Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10636. 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 15-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.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 -3.68421 0.387 0. C -3.66202 -1.02852 0.00004 C -4.88421 -1.72973 -0.00006 C -6.10514 -1.0584 -0.0002 C -6.12721 0.33991 -0.00023 C -4.9281 1.04933 -0.00013 H -4.87082 -2.81952 -0.00004 H -7.0372 -1.62059 -0.00028 H -7.07661 0.87239 -0.00034 H -4.94783 2.13906 -0.00016 S -0.82699 -0.33625 0.00046 C -2.43551 -1.83713 0.00017 H -2.2485 -2.41058 0.90231 H -2.24824 -2.41049 -0.90197 C -2.48429 1.22788 0.0001 H -2.28336 1.78701 -0.90398 H -2.28362 1.78717 0.90413 O -0.1643 -0.33642 1.26092 O -0.1638 -0.33648 -1.25974 Add virtual bond connecting atoms C12 and S11 Dist= 4.16D+00. Add virtual bond connecting atoms C15 and S11 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4092 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4652 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4091 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4691 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 2.2 calculate D2E/DX2 analytically ! ! R14 R(11,15) 2.2789 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.424 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.424 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0818 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9319 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 124.1242 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 116.9439 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9461 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 124.294 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 116.7599 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3516 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.1402 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.5082 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7086 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.0988 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1925 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7049 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.191 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1042 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3569 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.0712 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5719 calculate D2E/DX2 analytically ! ! A19 A(12,11,15) 86.3606 calculate D2E/DX2 analytically ! ! A20 A(12,11,18) 109.8936 calculate D2E/DX2 analytically ! ! A21 A(12,11,19) 109.8932 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 109.7954 calculate D2E/DX2 analytically ! ! A23 A(15,11,19) 109.795 calculate D2E/DX2 analytically ! ! A24 A(18,11,19) 124.511 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 103.5867 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 115.773 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 115.7731 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 103.5559 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 103.5553 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.4666 calculate D2E/DX2 analytically ! ! A31 A(1,15,11) 101.6346 calculate D2E/DX2 analytically ! ! A32 A(1,15,16) 116.6579 calculate D2E/DX2 analytically ! ! A33 A(1,15,17) 116.6577 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 102.697 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 102.6977 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 113.3716 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 179.9998 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,12) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,10) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,11) -0.0044 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 110.7563 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) -110.7657 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,11) 179.9955 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,16) -69.2439 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) 69.2341 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) 0.0045 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,13) 112.6154 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,14) -112.6058 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -179.9953 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) -67.3843 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) 67.3944 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9998 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -180.0 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9998 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,2) -0.005 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) -121.2311 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 121.2209 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,2) 109.7418 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,13) -11.4843 calculate D2E/DX2 analytically ! ! D42 D(18,11,12,14) -129.0323 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,2) -109.7514 calculate D2E/DX2 analytically ! ! D44 D(19,11,12,13) 129.0225 calculate D2E/DX2 analytically ! ! D45 D(19,11,12,14) 11.4745 calculate D2E/DX2 analytically ! ! D46 D(12,11,15,1) 0.005 calculate D2E/DX2 analytically ! ! D47 D(12,11,15,16) -121.0558 calculate D2E/DX2 analytically ! ! D48 D(12,11,15,17) 121.0658 calculate D2E/DX2 analytically ! ! D49 D(18,11,15,1) -109.8403 calculate D2E/DX2 analytically ! ! D50 D(18,11,15,16) 129.0989 calculate D2E/DX2 analytically ! ! D51 D(18,11,15,17) 11.2205 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,1) 109.8499 calculate D2E/DX2 analytically ! ! D53 D(19,11,15,16) -11.2109 calculate D2E/DX2 analytically ! ! D54 D(19,11,15,17) -129.0893 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 -3.684211 0.386997 0.000000 2 6 0 -3.662022 -1.028519 0.000035 3 6 0 -4.884215 -1.729728 -0.000064 4 6 0 -6.105140 -1.058401 -0.000197 5 6 0 -6.127213 0.339911 -0.000232 6 6 0 -4.928098 1.049326 -0.000132 7 1 0 -4.870823 -2.819520 -0.000036 8 1 0 -7.037205 -1.620590 -0.000275 9 1 0 -7.076606 0.872394 -0.000336 10 1 0 -4.947830 2.139057 -0.000159 11 16 0 -0.826986 -0.336245 0.000464 12 6 0 -2.435509 -1.837129 0.000174 13 1 0 -2.248498 -2.410575 0.902314 14 1 0 -2.248236 -2.410492 -0.901966 15 6 0 -2.484294 1.227883 0.000097 16 1 0 -2.283356 1.787013 -0.903976 17 1 0 -2.283620 1.787175 0.904128 18 8 0 -0.164296 -0.336424 1.260924 19 8 0 -0.163802 -0.336480 -1.259736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415690 0.000000 3 C 2.433215 1.409060 0.000000 4 C 2.819587 2.443301 1.393319 0.000000 5 C 2.443456 2.819533 2.414218 1.398486 0.000000 6 C 1.409232 2.433185 2.779400 2.414113 1.393250 7 H 3.419035 2.160761 1.089874 2.150599 3.400076 8 H 3.908065 3.426720 2.155754 1.088486 2.161400 9 H 3.426945 3.908050 3.402590 2.161415 1.088524 10 H 2.160196 3.418602 3.869308 3.400456 2.151249 11 S 2.947340 2.918334 4.289860 5.327328 5.343182 12 C 2.550685 1.469076 2.451060 3.751348 4.285812 13 H 3.271368 2.173071 2.867899 4.185282 4.839855 14 H 3.271316 2.173073 2.867970 4.185337 4.839866 15 C 1.465227 2.545269 3.808817 4.282245 3.749580 16 H 2.177065 3.262695 4.466429 4.849663 4.205484 17 H 2.177062 3.262746 4.466460 4.849652 4.205431 18 O 3.808289 3.781921 5.080258 6.115988 6.132236 19 O 3.808364 3.781995 5.080375 6.116135 6.132383 6 7 8 9 10 6 C 0.000000 7 H 3.869270 0.000000 8 H 3.402467 2.476013 0.000000 9 H 2.155781 4.300663 2.493295 0.000000 10 H 1.089910 4.959175 4.301213 2.477120 0.000000 11 S 4.328848 4.745448 6.341637 6.365419 4.807128 12 C 3.813741 2.625995 4.606788 5.374132 4.703383 13 H 4.468286 2.803224 4.936644 5.907901 5.366563 14 H 4.468255 2.803346 4.936721 5.907913 5.366513 15 C 2.450318 4.698616 5.370549 4.606051 2.626642 16 H 2.890636 5.360247 5.918405 4.962695 