2.56516 -0.00278 0.00000 -0.00513 -0.00513 2.56003 R11 2.05887 -0.00007 0.00000 0.00004 0.00004 2.05891 R12 2.05964 -0.00008 0.00000 0.00006 0.00006 2.05971 R13 2.05099 0.00040 0.00000 0.00131 0.00131 2.05230 R14 4.48979 0.00081 0.00000 -0.01490 -0.01492 4.47487 R15 2.04668 0.00006 0.00000 0.00144 0.00144 2.04812 R16 2.05161 0.00014 0.00000 0.00006 0.00006 2.05167 R17 4.47775 0.00096 0.00000 0.00834 0.00836 4.48612 R18 2.04853 0.00002 0.00000 -0.00017 -0.00017 2.04836 R19 2.69087 -0.00014 0.00000 -0.00034 -0.00034 2.69053 R20 2.69295 0.00000 0.00000 0.00100 0.00100 2.69395 A1 2.05964 -0.00036 0.00000 -0.00036 -0.00036 2.05927 A2 2.08615 0.00030 0.00000 0.00516 0.00511 2.09126 A3 2.12138 0.00009 0.00000 -0.00354 -0.00350 2.11788 A4 2.06006 -0.00046 0.00000 -0.00172 -0.00170 2.05836 A5 2.08414 0.00053 0.00000 0.00914 0.00908 2.09322 A6 2.12349 -0.00006 0.00000 -0.00679 -0.00676 2.11674 A7 2.11854 -0.00002 0.00000 0.00123 0.00121 2.11976 A8 2.04461 0.00017 0.00000 -0.00051 -0.00051 2.04410 A9 2.11990 -0.00015 0.00000 -0.00071 -0.00070 2.11920 A10 2.10444 0.00045 0.00000 0.00012 0.00012 2.10456 A11 2.12302 -0.00039 0.00000 -0.00011 -0.00011 2.12291 A12 2.05572 -0.00006 0.00000 -0.00001 -0.00001 2.05571 A13 2.10458 0.00041 0.00000 -0.00011 -0.00011 2.10448 A14 2.05574 -0.00004 0.00000 0.00003 0.00002 2.05576 A15 2.12286 -0.00037 0.00000 0.00008 0.00008 2.12294 A16 2.11861 -0.00001 0.00000 0.00089 0.00088 2.11949 A17 2.04452 0.00021 0.00000 -0.00035 -0.00035 2.04417 A18 2.11990 -0.00019 0.00000 -0.00052 -0.00051 2.11938 A19 2.15668 0.00032 0.00000 0.00670 0.00667 2.16335 A20 1.59153 -0.00043 0.00000 0.00283 0.00282 1.59435 A21 2.12137 -0.00004 0.00000 -0.00370 -0.00371 2.11766 A22 1.44167 0.00032 0.00000 0.00604 0.00599 1.44765 A23 1.95951 -0.00036 0.00000 -0.00659 -0.00660 1.95291 A24 1.96843 0.00047 0.00000 0.00414 0.00418 1.97261 A25 2.16635 -0.00024 0.00000 0.00115 0.00112 2.16747 A26 1.59562 -0.00090 0.00000 -0.00268 -0.00274 1.59287 A27 2.11531 0.00046 0.00000 0.00027 0.00030 2.11560 A28 1.44458 0.00038 0.00000 -0.00492 -0.00486 1.43972 A29 1.95290 -0.00019 0.00000 -0.00130 -0.00129 1.95161 A30 1.97326 0.00042 0.00000 0.00773 0.00773 1.98099 A31 1.26838 0.00063 0.00000 0.01000 0.00992 1.27830 A32 1.97623 -0.00015 0.00000 0.00546 0.00533 1.98156 A33 1.86864 0.00012 0.00000 -0.00504 -0.00497 1.86367 A34 1.96740 -0.00002 0.00000 0.01461 0.01457 1.98197 A35 1.88928 -0.00019 0.00000 -0.01548 -0.01547 1.87381 A36 2.24964 -0.00007 0.00000 -0.00356 -0.00354 2.24610 D1 0.00460 -0.00007 0.00000 -0.00032 -0.00030 0.00430 D2 -2.95197 -0.00015 0.00000 -0.00331 -0.00330 -2.95526 D3 2.95787 0.00012 0.00000 0.00664 0.00669 2.96456 D4 0.00131 0.00004 0.00000 0.00365 0.00369 0.00500 D5 -0.02719 0.00011 0.00000 0.00151 0.00149 -0.02570 D6 3.13332 0.00004 0.00000 0.00002 0.00001 3.13333 D7 -2.97646 -0.00010 0.00000 -0.00659 -0.00659 -2.98305 D8 0.18405 -0.00017 0.00000 -0.00808 -0.00807 0.17598 D9 0.62586 0.00014 0.00000 0.01420 0.01422 0.64007 D10 -0.80365 0.00006 0.00000 0.00554 0.00558 -0.79808 D11 -2.86058 -0.00019 0.00000 -0.00024 -0.00022 -2.86080 D12 -2.71092 0.00028 0.00000 0.02181 0.02184 -2.68908 D13 2.14276 0.00021 0.00000 0.01315 0.01319 2.15595 D14 0.08583 -0.00005 0.00000 0.00737 0.00740 0.09323 D15 0.02031 -0.00001 0.00000 -0.00098 -0.00099 0.01932 D16 -3.13829 0.00000 0.00000 -0.00075 -0.00075 -3.13904 D17 2.97247 0.00013 0.00000 0.00386 0.00383 2.97630 D18 -0.18612 0.00015 0.00000 0.00410 0.00407 -0.18205 D19 -0.63019 -0.00002 0.00000 -0.00781 -0.00779 -0.63798 D20 0.80491 -0.00016 0.00000 -0.01566 -0.01563 0.78928 D21 2.86849 -0.00011 0.00000 -0.00800 -0.00800 2.86049 D22 2.70338 -0.00007 0.00000 -0.01155 -0.01152 2.69186 D23 -2.14471 -0.00020 0.00000 -0.01940 -0.01936 -2.16407 D24 -0.08113 -0.00016 0.00000 -0.01174 -0.01173 -0.09286 D25 -0.02347 0.00004 0.00000 0.00112 0.00111 -0.02236 D26 3.12253 0.00003 0.00000 0.00113 0.00113 3.12366 D27 3.13586 0.00002 0.00000 0.00087 0.00085 3.13671 D28 -0.00132 0.00001 0.00000 0.00088 0.00087 -0.00045 D29 0.00047 0.00000 0.00000 0.00008 0.00009 0.00056 D30 -3.13707 0.00001 0.00000 0.00017 0.00017 -3.13690 D31 3.13782 0.00000 0.00000 0.00007 0.00007 3.13789 D32 0.00028 0.00001 0.00000 0.00016 0.00015 0.00044 D33 0.02524 -0.00007 0.00000 -0.00142 -0.00141 0.02382 D34 -3.13609 0.00001 0.00000 0.00014 0.00013 -3.13596 D35 -3.12057 -0.00008 0.00000 -0.00151 -0.00150 -3.12207 D36 0.00128 0.00000 0.00000 0.00005 0.00005 0.00133 D37 0.89175 0.00011 0.00000 -0.01128 -0.01127 0.88048 D38 -0.99050 -0.00012 0.00000 -0.02988 -0.02991 -1.02041 D39 2.71248 0.00003 0.00000 -0.02431 -0.02431 2.68817 D40 -1.26742 -0.00026 0.00000 -0.01727 -0.01726 -1.28468 D41 3.13351 -0.00048 0.00000 -0.03588 -0.03591 3.09761 D42 0.55331 -0.00034 0.00000 -0.03030 -0.03031 0.52301 D43 3.07672 -0.00001 0.00000 -0.01264 -0.01262 3.06410 D44 1.19447 -0.00023 0.00000 -0.03124 -0.03126 1.16321 D45 -1.38573 -0.00009 0.00000 -0.02566 -0.02566 -1.41139 D46 -0.89282 0.00037 0.00000 0.01496 0.01491 -0.87792 D47 1.00083 0.00043 0.00000 0.02158 0.02162 1.02245 D48 -2.68628 0.00002 0.00000 0.01393 0.01395 -2.67233 D49 1.27536 0.00023 0.00000 0.01676 0.01672 1.29208 D50 -3.11417 0.00029 0.00000 0.02338 0.02343 -3.09074 D51 -0.51809 -0.00012 0.00000 0.01574 0.01576 -0.50233 D52 -3.07466 0.00020 0.00000 0.01355 0.01350 -3.06117 D53 -1.18101 0.00025 0.00000 0.02017 0.02021 -1.16080 D54 1.41507 -0.00015 0.00000 0.01252 0.01254 1.42761 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.081004 0.001800 NO RMS Displacement 0.015381 0.001200 NO Predicted change in Energy=-8.029642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199530 0.345639 -0.465854 2 6 0 -2.181423 1.804472 -0.420283 3 6 0 -0.991340 2.456323 0.112171 4 6 0 0.078667 1.739869 0.532880 5 6 0 0.059045 0.292593 0.490402 6 6 0 -1.029452 -0.368605 0.028634 7 6 0 -3.368019 -0.314242 -0.760323 8 6 0 -3.333382 2.512610 -0.666008 9 1 0 -0.993063 3.545845 0.142304 10 1 0 0.976068 2.224585 0.916004 11 1 0 0.942499 -0.237947 0.844107 12 1 0 -1.061244 -1.457582 -0.004642 13 1 0 -4.102232 0.042694 -1.476558 14 1 0 -4.082995 2.223736 -1.396332 15 16 0 -4.586669 1.061078 0.733265 16 8 0 -4.108112 1.008860 2.073179 17 8 0 -5.934161 1.080634 0.268337 18 1 0 -3.419462 3.557860 -0.392184 19 1 0 -3.485371 -1.371803 -0.554271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459657 0.000000 3 C 2.499765 1.457640 0.000000 4 C 2.851583 2.453712 1.354702 0.000000 5 C 2.453242 2.852161 2.434768 1.448033 0.000000 6 C 1.457307 2.500166 2.826420 2.434719 1.354709 7 C 1.373872 2.452058 3.753117 4.215613 3.698288 8 C 2.453864 1.374354 2.468581 3.698181 4.215960 9 H 3.473721 2.181991 1.089939 2.136048 3.436823 10 H 3.940100 3.454260 2.137884 1.089524 2.180518 11 H 3.453826 3.940692 3.396256 2.180556 1.089528 12 H 2.181746 3.473983 3.916272 3.436862 2.136171 13 H 2.175678 2.812309 4.245858 4.939449 4.609512 14 H 2.817886 2.178171 3.447899 4.612528 4.944247 15 S 2.765533 2.769209 3.906259 4.718715 4.715104 16 O 3.244879 3.249998 3.956637 4.520621 4.514800 17 O 3.876432 3.883449 5.133068 6.054640 6.048870 18 H 3.436863 2.146602 2.713583 4.049412 4.851901 19 H 2.147280 3.436125 4.617238 4.854562 4.052708 6 7 8 9 10 6 C 0.000000 7 C 2.468665 0.000000 8 C 3.753934 2.828637 0.000000 9 H 3.916269 4.621193 2.682916 0.000000 10 H 3.396199 5.303472 4.599683 2.494357 0.000000 11 H 2.137910 4.600064 5.303694 4.307668 2.463809 12 H 1.089949 2.683186 4.621952 5.006048 4.307735 13 H 3.446265 1.086031 2.710831 4.955775 6.022801 14 H 4.251457 2.712385 1.085698 3.696357 5.562465 15 S 3.897986 2.367999 2.373950 4.408777 5.686052 16 O 3.944075 3.213577 3.219413 4.457366 5.354058 17 O 5.119953 3.096595 3.112492 5.523369 7.034157 18 H 4.615882 3.889904 1.083946 2.484600 4.775947 19 H 2.716197 1.083819 3.888991 5.556985 5.916093 11 12 13 14 15 11 H 0.000000 12 H 2.494569 0.000000 13 H 5.559996 3.696616 0.000000 14 H 6.027856 4.961843 2.182602 0.000000 15 S 5.680797 4.395085 2.480948 2.478032 0.000000 16 O 5.345449 4.436675 3.678879 3.676148 1.423767 17 O 7.025569 5.501124 2.734583 2.739456 1.425579 18 H 5.912975 5.555721 3.741448 1.796796 2.977067 19 H 4.779867 2.487135 1.797758 3.740872 2.964711 16 17 18 19 16 O 0.000000 17 O 2.568474 0.000000 18 H 3.612431 3.591190 0.000000 19 H 3.599841 3.561980 4.932768 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 0.653773 -0.724297 -0.652955 2 6 0 0.658535 0.735328 -0.644622 3 6 0 1.807405 1.411096 -0.054578 4 6 0 2.853347 0.715133 0.452233 5 6 0 2.846793 -0.732874 0.446586 6 6 0 1.794839 -1.415273 -0.066211 7 6 0 -0.488731 -1.401778 -1.003993 8 6 0 -0.480336 1.426761 -0.981879 9 1 0 1.795997 2.500974 -0.053220 10 1 0 3.720897 1.217412 0.879007 11 1 0 3.709538 -1.246353 0.869765 12 1 0 1.772998 -2.504982 -0.072859 13 1 0 -1.178091 -1.069855 -1.774755 14 1 0 -1.179564 1.112614 -1.750730 15 16 0 -1.810292 0.000765 0.372149 16 8 0 -1.418167 -0.012747 1.740787 17 8 0 -3.125349 -0.003488 -0.178198 18 1 0 -0.591217 2.477915 -0.741633 19 1 0 -0.611504 -2.454675 -0.778168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0019945 0.7014969 0.6552278 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 337.7132804290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006968 0.001506 0.000380 Ang= -0.82 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) = 0.400602623711E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 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 -0.000236936 -0.000444524 0.000087800 2 6 -0.000537010 0.000943266 0.000131747 3 6 0.000052070 0.000163644 0.000018945 4 6 0.000041683 0.000086309 -0.000026964 5 6 0.000049481 -0.000075513 0.000022822 6 6 0.000171501 -0.000195187 -0.000040325 7 6 0.000114388 0.000113647 -0.000305095 8 6 0.000725855 -0.000394171 -0.000260566 9 1 -0.000028814 -0.000002547 0.000052631 10 1 0.000016615 0.000003195 -0.000025877 11 1 0.000007653 -0.000001835 -0.000000985 12 1 -0.000015745 -0.000001011 0.000037132 13 1 -0.000173230 -0.000171157 0.000042287 14 1 0.000007113 0.000037804 -0.000052833 15 16 -0.000284087 -0.000192111 0.000368382 16 8 -0.000015377 0.000043625 0.000053713 17 8 -0.000011175 0.000149499 0.000010788 18 1 0.000022709 -0.000037045 -0.000015106 19 1 0.000093307 -0.000025887 -0.000098496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943266 RMS 0.000222327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669940 RMS 0.000108052 Search for a saddle point. Step number 17 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 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05646 0.00414 0.00576 0.00856 0.01070 Eigenvalues --- 0.01139 0.01247 0.01524 0.01864 0.02227 Eigenvalues --- 0.02379 0.02615 0.02729 0.02842 0.02963 Eigenvalues --- 0.03474 0.03530 0.03664 0.03985 0.04295 Eigenvalues --- 0.04573 0.05044 0.05224 0.05962 0.09961 Eigenvalues --- 0.10295 0.10529 0.10906 0.11426 0.11536 Eigenvalues --- 0.14959 0.15332 0.16075 0.25722 0.25776 Eigenvalues --- 0.26172 0.26325 0.27027 0.27049 0.27689 Eigenvalues --- 0.28122 0.32109 0.37565 0.40113 0.47745 Eigenvalues --- 0.50087 0.51334 0.51967 0.53506 0.54321 Eigenvalues --- 0.71348 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.64757 -0.53059 -0.20787 -0.19256 0.18566 D12 A31 A28 A22 D10 1 0.17011 0.16962 0.12591 0.09421 0.09160 RFO step: Lambda0=3.764294639D-06 Lambda=-1.25608386D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00486190 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75835 0.00048 0.00000 0.00042 0.00042 2.75877 R2 2.75391 0.00022 0.00000 -0.00036 -0.00036 2.75355 R3 2.59624 0.00001 0.00000 0.00138 0.00138 2.59762 R4 2.75454 0.00010 0.00000 -0.00077 -0.00077 2.75378 R5 2.59715 -0.00067 0.00000 -0.00132 -0.00132 2.59583 R6 2.56002 0.00008 0.00000 0.00079 0.00079 2.56081 R7 2.05969 0.00000 0.00000 -0.00008 -0.00008 2.05960 R8 2.73639 0.00018 0.00000 -0.00033 -0.00033 2.73605 R9 2.05890 0.00001 0.00000 0.00001 0.00001 2.05891 R10 2.56003 0.00011 0.00000 0.00090 0.00090 2.56093 R11 2.05891 0.00001 0.00000 0.00000 0.00000 2.05891 R12 2.05971 0.00000 0.00000 -0.00010 -0.00010 2.05961 R13 2.05230 0.00003 0.00000 -0.00029 -0.00029 2.05202 R14 4.47487 0.00029 0.00000 -0.00084 -0.00084 4.47403 R15 2.04812 0.00000 0.00000 0.00047 0.00047 2.04859 R16 2.05167 0.00002 0.00000 0.00023 0.00023 2.05190 R17 4.48612 0.00031 0.00000 -0.00477 -0.00477 4.48135 R18 2.04836 -0.00004 0.00000 0.00022 0.00022 2.04858 R19 2.69053 0.00004 0.00000 0.00007 0.00007 2.69060 R20 2.69395 0.00001 0.00000 0.00023 0.00023 2.69419 A1 2.05927 -0.00005 0.00000 -0.00013 -0.00013 2.05915 A2 2.09126 -0.00003 0.00000 -0.00015 -0.00015 2.09110 A3 2.11788 0.00009 0.00000 0.00043 0.00044 2.11832 A4 2.05836 0.00002 0.00000 0.00070 0.00070 2.05906 A5 2.09322 -0.00005 0.00000 -0.00215 -0.00216 2.09106 A6 2.11674 0.00004 0.00000 0.00213 0.00213 2.11887 A7 2.11976 -0.00004 0.00000 -0.00060 -0.00061 2.11915 A8 2.04410 0.00001 0.00000 0.00026 0.00026 2.04437 A9 2.11920 0.00003 0.00000 0.00033 0.00033 2.11953 A10 2.10456 0.00007 0.00000 0.00013 0.00012 2.10468 A11 2.12291 -0.00003 0.00000 -0.00013 -0.00013 2.12278 A12 2.05571 -0.00003 0.00000 0.00001 0.00001 2.05572 A13 2.10448 0.00006 0.00000 0.00021 0.00021 2.10469 A14 2.05576 -0.00003 0.00000 -0.00002 -0.00002 2.05574 A15 2.12294 -0.00003 0.00000 -0.00019 -0.00019 2.12275 A16 2.11949 -0.00005 0.00000 -0.00037 -0.00037 2.11913 A17 2.04417 0.00003 0.00000 0.00030 0.00030 2.04448 A18 2.11938 0.00003 0.00000 0.00007 0.00007 2.11945 A19 2.16335 0.00010 0.00000 0.00417 0.00416 2.16751 A20 1.59435 -0.00004 0.00000 0.00141 0.00141 1.59575 A21 2.11766 -0.00003 0.00000 -0.00310 -0.00310 2.11456 A22 1.44765 0.00001 0.00000 0.00147 0.00147 1.44912 A23 1.95291 -0.00007 0.00000 -0.00204 -0.00204 1.95086 A24 1.97261 0.00009 0.00000 0.00126 0.00126 1.97387 A25 2.16747 0.00010 0.00000 0.00163 0.00162 2.16909 A26 1.59287 0.00011 0.00000 0.00141 0.00141 1.59428 A27 2.11560 -0.00012 0.00000 -0.00105 -0.00105 2.11456 A28 1.43972 0.00002 0.00000 0.00410 0.00410 1.44382 A29 1.95161 0.00000 0.00000 -0.00153 -0.00153 1.95008 A30 1.98099 -0.00005 0.00000 -0.00223 -0.00223 1.97876 A31 1.27830 -0.00011 0.00000 -0.00039 -0.00040 1.27790 A32 1.98156 0.00011 0.00000 0.00195 0.00195 1.98351 A33 1.86367 0.00002 0.00000 0.00104 0.00103 1.86471 A34 1.98197 -0.00002 0.00000 0.00400 0.00400 1.98598 A35 1.87381 0.00001 0.00000 -0.00468 -0.00468 1.86913 A36 2.24610 -0.00004 0.00000 -0.00142 -0.00142 2.24468 D1 0.00430 -0.00003 0.00000 -0.00318 -0.00318 0.00112 D2 -2.95526 -0.00010 0.00000 -0.00754 -0.00753 -2.96279 D3 2.96456 0.00003 0.00000 -0.00219 -0.00219 2.96237 D4 0.00500 -0.00004 0.00000 -0.00654 -0.00654 -0.00154 D5 -0.02570 0.00002 0.00000 0.00066 0.00066 -0.02504 D6 3.13333 0.00000 0.00000 0.00015 0.00015 3.13348 D7 -2.98305 -0.00004 0.00000 -0.00028 -0.00028 -2.98333 D8 0.17598 -0.00005 0.00000 -0.00079 -0.00079 0.17519 D9 0.64007 -0.00006 0.00000 0.00718 0.00718 0.64726 D10 -0.79808 -0.00004 0.00000 0.00472 0.00472 -0.79335 D11 -2.86080 -0.00011 0.00000 0.00329 0.00329 -2.85752 D12 -2.68908 0.00000 0.00000 0.00814 0.00814 -2.68094 D13 2.15595 0.00001 0.00000 0.00568 0.00568 2.16164 D14 0.09323 -0.00006 0.00000 0.00425 0.00425 0.09748 D15 0.01932 0.00004 0.00000 0.00401 0.00401 0.02333 D16 -3.13904 0.00002 0.00000 0.00356 0.00356 -3.13547 D17 2.97630 0.00010 0.00000 0.00795 0.00796 2.98426 D18 -0.18205 0.00008 0.00000 0.00751 0.00751 -0.17454 D19 -0.63798 0.00000 0.00000 -0.00152 -0.00152 -0.63950 D20 0.78928 0.00009 0.00000 0.00430 0.00430 0.79358 D21 2.86049 0.00006 0.00000 0.00219 0.00219 2.86267 D22 2.69186 -0.00007 0.00000 -0.00585 -0.00585 2.68601 D23 -2.16407 0.00002 0.00000 -0.00003 -0.00003 -2.16410 D24 -0.09286 -0.00001 0.00000 -0.00214 -0.00214 -0.09500 D25 -0.02236 -0.00002 0.00000 -0.00218 -0.00218 -0.02454 D26 3.12366 -0.00003 0.00000 -0.00236 -0.00236 3.12130 D27 3.13671 0.00000 0.00000 -0.00171 -0.00171 3.13500 D28 -0.00045 -0.00001 0.00000 -0.00189 -0.00189 -0.00234 D29 0.00056 0.00000 0.00000 -0.00052 -0.00052 0.00004 D30 -3.13690 0.00000 0.00000 -0.00047 -0.00047 -3.13737 D31 3.13789 0.00001 0.00000 -0.00035 -0.00035 3.13754 D32 0.00044 0.00001 0.00000 -0.00030 -0.00030 0.00013 D33 0.02382 0.00000 0.00000 0.00126 0.00126 0.02508 D34 -3.13596 0.00001 0.00000 0.00179 0.00179 -3.13417 D35 -3.12207 0.00000 0.00000 0.00121 0.00121 -3.12086 D36 0.00133 0.00001 0.00000 0.00174 0.00174 0.00307 D37 0.88048 -0.00003 0.00000 -0.00134 -0.00134 0.87914 D38 -1.02041 0.00006 0.00000 -0.00529 -0.00529 -1.02571 D39 2.68817 -0.00005 0.00000 -0.00669 -0.00669 2.68148 D40 -1.28468 -0.00013 0.00000 -0.00528 -0.00528 -1.28996 D41 3.09761 -0.00005 0.00000 -0.00922 -0.00923 3.08838 D42 0.52301 -0.00015 0.00000 -0.01063 -0.01063 0.51238 D43 3.06410 -0.00006 0.00000 -0.00369 -0.00369 3.06041 D44 1.16321 0.00002 0.00000 -0.00764 -0.00764 1.15556 D45 -1.41139 -0.00008 0.00000 -0.00904 -0.00904 -1.42044 D46 -0.87792 -0.00015 0.00000 -0.00209 -0.00209 -0.88001 D47 1.02245 -0.00006 0.00000 -0.00075 -0.00076 1.02169 D48 -2.67233 -0.00013 0.00000 -0.00421 -0.00422 -2.67655 D49 1.29208 -0.00006 0.00000 -0.00091 -0.00091 1.29117 D50 -3.09074 0.00003 0.00000 0.00042 0.00043 -3.09031 D51 -0.50233 -0.00005 0.00000 -0.00304 -0.00303 -0.50537 D52 -3.06117 -0.00005 0.00000 -0.00093 -0.00093 -3.06209 D53 -1.16080 0.00004 0.00000 0.00041 0.00041 -1.16039 D54 1.42761 -0.00004 0.00000 -0.00305 -0.00305 1.42455 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.018866 0.001800 NO RMS Displacement 0.004862 0.001200 NO Predicted change in Energy=-4.405564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199279 0.345360 -0.463605 2 6 0 -2.181479 1.804355 -0.416073 3 6 0 -0.992298 2.456473 0.116961 4 6 0 0.080050 1.739773 0.532608 5 6 0 0.062041 0.292773 0.486140 6 6 0 -1.027493 -0.368943 0.026165 7 6 0 -3.368945 -0.314613 -0.756608 8 6 0 -3.333293 2.509826 -0.666201 9 1 0 -0.996053 3.545812 0.151535 10 1 0 0.978054 2.224514 0.914299 11 1 0 0.947352 -0.237652 0.835347 12 1 0 -1.058565 -1.457848 -0.008458 13 1 0 -4.104221 0.036315 -1.474488 14 1 0 -4.079432 2.222016 -1.400671 15 16 0 -4.589075 1.063773 0.732232 16 8 0 -4.118096 1.011368 2.074859 17 8 0 -5.934677 1.090181 0.261823 18 1 0 -3.421089 3.555295 -0.393306 19 1 0 -3.483679 -1.372160 -0.547732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459877 0.000000 3 C 2.500132 1.457235 0.000000 4 C 2.851696 2.453299 1.355120 0.000000 5 C 2.453232 2.851709 2.435060 1.447858 0.000000 6 C 1.457115 2.500096 2.827093 2.435122 1.355186 7 C 1.374603 2.452766 3.753730 4.216413 3.699324 8 C 2.451927 1.373656 2.469099 3.698788 4.215626 9 H 3.474054 2.181763 1.089895 2.136584 3.437119 10 H 3.940214 3.453848 2.138186 1.089529 2.180372 11 H 3.453761 3.940231 3.396561 2.180384 1.089528 12 H 2.181730 3.474054 3.916890 3.437146 2.136600 13 H 2.178577 2.818359 4.251346 4.943514 4.611678 14 H 2.816897 2.178555 3.447980 4.612094 4.943059 15 S 2.767177 2.768319 3.905762 4.722029 4.721005 16 O 3.251035 3.253315 3.961351 4.531395 4.529233 17 O 3.877396 3.880217 5.129800 6.055760 6.053660 18 H 3.435324 2.145448 2.714186 4.051100 4.852800 19 H 2.146307 3.435594 4.615975 4.852981 4.051299 6 7 8 9 10 6 C 0.000000 7 C 2.469429 0.000000 8 C 3.752785 2.826110 0.000000 9 H 3.916888 4.621496 2.684149 0.000000 10 H 3.396619 5.304290 4.600771 2.494942 0.000000 11 H 2.138229 4.601158 5.303508 4.308018 2.463623 12 H 1.089898 2.684133 4.620546 5.006608 4.308026 13 H 3.447093 1.085880 2.714022 4.961979 6.026943 14 H 4.250089 2.711844 1.085819 3.697162 5.562126 15 S 3.903341 2.367554 2.371428 4.405399 5.689762 16 O 3.956543 3.215067 3.220978 4.457548 5.365572 17 O 5.124942 3.097358 3.105449 5.516547 7.035501 18 H 4.615723 3.887274 1.084060 2.485506 4.778417 19 H 2.714526 1.084066 3.886704 5.555512 5.914445 11 12 13 14 15 11 H 0.000000 12 H 2.494911 0.000000 13 H 5.561365 3.695645 0.000000 14 H 6.026466 4.960372 2.187088 0.000000 15 S 5.688265 4.401329 2.482009 2.480028 0.000000 16 O 5.362388 4.449491 3.680868 3.680553 1.423803 17 O 7.032381 5.508355 2.734224 2.736215 1.425701 18 H 5.914331 5.555289 3.744175 1.796060 2.972997 19 H 4.778498 2.485827 1.796595 3.741728 2.965465 16 17 18 19 16 O 0.000000 17 O 2.567738 0.000000 18 H 3.612371 3.581076 0.000000 19 H 3.600233 3.567337 4.930272 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 0.655973 -0.727231 -0.647650 2 6 0 0.658041 0.732637 -0.643079 3 6 0 1.804929 1.412755 -0.055182 4 6 0 2.854616 0.720025 0.449429 5 6 0 2.852168 -0.727825 0.445545 6 6 0 1.800121 -1.414324 -0.062830 7 6 0 -0.486751 -1.407906 -0.994633 8 6 0 -0.481455 1.418190 -0.987314 9 1 0 1.789522 2.502539 -0.053769 10 1 0 3.722084 1.225298 0.872834 11 1 0 3.717852 -1.238313 0.866337 12 1 0 1.780773 -2.504045 -0.066527 13 1 0 -1.177538 -1.086126 -1.768200 14 1 0 -1.176479 1.100942 -1.758869 15 16 0 -1.811669 0.000855 0.371127 16 8 0 -1.427242 -0.006898 1.742029 17 8 0 -3.124545 -0.000876 -0.184731 18 1 0 -0.595615 2.470274 -0.752212 19 1 0 -0.605459 -2.459979 -0.761718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039839 0.7005641 0.6543111 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 337.6653665115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001964 0.000341 -0.000450 Ang= 0.23 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) = 0.400449714573E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0001 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 -0.000491305 -0.000223943 0.000007224 2 6 0.000115445 -0.000248762 -0.000207392 3 6 0.000291861 -0.000064378 0.000178832 4 6 -0.000208008 0.000226144 -0.000125644 5 6 -0.000250870 -0.000231865 -0.000133511 6 6 0.000318232 0.000074008 0.000207427 7 6 0.000421170 -0.000008058 0.000094036 8 6 -0.000218936 0.000494804 -0.000036029 9 1 0.000014008 -0.000006494 0.000030177 10 1 -0.000013966 0.000010318 -0.000001008 11 1 -0.000014735 -0.000010173 0.000000971 12 1 0.000021409 0.000004638 0.000006353 13 1 -0.000010760 0.000122113 0.000142043 14 1 0.000054248 -0.000110249 0.000022178 15 16 -0.000072332 -0.000157914 -0.000112512 16 8 0.000067404 0.000045290 0.000005222 17 8 -0.000019319 0.000076337 0.000031672 18 1 -0.000039230 0.000029169 0.000004947 19 1 0.000035687 -0.000020988 -0.000114987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494804 RMS 0.000163999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382667 RMS 0.000078821 Search for a saddle point. Step number 18 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 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05559 0.00218 0.00586 0.00779 0.01084 Eigenvalues --- 0.01151 0.01251 0.01617 0.01894 0.02230 Eigenvalues --- 0.02479 0.02619 0.02720 0.02824 0.02965 Eigenvalues --- 0.03357 0.03535 0.03886 0.03971 0.04295 Eigenvalues --- 0.04530 0.05030 0.05262 0.05995 0.10009 Eigenvalues --- 0.10324 0.10560 0.10906 0.11427 0.11539 Eigenvalues --- 0.14964 0.15332 0.16091 0.25723 0.25781 Eigenvalues --- 0.26177 0.26322 0.27038 0.27050 0.27690 Eigenvalues --- 0.28122 0.32115 0.37754 0.40103 0.47855 Eigenvalues --- 0.50086 0.51334 0.52001 0.53510 0.54321 Eigenvalues --- 0.71371 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.65024 -0.53716 -0.20455 0.17998 -0.17860 A31 D12 A28 A22 D51 1 0.17142 0.15722 0.12006 0.09413 -0.09247 RFO step: Lambda0=1.745829136D-07 Lambda=-5.72194095D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291719 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75877 0.00013 0.00000 -0.00009 -0.00009 2.75868 R2 2.75355 0.00012 0.00000 0.00059 0.00059 2.75414 R3 2.59762 -0.00038 0.00000 -0.00106 -0.00106 2.59656 R4 2.75378 0.00012 0.00000 0.00042 0.00042 2.75419 R5 2.59583 0.00029 0.00000 0.00175 0.00175 2.59758 R6 2.56081 -0.00029 0.00000 -0.00067 -0.00067 2.56014 R7 2.05960 -0.00001 0.00000 0.00001 0.00001 2.05961 R8 2.73605 0.00011 0.00000 0.00026 0.00026 2.73632 R9 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05892 R10 2.56093 -0.00032 0.00000 -0.00084 -0.00084 2.56009 R11 2.05891 -0.00001 0.00000 0.00002 0.00002 2.05893 R12 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05961 R13 2.05202 -0.00005 0.00000 -0.00019 -0.00019 2.05182 R14 4.47403 0.00002 0.00000 0.00346 0.00346 4.47748 R15 2.04859 -0.00001 0.00000 -0.00011 -0.00011 2.04848 R16 2.05190 -0.00002 0.00000 0.00009 0.00009 2.05199 R17 4.48135 0.00003 0.00000 -0.00643 -0.00643 4.47492 R18 2.04858 0.00003 0.00000 -0.00022 -0.00022 2.04835 R19 2.69060 0.00003 0.00000 0.00006 0.00006 2.69066 R20 2.69419 0.00001 0.00000 0.00008 0.00008 2.69427 A1 2.05915 -0.00005 0.00000 -0.00011 -0.00011 2.05904 A2 2.09110 0.00008 0.00000 0.00089 0.00089 2.09199 A3 2.11832 -0.00003 0.00000 -0.00050 -0.00050 2.11782 A4 2.05906 -0.00004 0.00000 -0.00021 -0.00021 2.05885 A5 2.09106 0.00005 0.00000 0.00153 0.00153 2.09259 A6 2.11887 -0.00001 0.00000 -0.00145 -0.00145 2.11742 A7 2.11915 -0.00001 0.00000 0.00011 0.00010 2.11926 A8 2.04437 0.00003 0.00000 -0.00001 -0.00001 2.04436 A9 2.11953 -0.00002 0.00000 -0.00010 -0.00010 2.11944 A10 2.10468 0.00005 0.00000 0.00004 0.00004 2.10472 A11 2.12278 -0.00004 0.00000 0.00006 0.00006 2.12284 A12 2.05572 -0.00001 0.00000 -0.00010 -0.00010 2.05562 A13 2.10469 0.00005 0.00000 0.00001 0.00001 2.10470 A14 2.05574 -0.00001 0.00000 -0.00011 -0.00011 2.05563 A15 2.12275 -0.00004 0.00000 0.00010 0.00010 2.12285 A16 2.11913 0.00000 0.00000 0.00008 0.00008 2.11921 A17 2.04448 0.00002 0.00000 -0.00012 -0.00012 2.04436 A18 2.11945 -0.00002 0.00000 0.00003 0.00003 2.11948 A19 2.16751 -0.00001 0.00000 -0.00047 -0.00047 2.16704 A20 1.59575 -0.00001 0.00000 -0.00116 -0.00116 