2.835532 17 H 2.890566 5.360296 5.918393 4.962620 2.835414 18 O 5.119021 5.468747 7.104687 7.129660 5.531775 19 O 5.119138 5.468856 7.104847 7.129819 5.531884 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.671493 1.085205 0.000000 14 H 2.671485 1.085206 1.804280 0.000000 15 C 2.278852 3.065400 3.756058 3.755957 0.000000 16 H 2.728965 3.738321 4.569863 4.197652 1.081827 17 H 2.728975 3.738420 4.197897 4.569862 1.081827 18 O 1.424050 3.000002 2.962195 3.650022 3.069060 19 O 1.424050 2.999996 3.649971 2.962160 3.069054 16 17 18 19 16 H 0.000000 17 H 1.808104 0.000000 18 O 3.699485 3.021342 0.000000 19 O 3.021307 3.699439 2.520660 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 -0.789700 0.720368 -0.000167 2 6 0 -0.767511 -0.695148 -0.000132 3 6 0 -1.989704 -1.396357 -0.000231 4 6 0 -3.210629 -0.725030 -0.000364 5 6 0 -3.232702 0.673282 -0.000399 6 6 0 -2.033587 1.382697 -0.000299 7 1 0 -1.976313 -2.486149 -0.000203 8 1 0 -4.142694 -1.287219 -0.000442 9 1 0 -4.182095 1.205765 -0.000503 10 1 0 -2.053319 2.472428 -0.000326 11 16 0 2.067525 -0.002874 0.000297 12 6 0 0.459002 -1.503758 0.000007 13 1 0 0.646013 -2.077204 0.902147 14 1 0 0.646275 -2.077121 -0.902133 15 6 0 0.410217 1.561254 -0.000070 16 1 0 0.611155 2.120384 -0.904143 17 1 0 0.610891 2.120546 0.903961 18 8 0 2.730215 -0.003053 1.260757 19 8 0 2.730709 -0.003109 -1.259903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628389 0.6025392 0.5351142 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 332.4060439378 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) = -0.193716341607E-02 A.U. after 22 cycles NFock= 21 Conv=0.51D-08 -V/T= 0.9999 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=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.17D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.79D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=6.31D-07 Max=7.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.39D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=3.84D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=9.69D-09 Max=1.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.97D-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 -- -1.19125 -1.10467 -1.10196 -1.00135 -0.98788 Alpha occ. eigenvalues -- -0.88912 -0.85875 -0.78162 -0.74022 -0.73334 Alpha occ. eigenvalues -- -0.63061 -0.58672 -0.58381 -0.58028 -0.55603 Alpha occ. eigenvalues -- -0.55130 -0.54427 -0.53833 -0.52369 -0.52357 Alpha occ. eigenvalues -- -0.47052 -0.46155 -0.45838 -0.45249 -0.45056 Alpha occ. eigenvalues -- -0.40688 -0.35910 -0.34882 -0.34338 Alpha virt. eigenvalues -- -0.06017 0.00437 0.00478 0.02730 0.06856 Alpha virt. eigenvalues -- 0.08882 0.10231 0.13325 0.14692 0.16082 Alpha virt. eigenvalues -- 0.17475 0.17588 0.17818 0.18411 0.19799 Alpha virt. eigenvalues -- 0.20147 0.20338 0.21031 0.21749 0.21998 Alpha virt. eigenvalues -- 0.22109 0.22232 0.22819 0.26344 0.27044 Alpha virt. eigenvalues -- 0.27071 0.29046 0.31245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.971075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.976336 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167589 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168509 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852298 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852390 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847622 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.108838 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.556121 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823352 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823350 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.547926 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826415 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826416 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.758416 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.758418 Mulliken charges: 1 1 C 0.028925 2 C 0.023664 3 C -0.167589 4 C -0.144236 5 C -0.142247 6 C -0.168509 7 H 0.151555 8 H 0.147702 9 H 0.147610 10 H 0.152378 11 S 1.891162 12 C -0.556121 13 H 0.176648 14 H 0.176650 15 C -0.547926 16 H 0.173585 17 H 0.173584 18 O -0.758416 19 O -0.758418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028925 2 C 0.023664 3 C -0.016035 4 C 0.003466 5 C 0.005364 6 C -0.016131 11 S 1.891162 12 C -0.202823 15 C -0.200757 18 O -0.758416 19 O -0.758418 APT charges: 1 1 C 0.028925 2 C 0.023664 3 C -0.167589 4 C -0.144236 5 C -0.142247 6 C -0.168509 7 H 0.151555 8 H 0.147702 9 H 0.147610 10 H 0.152378 11 S 1.891162 12 C -0.556121 13 H 0.176648 14 H 0.176650 15 C -0.547926 16 H 0.173585 17 H 0.173584 18 O -0.758416 19 O -0.758418 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028925 2 C 0.023664 3 C -0.016035 4 C 0.003466 5 C 0.005364 6 C -0.016131 11 S 1.891162 12 C -0.202823 15 C -0.200757 18 O -0.758416 19 O -0.758418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1279 Y= -0.1066 Z= -0.0005 Tot= 3.1297 N-N= 3.324060439378D+02 E-N=-5.930799455455D+02 KE=-3.421514891272D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.268 -2.989 107.640 0.008 -0.002 40.903 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 0.000167083 -0.000054817 -0.000000268 2 6 0.000190204 0.000056468 -0.000000187 3 6 -0.000123890 -0.000025731 0.000000440 4 6 0.000017690 -0.000094829 -0.000000194 5 6 0.000012925 0.000092355 0.000000136 6 6 -0.000124279 0.000018739 0.000000191 7 1 0.000013563 -0.000003374 -0.000000058 8 1 -0.000024854 0.000023559 0.000000030 9 1 -0.000026313 -0.000023131 -0.000000040 10 1 0.000011102 0.000007783 0.000000021 11 16 -0.114490868 0.001897239 -0.000022287 12 6 0.056378875 0.052740071 0.000009682 13 1 0.000028025 -0.000051609 -0.000032394 14 1 0.000028146 -0.000050844 0.000032700 15 6 0.057795073 -0.054666593 0.000012746 16 1 0.000018916 0.000068583 0.000037008 17 1 0.000018708 0.000069207 -0.000037053 18 8 0.000054872 -0.000001548 -0.000080233 19 8 0.000055022 -0.000001529 0.000079761 ------------------------------------------------------------------- Cartesian Forces: Max 0.114490868 RMS 0.021109872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074656274 RMS 0.010247794 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 --- -0.00788 -0.00123 0.00457 0.01124 0.01158 Eigenvalues --- 0.01215 0.01235 0.01401 0.01864 0.02306 Eigenvalues --- 0.02469 0.02695 0.02768 0.02954 0.03364 Eigenvalues --- 0.03499 0.03615 0.04119 0.05046 0.05662 Eigenvalues --- 0.05731 0.06147 0.06307 0.07105 0.08871 Eigenvalues --- 0.10912 0.11203 0.11243 0.12286 0.13979 Eigenvalues --- 0.15125 0.15469 0.16483 0.23184 0.25582 Eigenvalues --- 0.25708 0.26216 0.26501 0.27063 0.27199 Eigenvalues --- 0.27799 0.28135 0.39326 0.39693 0.46995 Eigenvalues --- 0.49371 0.51386 0.52642 0.53436 0.53976 Eigenvalues --- 0.68331 Eigenvectors required to have negative eigenvalues: R14 R13 A19 D13 D10 1 -0.75380 -0.42426 0.15749 0.14229 0.14228 D11 D14 A34 A35 A29 1 -0.14218 -0.14217 0.12086 0.12084 0.10005 RFO step: Lambda0=8.889905457D-02 Lambda=-3.41747320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.04201157 RMS(Int)= 0.00422323 Iteration 2 RMS(Cart)= 0.00539252 RMS(Int)= 0.00117085 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00117083 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67527 -0.00784 0.00000 -0.00453 -0.00453 2.67073 R2 2.66306 -0.00033 0.00000 0.00624 0.00620 2.66926 R3 2.76888 -0.00381 0.00000 -0.01789 -0.01799 2.75089 R4 2.66274 -0.00034 0.00000 0.00574 0.00572 2.66846 R5 2.77615 -0.00401 0.00000 -0.00623 -0.00606 2.77009 R6 2.63299 0.00047 0.00000 -0.00323 -0.00319 2.62980 R7 2.05956 0.00000 0.00000 0.00060 0.00060 2.06016 R8 2.64276 0.00101 0.00000 0.00259 0.00266 2.64541 R9 2.05694 0.00001 0.00000 -0.00021 -0.00021 2.05673 R10 2.63286 0.00048 0.00000 -0.00339 -0.00337 2.62949 R11 2.05701 0.00001 0.00000 -0.00012 -0.00012 2.05689 R12 