1.59460 A21 2.11456 -0.00001 0.00000 0.00016 0.00016 2.11472 A22 1.44912 -0.00010 0.00000 -0.00447 -0.00447 1.44465 A23 1.95086 0.00003 0.00000 0.00109 0.00110 1.95196 A24 1.97387 0.00009 0.00000 0.00325 0.00325 1.97712 A25 2.16909 -0.00011 0.00000 -0.00330 -0.00331 2.16578 A26 1.59428 -0.00015 0.00000 -0.00007 -0.00007 1.59421 A27 2.11456 0.00011 0.00000 0.00136 0.00136 2.11592 A28 1.44382 0.00002 0.00000 0.00026 0.00026 1.44409 A29 1.95008 0.00002 0.00000 0.00168 0.00168 1.95176 A30 1.97876 0.00006 0.00000 -0.00030 -0.00030 1.97846 A31 1.27790 0.00010 0.00000 0.00208 0.00208 1.27998 A32 1.98351 -0.00008 0.00000 -0.00202 -0.00202 1.98149 A33 1.86471 0.00007 0.00000 0.00296 0.00297 1.86767 A34 1.98598 -0.00004 0.00000 0.00040 0.00040 1.98638 A35 1.86913 -0.00004 0.00000 -0.00302 -0.00302 1.86611 A36 2.24468 0.00003 0.00000 0.00037 0.00036 2.24504 D1 0.00112 -0.00002 0.00000 -0.00246 -0.00246 -0.00134 D2 -2.96279 0.00000 0.00000 -0.00149 -0.00149 -2.96428 D3 2.96237 -0.00001 0.00000 -0.00077 -0.00077 2.96159 D4 -0.00154 0.00001 0.00000 0.00020 0.00020 -0.00135 D5 -0.02504 0.00000 0.00000 0.00003 0.00003 -0.02501 D6 3.13348 0.00001 0.00000 0.00035 0.00035 3.13383 D7 -2.98333 -0.00002 0.00000 -0.00183 -0.00183 -2.98516 D8 0.17519 -0.00001 0.00000 -0.00151 -0.00151 0.17367 D9 0.64726 -0.00011 0.00000 -0.00360 -0.00360 0.64366 D10 -0.79335 0.00002 0.00000 0.00258 0.00257 -0.79078 D11 -2.85752 -0.00007 0.00000 -0.00064 -0.00064 -2.85815 D12 -2.68094 -0.00009 0.00000 -0.00181 -0.00181 -2.68274 D13 2.16164 0.00003 0.00000 0.00437 0.00436 2.16600 D14 0.09748 -0.00006 0.00000 0.00115 0.00115 0.09863 D15 0.02333 0.00003 0.00000 0.00367 0.00367 0.02700 D16 -3.13547 0.00002 0.00000 0.00386 0.00386 -3.13161 D17 2.98426 0.00001 0.00000 0.00301 0.00301 2.98727 D18 -0.17454 0.00001 0.00000 0.00319 0.00320 -0.17135 D19 -0.63950 0.00003 0.00000 -0.00105 -0.00105 -0.64055 D20 0.79358 -0.00004 0.00000 -0.00055 -0.00055 0.79303 D21 2.86267 -0.00004 0.00000 -0.00048 -0.00048 2.86219 D22 2.68601 0.00006 0.00000 -0.00019 -0.00019 2.68582 D23 -2.16410 -0.00002 0.00000 0.00031 0.00031 -2.16379 D24 -0.09500 -0.00002 0.00000 0.00038 0.00038 -0.09462 D25 -0.02454 -0.00002 0.00000 -0.00237 -0.00237 -0.02691 D26 3.12130 -0.00001 0.00000 -0.00169 -0.00169 3.11962 D27 3.13500 -0.00001 0.00000 -0.00257 -0.00257 3.13244 D28 -0.00234 0.00000 0.00000 -0.00188 -0.00188 -0.00422 D29 0.00004 0.00000 0.00000 -0.00021 -0.00021 -0.00017 D30 -3.13737 0.00001 0.00000 0.00000 0.00000 -3.13736 D31 3.13754 -0.00001 0.00000 -0.00087 -0.00087 3.13667 D32 0.00013 0.00000 0.00000 -0.00065 -0.00065 -0.00052 D33 0.02508 0.00001 0.00000 0.00137 0.00137 0.02645 D34 -3.13417 0.00000 0.00000 0.00104 0.00104 -3.13313 D35 -3.12086 0.00000 0.00000 0.00115 0.00115 -3.11972 D36 0.00307 -0.00001 0.00000 0.00081 0.00081 0.00389 D37 0.87914 0.00003 0.00000 -0.00131 -0.00131 0.87782 D38 -1.02571 0.00004 0.00000 -0.00284 -0.00284 -1.02855 D39 2.68148 -0.00001 0.00000 -0.00475 -0.00475 2.67673 D40 -1.28996 0.00004 0.00000 -0.00123 -0.00124 -1.29120 D41 3.08838 0.00004 0.00000 -0.00276 -0.00276 3.08562 D42 0.51238 0.00000 0.00000 -0.00467 -0.00468 0.50771 D43 3.06041 0.00004 0.00000 -0.00069 -0.00069 3.05972 D44 1.15556 0.00004 0.00000 -0.00222 -0.00221 1.15335 D45 -1.42044 0.00000 0.00000 -0.00413 -0.00413 -1.42456 D46 -0.88001 0.00011 0.00000 0.00221 0.00221 -0.87780 D47 1.02169 0.00007 0.00000 0.00066 0.00066 1.02236 D48 -2.67655 0.00000 0.00000 -0.00220 -0.00220 -2.67875 D49 1.29117 0.00002 0.00000 -0.00114 -0.00114 1.29004 D50 -3.09031 -0.00002 0.00000 -0.00268 -0.00268 -3.09299 D51 -0.50537 -0.00009 0.00000 -0.00555 -0.00554 -0.51091 D52 -3.06209 0.00005 0.00000 0.00080 0.00080 -3.06130 D53 -1.16039 0.00001 0.00000 -0.00075 -0.00075 -1.16114 D54 1.42455 -0.00006 0.00000 -0.00361 -0.00361 1.42094 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.017217 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-2.773449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199504 0.344050 -0.462366 2 6 0 -2.182400 1.803014 -0.415120 3 6 0 -0.993714 2.455594 0.119053 4 6 0 0.079847 1.739722 0.531829 5 6 0 0.063197 0.292610 0.484026 6 6 0 -1.026291 -0.369570 0.025919 7 6 0 -3.367748 -0.317327 -0.755236 8 6 0 -3.334290 2.510161 -0.665250 9 1 0 -0.999258 3.544821 0.156925 10 1 0 0.977914 2.224890 0.912845 11 1 0 0.949774 -0.237156 0.831051 12 1 0 -1.056722 -1.458491 -0.008781 13 1 0 -4.104486 0.034343 -1.471099 14 1 0 -4.078375 2.220829 -1.401276 15 16 0 -4.589764 1.066375 0.730032 16 8 0 -4.120012 1.013005 2.073085 17 8 0 -5.934742 1.099292 0.258123 18 1 0 -3.422540 3.555469 -0.392355 19 1 0 -3.481063 -1.375011 -0.546577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459830 0.000000 3 C 2.500119 1.457455 0.000000 4 C 2.851626 2.453259 1.354765 0.000000 5 C 2.453186 2.851752 2.434906 1.447998 0.000000 6 C 1.457430 2.500245 2.826886 2.434872 1.354743 7 C 1.374040 2.452871 3.753599 4.215910 3.698537 8 C 2.453760 1.374581 2.469090 3.699042 4.216786 9 H 3.474053 2.181960 1.089899 2.136212 3.436958 10 H 3.940146 3.453847 2.137907 1.089534 2.180435 11 H 3.453792 3.940273 3.396320 2.180448 1.089540 12 H 2.181936 3.474145 3.916679 3.436949 2.136219 13 H 2.177709 2.817393 4.250640 4.942538 4.610726 14 H 2.816737 2.177566 3.446977 4.610767 4.942167 15 S 2.767111 2.765757 3.903178 4.722070 4.723270 16 O 3.250286 3.251095 3.958919 4.532373 4.532474 17 O 3.878336 3.876667 5.125685 6.054779 6.056157 18 H 3.437140 2.146989 2.714859 4.051885 4.854344 19 H 2.145846 3.435644 4.615572 4.852279 4.050294 6 7 8 9 10 6 C 0.000000 7 C 2.468876 0.000000 8 C 3.754653 2.829117 0.000000 9 H 3.916675 4.621468 2.683071 0.000000 10 H 3.396277 5.303785 4.600747 2.494563 0.000000 11 H 2.137898 4.600405 5.304703 4.307728 2.463565 12 H 1.089900 2.683335 4.622604 5.006385 4.307718 13 H 3.446664 1.085779 2.715192 4.961487 6.025984 14 H 4.249972 2.713779 1.085868 3.696202 5.560687 15 S 3.905899 2.369383 2.368025 4.400327 5.689869 16 O 3.958978 3.214822 3.218277 4.452063 5.366905 17 O 5.128777 3.102122 3.099276 5.509070 7.034234 18 H 4.617671 3.890146 1.083941 2.484777 4.778911 19 H 2.713774 1.084008 3.889754 5.555089 5.913686 11 12 13 14 15 11 H 0.000000 12 H 2.494595 0.000000 13 H 5.560499 3.695374 0.000000 14 H 6.025551 4.960527 2.187756 0.000000 15 S 5.691738 4.404904 2.479024 2.477247 0.000000 16 O 5.367335 4.452663 3.676854 3.678553 1.423835 17 O 7.036398 5.514396 2.733891 2.730851 1.425744 18 H 5.915899 5.557340 3.745273 1.797027 2.969470 19 H 4.777541 2.484678 1.797130 3.743976 2.969733 16 17 18 19 16 O 0.000000 17 O 2.568029 0.000000 18 H 3.609569 3.573106 0.000000 19 H 3.601875 3.576346 4.933239 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 0.656899 -0.729757 -0.644346 2 6 0 0.655775 0.730072 -0.643474 3 6 0 1.801183 1.414012 -0.056583 4 6 0 2.853678 0.725012 0.446332 5 6 0 2.855168 -0.722984 0.444548 6 6 0 1.804007 -1.412871 -0.059879 7 6 0 -0.483381 -1.414581 -0.988966 8 6 0 -0.485151 1.414536 -0.988830 9 1 0 1.781903 2.503738 -0.054499 10 1 0 3.720567 1.233161 0.867489 11 1 0 3.723317 -1.230399 0.864004 12 1 0 1.787182 -2.502640 -0.061087 13 1 0 -1.176668 -1.094992 -1.761061 14 1 0 -1.177813 1.092764 -1.760705 15 16 0 -1.811816 0.000219 0.370290 16 8 0 -1.427997 -0.004672 1.741408 17 8 0 -3.124290 0.001407 -0.186629 18 1 0 -0.601470 2.466795 -0.756129 19 1 0 -0.598738 -2.466442 -0.753691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052586 0.7006533 0.6540651 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 337.6756628552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001246 -0.000011 -0.000555 Ang= 0.16 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) = 0.400390933891E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0001 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 0.000042368 0.000050279 0.000045502 2 6 -0.000212242 0.000426442 -0.000049172 3 6 -0.000096137 0.000055339 -0.000028973 4 6 0.000093521 -0.000015424 0.000036094 5 6 0.000127636 0.000025142 -0.000003433 6 6 -0.000087601 -0.000062380 0.000019556 7 6 -0.000080981 0.000049244 0.000002597 8 6 0.000405704 -0.000481280 0.000011024 9 1 0.000013043 0.000008374 -0.000028820 10 1 -0.000005778 0.000004378 0.000021448 11 1 -0.000005844 -0.000004401 0.000022980 12 1 0.000000271 -0.000007552 -0.000005292 13 1 -0.000045685 -0.000010790 -0.000010919 14 1 -0.000029211 0.000088003 -0.000075103 15 16 -0.000140621 -0.000133326 0.000098929 16 8 0.000022244 0.000060849 0.000000988 17 8 -0.000003277 0.000006003 0.000057337 18 1 0.000023390 -0.000029720 -0.000000269 19 1 -0.000020803 -0.000029179 -0.000114474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481280 RMS 0.000117194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441436 RMS 0.000062631 Search for a saddle point. Step number 19 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 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05495 -0.00007 0.00568 0.00740 0.01042 Eigenvalues --- 0.01148 0.01252 0.01630 0.01847 0.02135 Eigenvalues --- 0.02495 0.02579 0.02663 0.02757 0.02962 Eigenvalues --- 0.03150 0.03547 0.04003 0.04239 0.04335 Eigenvalues --- 0.04507 0.05015 0.05274 0.06039 0.10121 Eigenvalues --- 0.10413 0.10742 0.10906 0.11432 0.11556 Eigenvalues --- 0.14969 0.15331 0.16103 0.25724 0.25794 Eigenvalues --- 0.26189 0.26321 0.27050 0.27069 0.27692 Eigenvalues --- 0.28122 0.32276 0.38118 0.40106 0.48150 Eigenvalues --- 0.50086 0.51335 0.52084 0.53517 0.54322 Eigenvalues --- 0.71531 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.62962 -0.55886 -0.19691 0.19374 -0.16823 A31 D12 A28 A22 D42 1 0.16465 0.15710 0.11352 0.11334 0.10620 RFO step: Lambda0=2.375538500D-07 Lambda=-8.24451281D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.09847765 RMS(Int)= 0.00989536 Iteration 2 RMS(Cart)= 0.01090541 RMS(Int)= 0.00080289 Iteration 3 RMS(Cart)= 0.00017049 RMS(Int)= 0.00078641 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00078641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 -0.00001 0.00000 0.01161 0.01159 2.77026 R2 2.75414 0.00004 0.00000 -0.00356 -0.00350 2.75064 R3 2.59656 0.00013 0.00000 -0.01261 -0.01257 2.58399 R4 2.75419 0.00000 0.00000 0.00318 0.00291 2.75710 R5 2.59758 -0.00044 0.00000 0.01615 0.01635 2.61393 R6 2.56014 0.00011 0.00000 -0.00404 -0.00409 2.55605 R7 2.05961 0.00001 0.00000 0.00036 0.00036 2.05997 R8 2.73632 0.00004 0.00000 -0.00017 0.00007 2.73639 R9 2.05892 0.00000 0.00000 0.00013 0.00013 2.05905 R10 2.56009 0.00014 0.00000 -0.00427 -0.00398 2.55612 R11 2.05893 0.00000 0.00000 0.00024 0.00024 2.05917 R12 2.05961 0.00001 0.00000 0.00011 0.00011 2.05972 R13 2.05182 0.00003 0.00000 0.00541 0.00541 2.05724 R14 4.47748 0.00001 0.00000 -0.05673 -0.05703 4.42045 R15 2.04848 0.00001 0.00000 -0.00433 -0.00433 2.04415 R16 2.05199 0.00005 0.00000 -0.00802 -0.00802 2.04398 R17 4.47492 0.00013 0.00000 0.10007 0.10009 4.57501 R18 2.04835 -0.00003 0.00000 -0.00328 -0.00328 2.04507 R19 2.69066 0.00001 0.00000 -0.00029 -0.00029 2.69037 R20 2.69427 -0.00002 0.00000 -0.00505 -0.00505 2.68922 A1 2.05904 -0.00001 0.00000 0.00336 0.00265 2.06169 A2 2.09199 -0.00002 0.00000 -0.02181 -0.02260 2.06938 A3 2.11782 0.00003 0.00000 0.01134 0.01191 2.12973 A4 2.05885 0.00004 0.00000 -0.00849 -0.00943 2.04942 A5 2.09259 -0.00007 0.00000 0.02488 0.02447 2.11705 A6 2.11742 0.00003 0.00000 -0.01812 -0.01680 2.10062 A7 2.11926 0.00000 0.00000 0.00495 0.00379 2.12304 A8 2.04436 0.00000 0.00000 -0.00203 -0.00144 2.04292 A9 2.11944 0.00000 0.00000 -0.00295 -0.00237 2.11707 A10 2.10472 -0.00002 0.00000 0.00149 0.00077 2.10549 A11 2.12284 0.00000 0.00000 -0.00055 -0.00027 2.12256 A12 2.05562 0.00001 0.00000 -0.00086 -0.00059 2.05503 A13 2.10470 -0.00001 0.00000 -0.00002 -0.00036 2.10434 A14 2.05563 0.00001 0.00000 0.00002 0.00012 2.05575 A15 2.12285 0.00000 0.00000 0.00007 0.00017 2.12302 A16 2.11921 0.00000 0.00000 0.00130 0.00081 2.12002 A17 2.04436 0.00000 0.00000 -0.00169 -0.00145 2.04291 A18 2.11948 0.00000 0.00000 0.00046 0.00071 2.12019 A19 2.16704 0.00001 0.00000 -0.03540 -0.03621 2.13083 A20 1.59460 0.00000 0.00000 -0.00658 -0.00812 1.58648 A21 2.11472 0.00002 0.00000 0.03427 0.03409 2.14881 A22 1.44465 0.00003 0.00000 0.06771 0.06972 1.51437 A23 1.95196 -0.00004 0.00000 -0.00172 -0.00042 1.95154 A24 1.97712 0.00001 0.00000 -0.06350 -0.06228 1.91484 A25 2.16578 0.00011 0.00000 -0.02611 -0.02975 2.13603 A26 1.59421 0.00013 0.00000 -0.04906 -0.04897 1.54524 A27 2.11592 -0.00011 0.00000 0.02536 0.02587 2.14179 A28 1.44409 0.00002 0.00000 -0.06331 -0.06452 1.37956 A29 1.95176 -0.00002 0.00000 0.02093 0.02182 1.97358 A30 1.97846 -0.00006 0.00000 0.04765 0.04739 2.02585 A31 1.27998 -0.00012 0.00000 -0.00156 -0.00248 1.27750 A32 1.98149 0.00008 0.00000 -0.02084 -0.02376 1.95773 A33 1.86767 0.00001 0.00000 -0.04853 -0.04778 1.81989 A34 1.98638 -0.00002 0.00000 -0.13161 -0.13205 1.85433 A35 1.86611 0.00006 0.00000 0.16535 0.16637 2.03248 A36 2.24504 -0.00004 0.00000 0.02595 0.02441 2.26945 D1 -0.00134 0.00000 0.00000 0.06470 0.06450 0.06316 D2 -2.96428 -0.00001 0.00000 0.07738 0.07701 -2.88727 D3 2.96159 0.00001 0.00000 0.02208 0.02218 2.98377 D4 -0.00135 0.00000 0.00000 0.03476 0.03468 0.03334 D5 -0.02501 0.00001 0.00000 0.00956 0.00939 -0.01562 D6 3.13383 0.00000 0.00000 0.00439 0.00416 3.13798 D7 -2.98516 0.00000 0.00000 0.05643 0.05700 -2.92816 D8 0.17367 -0.00001 0.00000 0.05126 0.05177 0.22544 D9 0.64366 -0.00003 0.00000 0.01684 0.01625 0.65990 D10 -0.79078 -0.00007 0.00000 -0.06309 -0.06335 -0.85413 D11 -2.85815 -0.00008 0.00000 0.00692 0.00749 -2.85066 D12 -2.68274 -0.00002 0.00000 -0.02825 -0.02897 -2.71171 D13 2.16600 -0.00006 0.00000 -0.10817 -0.10856 2.05744 D14 0.09863 -0.00007 0.00000 -0.03816 -0.03772 0.06091 D15 0.02700 0.00000 0.00000 -0.10164 -0.10142 -0.07442 D16 -3.13161 -0.00001 0.00000 -0.10302 -0.10289 3.04868 D17 2.98727 -0.00001 0.00000 -0.10987 -0.10937 2.87790 D18 -0.17135 -0.00001 0.00000 -0.11125 -0.11083 -0.28218 D19 -0.64055 -0.00006 0.00000 0.09148 0.09056 -0.54999 D20 0.79303 0.00004 0.00000 -0.01664 -0.01599 0.77704 D21 2.86219 0.00002 0.00000 0.01617 0.01632 2.87851 D22 2.68582 -0.00007 0.00000 0.10339 0.10249 2.78831 D23 -2.16379 0.00003 0.00000 -0.00473 -0.00406 -2.16785 D24 -0.09462 0.00001 0.00000 0.02808 0.02825 -0.06637 D25 -0.02691 0.00001 0.00000 0.06228 0.06251 0.03560 D26 3.11962 0.00001 0.00000 0.04180 0.04192 -3.12165 D27 3.13244 0.00002 0.00000 0.06370 0.06403 -3.08672 D28 -0.00422 0.00002 0.00000 0.04323 0.04343 0.03921 D29 -0.00017 -0.00001 0.00000 0.01606 0.01613 0.01595 D30 -3.13736 0.00001 0.00000 -0.00155 -0.00150 -3.13886 D31 3.13667 -0.00001 0.00000 0.03577 0.03594 -3.11057 D32 -0.00052 0.00000 0.00000 0.01815 0.01832 0.01780 D33 0.02645 0.00000 0.00000 -0.05172 -0.05167 -0.02522 D34 -3.13313 0.00000 0.00000 -0.04635 -0.04622 3.10383 D35 -3.11972 -0.00002 0.00000 -0.03342 -0.03335 3.13012 D36 0.00389 -0.00001 0.00000 -0.02804 -0.02791 -0.02402 D37 0.87782 -0.00003 0.00000 0.04365 0.04415 0.92197 D38 -1.02855 0.00005 0.00000 0.18595 0.18601 -0.84253 D39 2.67673 0.00000 0.00000 0.23201 0.23118 2.90791 D40 -1.29120 -0.00004 0.00000 0.08239 0.08231 -1.20889 D41 3.08562 0.00004 0.00000 0.22469 0.22417 -2.97339 D42 0.50771 -0.00001 0.00000 0.27075 0.26934 0.77705 D43 3.05972 -0.00002 0.00000 0.05809 0.05923 3.11895 D44 1.15335 0.00007 0.00000 0.20039 0.20110 1.35445 D45 -1.42456 0.00002 0.00000 0.24645 0.24627 -1.17829 D46 -0.87780 -0.00012 0.00000 -0.00805 -0.00914 -0.88694 D47 1.02236 -0.00007 0.00000 -0.00988 -0.01005 1.01230 D48 -2.67875 -0.00008 0.00000 0.08338 0.08319 -2.59555 D49 1.29004 -0.00002 0.00000 -0.02394 -0.02300 1.26703 D50 -3.09299 0.00002 0.00000 -0.02577 -0.02391 -3.11690 D51 -0.51091 0.00001 0.00000 0.06748 0.06934 -0.44157 D52 -3.06130 -0.00004 0.00000 -0.02604 -0.02674 -3.08804 D53 -1.16114 0.00001 0.00000 -0.02787 -0.02765 -1.18879 D54 1.42094 0.00000 0.00000 0.06538 0.06560 1.48654 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.548360 0.001800 NO RMS Displacement 0.105163 0.001200 NO Predicted change in Energy=-7.434993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204505 0.353672 -0.509589 2 6 0 -2.184406 1.818720 -0.461941 3 6 0 -0.982685 2.457499 0.063880 4 6 0 0.041427 1.734012 0.571119 5 6 0 -0.005021 0.286724 0.568243 6 6 0 -1.065800 -0.366477 0.041262 7 6 0 -3.379122 -0.274435 -0.818627 8 6 0 -3.330605 2.560677 -0.683438 9 1 0 -0.937432 3.545520 0.014267 10 1 0 0.930845 2.212160 0.980446 11 1 0 0.844152 -0.249600 0.990897 12 1 0 -1.100615 -1.455091 -0.000166 13 1 0 -4.069539 0.122843 -1.560676 14 1 0 -4.116300 2.228439 -1.348432 15 16 0 -4.528792 1.022876 0.752079 16 8 0 -3.865510 1.054634 2.011412 17 8 0 -5.902019 0.809112 0.445984 18 1 0 -3.407413 3.609136 -0.426538 19 1 0 -3.556836 -1.323803 -0.625354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465961 0.000000 3 C 2.499560 1.458993 0.000000 4 C 2.849120 2.455346 1.352601 0.000000 5 C 2.450293 2.856224 2.433614 1.448037 0.000000 6 C 1.455575 2.505908 2.825290 2.432849 1.352639 7 C 1.367387 2.436364 3.739679 4.203024 3.690917 8 C 2.483787 1.383233 2.466142 3.691597 4.218659 9 H 3.473873 2.182557 1.090091 2.133028 3.434535 10 H 3.937589 3.455440 2.135856 1.089605 2.180152 11 H 3.451045 3.944725 3.394862 2.180665 1.089667 12 H 2.179382 3.479321 3.914891 3.435259 2.134791 13 H 2.153234 2.763502 4.197437 4.903107 4.591238 14 H 2.805952 2.164705 3.444798 4.606064 4.934219 15 S 2.727994 2.757418 3.886725 4.628754 4.586962 16 O 3.099312 3.086651 3.751212 4.219023 4.192351 17 O 3.846057 3.957812 5.202213 6.016281 5.921353 18 H 3.471590 2.168545 2.728751 4.050420 4.858424 19 H 2.157805 3.433033 4.625964 4.871270 4.078463 6 7 8 9 10 6 C 0.000000 7 C 2.469684 0.000000 8 C 3.771308 2.838748 0.000000 9 H 3.914195 4.609514 2.680296 0.000000 10 H 3.393822 5.291090 4.588021 2.490343 0.000000 11 H 2.136208 4.594675 5.303740 4.304740 2.463309 12 H 1.089958 2.693589 4.643933 5.003293 4.305480 13 H 3.439199 1.088642 2.694180 4.899517 5.985515 14 H 4.239149 2.662424 1.081626 3.700925 5.558561 15 S 3.798404 2.339204 2.420990 4.450389 5.592333 16 O 3.706673 3.164193 3.133130 4.332060 5.040613 17 O 4.993478 3.022966 3.309945 5.685194 6.995871 18 H 4.637616 3.903417 1.082203 2.509813 4.769866 19 H 2.750656 1.081716 3.891496 5.566031 5.934720 11 12 13 14 15 11 H 0.000000 12 H 2.493498 0.000000 13 H 5.549199 3.706694 0.000000 14 H 6.018241 4.947784 2.116783 0.000000 15 S 5.526731 4.296346 2.523848 2.456761 0.000000 16 O 4.992334 4.241440 3.697252 3.567809 1.423682 17 O 6.850447 5.327208 2.802790 2.902277 1.423074 18 H 5.913947 5.581174 3.725443 1.805196 3.055384 19 H 4.809872 2.537936 1.797353 3.668006 2.889450 16 17 18 19 16 O 0.000000 17 O 2.580351 0.000000 18 H 3.560749 3.850258 0.000000 19 H 3.564376 3.346188 4.939205 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 0.602499 -0.699841 -0.728563 2 6 0 0.660373 0.764023 -0.675711 3 6 0 1.844803 1.368431 -0.075311 4 6 0 2.815279 0.616084 0.491859 5 6 0 2.728858 -0.829338 0.482124 6 6 0 1.684719 -1.452097 -0.110817 7 6 0 -0.567916 -1.294566 -1.110895 8 6 0 -0.448962 1.537941 -0.965125 9 1 0 1.923266 2.454814 -0.119037 10 1 0 3.690810 1.068769 0.956358 11 1 0 3.535199 -1.389619 0.954645 12 1 0 1.622251 -2.539269 -0.157320 13 1 0 -1.200098 -0.877374 -1.892840 14 1 0 -1.201231 1.228482 -1.678034 15 16 0 -1.775429 0.032692 0.389830 16 8 0 -1.190184 0.044580 1.687603 17 8 0 -3.132658 -0.142307 -0.000614 18 1 0 -0.512222 2.587864 -0.710523 19 1 0 -0.786293 -2.338764 -0.931808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9733913 0.7264801 0.6786231 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 339.1689565292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.016640 -0.009497 0.011612 Ang= -2.57 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) = 0.618843164949E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-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 0.000521184 0.005785037 0.002921700 2 6 -0.006391334 0.011062547 -0.001657106 3 6 -0.000382155 0.001484512 -0.000709135 4 6 0.001757829 0.000268253 -0.000186409 5 6 0.001732158 -0.000164945 0.000436128 6 6 -0.000317485 -0.001742910 -0.000691073 7 6 -0.003196945 -0.002944673 -0.005213167 8 6 0.012007455 -0.012570611 -0.001404228 9 1 -0.000754701 0.000173087 0.001169831 10 1 0.000143992 -0.000030892 -0.000060629 11 1 0.000164453 0.000013498 -0.000036267 12 1 -0.000357068 -0.000136568 0.000451474 13 1 -0.002086828 -0.000756876 0.001429813 14 1 -0.001648537 0.002530066 -0.002322589 15 16 -0.001233832 -0.001585030 0.003222765 16 8 -0.002140909 -0.000717622 0.002227898 17 8 -0.000728933 0.001795293 0.000256465 18 1 0.001359748 -0.001468704 0.000410690 19 1 0.001551907 -0.000993461 -0.000246162 ------------------------------------------------------------------- Cartesian Forces: Max 0.012570611 RMS 0.003327619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012797486 RMS 0.001861063 Search for a saddle point. Step number 20 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 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05591 0.00302 0.00652 0.00776 0.01049 Eigenvalues --- 0.01166 0.01259 0.01619 0.01856 0.02170 Eigenvalues --- 0.02486 0.02598 0.02664 0.02755 0.02960 Eigenvalues --- 0.03152 0.03572 0.04004 0.04242 0.04349 Eigenvalues --- 0.04494 0.04982 0.05296 0.06094 0.09952 Eigenvalues --- 0.10419 0.10903 0.10957 0.11433 0.11571 Eigenvalues --- 0.14890 0.15313 0.16032 0.25732 0.25800 Eigenvalues --- 0.26195 0.26318 0.27041 0.27092 0.27688 Eigenvalues --- 0.28121 0.32208 0.38300 0.40127 0.48011 Eigenvalues --- 0.50086 0.51337 0.52112 0.53502 0.54317 Eigenvalues --- 0.71513 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.63612 -0.54915 -0.21380 0.18842 -0.18148 A31 D12 A28 D51 A22 1 0.16531 0.15816 0.12214 -0.10025 0.09773 RFO step: Lambda0=4.304727669D-04 Lambda=-3.59229106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06443379 RMS(Int)= 0.00251434 Iteration 2 RMS(Cart)= 0.00275590 RMS(Int)= 0.00047655 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00047655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77026 -0.00086 0.00000 -0.00870 -0.00873 2.76154 R2 2.75064 0.00144 0.00000 0.00083 0.00087 2.75151 R3 2.58399 0.00529 0.00000 0.01855 0.01854 2.60253 R4 2.75710 0.00087 0.00000 -0.00277 -0.00287 2.75423 R5 2.61393 -0.01280 0.00000 -0.02225 -0.02221 2.59172 R6 2.55605 0.00186 0.00000 0.00467 0.00464 2.56068 R7 2.05997 0.00009 0.00000 -0.00059 -0.00059 2.05938 R8 2.73639 0.00133 0.00000 -0.00068 -0.00062 2.73578 R9 2.05905 0.00008 0.00000 -0.00010 -0.00010 2.05896 R10 2.55612 0.00229 0.00000 0.00515 0.00525 2.56137 R11 2.05917 0.00011 0.00000 -0.00023 -0.00023 2.05894 R12 2.05972 0.00013 0.00000 -0.00027 -0.00027 2.05945 R13 2.05724 0.00007 0.00000 -0.00297 -0.00297 2.05427 R14 4.42045 0.00258 0.00000 0.00891 0.00872 4.42917 R15 2.04415 0.00066 0.00000 0.00290 0.00290 2.04705 R16 2.04398 0.00185 0.00000 0.00636 0.00636 2.05034 R17 4.57501 0.00393 0.00000 -0.06975 -0.06960 4.50541 R18 2.04507 -0.00142 0.00000 0.00332 0.00332 2.04839 R19 2.69037 0.00096 0.00000 0.00178 0.00178 2.69215 R20 2.68922 0.00038 0.00000 0.00423 0.00423 2.69345 A1 2.06169 0.00010 0.00000 -0.00070 -0.00098 2.06071 A2 2.06938 -0.00012 0.00000 0.01680 0.01649 2.08588 A3 2.12973 0.00021 0.00000 -0.00924 -0.00920 2.12053 A4 2.04942 0.00089 0.00000 0.00847 0.00817 2.05759 A5 2.11705 -0.00200 0.00000 -0.02759 -0.02772 2.08933 A6 2.10062 0.00117 0.00000 0.02003 0.02047 2.12110 A7 2.12304 -0.00028 0.00000 -0.00361 -0.00402 2.11902 A8 2.04292 -0.00006 0.00000 0.00087 0.00108 2.04400 A9 2.11707 0.00034 0.00000 0.00277 0.00297 2.12004 A10 2.10549 -0.00024 0.00000 0.00018 -0.00010 2.10539 A11 2.12256 0.00019 0.00000 -0.00033 -0.00022 2.12234 A12 2.05503 0.00005 0.00000 0.00032 0.00042 2.05545 A13 2.10434 -0.00014 0.00000 0.00101 0.00087 2.10521 A14 2.05575 -0.00001 0.00000 -0.00012 -0.00008 2.05567 A15 2.12302 0.00015 0.00000 -0.00076 -0.00072 2.12230 A16 2.12002 -0.00027 0.00000 -0.00174 -0.00188 2.11814 A17 2.04291 0.00001 0.00000 0.00209 0.00215 2.04506 A18 2.12019 0.00025 0.00000 -0.00038 -0.00032 2.11987 A19 2.13083 -0.00039 0.00000 0.01466 0.01454 2.14537 A20 1.58648 0.00025 0.00000 0.00735 0.00641 1.59289 A21 2.14881 0.00056 0.00000 -0.01978 -0.02008 2.12872 A22 1.51437 -0.00055 0.00000 -0.04434 -0.04354 1.47083 A23 1.95154 -0.00016 0.00000 0.00317 0.00372 1.95526 A24 1.91484 0.00013 0.00000 0.04445 0.04507 1.95991 A25 2.13603 0.00339 0.00000 0.04620 0.04384 2.17987 A26 1.54524 0.00452 0.00000 0.04136 0.04125 1.58649 A27 2.14179 -0.00351 0.00000 -0.03432 -0.03410 2.10769 A28 1.37956 0.00019 0.00000 0.05600 0.05427 1.43383 A29 1.97358 -0.00040 0.00000 -0.02473 -0.02401 1.94957 A30 2.02585 -0.00185 0.00000 -0.03518 -0.03538 1.99046 A31 1.27750 -0.00375 0.00000 0.00064 0.00034 1.27783 A32 1.95773 0.00250 0.00000 0.03540 0.03407 1.99180 A33 1.81989 0.00092 0.00000 0.02281 0.02317 1.84306 A34 1.85433 0.00121 0.00000 0.07656 0.07594 1.93027 A35 2.03248 0.00078 0.00000 -0.08905 -0.08918 1.94330 A36 2.26945 -0.00206 0.00000 -0.02606 -0.02704 2.24241 D1 0.06316 -0.00077 0.00000 -0.03647 -0.03658 0.02658 D2 -2.88727 -0.00126 0.00000 -0.04421 -0.04441 -2.93168 D3 2.98377 0.00022 0.00000 -0.00433 -0.00428 2.97950 D4 0.03334 -0.00026 0.00000 -0.01206 -0.01210 0.02123 D5 -0.01562 0.00020 0.00000 -0.00715 -0.00724 -0.02286 D6 3.13798 0.00018 0.00000 -0.00341 -0.00354 3.13445 D7 -2.92816 -0.00078 0.00000 -0.04399 -0.04368 -2.97184 D8 0.22544 -0.00080 0.00000 -0.04025 -0.03997 0.18547 D9 0.65990 -0.00166 0.00000 -0.01560 -0.01580 0.64410 D10 -0.85413 -0.00118 0.00000 0.03242 0.03224 -0.82188 D11 -2.85066 -0.00169 0.00000 -0.02157 -0.02123 -2.87189 D12 -2.71171 -0.00064 0.00000 0.01918 0.01889 -2.69283 D13 2.05744 -0.00016 0.00000 0.06720 0.06693 2.12437 D14 0.06091 -0.00067 0.00000 0.01320 0.01346 0.07436 D15 -0.07442 0.00094 0.00000 0.06033 0.06040 -0.01402 D16 3.04868 0.00086 0.00000 0.06218 0.06221 3.11089 D17 2.87790 0.00105 0.00000 0.06253 0.06282 2.94072 D18 -0.28218 0.00097 0.00000 0.06438 0.06463 -0.21755 D19 -0.54999 -0.00164 0.00000 -0.08594 -0.08683 -0.63682 D20 0.77704 0.00095 0.00000 -0.00003 0.00076 0.77780 D21 2.87851 0.00073 0.00000 -0.02533 -0.02519 2.85332 D22 2.78831 -0.00209 0.00000 -0.09245 -0.09336 2.69495 D23 -2.16785 0.00049 0.00000 -0.00654 -0.00577 -2.17361 D24 -0.06637 0.00028 0.00000 -0.03183 -0.03172 -0.09809 D25 0.03560 -0.00051 0.00000 -0.03940 -0.03927 -0.00367 D26 -3.12165 -0.00035 0.00000 -0.02611 -0.02605 3.13549 D27 -3.08672 -0.00042 0.00000 -0.04130 -0.04113 -3.12785 D28 0.03921 -0.00026 0.00000 -0.02801 -0.02791 0.01131 D29 0.01595 -0.00017 0.00000 -0.00757 -0.00754 0.00841 D30 -3.13886 0.00006 0.00000 0.00376 0.00379 -3.13508 D31 -3.11057 -0.00033 0.00000 -0.02035 -0.02027 -3.13084 D32 0.01780 -0.00010 0.00000 -0.00902 -0.00894 0.00886 D33 -0.02522 0.00030 0.00000 0.03055 0.03058 0.00536 D34 3.10383 0.00032 0.00000 0.02666 0.02673 3.13056 D35 3.13012 0.00006 0.00000 0.01877 0.01881 -3.13426 D36 -0.02402 0.00008 0.00000 0.01488 0.01496 -0.00906 D37 0.92197 -0.00214 0.00000 -0.02999 -0.02956 0.89241 D38 -0.84253 -0.00156 0.00000 -0.10665 -0.10668 -0.94921 D39 2.90791 -0.00206 0.00000 -0.12879 -0.12903 2.77888 D40 -1.20889 -0.00174 0.00000 -0.04501 -0.04484 -1.25373 D41 -2.97339 -0.00116 0.00000 -0.12167 -0.12196 -3.09535 D42 0.77705 -0.00166 0.00000 -0.14381 -0.14430 0.63275 D43 3.11895 -0.00138 0.00000 -0.03600 -0.03530 3.08365 D44 1.35445 -0.00080 0.00000 -0.11266 -0.11242 1.24203 D45 -1.17829 -0.00130 0.00000 -0.13479 -0.13476 -1.31306 D46 -0.88694 -0.00275 0.00000 0.00096 0.00030 -0.88665 D47 1.01230 -0.00112 0.00000 0.02195 0.02159 1.03389 D48 -2.59555 -0.00188 0.00000 -0.04639 -0.04663 -2.64219 D49 1.26703 -0.00040 0.00000 0.02942 0.03024 1.29727 D50 -3.11690 0.00122 0.00000 0.05041 0.05153 -3.06537 D51 -0.44157 0.00046 0.00000 -0.01792 -0.01669 -0.45827 D52 -3.08804 -0.00072 0.00000 0.02793 0.02756 -3.06047 D53 -1.18879 0.00090 0.00000 0.04892 0.04885 -1.13994 D54 1.48654 0.00014 0.00000 -0.01941 -0.01937 1.46717 Item Value Threshold Converged? Maximum Force 0.012797 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.327700 0.001800 NO RMS Displacement 0.064285 0.001200 NO Predicted change in Energy=-1.922741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202392 0.352858 -0.474126 2 6 0 -2.178954 1.813371 -0.430849 3 6 0 -0.982401 2.460863 0.091884 4 6 0 0.072534 1.738569 0.540858 5 6 0 0.038874 0.291431 0.517994 6 6 0 -1.044654 -0.366425 0.038046 7 6 0 -3.377475 -0.298094 -0.777645 8 6 0 -3.330876 2.518985 -0.667790 9 1 0 -0.966731 3.550529 0.091047 10 1 0 0.970749 2.219402 0.927042 11 1 0 0.909983 -0.242840 0.895930 12 1 0 -1.080509 -1.455149 0.005014 13 1 0 -4.090665 0.079109 -1.506204 14 1 0 -4.093871 2.238579 -1.386415 15 16 0 -4.569561 1.039928 0.733021 16 8 0 -4.038922 1.039853 2.055132 17 8 0 -5.932603 0.958282 0.324412 18 1 0 -3.409333 3.562908 -0.386642 19 1 0 -3.513369 -1.355540 -0.585880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461343 0.000000 3 C 2.500486 1.457475 0.000000 4 C 2.850558 2.453367 1.355055 0.000000 5 C 2.451806 2.852257 2.435366 1.447710 0.000000 6 C 1.456038 2.501602 2.828486 2.435556 1.355419 7 C 1.377201 2.452551 3.755570 4.217702 3.701035 8 C 2.450120 1.371480 2.468972 3.695008 4.209905 9 H 3.474389 2.181645 1.089779 2.136726 3.437331 10 H 3.939046 3.453889 2.137892 1.089553 2.180088 11 H 3.452360 3.940797 3.396707 2.180225 1.089546 12 H 2.181074 3.475598 3.918204 3.437510 2.136986 13 H 2.169262 2.796193 4.229414 4.927119 4.603863 14 H 2.822394 2.181929 3.451959 4.617718 4.949520 15 S 2.744587 2.769081 3.911244 4.698306 4.673774 16 O 3.200304 3.199674 3.900760 4.436812 4.421690 17 O 3.862470 3.923198 5.178448 6.059486 6.011714 18 H 3.430566 2.139314 2.708042 4.038796 4.838498 19 H 2.156333 3.441903 4.629265 4.868445 4.068106 6 7 8 9 10 6 C 0.000000 7 C 2.472261 0.000000 8 C 3.748414 2.819605 0.000000 9 H 3.918088 4.623657 2.688699 0.000000 10 H 3.396861 5.305732 4.597523 2.494917 0.000000 11 H 2.138188 4.602847 5.296960 4.308079 2.463188 12 H 1.089814 2.688379 4.616336 5.007710 4.308145 13 H 3.444037 1.087070 2.689463 4.935679 6.009946 14 H 4.255920 2.705279 1.084993 3.699068 5.568017 15 S 3.858210 2.343818 2.384160 4.437976 5.667789 16 O 3.874518 3.201911 3.178594 4.427130 5.268844 17 O 5.072366 3.053143 3.192059 5.606611 7.043426 18 H 4.605619 3.880880 1.083962 2.488905 4.766119 19 H 2.731700 1.083251 3.879685 5.568941 5.930974 11 12 13 14 15 11 H 0.000000 12 H 2.495092 0.000000 13 H 5.557012 3.701185 0.000000 14 H 6.033664 4.965889 2.162792 0.000000 15 S 5.630048 4.350734 2.483273 2.480938 0.000000 16 O 5.242204 4.379523 3.689013 3.644751 1.424625 17 O 6.970675 5.428579 2.741684 2.819047 1.425311 18 H 5.897898 5.545963 3.722161 1.794988 2.994194 19 H 4.795822 2.505571 1.799580 3.727671 2.931434 16 17 18 19 16 O 0.000000 17 O 2.566724 0.000000 18 H 3.567134 3.695479 0.000000 19 H 3.604033 3.469163 4.923581 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 0.632804 -0.716753 -0.668034 2 6 0 0.667090 0.744134 -0.655644 3 6 0 1.834531 1.393804 -0.073197 4 6 0 2.852499 0.673534 0.457016 5 6 0 2.806858 -0.773440 0.464057 6 6 0 1.749438 -1.433397 -0.068370 7 6 0 -0.526973 -1.365091 -1.030327 8 6 0 -0.461107 1.453295 -0.980020 9 1 0 1.860372 2.483014 -0.097120 10 1 0 3.729200 1.155863 0.888154 11 1 0 3.647569 -1.305895 0.907687 12 1 0 1.705582 -2.522272 -0.079530 13 1 0 -1.189584 -0.998843 -1.810411 14 1 0 -1.180170 1.162742 -1.738793 15 16 0 -1.798824 0.016166 0.372529 16 8 0 -1.352062 0.041814 1.725046 17 8 0 -3.134297 -0.063922 -0.119007 18 1 0 -0.547292 2.503902 -0.727487 19 1 0 -0.684456 -2.416818 -0.824165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0005916 0.7081351 0.6614849 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 338.1626446905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.012549 0.006349 -0.005522 Ang= 1.73 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) = 0.431674698871E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0001 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 -0.001115377 -0.000899507 -0.000179195 2 6 0.001970218 -0.002997958 -0.000016506 3 6 -0.000030304 -0.000115809 0.000221782 4 6 0.000021064 0.000158989 -0.000342758 5 6 -0.000099571 -0.000230373 -0.000238157 6 6 0.000304057 0.000209828 -0.000036782 7 6 0.001782326 0.002205967 0.000105398 8 6 -0.002530373 0.002050253 -0.000399435 9 1 -0.000149556 0.000027056 0.000444833 10 1 0.000025875 0.000011911 -0.000053336 11 1 0.000034913 -0.000008080 -0.000067898 12 1 -0.000085023 -0.000014456 0.000230526 13 1 -0.000663406 -0.000921395 0.000008733 14 1 0.000461909 -0.000281787 -0.000232173 15 16 0.000425418 -0.000425724 0.000477334 16 8 -0.000501764 -0.000409966 0.000235745 17 8 -0.000112734 0.001052394 -0.000265845 18 1 -0.000365192 0.000410254 -0.000085604 19 1 0.000627520 0.000178402 0.000193339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997958 RMS 0.000829231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835296 RMS 0.000429453 Search for a saddle point. Step number 21 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 12 13 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05587 0.00347 0.00577 0.00842 0.01066 Eigenvalues --- 0.01169 0.01258 0.01596 0.01860 0.02162 Eigenvalues --- 0.02471 0.02593 0.02663 0.02752 0.02963 Eigenvalues --- 0.03160 0.03627 0.03975 0.04278 0.04393 Eigenvalues --- 0.04533 0.05013 0.05294 0.06066 0.10176 Eigenvalues --- 0.10420 0.10905 0.10999 0.11434 0.11595 Eigenvalues --- 0.14957 0.15323 0.16114 0.25739 0.25805 Eigenvalues --- 0.26210 0.26320 0.27047 0.27116 0.27692 Eigenvalues --- 0.28122 0.32260 0.38738 0.40191 0.48152 Eigenvalues --- 0.50087 0.51339 0.52218 0.53521 0.54329 Eigenvalues --- 0.71538 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.63412 -0.55138 -0.21312 0.19236 -0.18096 A31 D12 A28 A22 D51 1 0.16354 0.16075 0.12129 0.10154 -0.09583 RFO step: Lambda0=2.437365172D-07 Lambda=-9.87017272D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05996266 RMS(Int)= 0.00243957 Iteration 2 RMS(Cart)= 0.00252823 RMS(Int)= 0.00018006 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00018005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76154 -0.00075 0.00000 -0.00644 -0.00639 2.75515 R2 2.75151 0.00007 0.00000 0.00416 0.00416 2.75567 R3 2.60253 -0.00180 0.00000 -0.01581 -0.01585 2.58668 R4 2.75423 0.00003 0.00000 0.00053 0.00045 2.75468 R5 2.59172 0.00284 0.00000 0.01592 0.01608 2.60780 R6 2.56068 -0.00015 0.00000 -0.00086 -0.00086 2.55983 R7 2.05938 0.00002 0.00000 0.00048 0.00048 2.05986 R8 2.73578 0.00003 0.00000 0.00176 0.00184 2.73761 R9 2.05896 0.00001 0.00000 -0.00005 -0.00005 2.05891 R10 2.56137 -0.00028 0.00000 -0.00225 -0.00217 2.55920 R11 2.05894 0.00001 0.00000 -0.00001 -0.00001 2.05893 R12 2.05945 0.00001 0.00000 0.00020 0.00020 2.05965 R13 2.05427 0.00011 0.00000 -0.00263 -0.00263 2.05164 R14 4.42917 0.00050 0.00000 0.06563 0.06556 4.49474 R15 2.04705 -0.00022 0.00000 0.00297 0.00297 2.05002 R16 2.05034 -0.00010 0.00000 0.00119 0.00119 2.05153 R17 4.50541 -0.00004 0.00000 -0.03938 -0.03947 4.46594 R18 2.04839 0.00040 0.00000 0.00080 0.00080 2.04919 R19 2.69215 0.00003 0.00000 -0.00200 -0.00200 2.69015 R20 2.69345 0.00012 0.00000 0.00139 0.00139 2.69483 A1 2.06071 0.00008 0.00000 -0.00112 -0.00127 2.05944 A2 2.08588 -0.00026 0.00000 0.00102 0.00075 2.08662 A3 2.12053 0.00019 0.00000 0.00270 0.00303 2.12356 A4 2.05759 0.00000 0.00000 0.00188 0.00155 2.05914 A5 2.08933 0.00008 0.00000 0.00787 0.00786 2.09720 A6 2.12110 -0.00008 0.00000 -0.00834 -0.00803 2.11307 A7 2.11902 0.00003 0.00000 0.00030 -0.00003 2.11899 A8 2.04400 0.00002 0.00000 0.00114 0.00131 2.04531 A9 2.12004 -0.00006 0.00000 -0.00149 -0.00133 2.11871 A10 2.10539 -0.00006 0.00000 -0.00070 -0.00090 2.10449 A11 2.12234 0.00002 0.00000 0.00069 0.00076 2.12311 A12 2.05545 0.00004 0.00000 0.00003 0.00010 2.05555 A13 2.10521 -0.00009 0.00000 -0.00087 -0.00100 2.10422 A14 2.05567 0.00005 0.00000 -0.00014 -0.00011 2.05556 A15 2.12230 0.00004 0.00000 0.00103 0.00106 2.12336 A16 2.11814 0.00004 0.00000 0.00096 0.00078 2.11892 A17 2.04506 0.00000 0.00000 -0.00122 -0.00113 2.04393 A18 2.11987 -0.00004 0.00000 0.00023 0.00032 2.12019 A19 2.14537 0.00065 0.00000 0.04455 0.04432 2.18969 A20 1.59289 0.00082 0.00000 0.00898 0.00882 1.60170 A21 2.12872 -0.00064 0.00000 -0.02564 -0.02552 2.10320 A22 1.47083 -0.00031 0.00000 -0.02897 -0.02838 1.44245 A23 1.95526 -0.00012 0.00000 -0.01591 -0.01571 1.93956 A24 1.95991 -0.00008 0.00000 0.02163 0.02183 1.98174 A25 2.17987 -0.00058 0.00000 -0.02377 -0.02407 2.15580 A26 1.58649 -0.00030 0.00000 0.01072 0.01080 1.59729 A27 2.10769 0.00055 0.00000 0.01157 0.01166 2.11935 A28 1.43383 0.00026 0.00000 0.01450 0.01487 1.44871 A29 1.94957 0.00000 0.00000 0.00605 0.00605 1.95563 A30 1.99046 -0.00004 0.00000 -0.01462 -0.01466 1.97580 A31 1.27783 -0.00025 0.00000 -0.00044 -0.00063 1.27721 A32 1.99180 -0.00003 0.00000 -0.00437 -0.00494 1.98687 A33 1.84306 0.00046 0.00000 0.03149 0.03156 1.87462 A34 1.93027 0.00061 0.00000 0.07803 0.07818 2.00845 A35 1.94330 -0.00066 0.00000 -0.10962 -0.10886 1.83444 A36 2.24241 -0.00016 0.00000 0.00168 0.00129 2.24371 D1 0.02658 -0.00015 0.00000 -0.03311 -0.03313 -0.00654 D2 -2.93168 -0.00017 0.00000 -0.04065 -0.04078 -2.97246 D3 2.97950 -0.00009 0.00000 -0.01767 -0.01765 2.96184 D4 0.02123 -0.00011 0.00000 -0.02521 -0.02531 -0.00407 D5 -0.02286 -0.00011 0.00000 -0.00899 -0.00899 -0.03186 D6 3.13445 -0.00008 0.00000 -0.00675 -0.00676 3.12768 D7 -2.97184 -0.00013 0.00000 -0.02455 -0.02454 -2.99638 D8 0.18547 -0.00010 0.00000 -0.02231 -0.02231 0.16316 D9 0.64410 0.00024 0.00000 0.00731 0.00710 0.65120 D10 -0.82188 0.00011 0.00000 0.03807 0.03790 -0.78399 D11 -2.87189 -0.00015 0.00000 0.01401 0.01407 -2.85782 D12 -2.69283 0.00030 0.00000 0.02286 0.02267 -2.67016 D13 2.12437 0.00016 0.00000 0.05362 0.05347 2.17784 D14 0.07436 -0.00010 0.00000 0.02956 0.02965 0.10401 D15 -0.01402 0.00033 0.00000 0.05466 0.05469 0.04067 D16 3.11089 0.00027 0.00000 0.05157 0.05160 -3.12069 D17 2.94072 0.00036 0.00000 0.06415 0.06419 3.00491 D18 -0.21755 0.00031 0.00000 0.06107 0.06110 -0.15645 D19 -0.63682 -0.00005 0.00000 -0.00977 -0.00962 -0.64644 D20 0.77780 0.00012 0.00000 0.01775 0.01762 0.79542 D21 2.85332 0.00005 0.00000 0.01139 0.01142 2.86474 D22 2.69495 -0.00008 0.00000 -0.01876 -0.01862 2.67633 D23 -2.17361 0.00009 0.00000 0.00875 0.00863 -2.16499 D24 -0.09809 0.00002 0.00000 0.00239 0.00242 -0.09566 D25 -0.00367 -0.00023 0.00000 -0.03338 -0.03334 -0.03701 D26 3.13549 -0.00015 0.00000 -0.02210 -0.02208 3.11341 D27 -3.12785 -0.00018 0.00000 -0.03019 -0.03015 3.12518 D28 0.01131 -0.00009 0.00000 -0.01891 -0.01889 -0.00758 D29 0.00841 -0.00004 0.00000 -0.01102 -0.01101 -0.00260 D30 -3.13508 0.00006 0.00000 0.00124 0.00123 -3.13385 D31 -3.13084 -0.00012 0.00000 -0.02188 -0.02184 3.13050 D32 0.00886 -0.00002 0.00000 -0.00962 -0.00960 -0.00075 D33 0.00536 0.00021 0.00000 0.03202 0.03201 0.03737 D34 3.13056 0.00018 0.00000 0.02968 0.02967 -3.12296 D35 -3.13426 0.00010 0.00000 0.01929 0.01929 -3.11497 D36 -0.00906 0.00007 0.00000 0.01695 0.01695 0.00788 D37 0.89241 0.00054 0.00000 -0.01440 -0.01457 0.87784 D38 -0.94921 -0.00005 0.00000 -0.10181 -0.10182 -1.05103 D39 2.77888 -0.00031 0.00000 -0.13809 -0.13855 2.64033 D40 -1.25373 -0.00004 0.00000 -0.05939 -0.05947 -1.31321 D41 -3.09535 -0.00062 0.00000 -0.14680 -0.14672 3.04111 D42 0.63275 -0.00089 0.00000 -0.18307 -0.18346 0.44929 D43 3.08365 0.00022 0.00000 -0.03171 -0.03162 3.05203 D44 1.24203 -0.00037 0.00000 -0.11912 -0.11887 1.12316 D45 -1.31306 -0.00064 0.00000 -0.15539 -0.15560 -1.46866 D46 -0.88665 0.00064 0.00000 0.01621 0.01608 -0.87056 D47 1.03389 0.00042 0.00000 -0.00301 -0.00295 1.03094 D48 -2.64219 0.00007 0.00000 -0.04388 -0.04372 -2.68591 D49 1.29727 0.00008 0.00000 -0.01068 -0.01073 1.28654 D50 -3.06537 -0.00013 0.00000 -0.02989 -0.02977 -3.09515 D51 -0.45827 -0.00049 0.00000 -0.07076 -0.07054 -0.52881 D52 -3.06047 0.00019 0.00000 0.00184 0.00172 -3.05875 D53 -1.13994 -0.00003 0.00000 -0.01738 -0.01732 -1.15726 D54 1.46717 -0.00038 0.00000 -0.05825 -0.05809 1.40908 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.360014 0.001800 NO RMS Displacement 0.059990 0.001200 NO Predicted change in Energy=-5.919315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196571 0.338643 -0.455638 2 6 0 -2.183805 1.795741 -0.407134 3 6 0 -0.996718 2.451874 0.126952 4 6 0 0.085162 1.739852 0.523824 5 6 0 0.074817 0.292196 0.470250 6 6 0 -1.017906 -0.372639 0.025284 7 6 0 -3.361996 -0.316981 -0.748202 8 6 0 -3.338526 2.508011 -0.659455 9 1 0 -1.008975 3.540740 0.175839 10 1 0 0.984138 2.227604 0.899336 11 1 0 0.966815 -0.234750 0.807542 12 1 0 -1.048244 -1.461712 -0.005155 13 1 0 -4.108924 0.014684 -1.462902 14 1 0 -4.072709 2.215560 -1.403780 15 16 0 -4.601824 1.073643 0.730414 16 8 0 -4.165888 1.007205 2.083963 17 8 0 -5.934519 1.148793 0.228540 18 1 0 -3.428362 3.554042 -0.388099 19 1 0 -3.466141 -1.375886 -0.536749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457961 0.000000 3 C 2.498960 1.457715 0.000000 4 C 2.851146 2.453164 1.354602 0.000000 5 C 2.453290 2.851635 2.435210 1.448683 0.000000 6 C 1.458238 2.499636 2.826421 2.434732 1.354269 7 C 1.368814 2.442961 3.745263 4.210880 3.696945 8 C 2.460032 1.379990 2.470961 3.702952 4.223384 9 H 3.473121 2.182911 1.090032 2.135749 3.437196 10 H 3.939675 3.453872 2.137912 1.089527 2.181005 11 H 3.454188 3.940144 3.396558 2.181022 1.089540 12 H 2.182400 3.473052 3.916154 3.437214 2.136228 13 H 2.185549 2.827171 4.260676 4.951125 4.617118 14 H 2.818099 2.176582 3.443937 4.607586 4.940980 15 S 2.780681 2.768079 3.906466 4.738602 4.748612 16 O 3.282492 3.279635 3.995072 4.587181 4.593352 17 O 3.885447 3.858819 5.107858 6.055832 6.074891 18 H 3.443931 2.154277 2.718997 4.058047 4.862990 19 H 2.134947 3.423508 4.603292 4.841941 4.041650 6 7 8 9 10 6 C 0.000000 7 C 2.469035 0.000000 8 C 3.761952 2.826483 0.000000 9 H 3.916284 4.612220 2.681614 0.000000 10 H 3.396088 5.298885 4.603681 2.494048 0.000000 11 H 2.137770 4.600620 5.311381 4.307797 2.464125 12 H 1.089921 2.686257 4.629492 5.005879 4.308101 13 H 3.452406 1.085679 2.730516 4.972748 6.034606 14 H 4.251213 2.710841 1.085621 3.692934 5.556635 15 S 3.928538 2.378512 2.363275 4.393482 5.706412 16 O 4.006484 3.228137 3.234700 4.475024 5.423605 17 O 5.150646 3.117755 3.061893 5.475872 7.034317 18 H 4.626014 3.888303 1.084383 2.484278 4.784045 19 H 2.704855 1.084822 3.887930 5.542441 5.903598 11 12 13 14 15 11 H 0.000000 12 H 2.495271 0.000000 13 H 5.565991 3.697639 0.000000 14 H 6.024181 4.962446 2.201968 0.000000 15 S 5.720802 4.426852 2.484951 2.477645 0.000000 16 O 5.432894 4.492179 3.683557 3.692310 1.423569 17 O 7.062425 5.544821 2.734955 2.696071 1.426044 18 H 5.924701 5.565016 3.761040 1.799535 2.963185 19 H 4.770787 2.477133 1.790144 3.744082 2.982561 16 17 18 19 16 O 0.000000 17 O 2.567235 0.000000 18 H 3.625109 3.527930 0.000000 19 H 3.610665 3.612833 4.932314 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 0.669844 -0.734668 -0.633984 2 6 0 0.653608 0.723202 -0.634948 3 6 0 1.791612 1.420213 -0.048386 4 6 0 2.857818 0.743444 0.441650 5 6 0 2.876633 -0.705111 0.437389 6 6 0 1.827132 -1.405980 -0.053912 7 6 0 -0.462273 -1.422721 -0.978292 8 6 0 -0.494684 1.403567 -0.985521 9 1 0 1.756909 2.509642 -0.037904 10 1 0 3.721670 1.261199 0.857295 11 1 0 3.753987 -1.202701 0.849398 12 1 0 1.818141 -2.495852 -0.048732 13 1 0 -1.166869 -1.129908 -1.750629 14 1 0 -1.173578 1.072002 -1.765099 15 16 0 -1.820136 -0.008727 0.368610 16 8 0 -1.472096 -0.021490 1.748919 17 8 0 -3.118470 0.023167 -0.220384 18 1 0 -0.620508 2.456036 -0.756690 19 1 0 -0.561180 -2.475884 -0.737661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079448 0.6960420 0.6499096 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 337.3908146285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.004485 0.005003 -0.008493 Ang= 1.24 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) = 0.418534023345E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0001 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 0.002745350 0.003402635 0.000430662 2 6 -0.003296665 0.005709050 -0.000269945 3 6 -0.000323069 0.000107840 -0.000294277 4 6 0.000203655 -0.000491615 0.000209031 5 6 0.000212557 0.000572864 0.000435469 6 6 -0.000632212 -0.000286335 -0.000132335 7 6 -0.004228632 -0.005475395 -0.000830704 8 6 0.005173062 -0.003843797 0.000938299 9 1 -0.000030408 -0.000051830 -0.000139355 10 1 -0.000014101 -0.000027957 0.000005724 11 1 0.000003678 0.000020475 -0.000046356 12 1 0.000063791 0.000022225 -0.000150866 13 1 0.000655472 0.001319857 0.000435323 14 1 -0.000479059 0.000306544 0.000015101 15 16 -0.000078840 0.000399670 -0.000591745 16 8 0.000384878 0.000094748 -0.000163524 17 8 -0.000088085 -0.000496405 0.000190843 18 1 0.000302021 -0.000745590 -0.000002720 19 1 -0.000573391 -0.000536986 -0.000038625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005709050 RMS 0.001677448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005582855 RMS 0.000837656 Search for a saddle point. Step number 22 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 12 13 14 15 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05543 0.00394 0.00596 0.00744 0.01053 Eigenvalues --- 0.01179 0.01255 0.01601 0.01871 0.02146 Eigenvalues --- 0.02424 0.02514 0.02657 0.02743 0.02934 Eigenvalues --- 0.03050 0.03662 0.04111 0.04367 0.04448 Eigenvalues --- 0.04559 0.05063 0.05281 0.06110 0.10410 Eigenvalues --- 0.10653 0.10903 0.10964 0.11435 0.11643 Eigenvalues --- 0.14995 0.15329 0.16184 0.25760 0.25806 Eigenvalues --- 0.26232 0.26321 0.27046 0.27167 0.27692 Eigenvalues --- 0.28121 0.32238 0.39364 0.40471 0.48279 Eigenvalues --- 0.50089 0.51341 0.52413 0.53533 0.54331 Eigenvalues --- 0.71574 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.61267 -0.56996 -0.21408 0.20673 -0.17493 D12 A31 A28 A22 R5 1 0.17412 0.15791 0.11873 0.11127 0.08512 RFO step: Lambda0=3.746454829D-08 Lambda=-4.10988140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01602324 RMS(Int)= 0.00025089 Iteration 2 RMS(Cart)= 0.00025229 RMS(Int)= 0.00005365 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75515 0.00116 0.00000 0.00421 0.00417 2.75931 R2 2.75567 -0.00025 0.00000 -0.00104 -0.00104 2.75463 R3 2.58668 0.00471 0.00000 0.01403 0.01401 2.60070 R4 2.75468 -0.00032 0.00000 -0.00116 -0.00116 2.75353 R5 2.60780 -0.00558 0.00000 -0.01325 -0.01329 2.59451 R6 2.55983 0.00032 0.00000 0.00011 0.00011 2.55993 R7 2.05986 -0.00006 0.00000 -0.00020 -0.00020 2.05966 R8 2.73761 -0.00028 0.00000 -0.00158 -0.00158 2.73603 R9 2.05891 -0.00002 0.00000 0.00000 0.00000 2.05891 R10 2.55920 0.00048 0.00000 0.00067 0.00067 2.55987 R11 2.05893 -0.00002 0.00000 -0.00006 -0.00006 2.05887 R12 2.05965 -0.00002 0.00000 0.00000 0.00000 2.05965 R13 2.05164 -0.00033 0.00000 -0.00080 -0.00080 2.05084 R14 4.49474 -0.00052 0.00000 0.00467 0.00471 4.49945 R15 2.05002 0.00057 0.00000 -0.00162 -0.00162 2.04840 R16 2.05153 0.00023 0.00000 0.00125 0.00125 2.05278 R17 4.46594 0.00018 0.00000 -0.01460 -0.01458 4.45137 R18 2.04919 -0.00074 0.00000 -0.00084 -0.00084 2.04835 R19 2.69015 -0.00004 0.00000 0.00019 0.00019 2.69035 R20 2.69483 -0.00001 0.00000 -0.00121 -0.00121 2.69363 A1 2.05944 -0.00016 0.00000 -0.00155 -0.00156 2.05789 A2 2.08662 0.00059 0.00000 0.01101 0.01102 2.09764 A3 2.12356 -0.00044 0.00000 -0.00981 -0.00981 2.11375 A4 2.05914 0.00002 0.00000 0.00020 0.00021 2.05934 A5 2.09720 -0.00015 0.00000 -0.00619 -0.00621 2.09099 A6 2.11307 0.00011 0.00000 0.00534 0.00534 2.11841 A7 2.11899 -0.00002 0.00000 0.00043 0.00042 2.11941 A8 2.04531 -0.00007 0.00000 -0.00075 -0.00075 2.04456 A9 2.11871 0.00009 0.00000 0.00037 0.00037 2.11908 A10 2.10449 0.00006 0.00000 0.00002 0.00001 2.10450 A11 2.12311 -0.00001 0.00000 -0.00043 -0.00043 2.12268 A12 2.05555 -0.00005 0.00000 0.00042 0.00043 2.05598 A13 2.10422 0.00013 0.00000 0.00047 0.00046 2.10468 A14 2.05556 -0.00008 0.00000 0.00028 0.00028 2.05585 A15 2.12336 -0.00006 0.00000 -0.00073 -0.00072 2.12263 A16 2.11892 -0.00003 0.00000 0.00086 0.00086 2.11977 A17 2.04393 0.00002 0.00000 0.00067 0.00067 2.04460 A18 2.12019 0.00002 0.00000 -0.00152 -0.00152 2.11867 A19 2.18969 -0.00139 0.00000 -0.02221 -0.02231 2.16739 A20 1.60170 -0.00166 0.00000 -0.01392 -0.01393 1.58778 A21 2.10320 0.00140 0.00000 0.01426 0.01426 2.11746 A22 1.44245 0.00028 0.00000 -0.00906 -0.00934 1.43311 A23 1.93956 0.00022 0.00000 0.01096 0.01102 1.95058 A24 1.98174 0.00043 0.00000 0.00900 0.00899 1.99074 A25 2.15580 0.00098 0.00000 0.00877 0.00878 2.16459 A26 1.59729 0.00082 0.00000 0.00238 0.00234 1.59964 A27 2.11935 -0.00100 0.00000 -0.00427 -0.00428 2.11507 A28 1.44871 -0.00041 0.00000 0.00485 0.00484 1.45355 A29 1.95563 0.00001 0.00000 -0.00471 -0.00470 1.95092 A30 1.97580 -0.00014 0.00000 -0.00436 -0.00435 1.97145 A31 1.27721 0.00052 0.00000 0.00588 0.00588 1.28308 A32 1.98687 0.00017 0.00000 -0.00905 -0.00912 1.97774 A33 1.87462 -0.00055 0.00000 0.00614 0.00593 1.88055 A34 2.00845 -0.00083 0.00000 -0.03742 -0.03745 1.97100 A35 1.83444 0.00068 0.00000 0.02965 0.02962 1.86406 A36 2.24371 0.00016 0.00000 0.00554 0.00570 2.24940 D1 -0.00654 -0.00002 0.00000 0.00000 0.00000 -0.00654 D2 -2.97246 0.00006 0.00000 0.00355 0.00356 -2.96890 D3 2.96184 -0.00011 0.00000 -0.00322 -0.00322 2.95863 D4 -0.00407 -0.00003 0.00000 0.00034 0.00034 -0.00374 D5 -0.03186 0.00013 0.00000 0.00682 0.00681 -0.02505 D6 3.12768 0.00011 0.00000 0.00655 0.00656 3.13424 D7 -2.99638 0.00011 0.00000 0.00791 0.00788 -2.98850 D8 0.16316 0.00009 0.00000 0.00764 0.00762 0.17078 D9 0.65120 -0.00065 0.00000 -0.01691 -0.01678 0.63442 D10 -0.78399 0.00010 0.00000 0.00271 0.00262 -0.78136 D11 -2.85782 0.00022 0.00000 -0.00375 -0.00375 -2.86157 D12 -2.67016 -0.00070 0.00000 -0.01930 -0.01918 -2.68933 D13 2.17784 0.00005 0.00000 0.00032 0.00023 2.17807 D14 0.10401 0.00017 0.00000 -0.00614 -0.00615 0.09786 D15 0.04067 -0.00009 0.00000 -0.00688 -0.00688 0.03378 D16 -3.12069 -0.00004 0.00000 -0.00448 -0.00448 -3.12517 D17 3.00491 -0.00020 0.00000 -0.01169 -0.01172 2.99319 D18 -0.15645 -0.00014 0.00000 -0.00929 -0.00931 -0.16577 D19 -0.64644 -0.00016 0.00000 -0.00521 -0.00523 -0.65167 D20 0.79542 -0.00016 0.00000 0.00168 0.00168 0.79710 D21 2.86474 -0.00011 0.00000 -0.00352 -0.00353 2.86121 D22 2.67633 -0.00006 0.00000 -0.00098 -0.00097 2.67536 D23 -2.16499 -0.00007 0.00000 0.00592 0.00593 -2.15905 D24 -0.09566 -0.00002 0.00000 0.00072 0.00072 -0.09494 D25 -0.03701 0.00009 0.00000 0.00712 0.00712 -0.02989 D26 3.11341 0.00005 0.00000 0.00601 0.00601 3.11942 D27 3.12518 0.00004 0.00000 0.00463 0.00462 3.12980 D28 -0.00758 -0.00001 0.00000 0.00352 0.00351 -0.00407 D29 -0.00260 0.00002 0.00000 -0.00013 -0.00013 -0.00273 D30 -3.13385 -0.00008 0.00000 -0.00321 -0.00321 -3.13706 D31 3.13050 0.00006 0.00000 0.00093 0.00093 3.13143 D32 -0.00075 -0.00004 0.00000 -0.00214 -0.00215 -0.00290 D33 0.03737 -0.00013 0.00000 -0.00690 -0.00690 0.03047 D34 -3.12296 -0.00010 0.00000 -0.00660 -0.00661 -3.12957 D35 -3.11497 -0.00003 0.00000 -0.00370 -0.00370 -3.11867 D36 0.00788 0.00000 0.00000 -0.00340 -0.00341 0.00448 D37 0.87784 -0.00140 0.00000 -0.00591 -0.00584 0.87199 D38 -1.05103 -0.00064 0.00000 0.03189 0.03189 -1.01914 D39 2.64033 -0.00039 0.00000 0.02603 0.02614 2.66648 D40 -1.31321 -0.00020 0.00000 0.01412 0.01407 -1.29914 D41 3.04111 0.00055 0.00000 0.05192 0.05180 3.09291 D42 0.44929 0.00080 0.00000 0.04606 0.04605 0.49534 D43 3.05203 -0.00057 0.00000 0.00575 0.00578 3.05781 D44 1.12316 0.00018 0.00000 0.04355 0.04351 1.16667 D45 -1.46866 0.00043 0.00000 0.03769 0.03776 -1.43089 D46 -0.87056 -0.00126 0.00000 -0.00670 -0.00671 -0.87727 D47 1.03094 -0.00073 0.00000 -0.00855 -0.00851 1.02243 D48 -2.68591 -0.00061 0.00000 -0.00718 -0.00731 -2.69322 D49 1.28654 -0.00035 0.00000 0.00160 0.00162 1.28816 D50 -3.09515 0.00017 0.00000 -0.00025 -0.00018 -3.09532 D51 -0.52881 0.00029 0.00000 0.00112 0.00102 -0.52779 D52 -3.05875 -0.00051 0.00000 -0.00167 -0.00166 -3.06041 D53 -1.15726 0.00001 0.00000 -0.00352 -0.00345 -1.16071 D54 1.40908 0.00014 0.00000 -0.00215 -0.00226 1.40683 Item Value Threshold Converged? Maximum Force 0.005583 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.102406 0.001800 NO RMS Displacement 0.016059 0.001200 NO Predicted change in Energy=-2.090566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199815 0.341251 -0.461805 2 6 0 -2.184518 1.800478 -0.411736 3 6 0 -0.998531 2.453903 0.126429 4 6 0 0.078184 1.739714 0.533515 5 6 0 0.065972 0.292959 0.478680 6 6 0 -1.023405 -0.370415 0.022394 7 6 0 -3.365495 -0.328889 -0.755253 8 6 0 -3.336470 2.504034 -0.662782 9 1 0 -1.008200 3.542834 0.171960 10 1 0 0.974366 2.226106 0.917376 11 1 0 0.954684 -0.235906 0.821491 12 1 0 -1.050929 -1.459375 -0.014127 13 1 0 -4.108539 0.021894 -1.464212 14 1 0 -4.073045 2.218079 -1.408234 15 16 0 -4.592911 1.074743 0.725437 16 8 0 -4.111697 1.038502 2.064824 17 8 0 -5.938995 1.126303 0.259409 18 1 0 -3.427584 3.548417 -0.387311 19 1 0 -3.473247 -1.388012 -0.551226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460166 0.000000 3 C 2.500480 1.457103 0.000000 4 C 2.852305 2.452960 1.354659 0.000000 5 C 2.453699 2.851344 2.434529 1.447846 0.000000 6 C 1.457689 2.499886 2.826343 2.434623 1.354624 7 C 1.376230 2.459048 3.758166 4.218883 3.699224 8 C 2.451531 1.372956 2.468061 3.697996 4.215258 9 H 3.474441 2.181795 1.089925 2.135929 3.436512 10 H 3.940844 3.453440 2.137712 1.089527 2.180526 11 H 3.454103 3.939835 3.396062 2.180427 1.089508 12 H 2.182340 3.474155 3.916151 3.436419 2.135650 13 H 2.179458 2.823637 4.256402 4.946764 4.612467 14 H 2.815528 2.175761 3.444334 4.607811 4.939433 15 S 2.770282 2.760473 3.896211 4.722092 4.730462 16 O 3.244272 3.229238 3.930971 4.515718 4.530410 17 O 3.888176 3.873118 5.117459 6.054572 6.066479 18 H 3.434949 2.145018 2.713335 4.050893 4.853131 19 H 2.149413 3.441911 4.619929 4.855100 4.051227 6 7 8 9 10 6 C 0.000000 7 C 2.468166 0.000000 8 C 3.752625 2.834580 0.000000 9 H 3.916136 4.626749 2.682674 0.000000 10 H 3.396175 5.306608 4.599723 2.493990 0.000000 11 H 2.137636 4.599861 5.303239 4.307399 2.463958 12 H 1.089919 2.680388 4.620937 5.005851 4.307237 13 H 3.447021 1.085258 2.720183 4.968519 6.030459 14 H 4.248211 2.722877 1.086283 3.693950 5.557417 15 S 3.914604 2.381004 2.355561 4.387250 5.688326 16 O 3.961580 3.221710 3.191958 4.414329 5.347437 17 O 5.143866 3.125703 3.085727 5.491812 7.031148 18 H 4.615753 3.895220 1.083938 2.483190 4.777853 19 H 2.714087 1.083964 3.896046 5.559919 5.916072 11 12 13 14 15 11 H 0.000000 12 H 2.493515 0.000000 13 H 5.561217 3.694033 0.000000 14 H 6.022606 4.959877 2.197185 0.000000 15 S 5.701127 4.417505 2.477433 2.475889 0.000000 16 O 5.370123 4.464272 3.672546 3.668109 1.423670 17 O 7.049423 5.536581 2.746116 2.730343 1.425406 18 H 5.914945 5.555693 3.749637 1.796859 2.952161 19 H 4.776848 2.482174 1.795822 3.754745 2.991435 16 17 18 19 16 O 0.000000 17 O 2.570262 0.000000 18 H 3.575003 3.548530 0.000000 19 H 3.624818 3.613699 4.939361 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 0.660394 -0.745889 -0.628279 2 6 0 0.648891 0.713995 -0.654568 3 6 0 1.788108 1.417341 -0.079557 4 6 0 2.848642 0.746257 0.430359 5 6 0 2.863321 -0.701361 0.451428 6 6 0 1.815544 -1.408525 -0.035488 7 6 0 -0.473614 -1.452866 -0.957246 8 6 0 -0.496322 1.381074 -1.013039 9 1 0 1.757972 2.506775 -0.092334 10 1 0 3.711030 1.269203 0.842527 11 1 0 3.737269 -1.194389 0.875888 12 1 0 1.808001 -2.498244 -0.016023 13 1 0 -1.176385 -1.153763 -1.728242 14 1 0 -1.180040 1.042651 -1.786351 15 16 0 -1.813920 0.001370 0.368634 16 8 0 -1.417006 0.043859 1.735195 17 8 0 -3.128835 0.002548 -0.181621 18 1 0 -0.621411 2.436343 -0.799305 19 1 0 -0.576763 -2.501907 -0.704554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094371 0.7010758 0.6535612 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 337.7143158080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010689 -0.002370 0.000635 Ang= 1.26 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) = 0.404223440484E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0001 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 -0.001639594 -0.001784517 -0.000422320 2 6 0.001059032 -0.001592774 0.000264867 3 6 -0.000022093 0.000203751 -0.000070699 4 6 0.000184380 -0.000050486 0.000202991 5 6 0.000168642 0.000003561 0.000194093 6 6 -0.000154029 -0.000120641 -0.000102530 7 6 0.001836563 0.002334021 0.000326805 8 6 -0.001482699 0.000757651 -0.000754536 9 1 -0.000006341 0.000024504 -0.000065164 10 1 0.000043931 -0.000009338 -0.000033161 11 1 0.000033033 0.000007995 0.000001378 12 1 -0.000033022 -0.000012513 -0.000053866 13 1 0.000025377 0.000016837 -0.000160391 14 1 -0.000110561 0.000051464 -0.000001886 15 16 0.000388786 0.000078370 0.000117933 16 8 -0.000334383 -0.000127629 0.000265623 17 8 -0.000077840 -0.000259848 0.000129198 18 1 -0.000079443 0.000192278 -0.000018010 19 1 0.000200262 0.000287315 0.000179675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334021 RMS 0.000635253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002595724 RMS 0.000363482 Search for a saddle point. Step number 23 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 12 13 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05353 -0.00059 0.00633 0.00744 0.01034 Eigenvalues --- 0.01169 0.01251 0.01600 0.01859 0.02178 Eigenvalues --- 0.02380 0.02622 0.02656 0.02751 0.02956 Eigenvalues --- 0.03083 0.03652 0.04124 0.04348 0.04550 Eigenvalues --- 0.04677 0.05070 0.05302 0.06166 0.10407 Eigenvalues --- 0.10875 0.10913 0.11152 0.11434 0.11663 Eigenvalues --- 0.15000 0.15331 0.16217 0.25765 0.25811 Eigenvalues --- 0.26249 0.26329 0.27058 0.27199 0.27696 Eigenvalues --- 0.28122 0.32393 0.39892 0.41043 0.48275 Eigenvalues --- 0.50089 0.51350 0.52713 0.53533 0.54353 Eigenvalues --- 0.71584 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.59994 -0.58137 0.21451 -0.20637 0.17407 D22 A31 A22 A28 D51 1 -0.16436 0.15689 0.11839 0.11114 -0.09128 RFO step: Lambda0=3.436920012D-07 Lambda=-6.18607562D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06767570 RMS(Int)= 0.00500592 Iteration 2 RMS(Cart)= 0.00518524 RMS(Int)= 0.00069042 Iteration 3 RMS(Cart)= 0.00003881 RMS(Int)= 0.00068941 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00068941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75931 -0.00046 0.00000 0.00010 0.00036 2.75967 R2 2.75463 0.00003 0.00000 -0.00283 -0.00275 2.75188 R3 2.60070 -0.00260 0.00000 -0.03291 -0.03211 2.56858 R4 2.75353 0.00020 0.00000 -0.00550 -0.00559 2.74794 R5 2.59451 0.00170 0.00000 0.03197 0.03148 2.62599 R6 2.55993 0.00032 0.00000 0.00368 0.00360 2.56353 R7 2.05966 0.00002 0.00000 -0.00046 -0.00046 2.05920 R8 2.73603 0.00011 0.00000 -0.00048 -0.00047 2.73556 R9 2.05891 0.00002 0.00000 0.00014 0.00014 2.05904 R10 2.55987 0.00029 0.00000 0.00195 0.00204 2.56191 R11 2.05887 0.00002 0.00000 0.00011 0.00011 2.05898 R12 2.05965 0.00002 0.00000 -0.00091 -0.00091 2.05874 R13 2.05084 0.00009 0.00000 0.00180 0.00180 2.05264 R14 4.49945 -0.00011 0.00000 0.11094 0.10998 4.60942 R15 2.04840 -0.00027 0.00000 -0.00602 -0.00602 2.04238 R16 2.05278 0.00006 0.00000 -0.00252 -0.00252 2.05026 R17 4.45137 0.00015 0.00000 -0.14261 -0.14193 4.30944 R18 2.04835 0.00019 0.00000 0.00561 0.00561 2.05396 R19 2.69035 0.00014 0.00000 0.00362 0.00362 2.69397 R20 2.69363 0.00002 0.00000 -0.00369 -0.00369 2.68993 A1 2.05789 0.00013 0.00000 0.00484 0.00425 2.06214 A2 2.09764 -0.00024 0.00000 -0.02548 -0.02512 2.07253 A3 2.11375 0.00010 0.00000 0.02542 0.02523 2.13898 A4 2.05934 0.00007 0.00000 0.00140 0.00177 2.06111 A5 2.09099 -0.00023 0.00000 -0.00619 -0.00677 2.08422 A6 2.11841 0.00018 0.00000 0.00461 0.00481 2.12322 A7 2.11941 -0.00005 0.00000 -0.00379 -0.00405 2.11536 A8 2.04456 -0.00001 0.00000 0.00265 0.00276 2.04732 A9 2.11908 0.00006 0.00000 0.00128 0.00139 2.12048 A10 2.10450 -0.00006 0.00000 0.00277 0.00262 2.10712 A11 2.12268 0.00005 0.00000 -0.00160 -0.00152 2.12116 A12 2.05598 0.00001 0.00000 -0.00114 -0.00107 2.05491 A13 2.10468 -0.00007 0.00000 0.00130 0.00131 2.10599 A14 2.05585 0.00001 0.00000 -0.00080 -0.00083 2.05502 A15 2.12263 0.00006 0.00000 -0.00043 -0.00046 2.12217 A16 2.11977 -0.00002 0.00000 -0.00523 -0.00514 2.11463 A17 2.04460 -0.00004 0.00000 0.00039 0.00035 2.04495 A18 2.11867 0.00006 0.00000 0.00488 0.00483 2.12350 A19 2.16739 0.00041 0.00000 0.00230 0.00131 2.16869 A20 1.58778 0.00084 0.00000 -0.02544 -0.02585 1.56192 A21 2.11746 -0.00062 0.00000 0.00722 0.00677 2.12423 A22 1.43311 -0.00011 0.00000 -0.04074 -0.04101 1.39211 A23 1.95058 0.00014 0.00000 0.00693 0.00697 1.95754 A24 1.99074 -0.00046 0.00000 0.01789 0.01881 2.00955 A25 2.16459 -0.00016 0.00000 0.01158 0.00868 2.17327 A26 1.59964 -0.00019 0.00000 0.01280 0.01235 1.61199 A27 2.11507 0.00026 0.00000 -0.01700 -0.01687 2.09820 A28 1.45355 0.00016 0.00000 0.08832 0.08871 1.54226 A29 1.95092 -0.00009 0.00000 -0.01344 -0.01258 1.93834 A30 1.97145 -0.00005 0.00000 -0.04124 -0.04199 1.92946 A31 1.28308 -0.00056 0.00000 -0.01517 -0.01602 1.26706 A32 1.97774 0.00013 0.00000 0.03213 0.02891 2.00666 A33 1.88055 0.00013 0.00000 0.00573 0.00642 1.88696 A34 1.97100 0.00065 0.00000 -0.14450 -0.14179 1.82920 A35 1.86406 -0.00009 0.00000 0.12471 0.12474 1.98880 A36 2.24940 -0.00034 0.00000 -0.00540 -0.00491 2.24449 D1 -0.00654 0.00005 0.00000 0.00350 0.00395 -0.00259 D2 -2.96890 -0.00004 0.00000 0.00409 0.00462 -2.96429 D3 2.95863 0.00008 0.00000 0.03624 0.03627 2.99490 D4 -0.00374 -0.00001 0.00000 0.03684 0.03694 0.03320 D5 -0.02505 0.00002 0.00000 0.02237 0.02214 -0.00290 D6 3.13424 0.00001 0.00000 0.01954 0.01957 -3.12937 D7 -2.98850 0.00003 0.00000 -0.00527 -0.00605 -2.99456 D8 0.17078 0.00002 0.00000 -0.00810 -0.00862 0.16216 D9 0.63442 0.00014 0.00000 -0.08547 -0.08524 0.54917 D10 -0.78136 -0.00026 0.00000 -0.01847 -0.01732 -0.79869 D11 -2.86157 -0.00007 0.00000 -0.02499 -0.02447 -2.88604 D12 -2.68933 0.00017 0.00000 -0.05399 -0.05388 -2.74321 D13 2.17807 -0.00023 0.00000 0.01301 0.01404 2.19211 D14 0.09786 -0.00004 0.00000 0.00649 0.00690 0.10476 D15 0.03378 -0.00009 0.00000 -0.02779 -0.02813 0.00565 D16 -3.12517 -0.00007 0.00000 -0.01851 -0.01860 3.13941 D17 2.99319 -0.00004 0.00000 -0.02956 -0.03008 2.96311 D18 -0.16577 -0.00002 0.00000 -0.02029 -0.02055 -0.18631 D19 -0.65167 0.00013 0.00000 -0.08348 -0.08345 -0.73512 D20 0.79710 0.00021 0.00000 0.03122 0.03226 0.82936 D21 2.86121 0.00011 0.00000 -0.01629 -0.01593 2.84528 D22 2.67536 0.00005 0.00000 -0.08248 -0.08237 2.59299 D23 -2.15905 0.00012 0.00000 0.03222 0.03333 -2.12572 D24 -0.09494 0.00002 0.00000 -0.01529 -0.01486 -0.10980 D25 -0.02989 0.00005 0.00000 0.02658 0.02663 -0.00327 D26 3.11942 0.00001 0.00000 0.02117 0.02132 3.14075 D27 3.12980 0.00003 0.00000 0.01690 0.01668 -3.13670 D28 -0.00407 -0.00001 0.00000 0.01149 0.01138 0.00731 D29 -0.00273 0.00002 0.00000 0.00008 0.00029 -0.00244 D30 -3.13706 -0.00003 0.00000 -0.01093 -0.01089 3.13523 D31 3.13143 0.00007 0.00000 0.00528 0.00539 3.13682 D32 -0.00290 0.00001 0.00000 -0.00573 -0.00579 -0.00869 D33 0.03047 -0.00006 0.00000 -0.02490 -0.02496 0.00551 D34 -3.12957 -0.00005 0.00000 -0.02200 -0.02233 3.13129 D35 -3.11867 0.00000 0.00000 -0.01346 -0.01334 -3.13201 D36 0.00448 0.00001 0.00000 -0.01057 -0.01071 -0.00623 D37 0.87199 0.00068 0.00000 0.04983 0.05071 0.92270 D38 -1.01914 0.00019 0.00000 0.21988 0.22105 -0.79810 D39 2.66648 0.00041 0.00000 0.17861 0.17932 2.84580 D40 -1.29914 0.00038 0.00000 0.04050 0.04011 -1.25903 D41 3.09291 -0.00011 0.00000 0.21055 0.21044 -2.97983 D42 0.49534 0.00011 0.00000 0.16928 0.16872 0.66407 D43 3.05781 0.00029 0.00000 0.04989 0.05009 3.10790 D44 1.16667 -0.00020 0.00000 0.21995 0.22043 1.38710 D45 -1.43089 0.00002 0.00000 0.17868 0.17871 -1.25219 D46 -0.87727 0.00030 0.00000 -0.01773 -0.01792 -0.89520 D47 1.02243 0.00014 0.00000 0.03664 0.03735 1.05977 D48 -2.69322 0.00027 0.00000 0.00836 0.00816 -2.68506 D49 1.28816 0.00015 0.00000 -0.01159 -0.01066 1.27750 D50 -3.09532 0.00000 0.00000 0.04278 0.04461 -3.05071 D51 -0.52779 0.00012 0.00000 0.01450 0.01543 -0.51236 D52 -3.06041 0.00012 0.00000 0.00842 0.00798 -3.05243 D53 -1.16071 -0.00003 0.00000 0.06280 0.06325 -1.09746 D54 1.40683 0.00009 0.00000 0.03452 0.03406 1.44089 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.459306 0.001800 NO RMS Displacement 0.070196 0.001200 NO Predicted change in Energy=-2.645068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193433 0.314005 -0.469172 2 6 0 -2.193846 1.773175 -0.410373 3 6 0 -1.018906 2.437001 0.131284 4 6 0 0.052371 1.726587 0.564807 5 6 0 0.054586 0.280277 0.503871 6 6 0 -1.015737 -0.392783 0.014659 7 6 0 -3.343055 -0.326894 -0.808497 8 6 0 -3.371843 2.466053 -0.661906 9 1 0 -1.032131 3.526012 0.167201 10 1 0 0.935797 2.218407 0.970880 11 1 0 0.942799 -0.241008 0.859524 12 1 0 -1.027851 -1.480378 -0.047498 13 1 0 -4.092546 0.077684 -1.482613 14 1 0 -4.071463 2.221954 -1.454413 15 16 0 -4.574114 1.114437 0.726677 16 8 0 -3.972704 1.281557 2.008345 17 8 0 -5.956752 1.032144 0.398419 18 1 0 -3.469748 3.505906 -0.361087 19 1 0 -3.471599 -1.387516 -0.645279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460354 0.000000 3 C 2.499434 1.454146 0.000000 4 C 2.847479 2.449212 1.356563 0.000000 5 C 2.449805 2.849568 2.437758 1.447595 0.000000 6 C 1.456232 2.501993 2.832188 2.436236 1.355702 7 C 1.359236 2.426824 3.731484 4.199007 3.692550 8 C 2.461119 1.389613 2.483205 3.711721 4.228128 9 H 3.474274 2.180737 1.089683 2.138262 3.439345 10 H 3.936062 3.449748 2.138591 1.089599 2.179674 11 H 3.451004 3.938035 3.398581 2.179714 1.089564 12 H 2.180872 3.475174 3.921467 3.438957 2.139062 13 H 2.165535 2.762146 4.197416 4.908273 4.602811 14 H 2.852712 2.194736 3.446561 4.618294 4.962788 15 S 2.781796 2.718914 3.839684 4.669614 4.708538 16 O 3.200008 3.042404 3.685557 4.299195 4.414189 17 O 3.928232 3.919532 5.140750 6.051404 6.059093 18 H 3.439315 2.152373 2.718752 4.053218 4.855282 19 H 2.135391 3.417280 4.609304 4.855956 4.066455 6 7 8 9 10 6 C 0.000000 7 C 2.469481 0.000000 8 C 3.765889 2.796940 0.000000 9 H 3.921797 4.597526 2.699108 0.000000 10 H 3.397228 5.287090 4.613359 2.495691 0.000000 11 H 2.138386 4.599806 5.315926 4.309304 2.461945 12 H 1.089437 2.696259 4.630995 5.010994 4.309759 13 H 3.453972 1.086211 2.626267 4.896835 5.990540 14 H 4.281645 2.728445 1.084952 3.683441 5.563696 15 S 3.929470 2.439201 2.280457 4.321383 5.624723 16 O 3.939778 3.304265 2.982332 4.132113 5.103666 17 O 5.156677 3.183558 3.140404 5.524919 7.017276 18 H 4.622027 3.860904 1.086909 2.494288 4.779186 19 H 2.730617 1.080779 3.854896 5.545619 5.919442 11 12 13 14 15 11 H 0.000000 12 H 2.498437 0.000000 13 H 5.562542 3.725516 0.000000 14 H 6.046761 4.995022 2.144559 0.000000 15 S 5.682536 4.461883 2.487515 2.497280 0.000000 16 O 5.272586 4.530666 3.694653 3.589539 1.425586 17 O 7.031169 5.550286 2.815055 2.898784 1.423451 18 H 5.916066 5.560956 3.660383 1.790518 2.849908 19 H 4.802689 2.517512 1.798199 3.747374 3.059015 16 17 18 19 16 O 0.000000 17 O 2.567200 0.000000 18 H 3.288602 3.589085 0.000000 19 H 3.796942 3.622160 4.901668 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 0.670436 -0.848058 -0.538369 2 6 0 0.619978 0.597284 -0.741032 3 6 0 1.737279 1.395314 -0.262150 4 6 0 2.801582 0.818423 0.349995 5 6 0 2.853562 -0.614573 0.548363 6 6 0 1.837656 -1.408012 0.128459 7 6 0 -0.434914 -1.586807 -0.821170 8 6 0 -0.561538 1.184490 -1.177189 9 1 0 1.687232 2.472055 -0.421944 10 1 0 3.641977 1.411061 0.710193 11 1 0 3.734075 -1.026942 1.040094 12 1 0 1.864013 -2.489058 0.260816 13 1 0 -1.153538 -1.339472 -1.597223 14 1 0 -1.202432 0.775137 -1.951014 15 16 0 -1.804213 0.049130 0.361382 16 8 0 -1.289247 0.464841 1.624034 17 8 0 -3.160458 -0.148178 -0.023173 18 1 0 -0.710962 2.255995 -1.072678 19 1 0 -0.539569 -2.606530 -0.478686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213662 0.7128451 0.6597856 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 338.5763402018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997220 0.074105 -0.005449 -0.005484 Ang= 8.55 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) = 0.575245533406E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010194413 0.009871418 -0.000350666 2 6 -0.005440734 0.005253844 -0.002906413 3 6 -0.000922133 -0.000709385 0.001085964 4 6 -0.000229956 0.000194122 -0.000115196 5 6 -0.000283950 -0.000219848 -0.000556590 6 6 0.000720154 0.000305355 0.001104461 7 6 -0.013125651 -0.006761547 -0.000812487 8 6 0.007631471 -0.000993455 0.001918189 9 1 0.000000909 0.000009405 0.000208300 10 1 0.000094728 0.000036424 -0.000314017 11 1 -0.000045690 -0.000021782 0.000020320 12 1 0.000058841 -0.000027591 0.000267021 13 1 0.000123289 -0.001634366 -0.000625308 14 1 0.000314503 -0.002072684 0.000374423 15 16 0.003559313 -0.000044515 0.000100975 16 8 -0.002045218 -0.001882437 0.002110263 17 8 -0.000709533 0.000794707 -0.001038878 18 1 0.000736797 -0.000480483 -0.000405329 19 1 -0.000631554 -0.001617181 -0.000065032 ------------------------------------------------------------------- Cartesian Forces: Max 0.013125651 RMS 0.003224072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013288659 RMS 0.001738405 Search for a saddle point. Step number 24 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 13 16 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05327 0.00422 0.00623 0.00762 0.01031 Eigenvalues --- 0.01182 0.01255 0.01614 0.01853 0.02174 Eigenvalues --- 0.02434 0.02622 0.02657 0.02751 0.02966 Eigenvalues --- 0.03105 0.03648 0.04104 0.04446 0.04550 Eigenvalues --- 0.04681 0.05097 0.05271 0.06159 0.10404 Eigenvalues --- 0.10880 0.10912 0.11185 0.11434 0.11669 Eigenvalues --- 0.15002 0.15335 0.16290 0.25767 0.25814 Eigenvalues --- 0.26257 0.26328 0.27057 0.27213 0.27696 Eigenvalues --- 0.28122 0.32357 0.39996 0.41307 0.48119 Eigenvalues --- 0.50088 0.51350 0.52893 0.53540 0.54379 Eigenvalues --- 0.71557 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.60496 -0.57559 0.21416 -0.20858 0.17365 D22 A31 A22 A28 D51 1 -0.16581 0.15579 0.11525 0.11241 -0.09313 RFO step: Lambda0=1.338366010D-06 Lambda=-2.88059944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05274825 RMS(Int)= 0.00252575 Iteration 2 RMS(Cart)= 0.00244969 RMS(Int)= 0.00042887 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00042886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75967 -0.00001 0.00000 -0.00149 -0.00142 2.75825 R2 2.75188 0.00066 0.00000 0.00090 0.00094 2.75282 R3 2.56858 0.01329 0.00000 0.02898 0.02935 2.59794 R4 2.74794 -0.00065 0.00000 0.00410 0.00406 2.75199 R5 2.62599 -0.00791 0.00000 -0.02403 -0.02431 2.60168 R6 2.56353 -0.00041 0.00000 -0.00209 -0.00213 2.56140 R7 2.05920 0.00002 0.00000 0.00033 0.00033 2.05953 R8 2.73556 -0.00015 0.00000 0.00030 0.00031 2.73587 R9 2.05904 -0.00002 0.00000 -0.00008 -0.00008 2.05897 R10 2.56191 -0.00068 0.00000 -0.00100 -0.00095 2.56095 R11 2.05898 -0.00002 0.00000 -0.00003 -0.00003 2.05895 R12 2.05874 0.00001 0.00000 0.00061 0.00061 2.05935 R13 2.05264 -0.00031 0.00000 -0.00050 -0.00050 2.05214 R14 4.60942 -0.00074 0.00000 -0.09425 -0.09469 4.51473 R15 2.04238 0.00165 0.00000 0.00424 0.00424 2.04662 R16 2.05026 -0.00001 0.00000 0.00212 0.00212 2.05238 R17 4.30944 0.00209 0.00000 0.11684 0.11718 4.42662 R18 2.05396 -0.00064 0.00000 -0.00452 -0.00452 2.04944 R19 2.69397 0.00081 0.00000 -0.00137 -0.00137 2.69260 R20 2.68993 0.00088 0.00000 0.00429 0.00429 2.69422 A1 2.06214 -0.00017 0.00000 -0.00138 -0.00168 2.06047 A2 2.07253 -0.00051 0.00000 0.01377 0.01390 2.08643 A3 2.13898 0.00064 0.00000 -0.01537 -0.01542 2.12356 A4 2.06111 -0.00012 0.00000 -0.00182 -0.00162 2.05950 A5 2.08422 0.00078 0.00000 0.00452 0.00419 2.08840 A6 2.12322 -0.00073 0.00000 -0.00280 -0.00267 2.12055 A7 2.11536 0.00029 0.00000 0.00278 0.00264 2.11800 A8 2.04732 -0.00006 0.00000 -0.00191 -0.00186 2.04546 A9 2.12048 -0.00023 0.00000 -0.00092 -0.00086 2.11961 A10 2.10712 0.00003 0.00000 -0.00165 -0.00173 2.10539 A11 2.12116 -0.00005 0.00000 0.00114 0.00118 2.12234 A12 2.05491 0.00002 0.00000 0.00051 0.00055 2.05546 A13 2.10599 -0.00004 0.00000 -0.00090 -0.00090 2.10509 A14 2.05502 0.00005 0.00000 0.00044 0.00043 2.05544 A15 2.12217 -0.00002 0.00000 0.00049 0.00047 2.12265 A16 2.11463 0.00000 0.00000 0.00286 0.00289 2.11752 A17 2.04495 0.00016 0.00000 0.00002 0.00001 2.04496 A18 2.12350 -0.00017 0.00000 -0.00290 -0.00292 2.12059 A19 2.16869 -0.00186 0.00000 -0.00635 -0.00731 2.16138 A20 1.56192 -0.00210 0.00000 0.02042 0.02050 1.58242 A21 2.12423 0.00265 0.00000 0.00118 0.00092 2.12516 A22 1.39211 0.00155 0.00000 0.04098 0.04110 1.43320 A23 1.95754 -0.00091 0.00000 -0.00692 -0.00682 1.95072 A24 2.00955 0.00039 0.00000 -0.02126 -0.02102 1.98852 A25 2.17327 0.00009 0.00000 -0.00674 -0.00850 2.16476 A26 1.61199 0.00176 0.00000 -0.00962 -0.00970 1.60229 A27 2.09820 -0.00127 0.00000 0.01161 0.01161 2.10980 A28 1.54226 -0.00170 0.00000 -0.07073 -0.07049 1.47177 A29 1.93834 0.00104 0.00000 0.01214 0.01278 1.95112 A30 1.92946 0.00020 0.00000 0.03646 0.03584 1.96530 A31 1.26706 0.00065 0.00000 0.00992 0.00917 1.27623 A32 2.00666 0.00187 0.00000 0.00125 -0.00115 2.00551 A33 1.88696 -0.00170 0.00000 -0.02372 -0.02382 1.86314 A34 1.82920 0.00098 0.00000 0.11109 0.11181 1.94101 A35 1.98880 -0.00022 0.00000 -0.08222 -0.08242 1.90638 A36 2.24449 -0.00074 0.00000 -0.00712 -0.00675 2.23774 D1 -0.00259 -0.00011 0.00000 0.00386 0.00408 0.00149 D2 -2.96429 0.00045 0.00000 0.00480 0.00499 -2.95930 D3 2.99490 -0.00035 0.00000 -0.01977 -0.01967 2.97523 D4 0.03320 0.00021 0.00000 -0.01883 -0.01876 0.01444 D5 -0.00290 -0.00029 0.00000 -0.01977 -0.01988 -0.02278 D6 -3.12937 -0.00020 0.00000 -0.01852 -0.01850 3.13531 D7 -2.99456 0.00006 0.00000 0.00221 0.00180 -2.99276 D8 0.16216 0.00015 0.00000 0.00346 0.00317 0.16534 D9 0.54917 0.00066 0.00000 0.06613 0.06611 0.61528 D10 -0.79869 -0.00008 0.00000 0.00076 0.00117 -0.79752 D11 -2.88604 0.00002 0.00000 0.01197 0.01208 -2.87396 D12 -2.74321 0.00033 0.00000 0.04277 0.04279 -2.70042 D13 2.19211 -0.00040 0.00000 -0.02261 -0.02215 2.16997 D14 0.10476 -0.00030 0.00000 -0.01140 -0.01124 0.09353 D15 0.00565 0.00046 0.00000 0.01536 0.01517 0.02082 D16 3.13941 0.00023 0.00000 0.00740 0.00734 -3.13644 D17 2.96311 0.00005 0.00000 0.01519 0.01499 2.97810 D18 -0.18631 -0.00018 0.00000 0.00723 0.00715 -0.17916 D19 -0.73512 -0.00002 0.00000 0.06277 0.06277 -0.67234 D20 0.82936 -0.00087 0.00000 -0.02997 -0.02915 0.80021 D21 2.84528 0.00012 0.00000 0.01121 0.01152 2.85680 D22 2.59299 0.00049 0.00000 0.06361 0.06357 2.65655 D23 -2.12572 -0.00036 0.00000 -0.02913 -0.02836 -2.15408 D24 -0.10980 0.00063 0.00000 0.01205 0.01231 -0.09749 D25 -0.00327 -0.00040 0.00000 -0.01924 -0.01921 -0.02247 D26 3.14075 -0.00037 0.00000 -0.01768 -0.01761 3.12314 D27 -3.13670 -0.00016 0.00000 -0.01095 -0.01103 3.13545 D28 0.00731 -0.00013 0.00000 -0.00939 -0.00944 -0.00212 D29 -0.00244 -0.00001 0.00000 0.00301 0.00311 0.00067 D30 3.13523 0.00018 0.00000 0.01017 0.01017 -3.13778 D31 3.13682 -0.00005 0.00000 0.00151 0.00157 3.13840 D32 -0.00869 0.00014 0.00000 0.00867 0.00864 -0.00005 D33 0.00551 0.00036 0.00000 0.01680 0.01675 0.02225 D34 3.13129 0.00027 0.00000 0.01552 0.01534 -3.13656 D35 -3.13201 0.00017 0.00000 0.00936 0.00941 -3.12261 D36 -0.00623 0.00007 0.00000 0.00808 0.00800 0.00177 D37 0.92270 -0.00251 0.00000 -0.03261 -0.03198 0.89072 D38 -0.79810 -0.00343 0.00000 -0.16207 -0.16160 -0.95970 D39 2.84580 -0.00224 0.00000 -0.11350 -0.11289 2.73292 D40 -1.25903 -0.00086 0.00000 -0.01584 -0.01613 -1.27516 D41 -2.97983 -0.00178 0.00000 -0.14531 -0.14576 -3.12559 D42 0.66407 -0.00059 0.00000 -0.09674 -0.09704 0.56703 D43 3.10790 -0.00052 0.00000 -0.02646 -0.02627 3.08163 D44 1.38710 -0.00145 0.00000 -0.15593 -0.15590 1.23120 D45 -1.25219 -0.00025 0.00000 -0.10736 -0.10718 -1.35937 D46 -0.89520 -0.00204 0.00000 0.01040 0.01018 -0.88502 D47 1.05977 -0.00018 0.00000 -0.01239 -0.01179 1.04798 D48 -2.68506 -0.00044 0.00000 0.01479 0.01444 -2.67062 D49 1.27750 -0.00201 0.00000 0.00157 0.00212 1.27963 D50 -3.05071 -0.00015 0.00000 -0.02122 -0.01985 -3.07056 D51 -0.51236 -0.00041 0.00000 0.00596 0.00639 -0.50597 D52 -3.05243 -0.00153 0.00000 -0.00877 -0.00914 -3.06157 D53 -1.09746 0.00033 0.00000 -0.03156 -0.03111 -1.12857 D54 1.44089 0.00007 0.00000 -0.00438 -0.00488 1.43602 Item Value Threshold Converged? Maximum Force 0.013289 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.340209 