2.05963 0.00001 0.00000 0.00070 0.00070 2.06033 R13 4.15740 -0.07268 0.00000 -0.02629 -0.02617 4.13123 R14 4.30641 -0.07466 0.00000 0.24142 0.24124 4.54764 R15 2.69106 -0.00005 0.00000 -0.00235 -0.00235 2.68871 R16 2.69106 -0.00004 0.00000 -0.00176 -0.00176 2.68931 R17 2.05074 0.00001 0.00000 -0.00099 -0.00099 2.04975 R18 2.05074 0.00000 0.00000 -0.00103 -0.00103 2.04971 R19 2.04436 0.00001 0.00000 -0.01183 -0.01183 2.03252 R20 2.04436 0.00001 0.00000 -0.01177 -0.01177 2.03259 A1 2.07575 0.00183 0.00000 -0.00214 -0.00203 2.07373 A2 2.16638 -0.00840 0.00000 0.01462 0.01407 2.18045 A3 2.04106 0.00657 0.00000 -0.01247 -0.01205 2.02900 A4 2.07600 0.00190 0.00000 -0.00221 -0.00221 2.07379 A5 2.16934 -0.00855 0.00000 0.01952 0.01926 2.18860 A6 2.03785 0.00665 0.00000 -0.01731 -0.01706 2.02079 A7 2.11798 -0.00166 0.00000 0.00399 0.00393 2.12191 A8 2.07939 0.00082 0.00000 -0.00260 -0.00257 2.07682 A9 2.08581 0.00084 0.00000 -0.00139 -0.00136 2.08445 A10 2.08931 -0.00022 0.00000 -0.00169 -0.00166 2.08765 A11 2.09612 0.00014 0.00000 0.00187 0.00185 2.09797 A12 2.09776 0.00007 0.00000 -0.00018 -0.00019 2.09756 A13 2.08924 -0.00021 0.00000 -0.00189 -0.00188 2.08737 A14 2.09773 0.00007 0.00000 -0.00016 -0.00016 2.09757 A15 2.09621 0.00014 0.00000 0.00204 0.00204 2.09825 A16 2.11808 -0.00164 0.00000 0.00394 0.00384 2.12192 A17 2.07818 0.00081 0.00000 -0.00441 -0.00436 2.07383 A18 2.08692 0.00083 0.00000 0.00047 0.00052 2.08744 A19 1.50728 0.01613 0.00000 -0.02939 -0.03032 1.47696 A20 1.91801 -0.00364 0.00000 -0.00195 -0.00216 1.91585 A21 1.91800 -0.00364 0.00000 -0.00943 -0.00927 1.90873 A22 1.91629 -0.00366 0.00000 -0.00009 -0.00038 1.91591 A23 1.91628 -0.00366 0.00000 -0.00829 -0.00813 1.90816 A24 2.17313 0.00267 0.00000 0.02891 0.02886 2.20199 A25 1.80793 0.00023 0.00000 0.02862 0.02869 1.83662 A26 2.02062 -0.00003 0.00000 0.00800 0.00843 2.02905 A27 2.02062 -0.00003 0.00000 0.01082 0.01069 2.03132 A28 1.80739 -0.00007 0.00000 -0.04433 -0.04542 1.76197 A29 1.80738 -0.00007 0.00000 -0.05337 -0.05262 1.75476 A30 1.96291 -0.00001 0.00000 0.03196 0.02993 1.99285 A31 1.77386 0.00059 0.00000 -0.03338 -0.03340 1.74046 A32 2.03607 -0.00009 0.00000 0.03815 0.03257 2.06864 A33 2.03606 -0.00009 0.00000 0.03508 0.03046 2.06652 A34 1.79240 -0.00018 0.00000 -0.08379 -0.08319 1.70922 A35 1.79241 -0.00018 0.00000 -0.07237 -0.07124 1.72117 A36 1.97871 0.00002 0.00000 0.05776 0.04998 2.02869 D1 0.00000 0.00000 0.00000 0.00039 0.00079 0.00079 D2 -3.14159 0.00000 0.00000 0.00442 0.00487 -3.13672 D3 3.14159 0.00000 0.00000 -0.00371 -0.00287 3.13872 D4 0.00000 0.00000 0.00000 0.00033 0.00121 0.00121 D5 0.00000 0.00000 0.00000 -0.00253 -0.00272 -0.00273 D6 3.14159 0.00000 0.00000 -0.00084 -0.00083 3.14076 D7 3.14159 0.00000 0.00000 0.00127 0.00062 -3.14097 D8 0.00000 0.00000 0.00000 0.00296 0.00251 0.00251 D9 -0.00008 0.00000 0.00000 -0.03840 -0.03801 -0.03809 D10 1.93306 0.00011 0.00000 -0.14313 -0.14516 1.78791 D11 -1.93323 -0.00011 0.00000 0.05399 0.05569 -1.87754 D12 3.14151 0.00000 0.00000 -0.04242 -0.04159 3.09993 D13 -1.20853 0.00011 0.00000 -0.14715 -0.14873 -1.35726 D14 1.20836 -0.00011 0.00000 0.04997 0.05211 1.26048 D15 0.00000 0.00000 0.00000 0.00200 0.00166 0.00166 D16 -3.14159 0.00000 0.00000 0.00049 0.00035 -3.14124 D17 3.14159 0.00000 0.00000 -0.00173 -0.00204 3.13956 D18 0.00000 0.00000 0.00000 -0.00325 -0.00334 -0.00334 D19 0.00008 0.00000 0.00000 0.03965 0.04110 0.04118 D20 1.96551 0.00004 0.00000 0.00787 0.00818 1.97369 D21 -1.96534 -0.00004 0.00000 0.08100 0.08167 -1.88367 D22 -3.14151 0.00000 0.00000 0.04360 0.04507 -3.09645 D23 -1.17608 0.00004 0.00000 0.01182 0.01215 -1.16393 D24 1.17625 -0.00004 0.00000 0.08495 0.08564 1.26189 D25 0.00000 0.00000 0.00000 -0.00228 -0.00222 -0.00222 D26 3.14159 0.00000 0.00000 -0.00221 -0.00209 3.13950 D27 3.14159 0.00000 0.00000 -0.00076 -0.00091 3.14068 D28 0.00000 0.00000 0.00000 -0.00069 -0.00078 -0.00078 D29 0.00000 0.00000 0.00000 0.00014 0.00029 0.00029 D30 3.14159 0.00000 0.00000 0.00013 0.00012 -3.14147 D31 -3.14159 0.00000 0.00000 0.00006 0.00016 -3.14143 D32 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 D33 0.00000 0.00000 0.00000 0.00228 0.00219 0.00220 D34 -3.14159 0.00000 0.00000 0.00059 0.00029 -3.14130 D35 -3.14159 0.00000 0.00000 0.00229 0.00236 -3.13923 D36 0.00000 0.00000 0.00000 0.00060 0.00046 0.00046 D37 -0.00009 0.00000 0.00000 -0.04432 -0.04387 -0.04396 D38 -2.11588 -0.00004 0.00000 -0.04649 -0.04536 -2.16124 D39 2.11570 0.00004 0.00000 -0.04288 -0.04301 2.07270 D40 1.91536 0.00171 0.00000 -0.05516 -0.05512 1.86023 D41 -0.20044 0.00167 0.00000 -0.05733 -0.05661 -0.25704 D42 -2.25204 0.00174 0.00000 -0.05372 -0.05426 -2.30629 D43 -1.91552 -0.00171 0.00000 -0.02427 -0.02424 -1.93976 D44 2.25187 -0.00174 0.00000 -0.02644 -0.02573 2.22614 D45 0.20027 -0.00167 0.00000 -0.02283 -0.02337 0.17689 D46 0.00009 0.00000 0.00000 0.04421 0.04368 0.04377 D47 -2.11282 -0.00006 0.00000 0.04698 0.04708 -2.06574 D48 2.11300 0.00006 0.00000 0.04237 0.04149 2.15449 D49 -1.91707 -0.00170 0.00000 0.05686 0.05672 -1.86036 D50 2.25320 -0.00176 0.00000 0.05963 0.06012 2.31332 D51 0.19584 -0.00164 0.00000 0.05502 0.05452 0.25036 D52 1.91724 0.00170 0.00000 0.02308 0.02293 1.94017 D53 -0.19567 0.00164 0.00000 0.02585 0.02633 -0.16934 D54 -2.25303 0.00176 0.00000 0.02124 0.02073 -2.23230 Item Value Threshold Converged? Maximum Force 0.074656 0.000450 NO RMS Force 0.010248 0.000300 NO Maximum Displacement 0.143094 0.001800 NO RMS Displacement 0.044353 0.001200 NO Predicted change in Energy= 1.769953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699588 0.410209 -0.016349 2 6 0 -3.659839 -1.002522 -0.016098 3 6 0 -4.877247 -1.717737 0.003253 4 6 0 -6.105956 -1.064566 0.019971 5 6 0 -6.145552 0.334767 0.020395 6 6 0 -4.955688 1.055965 0.003745 7 1 0 -4.849885 -2.807584 0.003834 8 1 0 -7.030843 -1.638132 0.032764 9 1 0 -7.101470 0.855149 0.033514 10 1 0 -4.986447 2.145812 0.004349 11 16 0 -0.791398 -0.385357 0.037579 12 6 0 -2.441603 -1.817684 -0.029642 13 1 0 -2.244659 -2.401071 0.863333 14 1 0 -2.217885 -2.334770 -0.956496 15 6 0 -2.530142 1.276953 -0.031619 16 1 0 -2.250406 1.745819 -0.958308 17 1 0 -2.277788 1.811592 0.866932 18 8 0 -0.192196 -0.401723 1.327953 19 8 0 -0.103360 -0.399468 -1.208084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413290 0.000000 3 C 2.432163 1.412086 0.000000 4 C 2.822567 2.447169 1.391632 0.000000 5 C 2.447403 2.822843 2.412812 1.399892 0.000000 6 C 1.412512 2.432486 2.774811 2.412474 1.391468 7 H 3.417277 2.162141 1.090191 2.148508 3.399028 8 H 3.910930 3.430752 2.155269 1.088375 2.162457 9 H 3.431218 3.911295 3.401151 2.162530 1.088462 10 H 2.160729 3.416477 3.865092 3.400010 2.150271 11 S 3.015527 2.934574 4.297740 5.357812 5.402392 12 C 2.558556 1.465868 2.437915 3.741274 4.284248 13 H 3.285416 2.175333 2.852578 4.172184 4.838628 14 H 3.257949 2.176801 2.893795 4.205235 4.848434 15 C 1.455707 2.544104 3.805034 4.274555 3.736524 16 H 2.184324 3.229186 4.452090 4.870375 4.256888 17 H 2.183020 3.257153 4.467582 4.862560 4.225782 18 O 3.842940 3.767225 5.043454 6.092843 6.139591 19 O 3.874102 3.799085 5.098545 6.162924 6.209376 6 7 8 9 10 6 C 0.000000 7 H 3.864998 0.000000 8 H 3.400775 2.474880 0.000000 9 H 2.155364 4.299550 2.494281 0.000000 10 H 1.090280 4.955278 4.300999 2.477899 0.000000 11 S 4.406797 4.726483 6.363972 6.430853 4.899627 12 C 3.818324 2.604006 4.593175 5.372372 4.710274 13 H 4.476569 2.773300 4.917263 5.905945 5.378606 14 H 4.462590 2.841340 4.962712 5.916511 5.353856 15 C 2.435849 4.697437 5.362666 4.591210 2.605695 16 H 2.952964 5.330712 5.940196 5.030888 2.927905 17 H 2.913282 5.356996 5.931944 4.987713 2.862269 18 O 5.154536 5.406989 7.069181 7.140964 5.588086 19 O 5.208829 5.458687 7.145909 7.217283 5.638527 11 12 13 14 15 11 S 0.000000 12 C 2.186151 0.000000 13 H 2.618576 1.084681 0.000000 14 H 2.612137 1.084660 1.821234 0.000000 15 C 2.406510 