0.001800 NO RMS Displacement 0.052617 0.001200 NO Predicted change in Energy=-1.703045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196900 0.337191 -0.463055 2 6 0 -2.184122 1.795898 -0.413518 3 6 0 -0.998504 2.451490 0.120613 4 6 0 0.074737 1.736765 0.538384 5 6 0 0.061389 0.289862 0.490460 6 6 0 -1.024285 -0.375268 0.026263 7 6 0 -3.363725 -0.320358 -0.773116 8 6 0 -3.343453 2.496088 -0.660752 9 1 0 -1.004977 3.540749 0.156106 10 1 0 0.970399 2.223703 0.922857 11 1 0 0.947709 -0.237851 0.841281 12 1 0 -1.051737 -1.464013 -0.011869 13 1 0 -4.098716 0.052943 -1.480024 14 1 0 -4.073108 2.216731 -1.415149 15 16 0 -4.584236 1.078121 0.731001 16 8 0 -4.086815 1.101525 2.066011 17 8 0 -5.941832 1.063303 0.295813 18 1 0 -3.434116 3.539683 -0.379910 19 1 0 -3.487885 -1.379943 -0.586567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459604 0.000000 3 C 2.499417 1.456293 0.000000 4 C 2.849916 2.451950 1.355437 0.000000 5 C 2.451795 2.850901 2.435733 1.447758 0.000000 6 C 1.456728 2.500518 2.828450 2.435323 1.355199 7 C 1.374769 2.449349 3.751822 4.216018 3.701405 8 C 2.452449 1.376750 2.472106 3.701151 4.217306 9 H 3.473734 2.181596 1.089856 2.136885 3.437615 10 H 3.938459 3.452523 2.138237 1.089559 2.180140 11 H 3.452612 3.939419 3.397008 2.180123 1.089551 12 H 2.181582 3.474282 3.918105 3.437543 2.137162 13 H 2.175299 2.800178 4.233956 4.932234 4.609274 14 H 2.821225 2.179136 3.444832 4.609910 4.943504 15 S 2.770220 2.754210 3.887954 4.709239 4.718160 16 O 3.248409 3.201633 3.891611 4.478357 4.510959 17 O 3.889426 3.893614 5.137533 6.059001 6.055969 18 H 3.434177 2.145787 2.714202 4.050410 4.851539 19 H 2.151848 3.437399 4.623528 4.865353 4.067626 6 7 8 9 10 6 C 0.000000 7 C 2.472853 0.000000 8 C 3.754360 2.818760 0.000000 9 H 3.918216 4.619014 2.688316 0.000000 10 H 3.396659 5.304074 4.603404 2.494920 0.000000 11 H 2.138200 4.604515 5.305149 4.308163 2.463010 12 H 1.089759 2.689374 4.621192 5.007798 4.308363 13 H 3.450274 1.085948 2.685254 4.940945 6.015144 14 H 4.253404 2.711503 1.086071 3.692599 5.559072 15 S 3.909251 2.389091 2.342467 4.382480 5.674780 16 O 3.964919 3.256571 3.151607 4.369813 5.304856 17 O 5.130732 3.115086 3.117605 5.525377 7.036949 18 H 4.615095 3.880655 1.084519 2.487575 4.777945 19 H 2.730249 1.083022 3.879431 5.561440 5.927978 11 12 13 14 15 11 H 0.000000 12 H 2.495821 0.000000 13 H 5.562322 3.706847 0.000000 14 H 6.027027 4.964449 2.164912 0.000000 15 S 5.687386 4.415070 2.485024 2.482668 0.000000 16 O 5.351666 4.484559 3.697841 3.655454 1.424861 17 O 7.032518 5.513168 2.751636 2.783867 1.425719 18 H 5.912822 5.554112 3.716087 1.797285 2.935334 19 H 4.797669 2.504429 1.795701 3.736991 2.996673 16 17 18 19 16 O 0.000000 17 O 2.564400 0.000000 18 H 3.514706 3.588551 0.000000 19 H 3.681382 3.573500 4.924259 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 0.660651 -0.769182 -0.609458 2 6 0 0.649203 0.688677 -0.679880 3 6 0 1.788680 1.408767 -0.128653 4 6 0 2.843217 0.751674 0.413003 5 6 0 2.853823 -0.694303 0.484018 6 6 0 1.809743 -1.416234 0.009385 7 6 0 -0.474368 -1.472585 -0.936484 8 6 0 -0.501929 1.343501 -1.056098 9 1 0 1.764247 2.496956 -0.183729 10 1 0 3.705359 1.285813 0.811180 11 1 0 3.723424 -1.174168 0.931951 12 1 0 1.800485 -2.504792 0.059673 13 1 0 -1.167977 -1.172648 -1.716372 14 1 0 -1.177769 0.989311 -1.828976 15 16 0 -1.808558 0.019640 0.367722 16 8 0 -1.397875 0.161555 1.724714 17 8 0 -3.135207 -0.057239 -0.148773 18 1 0 -0.625395 2.404536 -0.868636 19 1 0 -0.594907 -2.515667 -0.671178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079134 0.7026953 0.6556377 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 337.8212569894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998373 -0.056525 0.004817 0.005683 Ang= -6.54 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) = 0.412024105799E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0001 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 -0.000912421 -0.000255010 -0.001180746 2 6 -0.000098915 -0.000107283 0.000002915 3 6 -0.000061715 -0.000163220 0.000281534 4 6 -0.000034064 0.000022514 -0.000069923 5 6 -0.000016206 0.000001096 -0.000084534 6 6 -0.000141139 0.000084502 0.000146467 7 6 0.000158423 0.001201250 0.001015214 8 6 0.000328071 0.000275359 0.000047334 9 1 -0.000004976 -0.000005421 0.000048296 10 1 -0.000002691 0.000015956 -0.000031829 11 1 -0.000021138 -0.000018160 0.000005064 12 1 0.000012795 -0.000004195 0.000026521 13 1 -0.000072368 -0.000451089 -0.000074863 14 1 -0.000076924 -0.000235975 0.000218095 15 16 0.000650069 -0.000221280 -0.000031261 16 8 -0.000173658 -0.000541395 -0.000185577 17 8 0.000143687 0.000362598 -0.000400945 18 1 -0.000093952 -0.000004045 -0.000110647 19 1 0.000417121 0.000043799 0.000378885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201250 RMS 0.000349991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001205104 RMS 0.000189767 Search for a saddle point. Step number 25 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 12 13 15 16 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05136 0.00462 0.00647 0.00744 0.01029 Eigenvalues --- 0.01178 0.01251 0.01639 0.01860 0.02186 Eigenvalues --- 0.02445 0.02634 0.02659 0.02751 0.02967 Eigenvalues --- 0.03090 0.03640 0.04110 0.04423 0.04545 Eigenvalues --- 0.04707 0.05073 0.05298 0.06165 0.10410 Eigenvalues --- 0.10891 0.10920 0.11212 0.11439 0.11672 Eigenvalues --- 0.15002 0.15333 0.16244 0.25768 0.25815 Eigenvalues --- 0.26259 0.26327 0.27064 0.27225 0.27695 Eigenvalues --- 0.28122 0.32342 0.40144 0.41629 0.48311 Eigenvalues --- 0.50091 0.51354 0.52999 0.53550 0.54391 Eigenvalues --- 0.71615 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.60269 -0.57468 0.21770 -0.20766 0.17708 D22 A31 A22 A28 D51 1 -0.16342 0.15401 0.12038 0.10823 -0.08986 RFO step: Lambda0=4.634685493D-06 Lambda=-2.92231265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02330998 RMS(Int)= 0.00052209 Iteration 2 RMS(Cart)= 0.00052013 RMS(Int)= 0.00009291 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75825 -0.00008 0.00000 0.00143 0.00149 2.75974 R2 2.75282 -0.00010 0.00000 0.00259 0.00260 2.75542 R3 2.59794 -0.00121 0.00000 -0.00855 -0.00844 2.58950 R4 2.75199 -0.00004 0.00000 0.00279 0.00278 2.75478 R5 2.60168 -0.00019 0.00000 -0.00625 -0.00630 2.59538 R6 2.56140 -0.00012 0.00000 -0.00185 -0.00187 2.55954 R7 2.05953 0.00000 0.00000 0.00017 0.00017 2.05970 R8 2.73587 -0.00006 0.00000 0.00092 0.00092 2.73678 R9 2.05897 -0.00001 0.00000 -0.00011 -0.00011 2.05886 R10 2.56095 -0.00009 0.00000 -0.00129 -0.00128 2.55967 R11 2.05895 -0.00001 0.00000 -0.00008 -0.00008 2.05887 R12 2.05935 0.00000 0.00000 0.00041 0.00041 2.05975 R13 2.05214 -0.00006 0.00000 -0.00066 -0.00066 2.05148 R14 4.51473 -0.00084 0.00000 -0.03924 -0.03934 4.47539 R15 2.04662 -0.00003 0.00000 0.00289 0.00289 2.04951 R16 2.05238 -0.00004 0.00000 -0.00085 -0.00085 2.05152 R17 4.42662 -0.00016 0.00000 0.05079 0.05082 4.47744 R18 2.04944 -0.00002 0.00000 -0.00073 -0.00073 2.04872 R19 2.69260 -0.00024 0.00000 -0.00321 -0.00321 2.68938 R20 2.69422 -0.00002 0.00000 -0.00092 -0.00092 2.69329 A1 2.06047 -0.00004 0.00000 -0.00290 -0.00298 2.05748 A2 2.08643 0.00025 0.00000 0.00795 0.00799 2.09443 A3 2.12356 -0.00023 0.00000 -0.00726 -0.00732 2.11624 A4 2.05950 -0.00001 0.00000 -0.00044 -0.00039 2.05911 A5 2.08840 -0.00005 0.00000 0.00329 0.00324 2.09165 A6 2.12055 0.00005 0.00000 -0.00316 -0.00317 2.11737 A7 2.11800 0.00003 0.00000 0.00192 0.00191 2.11991 A8 2.04546 0.00000 0.00000 -0.00149 -0.00148 2.04398 A9 2.11961 -0.00003 0.00000 -0.00046 -0.00046 2.11916 A10 2.10539 -0.00003 0.00000 -0.00106 -0.00107 2.10431 A11 2.12234 -0.00001 0.00000 0.00048 0.00049 2.12282 A12 2.05546 0.00004 0.00000 0.00057 0.00058 2.05603 A13 2.10509 -0.00001 0.00000 -0.00052 -0.00051 2.10458 A14 2.05544 0.00003 0.00000 0.00053 0.00052 2.05596 A15 2.12265 -0.00002 0.00000 -0.00001 -0.00002 2.12263 A16 2.11752 0.00005 0.00000 0.00283 0.00286 2.12038 A17 2.04496 0.00000 0.00000 -0.00100 -0.00102 2.04394 A18 2.12059 -0.00005 0.00000 -0.00186 -0.00188 2.11871 A19 2.16138 0.00004 0.00000 0.01287 0.01277 2.17415 A20 1.58242 0.00009 0.00000 0.01375 0.01368 1.59611 A21 2.12516 -0.00009 0.00000 -0.01503 -0.01505 2.11010 A22 1.43320 0.00012 0.00000 0.00980 0.00958 1.44278 A23 1.95072 0.00001 0.00000 -0.00057 -0.00050 1.95023 A24 1.98852 -0.00006 0.00000 -0.01150 -0.01138 1.97714 A25 2.16476 -0.00011 0.00000 0.00575 0.00531 2.17008 A26 1.60229 -0.00019 0.00000 -0.00797 -0.00805 1.59424 A27 2.10980 0.00016 0.00000 0.00513 0.00513 2.11493 A28 1.47177 -0.00012 0.00000 -0.03034 -0.03013 1.44164 A29 1.95112 0.00001 0.00000 -0.00141 -0.00138 1.94974 A30 1.96530 0.00010 0.00000 0.01272 0.01271 1.97801 A31 1.27623 0.00008 0.00000 0.00372 0.00363 1.27986 A32 2.00551 -0.00020 0.00000 -0.03206 -0.03203 1.97348 A33 1.86314 -0.00002 0.00000 0.00992 0.01008 1.87323 A34 1.94101 0.00017 0.00000 0.03687 0.03729 1.97830 A35 1.90638 -0.00027 0.00000 -0.04201 -0.04193 1.86444 A36 2.23774 0.00017 0.00000 0.01554 0.01546 2.25320 D1 0.00149 0.00000 0.00000 -0.00509 -0.00504 -0.00355 D2 -2.95930 0.00005 0.00000 -0.00288 -0.00278 -2.96207 D3 2.97523 -0.00015 0.00000 -0.02028 -0.02028 2.95495 D4 0.01444 -0.00010 0.00000 -0.01806 -0.01802 -0.00358 D5 -0.02278 -0.00007 0.00000 -0.00106 -0.00108 -0.02386 D6 3.13531 -0.00005 0.00000 0.00107 0.00108 3.13640 D7 -2.99276 0.00004 0.00000 0.01292 0.01281 -2.97995 D8 0.16534 0.00006 0.00000 0.01505 0.01497 0.18031 D9 0.61528 0.00025 0.00000 0.02840 0.02852 0.64380 D10 -0.79752 0.00005 0.00000 0.00848 0.00860 -0.78891 D11 -2.87396 0.00010 0.00000 0.01815 0.01822 -2.85574 D12 -2.70042 0.00011 0.00000 0.01315 0.01325 -2.68717 D13 2.16997 -0.00009 0.00000 -0.00677 -0.00667 2.16330 D14 0.09353 -0.00005 0.00000 0.00290 0.00295 0.09647 D15 0.02082 0.00007 0.00000 0.00768 0.00765 0.02847 D16 -3.13644 0.00004 0.00000 0.00573 0.00573 -3.13071 D17 2.97810 0.00001 0.00000 0.00614 0.00606 2.98416 D18 -0.17916 -0.00002 0.00000 0.00419 0.00414 -0.17502 D19 -0.67234 0.00019 0.00000 0.03481 0.03486 -0.63748 D20 0.80021 -0.00008 0.00000 -0.00740 -0.00736 0.79285 D21 2.85680 -0.00003 0.00000 0.00436 0.00434 2.86114 D22 2.65655 0.00025 0.00000 0.03678 0.03687 2.69343 D23 -2.15408 -0.00002 0.00000 -0.00543 -0.00535 -2.15943 D24 -0.09749 0.00003 0.00000 0.00633 0.00635 -0.09114 D25 -0.02247 -0.00008 0.00000 -0.00403 -0.00403 -0.02650 D26 3.12314 -0.00004 0.00000 -0.00154 -0.00153 3.12161 D27 3.13545 -0.00005 0.00000 -0.00199 -0.00202 3.13343 D28 -0.00212 -0.00002 0.00000 0.00050 0.00048 -0.00164 D29 0.00067 0.00000 0.00000 -0.00243 -0.00241 -0.00174 D30 -3.13778 0.00004 0.00000 0.00002 0.00002 -3.13776 D31 3.13840 -0.00003 0.00000 -0.00483 -0.00481 3.13358 D32 -0.00005 0.00002 0.00000 -0.00238 -0.00239 -0.00244 D33 0.02225 0.00007 0.00000 0.00496 0.00495 0.02720 D34 -3.13656 0.00005 0.00000 0.00275 0.00270 -3.13385 D35 -3.12261 0.00003 0.00000 0.00242 0.00243 -3.12018 D36 0.00177 0.00000 0.00000 0.00020 0.00018 0.00195 D37 0.89072 -0.00007 0.00000 -0.01513 -0.01508 0.87564 D38 -0.95970 -0.00032 0.00000 -0.06365 -0.06343 -1.02313 D39 2.73292 -0.00033 0.00000 -0.06151 -0.06150 2.67142 D40 -1.27516 -0.00008 0.00000 -0.02519 -0.02530 -1.30046 D41 -3.12559 -0.00034 0.00000 -0.07371 -0.07365 3.08395 D42 0.56703 -0.00035 0.00000 -0.07157 -0.07172 0.49531 D43 3.08163 -0.00014 0.00000 -0.02851 -0.02851 3.05311 D44 1.23120 -0.00040 0.00000 -0.07703 -0.07686 1.15434 D45 -1.35937 -0.00041 0.00000 -0.07489 -0.07493 -1.43430 D46 -0.88502 0.00016 0.00000 0.00865 0.00861 -0.87642 D47 1.04798 -0.00006 0.00000 -0.03163 -0.03177 1.01621 D48 -2.67062 0.00010 0.00000 -0.01304 -0.01306 -2.68368 D49 1.27963 0.00008 0.00000 0.01611 0.01627 1.29590 D50 -3.07056 -0.00015 0.00000 -0.02417 -0.02410 -3.09466 D51 -0.50597 0.00001 0.00000 -0.00559 -0.00539 -0.51136 D52 -3.06157 0.00005 0.00000 0.00291 0.00292 -3.05865 D53 -1.12857 -0.00018 0.00000 -0.03737 -0.03745 -1.16602 D54 1.43602 -0.00002 0.00000 -0.01879 -0.01874 1.41727 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.165114 0.001800 NO RMS Displacement 0.023316 0.001200 NO Predicted change in Energy=-1.519626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201149 0.344056 -0.466421 2 6 0 -2.182474 1.803568 -0.419297 3 6 0 -0.994845 2.455292 0.119100 4 6 0 0.077373 1.739502 0.534466 5 6 0 0.060787 0.292203 0.484893 6 6 0 -1.027863 -0.369164 0.024280 7 6 0 -3.366154 -0.317334 -0.754616 8 6 0 -3.333496 2.510194 -0.668508 9 1 0 -1.000224 3.544556 0.157334 10 1 0 0.973474 2.224516 0.920184 11 1 0 0.946185 -0.238318 0.833670 12 1 0 -1.057337 -1.458130 -0.012132 13 1 0 -4.109683 0.026540 -1.466965 14 1 0 -4.081900 2.223078 -1.400645 15 16 0 -4.588899 1.065971 0.728651 16 8 0 -4.105298 1.014151 2.066123 17 8 0 -5.934382 1.105638 0.260265 18 1 0 -3.420753 3.555506 -0.394544 19 1 0 -3.473538 -1.375207 -0.541009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460392 0.000000 3 C 2.501064 1.457765 0.000000 4 C 2.853193 2.453707 1.354450 0.000000 5 C 2.454393 2.852018 2.434567 1.448244 0.000000 6 C 1.458106 2.500131 2.826240 2.434812 1.354522 7 C 1.370302 2.451889 3.751525 4.213097 3.694840 8 C 2.452591 1.373418 2.468325 3.697991 4.215564 9 H 3.474837 2.182031 1.089948 2.135805 3.436691 10 H 3.941705 3.454188 2.137585 1.089502 2.180897 11 H 3.454723 3.940524 3.396136 2.180855 1.089507 12 H 2.182329 3.474247 3.916120 3.436741 2.135626 13 H 2.178165 2.823042 4.256366 4.946858 4.612282 14 H 2.817929 2.178727 3.448690 4.612814 4.944229 15 S 2.765991 2.766354 3.901153 4.718628 4.719928 16 O 3.238609 3.240022 3.942423 4.512964 4.514174 17 O 3.878802 3.876302 5.122550 6.051294 6.054270 18 H 3.435988 2.145515 2.712809 4.049422 4.852184 19 H 2.140188 3.433114 4.610031 4.844278 4.040320 6 7 8 9 10 6 C 0.000000 7 C 2.465151 0.000000 8 C 3.753212 2.829027 0.000000 9 H 3.916079 4.619899 2.682550 0.000000 10 H 3.396346 5.300785 4.599515 2.493978 0.000000 11 H 2.137544 4.596212 5.303444 4.307676 2.464504 12 H 1.089973 2.680174 4.621615 5.005881 4.307585 13 H 3.446449 1.085599 2.721863 4.968251 6.030593 14 H 4.251738 2.717230 1.085620 3.697342 5.562649 15 S 3.903426 2.368273 2.369361 4.398680 5.684972 16 O 3.943766 3.205581 3.211235 4.437107 5.345286 17 O 5.128807 3.106546 3.098388 5.504982 7.028929 18 H 4.615667 3.889926 1.084134 2.482670 4.775906 19 H 2.704256 1.084553 3.890014 5.550589 5.904998 11 12 13 14 15 11 H 0.000000 12 H 2.493476 0.000000 13 H 5.561013 3.692912 0.000000 14 H 6.027626 4.962584 2.197714 0.000000 15 S 5.687649 4.403610 2.476043 2.475853 0.000000 16 O 5.348373 4.440877 3.668528 3.671584 1.423161 17 O 7.034004 5.516582 2.734465 2.727450 1.425230 18 H 5.913693 5.555945 3.752108 1.795751 2.970509 19 H 4.766152 2.474796 1.796377 3.749231 2.969077 16 17 18 19 16 O 0.000000 17 O 2.571972 0.000000 18 H 3.603050 3.570568 0.000000 19 H 3.592393 3.585023 4.933171 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 0.654370 -0.729733 -0.648301 2 6 0 0.653727 0.730658 -0.647053 3 6 0 1.797924 1.414549 -0.056981 4 6 0 2.849950 0.726337 0.447142 5 6 0 2.852695 -0.721898 0.443189 6 6 0 1.802511 -1.411681 -0.062817 7 6 0 -0.482817 -1.415134 -0.987066 8 6 0 -0.487251 1.413889 -0.990041 9 1 0 1.777975 2.504311 -0.054197 10 1 0 3.714641 1.234982 0.872116 11 1 0 3.720380 -1.229500 0.863296 12 1 0 1.787561 -2.501547 -0.065965 13 1 0 -1.184052 -1.103614 -1.755017 14 1 0 -1.185054 1.094099 -1.757750 15 16 0 -1.811493 -0.002182 0.371943 16 8 0 -1.412093 -0.005620 1.737905 17 8 0 -3.125344 0.005036 -0.180347 18 1 0 -0.603191 2.466045 -0.755791 19 1 0 -0.591532 -2.467104 -0.746660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061980 0.7021286 0.6552319 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 337.8060707674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 -0.029163 0.000598 0.001297 Ang= -3.35 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) = 0.403187681502E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0001 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 0.003054223 0.001706105 0.000966992 2 6 -0.000141347 0.000192510 0.000114617 3 6 -0.000064322 0.000227626 -0.000260455 4 6 0.000091582 -0.000087385 0.000138513 5 6 0.000034409 0.000003277 0.000061429 6 6 0.000239833 -0.000161853 -0.000129055 7 6 -0.002641582 -0.002419526 -0.001060028 8 6 0.000155141 0.000482659 -0.000291096 9 1 -0.000022059 0.000009372 -0.000006365 10 1 0.000044849 -0.000030537 -0.000027818 11 1 0.000031017 0.000032556 0.000011408 12 1 -0.000039712 0.000000859 0.000033022 13 1 0.000068112 0.000218020 -0.000127889 14 1 0.000092241 -0.000086731 -0.000202410 15 16 -0.000105849 0.000186216 0.000314155 16 8 -0.000317037 -0.000001372 0.000523545 17 8 -0.000149421 -0.000112837 0.000264700 18 1 0.000007424 0.000025453 -0.000045917 19 1 -0.000337502 -0.000184414 -0.000277348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054223 RMS 0.000710730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573909 RMS 0.000388777 Search for a saddle point. Step number 26 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 12 13 14 15 16 17 18 19 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05010 0.00515 0.00599 0.00644 0.00926 Eigenvalues --- 0.01088 0.01241 0.01627 0.01894 0.02205 Eigenvalues --- 0.02418 0.02658 0.02675 0.02758 0.02935 Eigenvalues --- 0.03058 0.03636 0.04194 0.04515 0.04540 Eigenvalues --- 0.04770 0.05066 0.05293 0.06212 0.10412 Eigenvalues --- 0.10899 0.10951 0.11244 0.11437 0.11697 Eigenvalues --- 0.15002 0.15354 0.16232 0.25771 0.25819 Eigenvalues --- 0.26266 0.26329 0.27111 0.27280 0.27696 Eigenvalues --- 0.28122 0.32410 0.40962 0.42718 0.48705 Eigenvalues --- 0.50094 0.51351 0.53336 0.53838 0.54560 Eigenvalues --- 0.71749 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D12 1 -0.60015 -0.57486 -0.21588 0.21397 0.17793 D22 A31 A22 A28 D51 1 -0.16534 0.14747 0.12331 0.10928 -0.09800 RFO step: Lambda0=4.527403682D-06 Lambda=-6.60112468D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489601 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75974 0.00015 0.00000 -0.00114 -0.00114 2.75860 R2 2.75542 0.00021 0.00000 -0.00148 -0.00148 2.75394 R3 2.58950 0.00357 0.00000 0.00838 0.00838 2.59787 R4 2.75478 0.00004 0.00000 -0.00076 -0.00076 2.75402 R5 2.59538 0.00018 0.00000 0.00169 0.00169 2.59707 R6 2.55954 0.00026 0.00000 0.00091 0.00091 2.56045 R7 2.05970 0.00001 0.00000 -0.00010 -0.00010 2.05960 R8 2.73678 0.00006 0.00000 -0.00047 -0.00047 2.73631 R9 2.05886 0.00001 0.00000 0.00006 0.00006 2.05892 R10 2.55967 0.00010 0.00000 0.00078 0.00078 2.56045 R11 2.05887 0.00001 0.00000 0.00005 0.00005 2.05892 R12 2.05975 0.00000 0.00000 -0.00016 -0.00016 2.05959 R13 2.05148 0.00011 0.00000 0.00050 0.00050 2.05199 R14 4.47539 0.00083 0.00000 -0.00208 -0.00208 4.47331 R15 2.04951 0.00016 0.00000 -0.00093 -0.00093 2.04858 R16 2.05152 0.00010 0.00000 0.00047 0.00047 2.05200 R17 4.47744 0.00080 0.00000 -0.00115 -0.00115 4.47629 R18 2.04872 0.00001 0.00000 -0.00025 -0.00025 2.04847 R19 2.68938 0.00038 0.00000 0.00140 0.00140 2.69078 R20 2.69329 0.00005 0.00000 0.00090 0.00090 2.69420 A1 2.05748 0.00012 0.00000 0.00171 0.00171 2.05919 A2 2.09443 -0.00048 0.00000 -0.00331 -0.00331 2.09112 A3 2.11624 0.00036 0.00000 0.00205 0.00205 2.11830 A4 2.05911 -0.00007 0.00000 -0.00009 -0.00009 2.05902 A5 2.09165 0.00022 0.00000 -0.00024 -0.00024 2.09141 A6 2.11737 -0.00013 0.00000 0.00087 0.00087 2.11825 A7 2.11991 -0.00002 0.00000 -0.00082 -0.00082 2.11909 A8 2.04398 -0.00001 0.00000 0.00050 0.00050 2.04448 A9 2.11916 0.00003 0.00000 0.00033 0.00033 2.11949 A10 2.10431 0.00006 0.00000 0.00045 0.00045 2.10476 A11 2.12282 0.00001 0.00000 -0.00006 -0.00006 2.12276 A12 2.05603 -0.00008 0.00000 -0.00038 -0.00038 2.05565 A13 2.10458 0.00001 0.00000 0.00017 0.00017 2.10475 A14 2.05596 -0.00005 0.00000 -0.00031 -0.00031 2.05565 A15 2.12263 0.00004 0.00000 0.00014 0.00014 2.12277 A16 2.12038 -0.00010 0.00000 -0.00135 -0.00135 2.11903 A17 2.04394 0.00002 0.00000 0.00055 0.00055 2.04449 A18 2.11871 0.00007 0.00000 0.00082 0.00082 2.11953 A19 2.17415 -0.00027 0.00000 -0.00673 -0.00674 2.16741 A20 1.59611 -0.00027 0.00000 -0.00104 -0.00104 1.59507 A21 2.11010 0.00035 0.00000 0.00453 0.00453 2.11463 A22 1.44278 0.00009 0.00000 0.00390 0.00392 1.44670 A23 1.95023 -0.00008 0.00000 0.00059 0.00058 1.95081 A24 1.97714 0.00010 0.00000 0.00015 0.00014 1.97729 A25 2.17008 0.00009 0.00000 -0.00286 -0.00287 2.16721 A26 1.59424 0.00028 0.00000 0.00008 0.00008 1.59432 A27 2.11493 -0.00020 0.00000 0.00012 0.00012 2.11505 A28 1.44164 -0.00008 0.00000 0.00410 0.00411 1.44575 A29 1.94974 0.00006 0.00000 0.00115 0.00115 1.95089 A30 1.97801 -0.00003 0.00000 0.00007 0.00007 1.97809 A31 1.27986 0.00013 0.00000 -0.00060 -0.00061 1.27925 A32 1.97348 0.00039 0.00000 0.00954 0.00953 1.98301 A33 1.87323 -0.00022 0.00000 -0.00538 -0.00538 1.86785 A34 1.97830 0.00020 0.00000 0.00348 0.00347 1.98177 A35 1.86444 0.00004 0.00000 0.00586 0.00586 1.87030 A36 2.25320 -0.00032 0.00000 -0.00865 -0.00865 2.24455 D1 -0.00355 0.00000 0.00000 0.00321 0.00321 -0.00034 D2 -2.96207 -0.00004 0.00000 -0.00021 -0.00021 -2.96228 D3 2.95495 0.00010 0.00000 0.00621 0.00621 2.96116 D4 -0.00358 0.00006 0.00000 0.00279 0.00279 -0.00079 D5 -0.02386 0.00003 0.00000 -0.00051 -0.00050 -0.02436 D6 3.13640 -0.00002 0.00000 -0.00176 -0.00176 3.13464 D7 -2.97995 0.00002 0.00000 -0.00295 -0.00296 -2.98291 D8 0.18031 -0.00002 0.00000 -0.00421 -0.00421 0.17609 D9 0.64380 -0.00008 0.00000 0.00081 0.00080 0.64460 D10 -0.78891 -0.00002 0.00000 -0.00369 -0.00369 -0.79261 D11 -2.85574 -0.00008 0.00000 -0.00475 -0.00475 -2.86049 D12 -2.68717 -0.00001 0.00000 0.00385 0.00384 -2.68333 D13 2.16330 0.00005 0.00000 -0.00065 -0.00066 2.16264 D14 0.09647 -0.00001 0.00000 -0.00171 -0.00171 0.09477 D15 0.02847 -0.00004 0.00000 -0.00372 -0.00372 0.02475 D16 -3.13071 -0.00003 0.00000 -0.00341 -0.00341 -3.13412 D17 2.98416 0.00004 0.00000 -0.00037 -0.00037 2.98379 D18 -0.17502 0.00005 0.00000 -0.00006 -0.00006 -0.17508 D19 -0.63748 -0.00012 0.00000 -0.00520 -0.00519 -0.64268 D20 0.79285 -0.00004 0.00000 0.00004 0.00004 0.79289 D21 2.86114 0.00005 0.00000 0.00023 0.00023 2.86137 D22 2.69343 -0.00017 0.00000 -0.00862 -0.00862 2.68481 D23 -2.15943 -0.00009 0.00000 -0.00338 -0.00339 -2.16281 D24 -0.09114 0.00000 0.00000 -0.00320 -0.00320 -0.09434 D25 -0.02650 0.00004 0.00000 0.00140 0.00141 -0.02509 D26 3.12161 0.00000 0.00000 0.00004 0.00004 3.12165 D27 3.13343 0.00003 0.00000 0.00108 0.00108 3.13452 D28 -0.00164 -0.00001 0.00000 -0.00028 -0.00028 -0.00192 D29 -0.00174 0.00000 0.00000 0.00148 0.00148 -0.00026 D30 -3.13776 -0.00002 0.00000 0.00079 0.00079 -3.13697 D31 3.13358 0.00004 0.00000 0.00279 0.00279 3.13637 D32 -0.00244 0.00002 0.00000 0.00210 0.00210 -0.00034 D33 0.02720 -0.00003 0.00000 -0.00190 -0.00190 0.02530 D34 -3.13385 0.00001 0.00000 -0.00060 -0.00060 -3.13445 D35 -3.12018 -0.00002 0.00000 -0.00119 -0.00119 -3.12137 D36 0.00195 0.00003 0.00000 0.00012 0.00012 0.00207 D37 0.87564 -0.00012 0.00000 0.00340 0.00340 0.87905 D38 -1.02313 -0.00031 0.00000 0.00141 0.00141 -1.02172 D39 2.67142 0.00001 0.00000 0.01081 0.01081 2.68222 D40 -1.30046 0.00012 0.00000 0.01029 0.01029 -1.29017 D41 3.08395 -0.00007 0.00000 0.00830 0.00829 3.09225 D42 0.49531 0.00025 0.00000 0.01769 0.01769 0.51301 D43 3.05311 0.00017 0.00000 0.00804 0.00804 3.06115 D44 1.15434 -0.00003 0.00000 0.00605 0.00604 1.16038 D45 -1.43430 0.00029 0.00000 0.01544 0.01544 -1.41886 D46 -0.87642 -0.00039 0.00000 -0.00293 -0.00294 -0.87935 D47 1.01621 0.00005 0.00000 0.00677 0.00677 1.02299 D48 -2.68368 -0.00018 0.00000 0.00435 0.00436 -2.67932 D49 1.29590 -0.00034 0.00000 -0.00609 -0.00609 1.28981 D50 -3.09466 0.00011 0.00000 0.00362 0.00362 -3.09104 D51 -0.51136 -0.00013 0.00000 0.00120 0.00120 -0.51016 D52 -3.05865 -0.00031 0.00000 -0.00314 -0.00314 -3.06179 D53 -1.16602 0.00014 0.00000 0.00657 0.00657 -1.15946 D54 1.41727 -0.00009 0.00000 0.00415 0.00415 1.42142 Item Value Threshold Converged? Maximum Force 0.003574 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.023395 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-3.080260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199323 0.344431 -0.463528 2 6 0 -2.181715 1.803370 -0.416898 3 6 0 -0.993119 2.455941 0.117237 4 6 0 0.079207 1.739656 0.533045 5 6 0 0.061820 0.292516 0.486415 6 6 0 -1.027189 -0.369568 0.026472 7 6 0 -3.369000 -0.315958 -0.756169 8 6 0 -3.334135 2.509260 -0.666653 9 1 0 -0.997385 3.545260 0.152393 10 1 0 0.976611 2.224648 0.915838 11 1 0 0.947151 -0.237505 0.836202 12 1 0 -1.057704 -1.458466 -0.008520 13 1 0 -4.105355 0.035703 -1.472561 14 1 0 -4.078431 2.221076 -1.402919 15 16 0 -4.588108 1.064896 0.730614 16 8 0 -4.113284 1.017562 2.072177 17 8 0 -5.935076 1.093258 0.264227 18 1 0 -3.422453 3.554523 -0.393366 19 1 0 -3.482687 -1.373985 -0.549177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459790 0.000000 3 C 2.500138 1.457364 0.000000 4 C 2.851580 2.453206 1.354933 0.000000 5 C 2.453131 2.851684 2.435076 1.447996 0.000000 6 C 1.457323 2.500233 2.827171 2.435067 1.354933 7 C 1.374735 2.452814 3.753807 4.216366 3.699294 8 C 2.452661 1.374311 2.469348 3.698982 4.216163 9 H 3.474093 2.181951 1.089895 2.136388 3.437125 10 H 3.940105 3.453793 2.138012 1.089533 2.180455 11 H 3.453729 3.940207 3.396499 2.180458 1.089534 12 H 2.181918 3.474155 3.916959 3.437128 2.136407 13 H 2.178628 2.817705 4.251002 4.943325 4.611820 14 H 2.816966 2.178130 3.447490 4.611472 4.942732 15 S 2.766106 