3.095904 3.796091 3.741316 0.000000 16 H 2.768104 3.687483 4.529361 4.080719 1.075565 17 H 2.779166 3.741968 4.212795 4.529989 1.075600 18 O 1.422806 2.984601 2.902735 3.613696 3.183140 19 O 1.423120 2.977825 3.589198 2.877483 3.175488 16 17 18 19 16 H 0.000000 17 H 1.826630 0.000000 18 O 3.751687 3.075874 0.000000 19 O 3.045398 3.731302 2.537594 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 -0.820321 0.741580 -0.024682 2 6 0 -0.757110 -0.670293 -0.027521 3 6 0 -1.962376 -1.405679 -0.004490 4 6 0 -3.201682 -0.773053 0.018787 5 6 0 -3.264515 0.625424 0.022273 6 6 0 -2.086877 1.366330 0.002072 7 1 0 -1.916913 -2.494920 -0.006279 8 1 0 -4.116852 -1.361936 0.034314 9 1 0 -4.228880 1.129821 0.040520 10 1 0 -2.135732 2.455511 0.005060 11 16 0 2.100886 -0.005650 0.015273 12 6 0 0.474429 -1.465067 -0.047915 13 1 0 0.684850 -2.046884 0.843009 14 1 0 0.702743 -1.976511 -0.976777 15 6 0 0.334491 1.627669 -0.043117 16 1 0 0.602438 2.102969 -0.970011 17 1 0 0.581766 2.164632 0.855461 18 8 0 2.705786 -0.014633 1.303059 19 8 0 2.783736 -0.005836 -1.233322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472512 0.5945672 0.5289576 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 331.7081092015 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001056 0.001749 -0.005042 Ang= -0.62 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) = 0.155419416582E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0005 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 -0.002712674 0.002076213 -0.000086808 2 6 -0.001925474 -0.002566986 -0.000065541 3 6 -0.000067126 -0.000001445 0.000197570 4 6 0.000072343 0.000307147 0.000003206 5 6 0.000086301 -0.000291454 -0.000004099 6 6 -0.000078207 0.000017237 0.000209912 7 1 0.000028075 0.000043080 -0.000011810 8 1 -0.000027640 0.000013589 -0.000015810 9 1 -0.000022698 -0.000014080 -0.000011433 10 1 0.000000303 -0.000036860 -0.000000023 11 16 -0.109756376 0.005590465 -0.004236108 12 6 0.059468140 0.050122309 0.002310600 13 1 -0.002217441 -0.002466960 -0.000507619 14 1 -0.002075453 -0.002199976 0.000132611 15 6 0.059499261 -0.055269433 0.002268655 16 1 -0.001525889 0.002255147 -0.000333934 17 1 -0.001789353 0.002618558 -0.000011176 18 8 0.001499531 -0.000107322 -0.000296326 19 8 0.001544376 -0.000089231 0.000458132 ------------------------------------------------------------------- Cartesian Forces: Max 0.109756376 RMS 0.020865044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069069480 RMS 0.009394660 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 --- -0.01360 -0.00074 0.00457 0.01121 0.01136 Eigenvalues --- 0.01215 0.01235 0.01401 0.01863 0.02306 Eigenvalues --- 0.02467 0.02694 0.02767 0.02954 0.03361 Eigenvalues --- 0.03525 0.03613 0.04115 0.05042 0.05634 Eigenvalues --- 0.05718 0.06142 0.06301 0.07138 0.08870 Eigenvalues --- 0.10912 0.11203 0.11243 0.12250 0.13963 Eigenvalues --- 0.15125 0.15468 0.16482 0.23179 0.25582 Eigenvalues --- 0.25708 0.26215 0.26501 0.27060 0.27193 Eigenvalues --- 0.27797 0.28135 0.39319 0.39661 0.46982 Eigenvalues --- 0.49371 0.51385 0.52635 0.53434 0.53976 Eigenvalues --- 0.68328 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 A19 1 0.77612 0.38337 -0.17871 -0.17654 -0.15545 D11 A34 D14 A35 D24 1 0.12667 -0.12616 0.12450 -0.11467 0.09326 RFO step: Lambda0=8.019378625D-02 Lambda=-3.17316006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04840432 RMS(Int)= 0.00500554 Iteration 2 RMS(Cart)= 0.00662534 RMS(Int)= 0.00111469 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00111465 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67073 -0.00517 0.00000 -0.00199 -0.00182 2.66891 R2 2.66926 -0.00047 0.00000 0.00469 0.00465 2.67391 R3 2.75089 -0.00137 0.00000 -0.01557 -0.01559 2.73530 R4 2.66846 -0.00052 0.00000 0.00438 0.00435 2.67281 R5 2.77009 -0.00226 0.00000 -0.00211 -0.00181 2.76828 R6 2.62980 0.00046 0.00000 -0.00242 -0.00238 2.62742 R7 2.06016 -0.00004 0.00000 0.00047 0.00047 2.06064 R8 2.64541 0.00070 0.00000 0.00185 0.00191 2.64732 R9 2.05673 0.00002 0.00000 -0.00010 -0.00010 2.05663 R10 2.62949 0.00045 0.00000 -0.00261 -0.00258 2.62691 R11 2.05689 0.00001 0.00000 -0.00006 -0.00006 2.05683 R12 2.06033 -0.00004 0.00000 0.00055 0.00055 2.06088 R13 4.13123 -0.06580 0.00000 -0.07265 -0.07254 4.05868 R14 4.54764 -0.06907 0.00000 0.25164 0.25126 4.79891 R15 2.68871 0.00036 0.00000 -0.00152 -0.00152 2.68720 R16 2.68931 0.00035 0.00000 -0.00067 -0.00067 2.68864 R17 2.04975 0.00051 0.00000 0.00241 0.00241 2.05216 R18 2.04971 0.00051 0.00000 0.00203 0.00203 2.05174 R19 2.03252 0.00087 0.00000 -0.00961 -0.00961 2.02291 R20 2.03259 0.00087 0.00000 -0.00921 -0.00921 2.02338 A1 2.07373 0.00148 0.00000 -0.00115 -0.00106 2.07267 A2 2.18045 -0.00771 0.00000 0.00904 0.00855 2.18900 A3 2.02900 0.00623 0.00000 -0.00791 -0.00752 2.02148 A4 2.07379 0.00152 0.00000 -0.00265 -0.00268 2.07111 A5 2.18860 -0.00780 0.00000 0.01642 0.01627 2.20487 A6 2.02079 0.00628 0.00000 -0.01379 -0.01363 2.00716 A7 2.12191 -0.00155 0.00000 0.00346 0.00342 2.12533 A8 2.07682 0.00074 0.00000 -0.00182 -0.00180 2.07503 A9 2.08445 0.00081 0.00000 -0.00164 -0.00162 2.08283 A10 2.08765 0.00005 0.00000 -0.00105 -0.00101 2.08664 A11 2.09797 0.00000 0.00000 0.00127 0.00125 2.09923 A12 2.09756 -0.00005 0.00000 -0.00022 -0.00024 2.09732 A13 2.08737 0.00005 0.00000 -0.00151 -0.00149 2.08588 A14 2.09757 -0.00005 0.00000 -0.00007 -0.00008 2.09749 A15 2.09825 0.00000 0.00000 0.00158 0.00157 2.09982 A16 2.12192 -0.00155 0.00000 0.00289 0.00280 2.12471 A17 2.07383 0.00077 0.00000 -0.00349 -0.00345 2.07038 A18 2.08744 0.00077 0.00000 0.00060 0.00064 2.08808 A19 1.47696 0.01518 0.00000 -0.02740 -0.02867 1.44829 A20 1.91585 -0.00281 0.00000 0.00043 0.00039 1.91624 A21 1.90873 -0.00303 0.00000 -0.01153 -0.01118 1.89755 A22 1.91591 -0.00273 0.00000 0.00704 0.00687 1.92278 A23 1.90816 -0.00301 0.00000 -0.00795 -0.00772 1.90044 A24 2.20199 0.00126 0.00000 0.02123 0.02106 2.22305 A25 1.83662 -0.00014 0.00000 0.03662 0.03639 1.87300 A26 2.02905 -0.00107 0.00000 -0.00314 -0.00256 2.02649 A27 2.03132 -0.00073 0.00000 0.00315 0.00326 2.03458 A28 1.76197 0.00216 0.00000 -0.02440 -0.02548 1.73649 A29 1.75476 0.00177 0.00000 -0.03509 -0.03398 1.72078 A30 1.99285 -0.00078 0.00000 0.01503 0.01433 2.00718 A31 1.74046 0.00046 0.00000 -0.03873 -0.03899 1.70147 A32 2.06864 -0.00039 0.00000 0.03146 0.02552 2.09416 A33 2.06652 -0.00076 0.00000 0.02509 0.02074 2.08726 A34 1.70922 0.00121 0.00000 -0.08114 -0.08063 1.62859 A35 1.72117 0.00167 0.00000 -0.05780 -0.05629 1.66489 A36 2.02869 -0.00055 0.00000 0.03392 0.02705 2.05574 D1 0.00079 0.00000 0.00000 0.00185 0.00240 0.00319 D2 -3.13672 0.00009 0.00000 0.00880 0.00954 -3.12718 D3 3.13872 -0.00011 0.00000 -0.00478 -0.00370 3.13502 D4 0.00121 -0.00002 0.00000 0.00218 0.00344 0.00465 D5 -0.00273 -0.00005 0.00000 -0.00499 -0.00529 -0.00802 D6 3.14076 -0.00004 0.00000 -0.00172 -0.00174 3.13902 D7 -3.14097 0.00008 0.00000 0.00103 0.00020 -3.14078 D8 0.00251 0.00009 0.00000 0.00430 0.00375 0.00627 D9 -0.03809 0.00020 0.00000 -0.04450 -0.04363 -0.08172 D10 1.78791 0.00179 0.00000 -0.15385 -0.15524 1.63267 D11 -1.87754 -0.00182 0.00000 0.03922 0.04037 -1.83717 D12 3.09993 0.00008 0.00000 -0.05096 -0.04956 3.05037 D13 -1.35726 0.00167 0.00000 -0.16031 -0.16117 -1.51843 D14 1.26048 -0.00193 0.00000 0.03276 0.03444 1.29492 D15 0.00166 0.00005 0.00000 0.00248 0.00203 0.00369 D16 -3.14124 0.00003 0.00000 0.00023 0.00008 -3.14116 D17 3.13956 -0.00007 0.00000 -0.00375 -0.00425 3.13531 D18 -0.00334 -0.00009 0.00000 -0.00599 -0.00620 -0.00954 D19 0.04118 -0.00017 0.00000 0.05085 0.05261 0.09379 D20 1.97369 0.00185 0.00000 0.04283 0.04333 2.01703 D21 -1.88367 -0.00189 0.00000 0.06885 0.06938 -1.81429 D22 -3.09645 -0.00007 0.00000 0.05759 0.05950 -3.03694 D23 -1.16393 0.00195 0.00000 0.04958 0.05022 -1.11370 D24 1.26189 -0.00179 0.00000 0.07559 0.07627 1.33816 D25 -0.00222 -0.00005 0.00000 -0.00376 -0.00371 -0.00593 D26 3.13950 -0.00003 0.00000 -0.00367 -0.00351 3.13599 D27 3.14068 -0.00003 0.00000 -0.00151 -0.00175 3.13894 D28 -0.00078 -0.00001 0.00000 -0.00141 -0.00155 -0.00233 D29 0.00029 0.00000 0.00000 0.00063 0.00084 0.00113 D30 -3.14147 0.00002 0.00000 0.00023 0.00024 -3.14123 D31 -3.14143 -0.00002 0.00000 0.00054 0.00065 -3.14079 D32 -0.00001 0.00000 0.00000 0.00013 0.00004 0.00004 D33 0.00220 0.00005 0.00000 0.00376 0.00368 0.00587 D34 -3.14130 0.00004 0.00000 0.00046 0.00008 -3.14122 D35 -3.13923 0.00003 0.00000 0.00417 0.00428 -3.13495 D36 0.00046 0.00002 0.00000 0.00087 0.00068 0.00114 D37 -0.04396 -0.00034 0.00000 -0.05213 -0.05170 -0.09566 D38 -2.16124 -0.00005 0.00000 -0.05236 -0.05150 -2.21274 D39 2.07270 -0.00044 0.00000 -0.04977 -0.04954 2.02315 D40 1.86023 0.00196 0.00000 -0.05417 -0.05423 1.80600 D41 -0.25704 0.00226 0.00000 -0.05440 -0.05403 -0.31107 D42 -2.30629 0.00187 0.00000 -0.05181 -0.05207 -2.35837 D43 -1.93976 -0.00224 0.00000 -0.03419 -0.03416 -1.97392 D44 2.22614 -0.00194 0.00000 -0.03442 -0.03395 2.19219 D45 0.17689 -0.00233 0.00000 -0.03183 -0.03200 0.14489 D46 0.04377 0.00033 0.00000 0.05168 0.05115 0.09492 D47 -2.06574 0.00027 0.00000 0.05189 0.05173 -2.01401 D48 2.15449 0.00014 0.00000 0.05048 0.04953 2.20401 D49 -1.86036 -0.00189 0.00000 0.06058 0.06062 -1.79974 D50 2.31332 -0.00195 0.00000 0.06079 0.06119 2.37451 D51 0.25036 -0.00208 0.00000 0.05938 0.05899 0.30935 D52 1.94017 0.00220 0.00000 0.03003 0.02990 1.97007 D53 -0.16934 0.00214 0.00000 0.03024 0.03047 -0.13887 D54 -2.23230 0.00201 0.00000 0.02883 0.02827 -2.20403 Item Value Threshold Converged? Maximum Force 0.069069 0.000450 NO RMS Force 0.009395 0.000300 NO Maximum Displacement 0.156781 0.001800 NO RMS Displacement 0.051417 0.001200 NO Predicted change in Energy= 1.475886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.716107 0.440211 -0.039120 2 6 0 -3.653668 -0.970733 -0.037739 3 6 0 -4.862719 -1.703340 0.006813 4 6 0 -6.100637 -1.071461 0.044552 5 6 0 -6.162341 0.328082 0.045866 6 6 0 -4.984551 1.065485 0.008035 7 1 0 -4.818762 -2.792894 0.008441 8 1 0 -7.016098 -1.659297 0.073206 9 1 0 -7.125992 0.833225 0.075579 10 1 0 -5.030180 2.155100 0.009332 11 16 0 -0.765784 -0.444381 0.083698 12 6 0 -2.436638 -1.785612 -0.065390 13 1 0 -2.252426 -2.399378 0.811342 14 1 0 -2.186014 -2.252262 -1.013149 15 6 0 -2.575275 1.330392 -0.073905 16 1 0 -2.215419 1.702552 -1.010883 17 1 0 -2.283423 1.850841 0.815144 18 8 0 -0.232033 -0.484688 1.401112 19 8 0 -0.043885 -0.476189 -1.141908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412325 0.000000 3 C 2.431386 1.414391 0.000000 4 C 2.824559 2.450423 1.390373 0.000000 5 C 2.450276 2.826189 2.411891 1.400903 0.000000 6 C 1.414971 2.433008 2.771505 2.411124 1.390102 7 H 3.416296 2.163296 1.090442 2.146588 3.398102 8 H 3.912861 3.434000 2.154852 1.088320 2.163174 9 H 3.434374 3.914605 3.400190 2.163364 1.088428 10 H 2.161014 3.415820 3.862073 3.399679 2.149678 11 S 3.082530 2.937970 4.286696 5.371724 5.451692 12 C 2.567493 1.464908 2.428549 3.734567 4.284967 13 H 3.305890 2.173809 2.818753 4.142470 4.828294 14 H 3.246433 2.178934 2.916571 4.223422 4.857042 15 C 1.447457 2.541538 3.800322 4.267448 3.726394 16 H 2.188583 3.187793 4.432156 4.889173 4.310926 17 H 2.184543 3.250578 4.465239 4.868756 4.237521 18 O 3.881814 3.743544 4.987227 6.051865 6.137250 19 O 3.942226 3.807138 5.103589 6.200507 6.284358 6 7 8 9 10 6 C 0.000000 7 H 3.861940 0.000000 8 H 3.399392 2.473363 0.000000 9 H 2.155057 4.298437 2.494945 0.000000 10 H 1.090570 4.952509 4.300880 2.478743 0.000000 11 S 4.481452 4.684848 6.367303 6.487263 4.994787 12 C 3.824397 2.587389 4.583297 5.372915 4.718184 13 H 4.484985 2.717644 4.877001 5.894295 5.394664 14 H 4.458932 2.875289 4.986129 5.925279 5.344117 15 C 2.425181 4.694838 5.355445 4.580234 2.591068 16 H 3.018633 5.293907 5.960184 5.103906 3.027956 17 H 2.926483 5.351914 5.938834 5.003295 2.878642 18 O 5.189425 5.320285 7.011888 7.142871 5.650465 19 O 5.301822 5.430458 7.175514 7.304319 5.754318 11 12 13 14 15 11 S 0.000000 12 C 2.147762 0.000000 13 H 2.561558 1.085957 0.000000 14 H 2.547265 1.085736 1.831618 0.000000 15 C 2.539471 3.119099 3.846957 3.724126 0.000000 16 H 2.812271 3.620799 4.488619 3.954924 1.070480 17 H 2.847154 3.744677 4.250333 4.493061 1.070725 18 O 1.422004 2.950138 2.845321 3.573656 3.310736 19 O 1.422765 2.932362 3.520155 2.785630 3.288206 16 17 18 19 16 H 0.000000 17 H 1.833300 0.000000 18 O 3.812553 3.163267 0.000000 19 O 3.078902 3.776327 2.549984 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 -0.855499 0.768205 -0.053152 2 6 0 -0.740848 -0.639410 -0.064735 3 6 0 -1.921468 -1.416728 -0.015582 4 6 0 -3.181522 -0.831562 0.039008 5 6 0 -3.294990 0.564666 0.053179 6 6 0 -2.145723 1.345560 0.011074 7 1 0 -1.837184 -2.503876 -0.023927 8 1 0 -4.074277 -1.453185 0.070854 9 1 0 -4.276361 1.033434 0.096126 10 1 0 -2.231652 2.432681 0.022358 11 16 0 2.126584 -0.007302 0.034945 12 6 0 0.505205 -1.408305 -0.110655 13 1 0 0.720295 -2.022189 0.758933 14 1 0 0.763968 -1.857318 -1.064726 15 6 0 0.251210 1.700370 -0.090532 16 1 0 0.588168 2.093521 -1.027452 17 1 0 0.531980 2.223768 0.800352 18 8 0 2.673889 -0.038892 1.347025 19 8 0 2.837552 -0.001955 -1.197433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315357 0.5884536 0.5242903 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 331.1949048701 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003545 0.001996 -0.006215 Ang= -0.85 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) = 0.298900819199E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0009 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 -0.004745784 0.003271145 -0.000288311 2 6 -0.002924587 -0.004547653 -0.000336317 3 6 -0.000218710 0.000035760 0.000602654 4 6 0.000199426 0.000405148 0.000015207 5 6 0.000243321 -0.000350130 -0.000017066 6 6 -0.000302026 -0.000014921 0.000679525 7 1 0.000025399 0.000071492 -0.000038977 8 1 -0.000030983 0.000003236 -0.000050076 9 1 -0.000019955 -0.000005647 -0.000034799 10 1 -0.000019486 -0.000064632 0.000002590 11 16 -0.100627394 0.009176734 -0.008296153 12 6 0.058985633 0.045993682 0.004999302 13 1 -0.003990931 -0.004375755 -0.001157003 14 1 -0.003654736 -0.003601750 -0.000178844 15 6 0.057197750 -0.053780530 0.004744476 16 1 -0.002087259 0.003542311 -0.001457612 17 1 -0.003076102 0.004912689 0.000288875 18 8 0.002437538 -0.000381178 -0.000209110 19 8 0.002608885 -0.000290004 0.000731637 ------------------------------------------------------------------- Cartesian Forces: Max 0.100627394 RMS 0.019769784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061644479 RMS 0.008368756 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 --- -0.02279 0.00009 0.00457 0.01115 0.01169 Eigenvalues --- 0.01215 0.01241 0.01400 0.01862 0.02306 Eigenvalues --- 0.02463 0.02694 0.02767 0.02954 0.03353 Eigenvalues --- 0.03550 0.03617 0.04102 0.05025 0.05531 Eigenvalues --- 0.05700 0.06125 0.06291 0.07185 0.08867 Eigenvalues --- 0.10912 0.11202 0.11241 0.12161 0.13916 Eigenvalues --- 0.15124 0.15467 0.16480 0.23162 0.25582 Eigenvalues --- 0.25707 0.26214 0.26500 0.27051 0.27180 Eigenvalues --- 0.27794 0.28135 0.39296 0.39588 0.46945 Eigenvalues --- 0.49371 0.51382 0.52619 0.53432 0.53975 Eigenvalues --- 0.68321 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 A19 1 0.78397 0.35395 -0.21088 -0.20630 -0.15544 A34 D11 D24 A35 D14 1 -0.13263 0.10031 0.09973 -0.09808 0.09572 RFO step: Lambda0=6.664358898D-02 Lambda=-3.15396624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.04553964 RMS(Int)= 0.00537335 Iteration 2 RMS(Cart)= 0.00733983 RMS(Int)= 0.00092607 Iteration 3 RMS(Cart)= 0.00001824 RMS(Int)= 0.00092600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66891 -0.00317 0.00000 0.00002 0.00029 2.66920 R2 2.67391 -0.00035 0.00000 0.00440 0.00437 2.67827 R3 2.73530 0.00057 0.00000 -0.01279 -0.01279 2.72251 R4 2.67281 -0.00049 0.00000 0.00441 0.00441 2.67722 R5 2.76828 -0.00134 0.00000 -0.00020 0.00017 2.76844 R6 2.62742 0.00031 0.00000 -0.00268 -0.00266 2.62477 R7 2.06064 -0.00007 0.00000 0.00040 0.00040 2.06104 R8 2.64732 0.00055 0.00000 0.00196 0.00200 2.64932 R9 2.05663 0.00002 0.00000 0.00002 0.00002 2.05665 R10 2.62691 0.00026 0.00000 -0.00292 -0.00291 2.62400 R11 2.05683 0.00001 0.00000 -0.00004 -0.00004 2.05679 R12 2.06088 -0.00006 0.00000 0.00040 0.00040 2.06128 R13 4.05868 -0.05760 0.00000 -0.08958 -0.08945 3.96923 R14 4.79891 -0.06164 0.00000 0.25681 0.25634 5.05525 R15 2.68720 0.00073 0.00000 -0.00067 -0.00067 2.68653 R16 2.68864 0.00070 0.00000 0.00032 0.00032 2.68896 R17 2.05216 0.00086 0.00000 0.00502 0.00502 2.05718 R18 2.05174 0.00086 0.00000 0.00413 0.00413 2.05587 R19 2.02291 0.00181 0.00000 -0.00537 -0.00537 2.01755 R20 2.02338 0.00179 0.00000 -0.00464 -0.00464 2.01874 A1 2.07267 0.00115 0.00000 -0.00017 -0.00011 2.07256 A2 2.18900 -0.00686 0.00000 0.00523 0.00491 2.19391 A3 2.02148 0.00571 0.00000 -0.00513 -0.00489 2.01659 A4 2.07111 0.00116 0.00000 -0.00375 -0.00383 2.06728 A5 2.20487 -0.00687 0.00000 0.01494 0.01503 2.21990 A6 2.00716 0.00571 0.00000 -0.01127 -0.01131 1.99585 A7 2.12533 -0.00137 0.00000 0.00351 0.00350 2.12883 A8 2.07503 0.00065 0.00000 -0.00176 -0.00176 2.07326 A9 2.08283 0.00071 0.00000 -0.00175 -0.00175 2.08107 A10 2.08664 0.00023 0.00000 -0.00050 -0.00046 2.08618 A11 2.09923 -0.00009 0.00000 0.00111 0.00109 2.10032 A12 2.09732 -0.00013 0.00000 -0.00061 -0.00063 2.09669 A13 2.08588 0.00022 0.00000 -0.00131 -0.00129 2.08459 A14 2.09749 -0.00012 0.00000 -0.00028 -0.00029 2.09720 A15 2.09982 -0.00009 0.00000 0.00159 0.00158 2.10140 A16 2.12471 -0.00139 0.00000 0.00216 0.00211 2.12682 A17 2.07038 0.00072 0.00000 -0.00290 -0.00287 2.06750 A18 2.08808 0.00067 0.00000 0.00071 0.00073 2.08881 A19 1.44829 0.01363 0.00000 -0.02965 -0.03080 1.41749 A20 1.91624 -0.00211 0.00000 0.00164 0.00171 1.91795 A21 1.89755 -0.00247 0.00000 -0.01295 -0.01256 1.88499 A22 1.92278 -0.00173 0.00000 0.01716 0.01703 1.93981 A23 1.90044 -0.00239 0.00000 -0.00697 -0.00695 1.89349 A24 2.22305 0.00015 0.00000 0.01356 0.01331 2.23636 A25 1.87300 -0.00031 0.00000 0.04149 0.04136 1.91436 A26 2.02649 -0.00198 0.00000 -0.01370 -0.01357 2.01292 A27 2.03458 -0.00128 0.00000 -0.00309 -0.00324 2.03134 A28 1.73649 0.00391 0.00000 -0.00621 -0.00697 1.72953 A29 1.72078 0.00314 0.00000 -0.01595 -0.01500 1.70577 A30 2.00718 -0.00117 0.00000 0.00338 0.00321 2.01039 A31 1.70147 0.00037 0.00000 -0.03961 -0.03984 1.66163 A32 2.09416 -0.00017 0.00000 0.02573 0.02003 2.11419 A33 2.08726 -0.00103 0.00000 0.01489 0.01161 2.09887 A34 1.62859 0.00192 0.00000 -0.08052 -0.07997 1.54862 A35 1.66489 0.00309 0.00000 -0.03827 -0.03698 1.62791 A36 2.05574 -0.00053 0.00000 0.01035 0.00510 2.06084 D1 0.00319 -0.00001 0.00000 0.00334 0.00381 0.00700 D2 -3.12718 0.00018 0.00000 0.01211 0.01281 -3.11438 D3 3.13502 -0.00024 0.00000 -0.00545 -0.00452 3.13050 D4 0.00465 -0.00006 0.00000 0.00332 0.00448 0.00912 D5 -0.00802 -0.00010 0.00000 -0.00728 -0.00755 -0.01557 D6 3.13902 -0.00008 0.00000 -0.00261 -0.00263 3.13639 D7 -3.14078 0.00018 0.00000 0.00062 -0.00010 -3.14088 D8 0.00627 0.00020 0.00000 0.00529 0.00481 0.01108 D9 -0.08172 0.00032 0.00000 -0.03559 -0.03469 -0.11641 D10 1.63267 0.00276 0.00000 -0.14845 -0.14927 1.48340 D11 -1.83717 -0.00329 0.00000 0.02965 0.03019 -1.80697 D12 3.05037 0.00007 0.00000 -0.04413 -0.04276 3.00761 D13 -1.51843 0.00251 0.00000 -0.15699 -0.15734 -1.67578 D14 1.29492 -0.00354 0.00000 0.02111 0.02212 1.31704 D15 0.00369 0.00012 0.00000 0.00267 0.00229 0.00598 D16 -3.14116 0.00005 0.00000 -0.00040 -0.00054 3.14149 D17 3.13531 -0.00012 0.00000 -0.00496 -0.00541 3.12990 D18 -0.00954 -0.00019 0.00000 -0.00804 -0.00824 -0.01778 D19 0.09379 -0.00022 0.00000 0.04819 0.04972 0.14351 D20 2.01703 0.00336 0.00000 0.05998 0.06029 2.07731 D21 -1.81429 -0.00322 0.00000 0.04281 0.04324 -1.77105 D22 -3.03694 -0.00002 0.00000 0.05665 0.05837 -2.97857 D23 -1.11370 0.00356 0.00000 0.06844 0.06893 -1.04477 D24 1.33816 -0.00302 0.00000 0.05127 0.05189 1.39005 D25 -0.00593 -0.00011 0.00000 -0.00496 -0.00492 -0.01085 D26 3.13599 -0.00009 0.00000 -0.00507 -0.00494 3.13105 D27 3.13894 -0.00004 0.00000 -0.00187 -0.00208 3.13686 D28 -0.00233 -0.00002 0.00000 -0.00198 -0.00209 -0.00442 D29 0.00113 -0.00001 0.00000 0.00107 0.00125 0.00238 D30 -3.14123 0.00004 0.00000 0.00023 0.00024 -3.14099 D31 -3.14079 -0.00003 0.00000 0.00118 0.00127 -3.13952 D32 0.00004 0.00001 0.00000 0.00034 0.00026 0.00030 D33 0.00587 0.00011 0.00000 0.00508 0.00500 0.01087 D34 -3.14122 0.00008 0.00000 0.00035 0.00002 -3.14121 D35 -3.13495 0.00007 0.00000 0.00592 0.00601 -3.12894 D36 0.00114 0.00004 0.00000 0.00119 0.00103 0.00217 D37 -0.09566 -0.00078 0.00000 -0.04442 -0.04414 -0.13981 D38 -2.21274 -0.00027 0.00000 -0.04222 -0.04176 -2.25449 D39 2.02315 -0.00088 0.00000 -0.03992 -0.03952 1.98363 D40 1.80600 0.00200 0.00000 -0.03623 -0.03635 1.76965 D41 -0.31107 0.00252 0.00000 -0.03402 -0.03396 -0.34503 D42 -2.35837 0.00190 0.00000 -0.03172 -0.03172 -2.39009 D43 -1.97392 -0.00263 0.00000 -0.02795 -0.02798 -2.00190 D44 2.19219 -0.00211 0.00000 -0.02575 -0.02559 2.16660 D45 0.14489 -0.00273 0.00000 -0.02345 -0.02335 0.12154 D46 0.09492 0.00072 0.00000 0.04332 0.04294 0.13786 D47 -2.01401 0.00048 0.00000 0.03798 0.03739 -1.97662 D48 2.20401 0.00039 0.00000 0.04312 0.04215 2.24616 D49 -1.79974 -0.00175 0.00000 0.05195 0.05229 -1.74744 D50 2.37451 -0.00199 0.00000 0.04661 0.04675 2.42126 D51 0.30935 -0.00209 0.00000 0.05176 0.05150 0.36086 D52 1.97007 0.00252 0.00000 0.02029 0.02037 1.99044 D53 -0.13887 0.00228 0.00000 0.01495 0.01483 -0.12404 D54 -2.20403 0.00218 0.00000 0.02009 0.01958 -2.18445 Item Value Threshold Converged? Maximum Force 0.061644 0.000450 NO RMS Force 0.008369 0.000300 NO Maximum Displacement 0.182611 0.001800 NO RMS Displacement 0.049503 0.001200 NO Predicted change in Energy= 1.213012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732935 0.473634 -0.062563 2 6 0 -3.644183 -0.936048 -0.058416 3 6 0 -4.843206 -1.687505 0.010603 4 6 0 -6.090463 -1.078861 0.066557 5 6 0 -6.177045 0.320423 0.068229 6 6 0 -5.013616 1.076241 0.010994 7 1 0 -4.781191 -2.776391 0.014054 8 1 0 -6.995201 -1.682267 0.109140 9 1 0 -7.149072 0.808117 0.112385 10 1 0 -5.076368 2.165217 0.012439 11 16 0 -0.743747 -0.506366 0.125571 12 6 0 -2.424446 -1.746673 -0.095057 13 1 0 -2.271851 -2.397661 0.764017 14 1 0 -2.160936 -2.180504 -1.057306 15 6 0 -2.619199 1.386004 -0.115035 16 1 0 -2.180637 1.668746 -1.046472 17 1 0 -2.301633 1.899015 0.766539 18 8 0 -0.259137 -0.581322 1.459970 19 8 0 0.002913 -0.558149 -1.084620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412479 0.000000 3 C 2.430756 1.416724 0.000000 4 C 2.825748 2.453629 1.388966 0.000000 5 C 2.452397 2.830220 2.411270 1.401962 0.000000 6 C 1.417282 2.435050 2.768995 2.409804 1.388562 7 H 3.415753 2.164463 1.090656 2.144424 3.397293 8 H 3.914047 3.437184 2.154256 1.088330 2.163751 9 H 3.436928 3.918613 3.399339 2.164126 1.088408 10 H 2.161456 3.416726 3.859771 3.399318 2.148922 11 S 3.151356 2.937858 4.267771 5.377602 5.496143 12 C 2.577394 1.464996 2.421789 3.729848 4.287370 13 H 3.326009 2.167027 2.771971 4.099693 4.808601 14 H 3.241164 2.178640 2.928831 4.232950 4.863188 15 C 1.440688 2.538843 3.795847 4.261245 3.718510 16 H 2.192259 3.146931 4.412607 4.906620 4.362546 17 H 2.183517 3.243544 4.460287 4.869595 4.242452 18 O 3.936790 3.726911 4.933356 6.016104 6.145870 19 O 4.008209 3.807521 5.095079 6.222988 6.347663 6 7 8 9 10 6 C 0.000000 7 H 3.859638 0.000000 8 H 3.397893 2.471434 0.000000 9 H 2.154610 4.297118 2.495134 0.000000 10 H 1.090783 4.950416 4.300511 2.479478 0.000000 11 S 4.555168 4.633185 6.361107 6.538825 5.091342 12 C 3.831956 2.574193 4.575766 5.375134 4.727275 13 H 4.489133 2.646256 4.821897 5.872727 5.408331 14 H 4.459309 2.892858 4.997895 5.931402 5.341291 15 C 2.417658 4.692164 5.349199 4.572245 2.580911 16 H 3.081406 5.258026 5.978691 5.173875 3.122985 17 H 2.933028 5.345453 5.940314 5.011551 2.887678 18 O 5.239477 5.230485 6.957829 7.156657 5.731016 19 O 5.388614 5.386588 7.187649 7.379051 5.866802 11 12 13 14 15 11 S 0.000000 12 C 2.100426 0.000000 13 H 2.513903 1.088614 0.000000 14 H 2.492059 1.087919 1.837573 0.000000 15 C 2.675122 3.138788 3.899937 3.717238 0.000000 16 H 2.858225 3.553832 4.452175 3.849316 1.067640 17 H 2.936616 3.748129 4.296780 4.470870 1.068270 18 O 1.421649 2.909419 2.799010 3.537075 3.452666 19 O 1.422935 2.878176 3.460609 2.704630 3.405187 16 17 18 19 16 H 0.000000 17 H 1.831576 0.000000 18 O 3.877785 3.287052 0.000000 19 O 3.119039 3.843876 2.558153 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 -0.895155 0.797229 -0.075120 2 6 0 -0.722927 -0.604460 -0.101596 3 6 0 -1.874175 -1.427245 -0.032617 4 6 0 -3.154397 -0.895231 0.052357 5 6 0 -3.323759 0.496094 0.084405 6 6 0 -2.208128 1.320874 0.027762 7 1 0 -1.747665 -2.510352 -0.052735 8 1 0 -4.021065 -1.552195 0.094152 9 1 0 -4.322262 0.924030 0.151455 10 1 0 -2.335310 2.403929 0.052786 11 16 0 2.149265 -0.006539 0.053371 12 6 0 0.542078 -1.340083 -0.171124 13 1 0 0.745274 -1.997947 0.672088 14 1 0 0.817059 -1.738032 -1.145593 15 6 0 0.161662 1.775196 -0.123079 16 1 0 0.569323 2.102212 -1.054061 17 1 0 0.460827 2.288405 0.764794 18 8 0 2.656501 -0.079277 1.379458 19 8 0 2.880298 0.010567 -1.167302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3139850 0.5827412 0.5198111 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 330.7122379831 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006610 0.001424 -0.006820 Ang= -1.10 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) = 0.418070315185E-01 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0012 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 -0.005427265 0.003935137 -0.000572786 2 6 -0.003387621 -0.005395990 -0.000870907 3 6 -0.000413013 0.000021417 0.001091414 4 6 0.000343073 0.000221200 0.000029118 5 6 0.000418959 -0.000105301 -0.000035741 6 6 -0.000665307 -0.000048632 0.001322081 7 1 0.000002889 0.000076617 -0.000061302 8 1 -0.000031718 -0.000008775 -0.000084771 9 1 -0.000023597 0.000003238 -0.000057491 10 1 -0.000014630 -0.000067944 0.000005847 11 16 -0.088913802 0.011815401 -0.010538577 12 6 0.054999581 0.040229618 0.006998004 13 1 -0.004835827 -0.005540259 -0.001952435 14 1 -0.004496991 -0.004101201 -0.000578531 15 6 0.052839364 -0.050538656 0.006591492 16 1 -0.002270213 0.003726730 -0.002521891 17 1 -0.004314057 0.006747993 0.000315742 18 8 0.002849037 -0.000608674 0.000049134 19 8 0.003341138 -0.000361920 0.000871600 ------------------------------------------------------------------- Cartesian Forces: Max 0.088913802 RMS 0.018032280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053524438 RMS 0.007264023 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 --- -0.02969 0.00037 0.00455 0.01112 0.01207 Eigenvalues --- 0.01218 0.01346 0.01401 0.01860 0.02305 Eigenvalues --- 0.02455 0.02692 0.02767 0.02953 0.03338 Eigenvalues --- 0.03558 0.03634 0.04081 0.04990 0.05399 Eigenvalues --- 0.05681 0.06095 0.06286 0.07240 0.08862 Eigenvalues --- 0.10912 0.11201 0.11239 0.12044 0.13852 Eigenvalues --- 0.15123 0.15466 0.16476 0.23131 0.25582 Eigenvalues --- 0.25705 0.26213 0.26498 0.27040 0.27170 Eigenvalues --- 0.27792 0.28135 0.39255 0.39519 0.46894 Eigenvalues --- 0.49371 0.51376 0.52602 0.53430 0.53974 Eigenvalues --- 0.68308 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 A19 1 -0.78083 -0.35485 0.22762 0.22217 0.15796 A34 D24 D21 D51 D49 1 0.13849 -0.09999 -0.09462 -0.08957 -0.08512 RFO step: Lambda0=5.380600232D-02 Lambda=-2.85213142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05546405 RMS(Int)= 0.00533986 Iteration 2 RMS(Cart)= 0.00723160 RMS(Int)= 0.00087046 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00087039 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66920 -0.00187 0.00000 0.00036 0.00064 2.66984 R2 2.67827 -0.00007 0.00000 0.00608 0.00603 2.68430 R3 2.72251 0.00145 0.00000 -0.01088 -0.01089 2.71161 R4 2.67722 -0.00032 0.00000 0.00597 0.00594 2.68316 R5 2.76844 -0.00078 0.00000 -0.00038 0.00007 2.76851 R6 2.62477 0.00012 0.00000 -0.00422 -0.00417 2.62059 R7 2.06104 -0.00008 0.00000 0.00038 0.00038 2.06142 R8 2.64932 0.00061 0.00000 0.00378 0.00386 2.65319 R9 2.05665 0.00003 0.00000 0.00012 0.00012 2.05677 R10 2.62400 0.00002 0.00000 -0.00468 -0.00464 2.61936 R11 2.05679 0.00002 0.00000 0.00000 0.00000 2.05679 R12 2.06128 -0.00007 0.00000 0.00031 0.00031 2.06160 R13 3.96923 -0.04876 0.00000 -0.08310 -0.08285 3.88638 R14 5.05525 -0.05352 0.00000 0.25662 0.25602 5.31127 R15 2.68653 0.00105 0.00000 0.00028 0.00028 2.68681 R16 2.68896 0.00103 0.00000 0.00184 0.00184 2.69080 R17 2.05718 0.00109 0.00000 0.00695 0.00695 2.06414 R18 2.05587 0.00106 0.00000 0.00549 0.00549 2.06136 R19 2.01755 0.00225 0.00000 -0.00011 -0.00011 2.01743 R20 2.01874 0.00222 0.00000 0.00062 0.00062 2.01936 A1 2.07256 0.00082 0.00000 0.00039 0.00048 2.07304 A2 2.19391 -0.00576 0.00000 0.00269 0.00203 2.19594 A3 2.01659 0.00494 0.00000 -0.00326 -0.00275 2.01385 A4 2.06728 0.00094 0.00000 -0.00440 -0.00446 2.06282 A5 2.21990 -0.00598 0.00000 0.01273 0.01261 2.23251 A6 1.99585 0.00504 0.00000 -0.00852 -0.00842 1.98743 A7 2.12883 -0.00119 0.00000 0.00342 0.00337 2.13220 A8 2.07326 0.00059 0.00000 -0.00213 -0.00211 2.07115 A9 2.08107 0.00061 0.00000 -0.00132 -0.00129 2.07978 A10 2.08618 0.00031 0.00000 -0.00005 -0.00001 2.08617 A11 2.10032 -0.00015 0.00000 0.00155 0.00152 2.10184 A12 2.09669 -0.00016 0.00000 -0.00149 -0.00152 2.09518 A13 2.08459 0.00030 0.00000 -0.00112 -0.00109 2.08350 A14 2.09720 -0.00016 0.00000 -0.00108 -0.00110 2.09610 A15 2.10140 -0.00014 0.00000 0.00220 0.00219 2.10358 A16 2.12682 -0.00118 0.00000 0.00160 0.00148 2.12830 A17 2.06750 0.00061 0.00000 -0.00302 -0.00297 2.06454 A18 2.08881 0.00057 0.00000 0.00136 0.00140 2.09021 A19 1.41749 0.01166 0.00000 -0.03585 -0.03716 1.38033 A20 1.91795 -0.00156 0.00000 0.00401 0.00422 1.92217 A21 1.88499 -0.00185 0.00000 -0.01472 -0.01419 1.87080 A22 1.93981 -0.00086 0.00000 0.03256 0.03234 1.97215 A23 1.89349 -0.00185 0.00000 -0.01030 -0.01036 1.88313 A24 2.23636 -0.00066 0.00000 0.00611 0.00566 2.24202 A25 1.91436 -0.00043 0.00000 0.04342 0.04290 1.95726 A26 2.01292 -0.00249 0.00000 -0.02165 -0.02186 1.99106 A27 2.03134 -0.00170 0.00000 -0.00796 -0.00858 2.02276 A28 1.72953 0.00484 0.00000 0.00759 0.00685 1.73638 A29 1.70577 0.00394 0.00000 -0.00184 -0.00046 1.70532 A30 2.01039 -0.00146 0.00000 -0.00456 -0.00494 2.00544 A31 1.66163 0.00040 0.00000 -0.03780 -0.03827 1.62336 A32 2.11419 0.00015 0.00000 0.02080 0.01511 2.12930 A33 2.09887 -0.00102 0.00000 0.00658 0.00520 2.10408 A34 1.54862 0.00219 0.00000 -0.08900 -0.08856 1.46005 A35 1.62791 0.00420 0.00000 -0.00484 -0.00347 1.62443 A36 2.06084 -0.00011 0.00000 -0.00816 -0.01104 2.04980 D1 0.00700 -0.00003 0.00000 0.00493 0.00556 0.01257 D2 -3.11438 0.00021 0.00000 0.01785 0.01881 -3.09557 D3 3.13050 -0.00035 0.00000 -0.00796 -0.00670 3.12381 D4 0.00912 -0.00011 0.00000 0.00495 0.00655 0.01567 D5 -0.01557 -0.00014 0.00000 -0.01097 -0.01133 -0.02690 D6 3.13639 -0.00010 0.00000 -0.00382 -0.00386 3.13253 D7 -3.14088 0.00026 0.00000 0.00058 -0.00037 -3.14125 D8 0.01108 0.00029 0.00000 0.00773 0.00710 0.01818 D9 -0.11641 0.00031 0.00000 -0.04528 -0.04408 -0.16049 D10 1.48340 0.00314 0.00000 -0.17038 -0.17087 1.31253 D11 -1.80697 -0.00467 0.00000 -0.01806 -0.01785 -1.82482 D12 3.00761 -0.00003 0.00000 -0.05777 -0.05595 2.95165 D13 -1.67578 0.00280 0.00000 -0.18288 -0.18274 -1.85851 D14 1.31704 -0.00502 0.00000 -0.03056 -0.02972 1.28732 D15 0.00598 0.00018 0.00000 0.00412 0.00362 0.00960 D16 3.14149 0.00007 0.00000 -0.00071 -0.00087 3.14061 D17 