2.766380 3.903227 4.719975 4.719961 16 O 3.247485 3.247145 3.952993 4.524083 4.524580 17 O 3.878946 3.880195 5.128494 6.054890 6.054198 18 H 3.435937 2.146281 2.714638 4.051370 4.853335 19 H 2.146465 3.435930 4.616318 4.853149 4.051321 6 7 8 9 10 6 C 0.000000 7 C 2.469712 0.000000 8 C 3.753674 2.826850 0.000000 9 H 3.916966 4.621585 2.684126 0.000000 10 H 3.396490 5.304207 4.600849 2.494699 0.000000 11 H 2.138018 4.601190 5.304027 4.307914 2.463617 12 H 1.089888 2.684473 4.621486 5.006677 4.307924 13 H 3.447673 1.085865 2.713439 4.961546 6.026799 14 H 4.250255 2.712585 1.085871 3.696662 5.561484 15 S 3.903031 2.367172 2.368753 4.402254 5.687305 16 O 3.953862 3.214308 3.214565 4.447883 5.357351 17 O 5.126767 3.100297 3.104270 5.514129 7.033922 18 H 4.616497 3.887815 1.084002 2.485738 4.778530 19 H 2.714718 1.084063 3.887861 5.555889 5.914539 11 12 13 14 15 11 H 0.000000 12 H 2.494743 0.000000 13 H 5.561730 3.696503 0.000000 14 H 6.026172 4.960663 2.186647 0.000000 15 S 5.687397 4.401980 2.479167 2.479614 0.000000 16 O 5.358249 4.449336 3.678217 3.677765 1.423900 17 O 7.033003 5.511302 2.735459 2.738334 1.425708 18 H 5.914791 5.556097 3.743409 1.796549 2.969904 19 H 4.778527 2.485958 1.796545 3.742760 2.967822 16 17 18 19 16 O 0.000000 17 O 2.567750 0.000000 18 H 3.604486 3.578202 0.000000 19 H 3.603978 3.572552 4.931339 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 0.655973 -0.729947 -0.645550 2 6 0 0.656511 0.729843 -0.645947 3 6 0 1.802349 1.413169 -0.059407 4 6 0 2.852887 0.723269 0.446805 5 6 0 2.852455 -0.724727 0.446828 6 6 0 1.801367 -1.414002 -0.059092 7 6 0 -0.486283 -1.413080 -0.989756 8 6 0 -0.484425 1.413770 -0.991257 9 1 0 1.785353 2.502931 -0.060468 10 1 0 3.719387 1.230825 0.869470 11 1 0 3.718793 -1.232791 0.869217 12 1 0 1.783640 -2.503746 -0.060083 13 1 0 -1.178898 -1.093344 -1.762514 14 1 0 -1.177532 1.093303 -1.763280 15 16 0 -1.810816 0.000615 0.370606 16 8 0 -1.421919 0.002119 1.740368 17 8 0 -3.125575 -0.001849 -0.180799 18 1 0 -0.600032 2.466194 -0.758664 19 1 0 -0.602710 -2.465143 -0.755663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049784 0.7011057 0.6546220 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 337.7049452996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000604 0.000400 0.000462 Ang= 0.10 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) = 0.400224152173E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0001 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 -0.000352333 -0.000157734 -0.000036566 2 6 -0.000012288 -0.000011795 0.000007619 3 6 0.000011198 -0.000027070 -0.000022984 4 6 -0.000028190 -0.000011579 0.000003690 5 6 -0.000017143 0.000018147 0.000007015 6 6 -0.000030577 0.000035073 -0.000041705 7 6 0.000336043 0.000155075 0.000128845 8 6 -0.000027201 -0.000053079 0.000013981 9 1 -0.000005983 -0.000004660 0.000020302 10 1 0.000003841 0.000003055 -0.000019129 11 1 0.000001414 -0.000002214 -0.000013105 12 1 -0.000006040 0.000001565 0.000023489 13 1 0.000042397 0.000038806 0.000004254 14 1 0.000022785 -0.000014393 -0.000000724 15 16 0.000086563 -0.000010493 -0.000094542 16 8 -0.000014503 -0.000006462 0.000014018 17 8 -0.000004371 0.000027330 0.000025502 18 1 -0.000006531 0.000000418 0.000001251 19 1 0.000000919 0.000020009 -0.000021212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352333 RMS 0.000077223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408573 RMS 0.000044089 Search for a saddle point. Step number 27 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 12 13 15 16 17 18 19 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04591 0.00356 0.00635 0.00721 0.00908 Eigenvalues --- 0.01051 0.01231 0.01614 0.01874 0.02151 Eigenvalues --- 0.02411 0.02560 0.02656 0.02752 0.02940 Eigenvalues --- 0.03037 0.03611 0.04080 0.04398 0.04566 Eigenvalues --- 0.04846 0.05103 0.05277 0.06214 0.10390 Eigenvalues --- 0.10902 0.10990 0.11278 0.11428 0.11721 Eigenvalues --- 0.15005 0.15357 0.16251 0.25776 0.25827 Eigenvalues --- 0.26272 0.26328 0.27133 0.27302 0.27698 Eigenvalues --- 0.28122 0.32442 0.41228 0.43309 0.48817 Eigenvalues --- 0.50094 0.51344 0.53459 0.53988 0.54780 Eigenvalues --- 0.71965 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.60135 -0.56779 0.22076 -0.21245 0.17986 D22 A31 A22 A28 D51 1 -0.16608 0.14417 0.12675 0.10639 -0.08926 RFO step: Lambda0=2.754076012D-08 Lambda=-1.30869993D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119955 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 -0.00003 0.00000 0.00003 0.00003 2.75864 R2 2.75394 -0.00006 0.00000 -0.00008 -0.00008 2.75386 R3 2.59787 -0.00041 0.00000 -0.00132 -0.00132 2.59655 R4 2.75402 -0.00003 0.00000 -0.00017 -0.00017 2.75385 R5 2.59707 -0.00006 0.00000 -0.00014 -0.00014 2.59693 R6 2.56045 -0.00004 0.00000 0.00004 0.00004 2.56049 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 -0.00003 0.00000 -0.00008 -0.00008 2.73623 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00002 0.00000 0.00004 0.00004 2.56049 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05199 -0.00002 0.00000 0.00011 0.00011 2.05210 R14 4.47331 -0.00005 0.00000 0.00200 0.00200 4.47531 R15 2.04858 -0.00002 0.00000 -0.00016 -0.00016 2.04843 R16 2.05200 -0.00001 0.00000 0.00005 0.00005 2.05205 R17 4.47629 -0.00008 0.00000 -0.00166 -0.00166 4.47463 R18 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69078 0.00001 0.00000 0.00006 0.00006 2.69084 R20 2.69420 0.00000 0.00000 0.00003 0.00003 2.69422 A1 2.05919 -0.00001 0.00000 -0.00009 -0.00009 2.05910 A2 2.09112 0.00005 0.00000 0.00001 0.00001 2.09112 A3 2.11830 -0.00003 0.00000 0.00035 0.00035 2.11865 A4 2.05902 0.00001 0.00000 0.00008 0.00008 2.05911 A5 2.09141 -0.00002 0.00000 -0.00035 -0.00035 2.09106 A6 2.11825 0.00001 0.00000 0.00034 0.00034 2.11859 A7 2.11909 0.00000 0.00000 -0.00002 -0.00002 2.11906 A8 2.04448 0.00000 0.00000 0.00005 0.00005 2.04453 A9 2.11949 0.00000 0.00000 -0.00003 -0.00003 2.11946 A10 2.10476 -0.00001 0.00000 -0.00002 -0.00002 2.10474 A11 2.12276 0.00000 0.00000 -0.00005 -0.00005 2.12271 A12 2.05565 0.00001 0.00000 0.00008 0.00008 2.05573 A13 2.10475 0.00000 0.00000 0.00000 -0.00001 2.10475 A14 2.05565 0.00000 0.00000 0.00007 0.00007 2.05573 A15 2.12277 0.00000 0.00000 -0.00007 -0.00007 2.12270 A16 2.11903 0.00001 0.00000 0.00003 0.00003 2.11906 A17 2.04449 0.00000 0.00000 0.00006 0.00006 2.04455 A18 2.11953 -0.00001 0.00000 -0.00008 -0.00008 2.11945 A19 2.16741 -0.00002 0.00000 -0.00088 -0.00088 2.16654 A20 1.59507 0.00002 0.00000 -0.00072 -0.00072 1.59434 A21 2.11463 0.00000 0.00000 0.00111 0.00111 2.11574 A22 1.44670 -0.00001 0.00000 -0.00087 -0.00087 1.44583 A23 1.95081 0.00002 0.00000 -0.00005 -0.00005 1.95076 A24 1.97729 -0.00001 0.00000 0.00078 0.00078 1.97806 A25 2.16721 -0.00002 0.00000 -0.00046 -0.00046 2.16675 A26 1.59432 -0.00002 0.00000 0.00040 0.00040 1.59472 A27 2.11505 0.00002 0.00000 -0.00001 -0.00001 2.11504 A28 1.44575 0.00002 0.00000 0.00028 0.00028 1.44603 A29 1.95089 0.00000 0.00000 0.00034 0.00034 1.95123 A30 1.97809 0.00000 0.00000 -0.00043 -0.00043 1.97766 A31 1.27925 -0.00004 0.00000 -0.00046 -0.00046 1.27879 A32 1.98301 0.00000 0.00000 0.00037 0.00037 1.98337 A33 1.86785 0.00004 0.00000 0.00068 0.00068 1.86853 A34 1.98177 0.00004 0.00000 0.00008 0.00008 1.98185 A35 1.87030 -0.00002 0.00000 -0.00012 -0.00012 1.87019 A36 2.24455 -0.00003 0.00000 -0.00049 -0.00049 2.24406 D1 -0.00034 0.00000 0.00000 0.00058 0.00058 0.00025 D2 -2.96228 -0.00001 0.00000 0.00008 0.00008 -2.96220 D3 2.96116 0.00001 0.00000 0.00227 0.00227 2.96343 D4 -0.00079 0.00000 0.00000 0.00177 0.00177 0.00098 D5 -0.02436 0.00000 0.00000 -0.00118 -0.00118 -0.02555 D6 3.13464 0.00000 0.00000 -0.00150 -0.00150 3.13314 D7 -2.98291 -0.00003 0.00000 -0.00286 -0.00286 -2.98577 D8 0.17609 -0.00003 0.00000 -0.00318 -0.00318 0.17292 D9 0.64460 -0.00001 0.00000 -0.00269 -0.00269 0.64191 D10 -0.79261 -0.00002 0.00000 -0.00121 -0.00121 -0.79382 D11 -2.86049 -0.00002 0.00000 -0.00204 -0.00204 -2.86253 D12 -2.68333 0.00001 0.00000 -0.00100 -0.00100 -2.68433 D13 2.16264 0.00000 0.00000 0.00049 0.00049 2.16313 D14 0.09477 -0.00001 0.00000 -0.00034 -0.00034 0.09442 D15 0.02475 0.00000 0.00000 0.00048 0.00048 0.02523 D16 -3.13412 0.00001 0.00000 0.00071 0.00071 -3.13340 D17 2.98379 0.00001 0.00000 0.00091 0.00091 2.98470 D18 -0.17508 0.00001 0.00000 0.00115 0.00115 -0.17393 D19 -0.64268 0.00001 0.00000 -0.00078 -0.00078 -0.64345 D20 0.79289 0.00002 0.00000 -0.00014 -0.00013 0.79275 D21 2.86137 0.00000 0.00000 -0.00038 -0.00038 2.86098 D22 2.68481 0.00000 0.00000 -0.00127 -0.00127 2.68354 D23 -2.16281 0.00001 0.00000 -0.00062 -0.00062 -2.16344 D24 -0.09434 -0.00001 0.00000 -0.00087 -0.00087 -0.09521 D25 -0.02509 0.00000 0.00000 -0.00098 -0.00098 -0.02607 D26 3.12165 -0.00001 0.00000 -0.00127 -0.00127 3.12038 D27 3.13452 -0.00001 0.00000 -0.00123 -0.00123 3.13329 D28 -0.00192 -0.00001 0.00000 -0.00152 -0.00152 -0.00344 D29 -0.00026 0.00000 0.00000 0.00038 0.00038 0.00012 D30 -3.13697 0.00000 0.00000 0.00019 0.00019 -3.13678 D31 3.13637 0.00001 0.00000 0.00066 0.00066 3.13704 D32 -0.00034 0.00000 0.00000 0.00047 0.00047 0.00013 D33 0.02530 0.00000 0.00000 0.00072 0.00072 0.02602 D34 -3.13445 0.00000 0.00000 0.00105 0.00105 -3.13340 D35 -3.12137 0.00001 0.00000 0.00092 0.00092 -3.12044 D36 0.00207 0.00001 0.00000 0.00125 0.00125 0.00332 D37 0.87905 0.00002 0.00000 0.00089 0.00089 0.87993 D38 -1.02172 -0.00001 0.00000 0.00103 0.00103 -1.02070 D39 2.68222 -0.00001 0.00000 0.00049 0.00049 2.68271 D40 -1.29017 0.00005 0.00000 0.00163 0.00163 -1.28855 D41 3.09225 0.00002 0.00000 0.00176 0.00176 3.09401 D42 0.51301 0.00001 0.00000 0.00123 0.00123 0.51423 D43 3.06115 0.00003 0.00000 0.00201 0.00201 3.06316 D44 1.16038 0.00000 0.00000 0.00215 0.00215 1.16253 D45 -1.41886 0.00000 0.00000 0.00161 0.00161 -1.41724 D46 -0.87935 0.00003 0.00000 -0.00021 -0.00021 -0.87956 D47 1.02299 0.00001 0.00000 0.00002 0.00002 1.02300 D48 -2.67932 0.00000 0.00000 -0.00086 -0.00086 -2.68018 D49 1.28981 0.00001 0.00000 -0.00074 -0.00074 1.28907 D50 -3.09104 -0.00001 0.00000 -0.00052 -0.00052 -3.09155 D51 -0.51016 -0.00003 0.00000 -0.00139 -0.00139 -0.51155 D52 -3.06179 0.00002 0.00000 -0.00027 -0.00027 -3.06206 D53 -1.15946 0.00000 0.00000 -0.00005 -0.00005 -1.15950 D54 1.42142 -0.00001 0.00000 -0.00092 -0.00092 1.42051 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005568 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-6.406401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199566 0.344150 -0.462488 2 6 0 -2.181931 1.803115 -0.416098 3 6 0 -0.993197 2.455837 0.117295 4 6 0 0.079600 1.739702 0.532208 5 6 0 0.062020 0.292581 0.486415 6 6 0 -1.027466 -0.369651 0.027752 7 6 0 -3.368169 -0.315879 -0.756932 8 6 0 -3.334513 2.508533 -0.666035 9 1 0 -0.997747 3.545138 0.152902 10 1 0 0.977583 2.224906 0.913367 11 1 0 0.947623 -0.237400 0.835568 12 1 0 -1.058423 -1.458590 -0.005660 13 1 0 -4.103857 0.037695 -1.473160 14 1 0 -4.078111 2.219897 -1.402868 15 16 0 -4.588428 1.064957 0.730606 16 8 0 -4.114126 1.017858 2.072396 17 8 0 -5.935444 1.094178 0.264366 18 1 0 -3.423287 3.553744 -0.392682 19 1 0 -3.482737 -1.374152 -0.552124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459809 0.000000 3 C 2.500140 1.457273 0.000000 4 C 2.851594 2.453127 1.354952 0.000000 5 C 2.453130 2.851588 2.435037 1.447952 0.000000 6 C 1.457280 2.500141 2.827114 2.435045 1.354955 7 C 1.374034 2.452237 3.753289 4.215971 3.698963 8 C 2.452365 1.374238 2.469442 3.699062 4.216043 9 H 3.474105 2.181903 1.089893 2.136387 3.437072 10 H 3.940114 3.453682 2.137998 1.089531 2.180464 11 H 3.453686 3.940112 3.396502 2.180464 1.089533 12 H 2.181919 3.474111 3.916901 3.437073 2.136383 13 H 2.177544 2.815650 4.248902 4.941624 4.610795 14 H 2.816322 2.177824 3.447210 4.611037 4.942126 15 S 2.765808 2.766050 3.903381 4.720713 4.720472 16 O 3.247315 3.246938 3.953530 4.525547 4.525655 17 O 3.879128 3.880010 5.128503 6.055509 6.054868 18 H 3.435675 2.146210 2.714925 4.051714 4.853386 19 H 2.146421 3.435931 4.616790 4.854081 4.052389 6 7 8 9 10 6 C 0.000000 7 C 2.469314 0.000000 8 C 3.753365 2.826076 0.000000 9 H 3.916902 4.621056 2.684341 0.000000 10 H 3.396507 5.303871 4.600992 2.494644 0.000000 11 H 2.137998 4.600899 5.303928 4.307911 2.463717 12 H 1.089892 2.684236 4.621120 5.006608 4.307908 13 H 3.447151 1.085925 2.710790 4.959250 6.024984 14 H 4.249572 2.711348 1.085896 3.696665 5.561026 15 S 3.902890 2.368229 2.367873 4.402049 5.688529 16 O 3.953886 3.215650 3.213863 4.447855 5.359647 17 O 5.127087 3.101969 3.103367 5.513663 7.034891 18 H 4.616248 3.887120 1.084006 2.486159 4.779041 19 H 2.715443 1.083980 3.887183 5.556227 5.915685 11 12 13 14 15 11 H 0.000000 12 H 2.494632 0.000000 13 H 5.560877 3.696903 0.000000 14 H 6.025521 4.960037 2.183485 0.000000 15 S 5.688146 4.401285 2.479246 2.479117 0.000000 16 O 5.359731 4.448419 3.678559 3.677452 1.423932 17 O 7.033916 5.511340 2.736762 2.737992 1.425722 18 H 5.914916 5.555705 3.740750 1.796780 2.968735 19 H 4.779747 2.486574 1.796500 3.741046 2.969377 16 17 18 19 16 O 0.000000 17 O 2.567488 0.000000 18 H 3.603413 3.576605 0.000000 19 H 3.606726 3.574224 4.930833 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 0.655953 -0.730255 -0.644497 2 6 0 0.656309 0.729554 -0.645404 3 6 0 1.802201 1.413294 -0.059678 4 6 0 2.853350 0.723775 0.445838 5 6 0 2.852894 -0.724176 0.446951 6 6 0 1.801377 -1.413820 -0.057633 7 6 0 -0.485000 -1.413313 -0.990368 8 6 0 -0.484863 1.412762 -0.991065 9 1 0 1.784725 2.503046 -0.060508 10 1 0 3.720434 1.231709 0.866845 11 1 0 3.719604 -1.232007 0.868855 12 1 0 1.783276 -2.503561 -0.056874 13 1 0 -1.176995 -1.091902 -1.763072 14 1 0 -1.177150 1.091583 -1.763564 15 16 0 -1.811004 0.000423 0.370357 16 8 0 -1.422702 0.002477 1.740321 17 8 0 -3.125804 -0.001483 -0.180987 18 1 0 -0.601102 2.465156 -0.758633 19 1 0 -0.602013 -2.465677 -0.758309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055320 0.7010122 0.6545463 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 337.7094579962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 0.000040 -0.000055 Ang= 0.02 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) = 0.400194411645E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0001 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 0.000199368 0.000043052 -0.000006248 2 6 0.000033267 0.000014916 0.000041106 3 6 0.000044624 -0.000004430 0.000045955 4 6 -0.000030778 0.000043275 -0.000029222 5 6 -0.000037288 -0.000045055 -0.000031414 6 6 0.000066923 0.000002633 0.000050262 7 6 -0.000194240 -0.000108208 -0.000080555 8 6 -0.000031911 0.000050212 -0.000024306 9 1 0.000003532 -0.000000122 -0.000005768 10 1 -0.000003613 -0.000001112 0.000009213 11 1 -0.000003303 0.000001036 0.000007654 12 1 0.000001100 0.000000682 -0.000005280 13 1 -0.000023849 -0.000018926 -0.000002170 14 1 -0.000010333 0.000016476 0.000003864 15 16 -0.000027733 -0.000005924 0.000035429 16 8 0.000012114 -0.000010543 -0.000002718 17 8 0.000001996 0.000016676 -0.000007784 18 1 -0.000012096 0.000008714 -0.000021220 19 1 0.000012222 -0.000003354 0.000023203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199368 RMS 0.000047672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223148 RMS 0.000027394 Search for a saddle point. Step number 28 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 12 13 15 16 17 18 19 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04489 0.00340 0.00543 0.00744 0.00797 Eigenvalues --- 0.01010 0.01229 0.01592 0.01924 0.02146 Eigenvalues --- 0.02398 0.02587 0.02694 0.02752 0.02964 Eigenvalues --- 0.03055 0.03609 0.04034 0.04434 0.04539 Eigenvalues --- 0.04896 0.05117 0.05276 0.06202 0.10399 Eigenvalues --- 0.10903 0.11009 0.11346 0.11439 0.11733 Eigenvalues --- 0.15007 0.15365 0.16261 0.25779 0.25830 Eigenvalues --- 0.26274 0.26327 0.27154 0.27322 0.27699 Eigenvalues --- 0.28122 0.32413 0.41388 0.43719 0.49413 Eigenvalues --- 0.50095 0.51346 0.53514 0.54127 0.55244 Eigenvalues --- 0.72053 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.60022 -0.56442 0.22799 -0.21132 0.18282 D22 A31 A22 A28 D51 1 -0.16419 0.14433 0.12851 0.10638 -0.08543 RFO step: Lambda0=3.373053233D-09 Lambda=-4.37142262D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072565 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75864 0.00006 0.00000 0.00005 0.00005 2.75868 R2 2.75386 0.00003 0.00000 0.00004 0.00004 2.75390 R3 2.59655 0.00022 0.00000 0.00056 0.00056 2.59711 R4 2.75385 0.00002 0.00000 0.00002 0.00002 2.75387 R5 2.59693 0.00009 0.00000 0.00028 0.00028 2.59721 R6 2.56049 -0.00004 0.00000 -0.00005 -0.00005 2.56044 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73623 0.00003 0.00000 0.00006 0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56049 -0.00005 0.00000 -0.00007 -0.00007 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05210 0.00001 0.00000 -0.00007 -0.00007 2.05203 R14 4.47531 0.00003 0.00000 0.00010 0.00010 4.47541 R15 2.04843 0.00001 0.00000 0.00002 0.00002 2.04844 R16 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 R17 4.47463 0.00003 0.00000 -0.00023 -0.00023 4.47440 R18 2.04847 0.00000 0.00000 -0.00001 -0.00001 2.04846 R19 2.69084 0.00000 0.00000 -0.00001 -0.00001 2.69083 R20 2.69422 0.00000 0.00000 -0.00003 -0.00003 2.69420 A1 2.05910 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09112 -0.00002 0.00000 -0.00003 -0.00003 2.09109 A3 2.11865 0.00002 0.00000 -0.00010 -0.00010 2.11855 A4 2.05911 -0.00002 0.00000 0.00001 0.00001 2.05911 A5 2.09106 0.00002 0.00000 0.00004 0.00004 2.09110 A6 2.11859 0.00000 0.00000 -0.00004 -0.00004 2.11855 A7 2.11906 0.00000 0.00000 -0.00004 -0.00004 2.11903 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11946 0.00000 0.00000 0.00004 0.00004 2.11950 A10 2.10474 0.00002 0.00000 0.00003 0.00003 2.10477 A11 2.12271 -0.00001 0.00000 0.00003 0.00003 2.12274 A12 2.05573 -0.00001 0.00000 -0.00006 -0.00006 2.05567 A13 2.10475 0.00001 0.00000 0.00002 0.00002 2.10477 A14 2.05573 -0.00001 0.00000 -0.00006 -0.00006 2.05567 A15 2.12270 0.00000 0.00000 0.00004 0.00004 2.12274 A16 2.11906 -0.00001 0.00000 -0.00003 -0.00003 2.11903 A17 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04452 A18 2.11945 0.00000 0.00000 0.00006 0.00006 2.11951 A19 2.16654 0.00001 0.00000 0.00035 0.00035 2.16688 A20 1.59434 -0.00003 0.00000 -0.00013 -0.00013 1.59421 A21 2.11574 0.00000 0.00000 -0.00046 -0.00046 2.11527 A22 1.44583 0.00001 0.00000 0.00011 0.00011 1.44594 A23 1.95076 0.00000 0.00000 0.00020 0.00020 1.95096 A24 1.97806 0.00001 0.00000 -0.00007 -0.00007 1.97799 A25 2.16675 0.00002 0.00000 -0.00003 -0.00003 2.16672 A26 1.59472 -0.00002 0.00000 -0.00031 -0.00031 1.59441 A27 2.11504 0.00000 0.00000 0.00031 0.00031 2.11534 A28 1.44603 0.00000 0.00000 0.00047 0.00047 1.44650 A29 1.95123 -0.00001 0.00000 -0.00034 -0.00034 1.95089 A30 1.97766 0.00002 0.00000 0.00002 0.00002 1.97767 A31 1.27879 0.00005 0.00000 0.00015 0.00015 1.27894 A32 1.98337 -0.00001 0.00000 -0.00103 -0.00103 1.98234 A33 1.86853 -0.00001 0.00000 0.00107 0.00107 1.86961 A34 1.98185 -0.00002 0.00000 0.00017 0.00017 1.98202 A35 1.87019 -0.00001 0.00000 -0.00061 -0.00061 1.86957 A36 2.24406 0.00002 0.00000 0.00022 0.00022 2.24428 D1 0.00025 0.00000 0.00000 -0.00008 -0.00008 0.00017 D2 -2.96220 0.00000 0.00000 -0.00007 -0.00007 -2.96227 D3 2.96343 -0.00001 0.00000 -0.00089 -0.00089 2.96254 D4 0.00098 -0.00001 0.00000 -0.00089 -0.00089 0.00010 D5 -0.02555 0.00000 0.00000 -0.00005 -0.00005 -0.02559 D6 3.13314 0.00000 0.00000 -0.00003 -0.00003 3.13311 D7 -2.98577 0.00001 0.00000 0.00077 0.00077 -2.98499 D8 0.17292 0.00001 0.00000 0.00079 0.00079 0.17371 D9 0.64191 0.00001 0.00000 0.00053 0.00053 0.64244 D10 -0.79382 0.00002 0.00000 0.00051 0.00051 -0.79331 D11 -2.86253 0.00002 0.00000 0.00085 0.00085 -2.86168 D12 -2.68433 -0.00001 0.00000 -0.00030 -0.00030 -2.68462 D13 2.16313 0.00000 0.00000 -0.00032 -0.00032 2.16281 D14 0.09442 0.00001 0.00000 0.00002 0.00002 0.09444 D15 0.02523 0.00000 0.00000 0.00011 0.00011 0.02534 D16 -3.13340 0.00000 0.00000 0.00004 0.00004 -3.13336 D17 2.98470 0.00000 0.00000 0.00012 0.00012 2.98482 D18 -0.17393 0.00000 0.00000 0.00005 0.00005 -0.17388 D19 -0.64345 0.00000 0.00000 0.00030 0.00030 -0.64315 D20 0.79275 -0.00001 0.00000 0.00067 0.00067 0.79342 D21 2.86098 0.00000 0.00000 0.00058 0.00058 2.86157 D22 2.68354 0.00000 0.00000 0.00030 0.00030 2.68384 D23 -2.16344 0.00000 0.00000 0.00066 0.00066 -2.16277 D24 -0.09521 0.00000 0.00000 0.00058 0.00058 -0.09463 D25 -0.02607 0.00000 0.00000 -0.00003 -0.00003 -0.02610 D26 3.12038 0.00000 0.00000 0.00020 0.00020 3.12058 D27 3.13329 0.00000 0.00000 0.00005 0.00005 3.13334 D28 -0.00344 0.00001 0.00000 0.00028 0.00028 -0.00317 D29 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00003 D30 -3.13678 0.00001 0.00000 0.00016 0.00016 -3.13662 D31 3.13704 -0.00001 0.00000 -0.00032 -0.00032 3.13672 D32 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D33 0.02602 0.00000 0.00000 0.00013 0.00013 0.02615 D34 -3.13340 0.00000 0.00000 0.00012 0.00012 -3.13328 D35 -3.12044 0.00000 0.00000 -0.00013 -0.00013 -3.12058 D36 0.00332 0.00000 0.00000 -0.00015 -0.00015 0.00317 D37 0.87993 0.00000 0.00000 0.00000 0.00000 0.87994 D38 -1.02070 0.00000 0.00000 -0.00041 -0.00041 -1.02111 D39 2.68271 0.00000 0.00000 -0.00087 -0.00087 2.68184 D40 -1.28855 -0.00002 0.00000 -0.00036 -0.00036 -1.28891 D41 3.09401 -0.00001 0.00000 -0.00078 -0.00078 3.09323 D42 0.51423 -0.00001 0.00000 -0.00124 -0.00124 0.51300 D43 3.06316 -0.00001 0.00000 -0.00062 -0.00062 3.06254 D44 1.16253 -0.00001 0.00000 -0.00103 -0.00103 1.16150 D45 -1.41724 -0.00001 0.00000 -0.00149 -0.00149 -1.41874 D46 -0.87956 -0.00002 0.00000 -0.00032 -0.00032 -0.87989 D47 1.02300 -0.00001 0.00000 -0.00144 -0.00144 1.02156 D48 -2.68018 -0.00002 0.00000 -0.00166 -0.00166 -2.68184 D49 1.28907 0.00000 0.00000 -0.00034 -0.00034 1.28873 D50 -3.09155 0.00001 0.00000 -0.00145 -0.00145 -3.09301 D51 -0.51155 0.00000 0.00000 -0.00167 -0.00167 -0.51322 D52 -3.06206 -0.00001 0.00000 -0.00051 -0.00051 -3.06258 D53 -1.15950 -0.00001 0.00000 -0.00163 -0.00163 -1.16113 D54 1.42051 -0.00001 0.00000 -0.00185 -0.00185 1.41866 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003921 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-2.168870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199400 0.344088 -0.463038 2 6 0 -2.181957 1.803069 -0.416327 3 6 0 -0.993484 2.455834 0.117628 4 6 0 0.079265 1.739726 0.532625 5 6 0 0.061919 0.292586 0.486413 6 6 0 -1.027336 -0.369692 0.027374 7 6 0 -3.368337 -0.316153 -0.757073 8 6 0 -3.334635 2.508519 -0.666534 9 1 0 -0.998204 3.545125 0.153500 10 1 0 0.977013 2.224900 0.914383 11 1 0 0.947475 -0.237309 0.835823 12 1 0 -1.058198 -1.458626 -0.006270 13 1 0 -4.104418 0.036947 -1.473075 14 1 0 -4.078069 2.219811 -1.403514 15 16 0 -4.587943 1.065146 0.730657 16 8 0 -4.112433 1.016933 2.071975 17 8 0 -5.935244 1.096253 0.265411 18 1 0 -3.423710 3.553802 -0.393585 19 1 0 -3.482481 -1.374341 -0.551547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500176 1.457285 0.000000 4 C 2.851573 2.453090 1.354926 0.000000 5 C 2.453095 2.851575 2.435060 1.447982 0.000000 6 C 1.457299 2.500182 2.827169 2.435054 1.354919 7 C 1.374332 2.452490 3.753524 4.216150 3.699119 8 C 2.452536 1.374383 2.469549 3.699154 4.216186 9 H 3.474138 2.181911 1.089892 2.136385 3.437107 10 H 3.940095 3.453668 2.137992 1.089534 2.180457 11 H 3.453677 3.940097 3.396490 2.180455 1.089534 12 H 2.181915 3.474138 3.916954 3.437105 2.136386 13 H 2.177981 2.816338 4.249619 4.942216 4.611216 14 H 2.816421 2.177947 3.447353 4.611133 4.942218 15 S 2.765858 2.765659 3.902557 4.719863 4.719929 16 O 3.246338 3.245981 3.951930 4.523534 4.523705 17 O 3.879810 3.879628 5.127503 6.054732 6.054807 18 H 3.435990 2.146517 2.715303 4.052107 4.853817 19 H 2.146421 3.435924 4.616615 4.853749 4.052009 6 7 8 9 10 6 C 0.000000 7 C 2.469516 0.000000 8 C 3.753563 2.826324 0.000000 9 H 3.916956 4.621271 2.684384 0.000000 10 H 3.396484 5.304035 4.601092 2.494678 0.000000 11 H 2.137988 4.601061 5.304066 4.307904 2.463639 12 H 1.089891 2.684342 4.621293 5.006661 4.307905 13 H 3.447483 1.085889 2.711410 4.960003 6.025615 14 H 4.249698 2.711590 1.085904 3.696799 5.561162 15 S 3.902729 2.368283 2.367752 4.401094 5.687488 16 O 3.952334 3.214702 3.213912 4.446428 5.357394 17 O 5.127691 3.103123 3.102610 5.512156 7.033798 18 H 4.616667 3.887382 1.083998 2.486455 4.779448 19 H 2.715180 1.083988 3.887375 5.556066 5.915283 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561281 3.696987 0.000000 14 H 6.025625 4.960122 2.184131 0.000000 15 S 5.687557 4.401316 2.479400 2.479498 0.000000 16 O 5.357599 4.447004 3.678018 3.677924 1.423927 17 O 7.033888 5.512422 2.737953 2.738028 1.425707 18 H 5.915338 5.556086 3.741247 1.796573 2.968630 19 H 4.779345 2.486278 1.796595 3.741457 2.969375 16 17 18 19 16 O 0.000000 17 O 2.567607 0.000000 18 H 3.604030 3.575140 0.000000 19 H 3.605259 3.575934 4.931024 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 0.656102 -0.730188 -0.645182 2 6 0 0.655910 0.729645 -0.645561 3 6 0 1.801376 1.413618 -0.059246 4 6 0 2.852654 0.724294 0.446197 5 6 0 2.852792 -0.723687 0.446690 6 6 0 1.801663 -1.413551 -0.058306 7 6 0 -0.485069 -1.413659 -0.990706 8 6 0 -0.485514 1.412665 -0.991343 9 1 0 1.783464 2.503363 -0.059658 10 1 0 3.719369 1.232350 0.867822 11 1 0 3.719574 -1.231288 0.868726 12 1 0 1.783922 -2.503298 -0.057936 13 1 0 -1.177576 -1.092762 -1.763113 14 1 0 -1.177591 1.091369 -1.763990 15 16 0 -1.810697 0.000046 0.370512 16 8 0 -1.421084 0.000869 1.740099 17 8 0 -3.125890 -0.000166 -0.179858 18 1 0 -0.602258 2.465053 -0.759172 19 1 0 -0.601452 -2.465971 -0.758060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052874 0.7011712 0.6546880 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 337.7149149082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 -0.000076 -0.000070 Ang= -0.02 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) = 0.400176897421E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0001 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 -0.000058760 -0.000021950 -0.000006967 2 6 -0.000063608 0.000048554 -0.000013731 3 6 0.000003884 -0.000002198 0.000005976 4 6 -0.000005616 0.000003618 -0.000007424 5 6 -0.000005072 -0.000001292 -0.000000373 6 6 0.000003418 0.000001304 -0.000005421 7 6 0.000037094 0.000034517 0.000022114 8 6 0.000059594 -0.000048743 0.000005389 9 1 0.000001919 -0.000000939 -0.000002036 10 1 -0.000001852 0.000000861 0.000001690 11 1 -0.000001744 -0.000000963 0.000001317 12 1 0.000003683 0.000000513 -0.000003904 13 1 0.000007290 -0.000006777 -0.000003548 14 1 -0.000001895 0.000000050 0.000008899 15 16 0.000011018 0.000004107 -0.000018517 16 8 -0.000006709 -0.000003179 0.000010371 17 8 0.000001005 -0.000001519 0.000001117 18 1 0.000013005 -0.000005250 0.000003230 19 1 0.000003346 -0.000000714 0.000001820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063608 RMS 0.000019162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085081 RMS 0.000010529 Search for a saddle point. Step number 29 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 12 13 15 16 17 18 19 21 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04478 0.00310 0.00632 0.00689 0.00802 Eigenvalues --- 0.00955 0.01227 0.01578 0.01933 0.02136 Eigenvalues --- 0.02378 0.02582 0.02702 0.02749 0.02957 Eigenvalues --- 0.03019 0.03601 0.04051 0.04388 0.04541 Eigenvalues --- 0.04904 0.05157 0.05274 0.06199 0.10390 Eigenvalues --- 0.10903 0.11033 0.11377 0.11441 0.11747 Eigenvalues --- 0.15006 0.15368 0.16260 0.25781 0.25833 Eigenvalues --- 0.26276 0.26326 0.27172 0.27332 0.27701 Eigenvalues --- 0.28122 0.32400 0.41657 0.43967 0.49642 Eigenvalues --- 0.50095 0.51348 0.53582 0.54173 0.55602 Eigenvalues --- 0.72212 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.59955 -0.56286 0.23012 -0.21298 0.18577 D22 A31 A22 A28 D51 1 -0.16462 0.14192 0.12728 0.10637 -0.08523 RFO step: Lambda0=3.508627208D-10 Lambda=-6.81614087D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026723 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00000 0.00000 0.00002 0.00002 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59711 -0.00006 0.00000 -0.00012 -0.00012 2.59699 R4 2.75387 0.00000 0.00000 0.00003 0.00003 2.75389 R5 2.59721 -0.00009 0.00000 -0.00024 -0.00024 2.59697 R6 2.56044 -0.00001 0.00000 -0.00002 -0.00002 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 0.00000 0.00000 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47541 -0.00001 0.00000 -0.00053 -0.00053 4.47487 R15 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R16 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 R17 4.47440 -0.00001 0.00000 0.00047 0.00047 4.47487 R18 2.04846 -0.00001 0.00000 0.00000 0.00000 2.04846 R19 2.69083 0.00001 0.00000 0.00001 0.00001 2.69084 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69420 A1 2.05910 0.00000 0.00000 -0.00002 -0.00002 2.05909 A2 2.09109 0.00001 0.00000 0.00007 0.00007 2.09116 A3 2.11855 0.00000 0.00000 -0.00003 -0.00003 2.11851 A4 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A5 2.09110 0.00000 0.00000 0.00001 0.00001 2.09111 A6 2.11855 0.00000 0.00000 -0.00001 -0.00001 2.11854 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11951 0.00000 0.00000 -0.00003 -0.00003 2.11948 A19 2.16688 0.00000 0.00000 0.00002 0.00002 2.16691 A20 1.59421 0.00000 0.00000 0.00021 0.00021 1.59442 A21 2.11527 0.00000 0.00000 -0.00007 -0.00007 2.11520 A22 1.44594 0.00001 0.00000 0.00018 0.00018 1.44612 A23 1.95096 0.00000 0.00000 -0.00006 -0.00006 1.95090 A24 1.97799 0.00000 0.00000 -0.00008 -0.00008 1.97791 A25 2.16672 0.00000 0.00000 0.00007 0.00007 2.16679 A26 1.59441 0.00001 0.00000 0.00000 0.00000 1.59441 A27 2.11534 -0.00001 0.00000 -0.00006 -0.00006 2.11528 A28 1.44650 -0.00001 0.00000 -0.00038 -0.00038 1.44611 A29 1.95089 0.00000 0.00000 0.00007 0.00007 1.95096 A30 1.97767 0.00000 0.00000 0.00017 0.00017 1.97784 A31 1.27894 -0.00001 0.00000 0.00002 0.00002 1.27896 A32 1.98234 0.00000 0.00000 -0.00008 -0.00008 1.98226 A33 1.86961 0.00000 0.00000 -0.00003 -0.00003 1.86958 A34 1.98202 0.00000 0.00000 0.00042 0.00042 1.98245 A35 1.86957 0.00001 0.00000 -0.00024 -0.00024 1.86933 A36 2.24428 -0.00001 0.00000 -0.00006 -0.00006 2.24422 D1 0.00017 0.00000 0.00000 -0.00028 -0.00028 -0.00011 D2 -2.96227 0.00000 0.00000 -0.00030 -0.00030 -2.96257 D3 2.96254 0.00000 0.00000 -0.00020 -0.00020 2.96234 D4 0.00010 0.00000 0.00000 -0.00021 -0.00021 -0.00012 D5 -0.02559 0.00000 0.00000 0.00037 0.00037 -0.02523 D6 3.13311 0.00000 0.00000 0.00041 0.00041 3.13351 D7 -2.98499 0.00000 0.00000 0.00027 0.00027 -2.98472 D8 0.17371 0.00000 0.00000 0.00031 0.00031 0.17402 D9 0.64244 0.00000 0.00000 0.00049 0.00049 0.64294 D10 -0.79331 0.00000 0.00000 0.00014 0.00014 -0.79317 D11 -2.86168 0.00000 0.00000 0.00011 0.00011 -2.86156 D12 -2.68462 0.00001 0.00000 0.00058 0.00058 -2.68404 D13 2.16281 0.00000 0.00000 0.00023 0.00023 2.16303 D14 0.09444 0.00000 0.00000 0.00020 0.00020 0.09464 D15 0.02534 0.00000 0.00000 0.00005 0.00005 0.02539 D16 -3.13336 0.00000 0.00000 -0.00001 -0.00001 -3.13337 D17 2.98482 0.00000 0.00000 0.00007 0.00007 2.98488 D18 -0.17388 0.00000 0.00000 0.00001 0.00001 -0.17388 D19 -0.64315 0.00000 0.00000 0.00037 0.00037 -0.64278 D20 0.79342 0.00000 0.00000 -0.00010 -0.00010 0.79332 D21 2.86157 0.00000 0.00000 0.00008 0.00008 2.86164 D22 2.68384 0.00000 0.00000 0.00035 0.00035 2.68419 D23 -2.16277 0.00000 0.00000 -0.00012 -0.00012 -2.16289 D24 -0.09463 0.00000 0.00000 0.00006 0.00006 -0.09457 D25 -0.02610 0.00000 0.00000 0.00012 0.00012 -0.02598 D26 3.12058 0.00000 0.00000 0.00015 0.00015 3.12073 D27 3.13334 0.00000 0.00000 0.00018 0.00018 3.13352 D28 -0.00317 0.00000 0.00000 0.00021 0.00021 -0.00296 D29 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D30 -3.13662 0.00000 0.00000 -0.00007 -0.00007 -3.13669 D31 3.13672 0.00000 0.00000 -0.00007 -0.00007 3.13665 D32 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D33 0.02615 0.00000 0.00000 -0.00021 -0.00021 0.02595 D34 -3.13328 0.00000 0.00000 -0.00025 -0.00025 -3.13353 D35 -3.12058 0.00000 0.00000 -0.00018 -0.00018 -3.12076 D36 0.00317 0.00000 0.00000 -0.00022 -0.00022 0.00295 D37 0.87994 -0.00001 0.00000 -0.00022 -0.00022 0.87972 D38 -1.02111 -0.00001 0.00000 -0.00070 -0.00070 -1.02181 D39 2.68184 -0.00001 0.00000 -0.00047 -0.00047 2.68137 D40 -1.28891 0.00000 0.00000 -0.00021 -0.00021 -1.28911 D41 3.09323 0.00000 0.00000 -0.00069 -0.00069 3.09254 D42 0.51300 0.00000 0.00000 -0.00045 -0.00045 0.51254 D43 3.06254 0.00000 0.00000 -0.00021 -0.00021 3.06233 D44 1.16150 0.00000 0.00000 -0.00070 -0.00070 1.16080 D45 -1.41874 0.00000 0.00000 -0.00046 -0.00046 -1.41920 D46 -0.87989 0.00000 0.00000 0.00011 0.00011 -0.87978 D47 1.02156 0.00000 0.00000 -0.00004 -0.00004 1.02152 D48 -2.68184 0.00000 0.00000 0.00008 0.00008 -2.68176 D49 1.28873 0.00000 0.00000 0.00020 0.00020 1.28893 D50 -3.09301 0.00000 0.00000 0.00006 0.00006 -3.09295 D51 -0.51322 0.00000 0.00000 0.00017 0.00017 -0.51305 D52 -3.06258 0.00001 0.00000 0.00012 0.00012 -3.06245 D53 -1.16113 0.00000 0.00000 -0.00003 -0.00003 -1.16116 D54 1.41866 0.00001 0.00000 0.00009 0.00009 1.41875 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.390491D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3744 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3683 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8107 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3838 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8109 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3839 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4113 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.143 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7812 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4112 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4389 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1533 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3417 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1963 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8465 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7817 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3305 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1438 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3531 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.2002 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8783 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7777 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3124 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2778 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5797 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1207 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5616 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1186 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5876 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0098 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7257 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.741 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4664 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5138 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0276 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9526 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8093 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4533 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.962 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8176 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9198 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4111 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4519 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5284 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0175 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9628 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8498 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4598 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9558 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7726 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9178 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4219 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4954 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.796 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5269 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1816 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7152 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7209 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0042 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4985 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5238 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7958 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1819 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4167 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5052 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6581 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8489 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.2292 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3926 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4708 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.5489 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.2877 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4139 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.531 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.658 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8387 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2164 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.4054 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4727 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5278 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 81.2832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199400 0.344088 -0.463038 2 6 0 -2.181957 1.803069 -0.416327 3 6 0 -0.993484 2.455834 0.117628 4 6 0 0.079265 1.739726 0.532625 5 6 0 0.061919 0.292586 0.486413 6 6 0 -1.027336 -0.369692 0.027374 7 6 0 -3.368337 -0.316153 -0.757073 8 6 0 -3.334635 2.508519 -0.666534 9 1 0 -0.998204 3.545125 0.153500 10 1 0 0.977013 2.224900 0.914383 11 1 0 0.947475 -0.237309 0.835823 12 1 0 -1.058198 -1.458626 -0.006270 13 1 0 -4.104418 0.036947 -1.473075 14 1 0 -4.078069 2.219811 -1.403514 15 16 0 -4.587943 1.065146 0.730657 16 8 0 -4.112433 1.016933 2.071975 17 8 0 -5.935244 1.096253 0.265411 18 1 0 -3.423710 3.553802 -0.393585 19 1 0 -3.482481 -1.374341 -0.551547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500176 1.457285 0.000000 4 C 2.851573 2.453090 1.354926 0.000000 5 C 2.453095 2.851575 2.435060 1.447982 0.000000 6 C 1.457299 2.500182 2.827169 2.435054 1.354919 7 C 1.374332 2.452490 3.753524 4.216150 3.699119 8 C 2.452536 1.374383 2.469549 3.699154 4.216186 9 H 3.474138 2.181911 1.089892 2.136385 3.437107 10 H 3.940095 3.453668 2.137992 1.089534 2.180457 11 H 3.453677 3.940097 3.396490 2.180455 1.089534 12 H 2.181915 3.474138 3.916954 3.437105 2.136386 13 H 2.177981 2.816338 4.249619 4.942216 4.611216 14 H 2.816421 2.177947 3.447353 4.611133 4.942218 15 S 2.765858 2.765659 3.902557 4.719863 4.719929 16 O 3.246338 3.245981 3.951930 4.523534 4.523705 17 O 3.879810 3.879628 5.127503 6.054732 6.054807 18 H 3.435990 2.146517 2.715303 4.052107 4.853817 19 H 2.146421 3.435924 4.616615 4.853749 4.052009 6 7 8 9 10 6 C 0.000000 7 C 2.469516 0.000000 8 C 3.753563 2.826324 0.000000 9 H 3.916956 4.621271 2.684384 0.000000 10 H 3.396484 5.304035 4.601092 2.494678 0.000000 11 H 2.137988 4.601061 5.304066 4.307904 2.463639 12 H 1.089891 2.684342 4.621293 5.006661 4.307905 13 H 3.447483 1.085889 2.711410 4.960003 6.025615 14 H 4.249698 2.711590 1.085904 3.696799 5.561162 15 S 3.902729 2.368283 2.367752 4.401094 5.687488 16 O 3.952334 3.214702 3.213912 4.446428 5.357394 17 O 5.127691 3.103123 3.102610 5.512156 7.033798 18 H 4.616667 3.887382 1.083998 2.486455 4.779448 19 H 2.715180 1.083988 3.887375 5.556066 5.915283 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561281 3.696987 0.000000 14 H 6.025625 4.960122 2.184131 0.000000 15 S 5.687557 4.401316 2.479400 2.479498 0.000000 16 O 5.357599 4.447004 3.678018 3.677924 1.423927 17 O 7.033888 5.512422 2.737953 2.738028 1.425707 18 H 5.915338 5.556086 3.741247 1.796573 2.968630 19 H 4.779345 2.486278 1.796595 3.741457 2.969375 16 17 18 19 16 O 0.000000 17 O 2.567607 0.000000 18 H 3.604030 3.575140 0.000000 19 H 3.605259 3.575934 4.931024 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 0.656102 -0.730188 -0.645182 2 6 0 0.655910 0.729645 -0.645561 3 6 0 1.801376 1.413618 -0.059246 4 6 0 2.852654 0.724294 0.446197 5 6 0 2.852792 -0.723687 0.446690 6 6 0 1.801663 -1.413551 -0.058306 7 6 0 -0.485069 -1.413659 -0.990706 8 6 0 -0.485514 1.412665 -0.991343 9 1 0 1.783464 2.503363 -0.059658 10 1 0 3.719369 1.232350 0.867822 11 1 0 3.719574 -1.231288 0.868726 12 1 0 1.783922 -2.503298 -0.057936 13 1 0 -1.177576 -1.092762 -1.763113 14 1 0 -1.177591 1.091369 -1.763990 15 16 0 -1.810697 0.000046 0.370512 16 8 0 -1.421084 0.000869 1.740099 17 8 0 -3.125890 -0.000166 -0.179858 18 1 0 -0.602258 2.465053 -0.759172 19 1 0 -0.601452 -2.465971 -0.758060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052874 0.7011712 0.6546880 ********************************************************************** 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 -- -1.17909 -1.10951 -1.09179 -1.03166 -0.99730 Alpha occ. eigenvalues -- -0.91012 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46678 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39889 -0.32946 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13078 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17579 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20425 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172180 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125529 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172145 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412565 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412695 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844516 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824324 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824311 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659573 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643916 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834111 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834127 Mulliken charges: 1 1 C 0.051162 2 C 0.051242 3 C -0.172180 4 C -0.125492 5 C -0.125529 6 C -0.172145 7 C -0.412565 8 C -0.412695 9 H 0.155489 10 H 0.150224 11 H 0.150227 12 H 0.155484 13 H 0.175676 14 H 0.175689 15 S 1.340427 16 O -0.643916 17 O -0.672860 18 H 0.165889 19 H 0.165873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051162 2 C 0.051242 3 C -0.016691 4 C 0.024732 5 C 0.024698 6 C -0.016661 7 C -0.071016 8 C -0.071117 15 S 1.340427 16 O -0.643916 17 O -0.672860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2203 Y= -0.0016 Z= -1.9535 Tot= 3.7665 N-N= 3.377149149082D+02 E-N=-6.035290259485D+02 KE=-3.434127019462D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|CYY113|30-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.1994000518,0.3440875883,-0. 4630383123|C,-2.1819574516,1.8030687011,-0.4163265476|C,-0.9934841575, 2.455833788,0.1176282766|C,0.0792652159,1.7397263778,0.5326253482|C,0. 0619194479,0.2925861255,0.4864132703|C,-1.0273358062,-0.3696916865,0.0 273743576|C,-3.3683372273,-0.3161530605,-0.7570725586|C,-3.3346347853, 2.5085191526,-0.6665342748|H,-0.9982040441,3.5451252174,0.1535004396|H ,0.9770132535,2.2248999568,0.9143829203|H,0.9474749112,-0.2373089193,0 .8358227554|H,-1.058198178,-1.4586257749,-0.0062698183|H,-4.1044180258 ,0.0369469489,-1.4730750682|H,-4.078068767,2.2198106686,-1.4035144407| S,-4.5879431208,1.0651464124,0.7306568196|O,-4.1124331399,1.0169329189 ,2.0719750504|O,-5.9352440254,1.0962530518,0.2654113763|H,-3.423709839 3,3.5538020074,-0.3935849586|H,-3.4824805584,-1.3743406242,-0.55154663 54||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=7.921e-009|RM SF=1.916e-005|Dipole=1.2156872,0.0119773,-0.8472838|PG=C01 [X(C8H8O2S1 )]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 16:39:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1994000518,0.3440875883,-0.4630383123 C,0,-2.1819574516,1.8030687011,-0.4163265476 C,0,-0.9934841575,2.455833788,0.1176282766 C,0,0.0792652159,1.7397263778,0.5326253482 C,0,0.0619194479,0.2925861255,0.4864132703 C,0,-1.0273358062,-0.3696916865,0.0273743576 C,0,-3.3683372273,-0.3161530605,-0.7570725586 C,0,-3.3346347853,2.5085191526,-0.6665342748 H,0,-0.9982040441,3.5451252174,0.1535004396 H,0,0.9770132535,2.2248999568,0.9143829203 H,0,0.9474749112,-0.2373089193,0.8358227554 H,0,-1.058198178,-1.4586257749,-0.0062698183 H,0,-4.1044180258,0.0369469489,-1.4730750682 H,0,-4.078068767,2.2198106686,-1.4035144407 S,0,-4.5879431208,1.0651464124,0.7306568196 O,0,-4.1124331399,1.0169329189,2.0719750504 O,0,-5.9352440254,1.0962530518,0.2654113763 H,0,-3.4237098393,3.5538020074,-0.3935849586 H,0,-3.4824805584,-1.3743406242,-0.5515466354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3744 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3683 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.978 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8107 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3838 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8109 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3839 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4113 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.143 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4382 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6238 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7812 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.624 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4112 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1424 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4389 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1533 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3417 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1963 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8465 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7817 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3305 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1438 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3531 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.2002 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8783 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7777 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.3124 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2778 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.5797 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.1207 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5616 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1186 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5876 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0098 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7257 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.741 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4664 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5138 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0276 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9526 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8093 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4533 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.962 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.8176 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9198 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4111 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4519 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5284 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0175 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9628 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8498 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4598 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9558 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7726 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9178 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4219 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4954 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.796 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5269 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1816 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0014 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7152 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7209 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0042 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4985 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5238 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7958 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1819 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4167 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5052 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.6581 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8489 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 177.2292 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 29.3926 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.4708 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 66.5489 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -81.2877 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4139 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.531 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.658 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8387 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.2164 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.4054 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.4727 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -66.5278 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 81.2832 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 -2.199400 0.344088 -0.463038 2 6 0 -2.181957 1.803069 -0.416327 3 6 0 -0.993484 2.455834 0.117628 4 6 0 0.079265 1.739726 0.532625 5 6 0 0.061919 0.292586 0.486413 6 6 0 -1.027336 -0.369692 0.027374 7 6 0 -3.368337 -0.316153 -0.757073 8 6 0 -3.334635 2.508519 -0.666534 9 1 0 -0.998204 3.545125 0.153500 10 1 0 0.977013 2.224900 0.914383 11 1 0 0.947475 -0.237309 0.835823 12 1 0 -1.058198 -1.458626 -0.006270 13 1 0 -4.104418 0.036947 -1.473075 14 1 0 -4.078069 2.219811 -1.403514 15 16 0 -4.587943 1.065146 0.730657 16 8 0 -4.112433 1.016933 2.071975 17 8 0 -5.935244 1.096253 0.265411 18 1 0 -3.423710 3.553802 -0.393585 19 1 0 -3.482481 -1.374341 -0.551547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500176 1.457285 0.000000 4 C 2.851573 2.453090 1.354926 0.000000 5 C 2.453095 2.851575 2.435060 1.447982 0.000000 6 C 1.457299 2.500182 2.827169 2.435054 1.354919 7 C 1.374332 2.452490 3.753524 4.216150 3.699119 8 C 2.452536 1.374383 2.469549 3.699154 4.216186 9 H 3.474138 2.181911 1.089892 2.136385 3.437107 10 H 3.940095 3.453668 2.137992 1.089534 2.180457 11 H 3.453677 3.940097 3.396490 2.180455 1.089534 12 H 2.181915 3.474138 3.916954 3.437105 2.136386 13 H 2.177981 2.816338 4.249619 4.942216 4.611216 14 H 2.816421 2.177947 3.447353 4.611133 4.942218 15 S 2.765858 2.765659 3.902557 4.719863 4.719929 16 O 3.246338 3.245981 3.951930 4.523534 4.523705 17 O 3.879810 3.879628 5.127503 6.054732 6.054807 18 H 3.435990 2.146517 2.715303 4.052107 4.853817 19 H 2.146421 3.435924 4.616615 4.853749 4.052009 6 7 8 9 10 6 C 0.000000 7 C 2.469516 0.000000 8 C 3.753563 2.826324 0.000000 9 H 3.916956 4.621271 2.684384 0.000000 10 H 3.396484 5.304035 4.601092 2.494678 0.000000 11 H 2.137988 4.601061 5.304066 4.307904 2.463639 12 H 1.089891 2.684342 4.621293 5.006661 4.307905 13 H 3.447483 1.085889 2.711410 4.960003 6.025615 14 H 4.249698 2.711590 1.085904 3.696799 5.561162 15 S 3.902729 2.368283 2.367752 4.401094 5.687488 16 O 3.952334 3.214702 3.213912 4.446428 5.357394 17 O 5.127691 3.103123 3.102610 5.512156 7.033798 18 H 4.616667 3.887382 1.083998 2.486455 4.779448 19 H 2.715180 1.083988 3.887375 5.556066 5.915283 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561281 3.696987 0.000000 14 H 6.025625 4.960122 2.184131 0.000000 15 S 5.687557 4.401316 2.479400 2.479498 0.000000 16 O 5.357599 4.447004 3.678018 3.677924 1.423927 17 O 7.033888 5.512422 2.737953 2.738028 1.425707 18 H 5.915338 5.556086 3.741247 1.796573 2.968630 19 H 4.779345 2.486278 1.796595 3.741457 2.969375 16 17 18 19 16 O 0.000000 17 O 2.567607 0.000000 18 H 3.604030 3.575140 0.000000 19 H 3.605259 3.575934 4.931024 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 0.656102 -0.730188 -0.645182 2 6 0 0.655910 0.729645 -0.645561 3 6 0 1.801376 1.413618 -0.059246 4 6 0 2.852654 0.724294 0.446197 5 6 0 2.852792 -0.723687 0.446690 6 6 0 1.801663 -1.413551 -0.058306 7 6 0 -0.485069 -1.413659 -0.990706 8 6 0 -0.485514 1.412665 -0.991343 9 1 0 1.783464 2.503363 -0.059658 10 1 0 3.719369 1.232350 0.867822 11 1 0 3.719574 -1.231288 0.868726 12 1 0 1.783922 -2.503298 -0.057936 13 1 0 -1.177576 -1.092762 -1.763113 14 1 0 -1.177591 1.091369 -1.763990 15 16 0 -1.810697 0.000046 0.370512 16 8 0 -1.421084 0.000869 1.740099 17 8 0 -3.125890 -0.000166 -0.179858 18 1 0 -0.602258 2.465053 -0.759172 19 1 0 -0.601452 -2.465971 -0.758060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052874 0.7011712 0.6546880 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 337.7149149082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\indene_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400176897330E-02 A.U. after 2 cycles NFock= 1 Conv=0.27D-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 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=3.33D-01 Max=5.31D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.64D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.53D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.51D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.17D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.33D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17909 -1.10951 -1.09179 -1.03166 -0.99730 Alpha occ. eigenvalues -- -0.91012 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46678 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39889 -0.32946 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13078 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17579 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20425 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125529 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172145 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412565 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412695 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844516 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824324 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824311 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659573 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643916 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834111 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834127 Mulliken charges: 1 1 C 0.051162 2 C 0.051242 3 C -0.172181 4 C -0.125492 5 C -0.125529 6 C -0.172145 7 C -0.412565 8 C -0.412695 9 H 0.155489 10 H 0.150224 11 H 0.150227 12 H 0.155484 13 H 0.175676 14 H 0.175689 15 S 1.340427 16 O -0.643916 17 O -0.672860 18 H 0.165889 19 H 0.165873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051162 2 C 0.051242 3 C -0.016691 4 C 0.024732 5 C 0.024698 6 C -0.016661 7 C -0.071016 8 C -0.071117 15 S 1.340427 16 O -0.643916 17 O -0.672860 APT charges: 1 1 C -0.082086 2 C -0.081998 3 C -0.166486 4 C -0.161530 5 C -0.161613 6 C -0.166405 7 C -0.264426 8 C -0.264724 9 H 0.179002 10 H 0.190464 11 H 0.190461 12 H 0.179004 13 H 0.123189 14 H 0.123237 15 S 1.671461 16 O -0.792263 17 O -0.955909 18 H 0.220294 19 H 0.220264 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082086 2 C -0.081998 3 C 0.012515 4 C 0.028934 5 C 0.028848 6 C 0.012600 7 C 0.079027 8 C 0.078807 15 S 1.671461 16 O -0.792263 17 O -0.955909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2203 Y= -0.0016 Z= -1.9535 Tot= 3.7665 N-N= 3.377149149082D+02 E-N=-6.035290259952D+02 KE=-3.434127019095D+01 Exact polarizability: 160.796 -0.008 107.378 19.755 0.006 61.760 Approx polarizability: 131.088 0.012 83.341 27.282 0.005 56.600 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 --- -486.7592 -0.8216 -0.3482 -0.0181 0.8932 1.7825 Low frequencies --- 3.3297 73.6545 77.7654 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1813412 77.6723868 29.4653162 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 -- -486.7592 73.6545 77.7654 Red. masses -- 5.9730 7.6310 6.2067 Frc consts -- 0.8338 0.0244 0.0221 IR Inten -- 10.2318 3.4663 1.5947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.06 -0.04 -0.12 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.13 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.04 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9645 149.9546 165.4393 Red. masses -- 6.5292 10.1563 4.0959 Frc consts -- 0.0369 0.1346 0.0661 IR Inten -- 4.4947 4.9910 16.4941 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6762 241.4329 287.7223 Red. masses -- 5.2900 13.2180 3.8471 Frc consts -- 0.1616 0.4540 0.1876 IR Inten -- 5.2615 83.8331 24.9517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.38 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2641 410.2595 442.5238 Red. masses -- 3.6307 2.5423 2.6364 Frc consts -- 0.2870 0.2521 0.3042 IR Inten -- 43.4436 0.5059 0.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.07 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.09 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.12 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.12 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.3255 486.3530 558.3653 Red. masses -- 2.9832 4.8311 6.7787 Frc consts -- 0.3549 0.6733 1.2452 IR Inten -- 47.1106 0.3615 1.1510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2801 729.4178 741.2873 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9267 0.3552 0.3479 IR Inten -- 0.0286 3.3392 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.27 0.15 0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.31 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 0.18 0.10 -0.38 -0.23 -0.13 0.45 19 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0147 820.6272 859.5264 Red. masses -- 1.2593 5.6171 2.7375 Frc consts -- 0.4904 2.2287 1.1916 IR Inten -- 73.9762 2.3823 6.3438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3168 944.5299 955.9006 Red. masses -- 1.4650 1.5139 1.6193 Frc consts -- 0.6903 0.7958 0.8718 IR Inten -- 1.1328 5.6576 7.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.12 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.02 -0.14 0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6532 976.1896 985.6473 Red. masses -- 1.6691 2.9018 1.6946 Frc consts -- 0.9000 1.6292 0.9700 IR Inten -- 21.3976 194.7859 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.31 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.31 -0.15 -0.01 0.33 13 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 0.05 -0.08 0.02 0.15 -0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1117 1049.1045 1103.5121 Red. masses -- 1.7318 1.1966 1.8017 Frc consts -- 1.0722 0.7760 1.2926 IR Inten -- 38.3570 2.1931 3.3086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.04 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.15 0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0134 1193.3604 1223.2122 Red. masses -- 1.3487 1.0583 17.7552 Frc consts -- 1.0785 0.8880 15.6523 IR Inten -- 11.2388 1.5634 220.8292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.12 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8181 1304.6921 1314.1159 Red. masses -- 1.3218 1.1457 1.1768 Frc consts -- 1.2538 1.1490 1.1974 IR Inten -- 0.0140 13.4060 56.0700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7831 1381.9191 1449.3586 Red. masses -- 2.0054 1.9512 6.6496 Frc consts -- 2.1687 2.1954 8.2299 IR Inten -- 0.1099 1.9185 28.8945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.1514 1640.3584 1651.9133 Red. masses -- 7.0096 9.5783 9.8631 Frc consts -- 9.6950 15.1851 15.8577 IR Inten -- 73.3798 3.5665 2.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.07 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.30 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 43 44 45 A A A Frequencies -- 1729.2345 2698.7164 2702.1128 Red. masses -- 9.5874 1.0940 1.0953 Frc consts -- 16.8912 4.6942 4.7116 IR Inten -- 0.4867 17.2211 90.0472 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.43 0.38 0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.06 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0344 2748.4188 2753.7085 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4657 53.1516 58.8937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0091 2761.6528 2770.5796 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2082 249.3971 21.0986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.16 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.25 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.56 -0.12 0.03 -0.22 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.55 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.991302573.895212756.64331 X 0.99977 0.00001 0.02126 Y -0.00001 1.00000 -0.00010 Z -0.02126 0.00010 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00529 0.70117 0.65469 1 imaginary frequencies ignored. Zero-point vibrational energy 345403.7 (Joules/Mol) 82.55346 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.97 111.89 140.95 215.75 238.03 (Kelvin) 327.57 347.37 413.97 526.97 590.27 636.69 646.48 699.75 803.36 1019.06 1049.47 1066.55 1169.75 1180.70 1236.67 1286.72 1358.97 1375.33 1376.41 1404.52 1418.12 1474.91 1509.43 1587.71 1676.19 1716.98 1759.93 1825.54 1877.16 1890.72 1949.23 1988.27 2085.30 2204.42 2360.11 2376.73 2487.98 3882.85 3887.73 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131557 (Hartree/Particle) Thermal correction to Energy= 0.141997 Thermal correction to Enthalpy= 0.142941 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.145999 Sum of electronic and thermal Enthalpies= 0.146943 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.327 32.371 29.273 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188493D-43 -43.724705 -100.679853 Total V=0 0.612811D+17 16.787327 38.654249 Vib (Bot) 0.243405D-57 -57.613670 -132.660378 Vib (Bot) 1 0.279872D+01 0.446959 1.029161 Vib (Bot) 2 0.264917D+01 0.423110 0.974247 Vib (Bot) 3 0.209574D+01 0.321337 0.739905 Vib (Bot) 4 0.135222D+01 0.131047 0.301748 Vib (Bot) 5 0.121992D+01 0.086330 0.198783 Vib (Bot) 6 0.865957D+00 -0.062504 -0.143920 Vib (Bot) 7 0.811623D+00 -0.090646 -0.208719 Vib (Bot) 8 0.665468D+00 -0.176873 -0.407264 Vib (Bot) 9 0.498334D+00 -0.302480 -0.696485 Vib (Bot) 10 0.431161D+00 -0.365361 -0.841274 Vib (Bot) 11 0.389862D+00 -0.409089 -0.941961 Vib (Bot) 12 0.381864D+00 -0.418092 -0.962691 Vib (Bot) 13 0.342000D+00 -0.465974 -1.072944 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.791337D+03 2.898361 6.673724 Vib (V=0) 1 0.334303D+01 0.524140 1.206877 Vib (V=0) 2 0.319594D+01 0.504599 1.161882 Vib (V=0) 3 0.265456D+01 0.423992 0.976277 Vib (V=0) 4 0.194170D+01 0.288182 0.663564 Vib (V=0) 5 0.181841D+01 0.259691 0.597961 Vib (V=0) 6 0.149994D+01 0.176074 0.405426 Vib (V=0) 7 0.145327D+01 0.162348 0.373819 Vib (V=0) 8 0.133237D+01 0.124626 0.286963 Vib (V=0) 9 0.120593D+01 0.081322 0.187251 Vib (V=0) 10 0.116023D+01 0.064543 0.148616 Vib (V=0) 11 0.113403D+01 0.054624 0.125777 Vib (V=0) 12 0.112914D+01 0.052749 0.121458 Vib (V=0) 13 0.110578D+01 0.043667 0.100547 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904589D+06 5.956451 13.715236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058769 -0.000021954 -0.000006971 2 6 -0.000063616 0.000048562 -0.000013732 3 6 0.000003887 -0.000002198 0.000005977 4 6 -0.000005619 0.000003622 -0.000007425 5 6 -0.000005074 -0.000001296 -0.000000374 6 6 0.000003425 0.000001303 -0.000005419 7 6 0.000037104 0.000034516 0.000022110 8 6 0.000059603 -0.000048743 0.000005385 9 1 0.000001919 -0.000000939 -0.000002036 10 1 -0.000001852 0.000000861 0.000001691 11 1 -0.000001744 -0.000000963 0.000001317 12 1 0.000003683 0.000000512 -0.000003904 13 1 0.000007289 -0.000006775 -0.000003547 14 1 -0.000001895 0.000000050 0.000008900 15 16 0.000011005 0.000004103 -0.000018514 16 8 -0.000006707 -0.000003178 0.000010375 17 8 0.000001010 -0.000001517 0.000001116 18 1 0.000013006 -0.000005251 0.000003230 19 1 0.000003346 -0.000000714 0.000001821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063616 RMS 0.000019164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085088 RMS 0.000010530 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 --- -0.04199 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01965 Eigenvalues --- 0.02182 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04335 Eigenvalues --- 0.04549 0.04988 0.05000 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12198 0.12765 Eigenvalues --- 0.14794 0.14944 0.16009 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35715 0.39204 0.42878 Eigenvalues --- 0.49760 0.52289 0.56996 0.60754 0.63728 Eigenvalues --- 0.70466 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.56800 -0.56796 -0.24224 0.24216 -0.19985 D12 A31 A28 A22 R5 1 0.19978 0.12036 0.10382 0.10375 0.09798 Angle between quadratic step and forces= 75.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027327 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00000 0.00000 0.00002 0.00002 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59711 -0.00006 0.00000 -0.00008 -0.00008 2.59703 R4 2.75387 0.00000 0.00000 0.00004 0.00004 2.75391 R5 2.59721 -0.00009 0.00000 -0.00018 -0.00018 2.59703 R6 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47541 -0.00001 0.00000 -0.00057 -0.00057 4.47484 R15 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R16 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R17 4.47440 -0.00001 0.00000 0.00043 0.00043 4.47484 R18 2.04846 -0.00001 0.00000 0.00001 0.00001 2.04847 R19 2.69083 0.00001 0.00000 0.00001 0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09109 0.00001 0.00000 0.00005 0.00005 2.09115 A3 2.11855 0.00000 0.00000 -0.00003 -0.00003 2.11851 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09110 0.00000 0.00000 0.00005 0.00005 2.09115 A6 2.11855 0.00000 0.00000 -0.00003 -0.00003 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.16688 0.00000 0.00000 0.00001 0.00001 2.16689 A20 1.59421 0.00000 0.00000 0.00019 0.00019 1.59440 A21 2.11527 0.00000 0.00000 -0.00007 -0.00007 2.11521 A22 1.44594 0.00001 0.00000 0.00020 0.00020 1.44614 A23 1.95096 0.00000 0.00000 -0.00004 -0.00004 1.95092 A24 1.97799 0.00000 0.00000 -0.00011 -0.00011 1.97789 A25 2.16672 0.00000 0.00000 0.00018 0.00018 2.16689 A26 1.59441 0.00001 0.00000 -0.00001 -0.00001 1.59440 A27 2.11534 -0.00001 0.00000 -0.00013 -0.00013 2.11521 A28 1.44650 -0.00001 0.00000 -0.00035 -0.00035 1.44614 A29 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A30 1.97767 0.00000 0.00000 0.00021 0.00021 1.97789 A31 1.27894 -0.00001 0.00000 0.00006 0.00006 1.27900 A32 1.98234 0.00000 0.00000 0.00008 0.00008 1.98242 A33 1.86961 0.00000 0.00000 -0.00020 -0.00020 1.86940 A34 1.98202 0.00000 0.00000 0.00039 0.00039 1.98242 A35 1.86957 0.00001 0.00000 -0.00017 -0.00017 1.86940 A36 2.24428 -0.00001 0.00000 -0.00009 -0.00009 2.24419 D1 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D2 -2.96227 0.00000 0.00000 -0.00017 -0.00017 -2.96244 D3 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 -0.02559 0.00000 0.00000 0.00025 0.00025 -0.02534 D6 3.13311 0.00000 0.00000 0.00030 0.00030 3.13341 D7 -2.98499 0.00000 0.00000 0.00016 0.00016 -2.98483 D8 0.17371 0.00000 0.00000 0.00021 0.00021 0.17392 D9 0.64244 0.00000 0.00000 0.00046 0.00046 0.64290 D10 -0.79331 0.00000 0.00000 0.00009 0.00009 -0.79322 D11 -2.86168 0.00000 0.00000 0.00011 0.00011 -2.86157 D12 -2.68462 0.00001 0.00000 0.00054 0.00054 -2.68408 D13 2.16281 0.00000 0.00000 0.00017 0.00017 2.16298 D14 0.09444 0.00000 0.00000 0.00019 0.00019 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13336 0.00000 0.00000 -0.00004 -0.00004 -3.13341 D17 2.98482 0.00000 0.00000 0.00001 0.00001 2.98483 D18 -0.17388 0.00000 0.00000 -0.00003 -0.00003 -0.17392 D19 -0.64315 0.00000 0.00000 0.00025 0.00025 -0.64290 D20 0.79342 0.00000 0.00000 -0.00020 -0.00020 0.79322 D21 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D22 2.68384 0.00000 0.00000 0.00025 0.00025 2.68408 D23 -2.16277 0.00000 0.00000 -0.00020 -0.00020 -2.16298 D24 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D25 -0.02610 0.00000 0.00000 0.00010 0.00010 -0.02600 D26 3.12058 0.00000 0.00000 0.00010 0.00010 3.12068 D27 3.13334 0.00000 0.00000 0.00015 0.00015 3.13348 D28 -0.00317 0.00000 0.00000 0.00015 0.00015 -0.00302 D29 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D30 -3.13662 0.00000 0.00000 -0.00007 -0.00007 -3.13670 D31 3.13672 0.00000 0.00000 -0.00003 -0.00003 3.13670 D32 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D33 0.02615 0.00000 0.00000 -0.00015 -0.00015 0.02600 D34 -3.13328 0.00000 0.00000 -0.00020 -0.00020 -3.13348 D35 -3.12058 0.00000 0.00000 -0.00010 -0.00010 -3.12068 D36 0.00317 0.00000 0.00000 -0.00015 -0.00015 0.00302 D37 0.87994 -0.00001 0.00000 -0.00021 -0.00021 0.87973 D38 -1.02111 -0.00001 0.00000 -0.00065 -0.00065 -1.02176 D39 2.68184 -0.00001 0.00000 -0.00032 -0.00032 2.68152 D40 -1.28891 0.00000 0.00000 -0.00018 -0.00018 -1.28909 D41 3.09323 0.00000 0.00000 -0.00062 -0.00062 3.09261 D42 0.51300 0.00000 0.00000 -0.00030 -0.00030 0.51270 D43 3.06254 0.00000 0.00000 -0.00021 -0.00021 3.06233 D44 1.16150 0.00000 0.00000 -0.00065 -0.00065 1.16084 D45 -1.41874 0.00000 0.00000 -0.00033 -0.00033 -1.41907 D46 -0.87989 0.00000 0.00000 0.00016 0.00016 -0.87973 D47 1.02156 0.00000 0.00000 0.00020 0.00020 1.02176 D48 -2.68184 0.00000 0.00000 0.00032 0.00032 -2.68151 D49 1.28873 0.00000 0.00000 0.00036 0.00036 1.28909 D50 -3.09301 0.00000 0.00000 0.00040 0.00040 -3.09261 D51 -0.51322 0.00000 0.00000 0.00052 0.00052 -0.51270 D52 -3.06258 0.00001 0.00000 0.00025 0.00025 -3.06233 D53 -1.16113 0.00000 0.00000 0.00028 0.00028 -1.16084 D54 1.41866 0.00001 0.00000 0.00041 0.00041 1.41907 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-3.121692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3744 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3683 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8107 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3838 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8109 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3839 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4113 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.143 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7812 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4112 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4389 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1533 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3417 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1963 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8465 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7817 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3305 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1438 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3531 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.2002 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8783 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7777 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3124 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2778 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5797 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1207 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5616 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1186 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5876 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0098 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7257 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.741 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4664 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5138 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0276 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9526 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8093 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4533 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.962 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8176 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9198 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4111 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4519 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5284 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0175 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9628 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8498 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4598 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9558 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7726 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9178 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4219 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4954 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.796 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5269 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1816 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7152 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7209 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0042 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4985 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5238 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7958 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1819 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4167 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5052 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6581 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8489 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.2292 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3926 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4708 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.5489 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.2877 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4139 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.531 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.658 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8387 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2164 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.4054 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4727 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5278 -DE/DX = 0.0 ! ! 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0,0.00000037,-0.00000342,-0.00000130,0.00000542,-0.00003710,-0.0000345 2,-0.00002211,-0.00005960,0.00004874,-0.00000539,-0.00000192,0.0000009 4,0.00000204,0.00000185,-0.00000086,-0.00000169,0.00000174,0.00000096, -0.00000132,-0.00000368,-0.00000051,0.00000390,-0.00000729,0.00000678, 0.00000355,0.00000190,-0.00000005,-0.00000890,-0.00001101,-0.00000410, 0.00001851,0.00000671,0.00000318,-0.00001038,-0.00000101,0.00000152,-0 .00000112,-0.00001301,0.00000525,-0.00000323,-0.00000335,0.00000071,-0 .00000182|||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 16:39:27 2017.