3.12990 -0.00015 0.00000 -0.00694 -0.00757 3.12233 D18 -0.01778 -0.00026 0.00000 -0.01177 -0.01206 -0.02985 D19 0.14351 -0.00008 0.00000 0.06766 0.06963 0.21314 D20 2.07731 0.00425 0.00000 0.09279 0.09292 2.17023 D21 -1.77105 -0.00377 0.00000 0.04596 0.04672 -1.72433 D22 -2.97857 0.00019 0.00000 0.08010 0.08237 -2.89621 D23 -1.04477 0.00452 0.00000 0.10522 0.10566 -0.93911 D24 1.39005 -0.00350 0.00000 0.05839 0.05946 1.44951 D25 -0.01085 -0.00016 0.00000 -0.00748 -0.00743 -0.01828 D26 3.13105 -0.00014 0.00000 -0.00783 -0.00766 3.12339 D27 3.13686 -0.00005 0.00000 -0.00263 -0.00292 3.13394 D28 -0.00442 -0.00003 0.00000 -0.00298 -0.00315 -0.00757 D29 0.00238 -0.00002 0.00000 0.00152 0.00176 0.00414 D30 -3.14099 0.00004 0.00000 0.00020 0.00022 -3.14077 D31 -3.13952 -0.00004 0.00000 0.00187 0.00199 -3.13753 D32 0.00030 0.00002 0.00000 0.00055 0.00045 0.00074 D33 0.01087 0.00016 0.00000 0.00773 0.00763 0.01850 D34 -3.14121 0.00012 0.00000 0.00046 0.00002 -3.14118 D35 -3.12894 0.00010 0.00000 0.00905 0.00918 -3.11976 D36 0.00217 0.00007 0.00000 0.00179 0.00157 0.00374 D37 -0.13981 -0.00114 0.00000 -0.05924 -0.05896 -0.19877 D38 -2.25449 -0.00062 0.00000 -0.05606 -0.05561 -2.31010 D39 1.98363 -0.00123 0.00000 -0.05264 -0.05197 1.93167 D40 1.76965 0.00185 0.00000 -0.03654 -0.03677 1.73288 D41 -0.34503 0.00236 0.00000 -0.03337 -0.03342 -0.37845 D42 -2.39009 0.00175 0.00000 -0.02994 -0.02978 -2.41987 D43 -2.00190 -0.00272 0.00000 -0.03882 -0.03891 -2.04081 D44 2.16660 -0.00221 0.00000 -0.03565 -0.03556 2.13105 D45 0.12154 -0.00282 0.00000 -0.03223 -0.03191 0.08963 D46 0.13786 0.00102 0.00000 0.05692 0.05645 0.19431 D47 -1.97662 0.00066 0.00000 0.04541 0.04380 -1.93282 D48 2.24616 0.00062 0.00000 0.05832 0.05718 2.30334 D49 -1.74744 -0.00149 0.00000 0.06659 0.06735 -1.68009 D50 2.42126 -0.00186 0.00000 0.05508 0.05470 2.47596 D51 0.36086 -0.00189 0.00000 0.06800 0.06808 0.42894 D52 1.99044 0.00273 0.00000 0.03115 0.03149 2.02193 D53 -0.12404 0.00236 0.00000 0.01964 0.01884 -0.10520 D54 -2.18445 0.00233 0.00000 0.03256 0.03222 -2.15222 Item Value Threshold Converged? Maximum Force 0.053524 0.000450 NO RMS Force 0.007264 0.000300 NO Maximum Displacement 0.211519 0.001800 NO RMS Displacement 0.059086 0.001200 NO Predicted change in Energy= 9.492432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749354 0.506642 -0.094835 2 6 0 -3.633209 -0.901368 -0.086479 3 6 0 -4.821425 -1.671820 0.016355 4 6 0 -6.076136 -1.086664 0.096284 5 6 0 -6.188123 0.312868 0.098208 6 6 0 -5.041253 1.086861 0.015074 7 1 0 -4.740859 -2.759679 0.022587 8 1 0 -6.969794 -1.704930 0.157292 9 1 0 -7.168247 0.781907 0.161378 10 1 0 -5.120961 2.174894 0.016445 11 16 0 -0.724091 -0.567169 0.182697 12 6 0 -2.408468 -1.703919 -0.133876 13 1 0 -2.306583 -2.410779 0.692608 14 1 0 -2.135892 -2.099779 -1.113108 15 6 0 -2.660920 1.438579 -0.171081 16 1 0 -2.134785 1.620637 -1.081996 17 1 0 -2.344953 1.976942 0.696231 18 8 0 -0.295159 -0.693253 1.532373 19 8 0 0.058261 -0.634321 -1.005130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412817 0.000000 3 C 2.430513 1.419868 0.000000 4 C 2.826494 2.456752 1.386758 0.000000 5 C 2.454060 2.834795 2.411131 1.404006 0.000000 6 C 1.420472 2.438433 2.767426 2.408690 1.386105 7 H 3.415512 2.166126 1.090856 2.141816 3.397180 8 H 3.914825 3.440630 2.153242 1.088393 2.164720 9 H 3.439512 3.923180 3.398438 2.165294 1.088407 10 H 2.162581 3.418682 3.858359 3.399484 2.147711 11 S 3.222159 2.940598 4.246889 5.377893 5.535093 12 C 2.585745 1.465034 2.417842 3.726361 4.290348 13 H 3.348581 2.155281 2.706992 4.039606 4.778903 14 H 3.230104 2.175343 2.944643 4.244356 4.869161 15 C 1.434925 2.535322 3.791767 4.255824 3.712264 16 H 2.195974 3.097876 4.389154 4.924639 4.419580 17 H 2.181722 3.249140 4.461907 4.864910 4.230453 18 O 4.002376 3.715720 4.872678 5.969659 6.147856 19 O 4.077789 3.813422 5.092265 6.248884 6.413410 6 7 8 9 10 6 C 0.000000 7 H 3.858259 0.000000 8 H 3.396115 2.469573 0.000000 9 H 2.153719 4.295847 2.494746 0.000000 10 H 1.090949 4.949194 4.300123 2.480484 0.000000 11 S 4.626209 4.578992 6.348540 6.583890 5.184498 12 C 3.839557 2.564987 4.570610 5.377918 4.735547 13 H 4.491209 2.548796 4.746612 5.840481 5.422759 14 H 4.457421 2.917384 5.013625 5.937426 5.334731 15 C 2.413368 4.689246 5.343770 4.567028 2.574709 16 H 3.152148 5.215255 5.997711 5.252160 3.229709 17 H 2.919975 5.350677 5.935975 4.997834 2.864876 18 O 5.291164 5.129700 6.889492 7.162057 5.814866 19 O 5.477986 5.348355 7.203540 7.455793 5.979937 11 12 13 14 15 11 S 0.000000 12 C 2.056586 0.000000 13 H 2.482577 1.092294 0.000000 14 H 2.453810 1.090825 1.840236 0.000000 15 C 2.810604 3.152841 3.960943 3.699060 0.000000 16 H 2.894132 3.467924 4.408065 3.720545 1.067580 17 H 3.059970 3.773837 4.387890 4.465095 1.068598 18 O 1.421796 2.874701 2.775054 3.516416 3.611549 19 O 1.423909 2.826282 3.410367 2.640744 3.519446 16 17 18 19 16 H 0.000000 17 H 1.825710 0.000000 18 O 3.946293 3.468534 0.000000 19 O 3.146457 3.935577 2.562674 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 -0.937911 0.826490 -0.099928 2 6 0 -0.706644 -0.566259 -0.152994 3 6 0 -1.825303 -1.435913 -0.061730 4 6 0 -3.121773 -0.960299 0.064979 5 6 0 -3.347986 0.423935 0.127883 6 6 0 -2.270398 1.292896 0.057179 7 1 0 -1.655764 -2.512731 -0.102791 8 1 0 -3.960283 -1.652349 0.115666 9 1 0 -4.361692 0.807324 0.228098 10 1 0 -2.438937 2.369650 0.105828 11 16 0 2.170342 -0.003707 0.078531 12 6 0 0.578462 -1.262141 -0.255839 13 1 0 0.755337 -1.991085 0.538178 14 1 0 0.861831 -1.594050 -1.255558 15 6 0 0.068655 1.847610 -0.156059 16 1 0 0.558765 2.109368 -1.067652 17 1 0 0.357681 2.374648 0.727454 18 8 0 2.636547 -0.148505 1.413893 19 8 0 2.930325 0.042332 -1.124724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2915472 0.5770195 0.5153312 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 330.1906312507 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.011692 0.001697 -0.006943 Ang= -1.57 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) = 0.511516250175E-01 A.U. after 19 cycles NFock= 18 Conv=0.76D-08 -V/T= 1.0015 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 -0.003382551 0.005599286 -0.001118020 2 6 -0.002616166 -0.005926587 -0.001734496 3 6 -0.001198084 -0.000094231 0.001948495 4 6 0.000816261 -0.000577561 0.000030709 5 6 0.000886116 0.000871307 -0.000094914 6 6 -0.001847839 -0.000046573 0.002459047 7 1 -0.000033946 0.000071772 -0.000086352 8 1 -0.000039142 -0.000015183 -0.000139185 9 1 -0.000034707 0.000003966 -0.000087970 10 1 0.000008188 -0.000061871 0.000010257 11 16 -0.074902929 0.012972913 -0.012424320 12 6 0.046534180 0.032892362 0.008664673 13 1 -0.004592457 -0.005924506 -0.003038415 14 1 -0.004102296 -0.003405323 -0.000839153 15 6 0.046275252 -0.046288216 0.008684524 16 1 -0.002112816 0.002630641 -0.002917320 17 1 -0.006024385 0.008267868 -0.000720040 18 8 0.002700578 -0.000743564 0.000358678 19 8 0.003666744 -0.000226503 0.001043802 ------------------------------------------------------------------- Cartesian Forces: Max 0.074902929 RMS 0.015651605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044913160 RMS 0.006085483 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 --- -0.03265 -0.00052 0.00452 0.01091 0.01195 Eigenvalues --- 0.01217 0.01396 0.01542 0.01858 0.02305 Eigenvalues --- 0.02443 0.02691 0.02767 0.02953 0.03317 Eigenvalues --- 0.03547 0.03653 0.04051 0.04936 0.05272 Eigenvalues --- 0.05661 0.06052 0.06270 0.07245 0.08853 Eigenvalues --- 0.10912 0.11198 0.11234 0.11911 0.13739 Eigenvalues --- 0.15120 0.15464 0.16466 0.23086 0.25581 Eigenvalues --- 0.25702 0.26211 0.26497 0.27034 0.27163 Eigenvalues --- 0.27792 0.28135 0.39168 0.39421 0.46818 Eigenvalues --- 0.49371 0.51371 0.52577 0.53426 0.53972 Eigenvalues --- 0.68288 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 A19 1 -0.76211 -0.36633 0.24411 0.23878 0.15850 A34 D24 D21 D51 D49 1 0.14635 -0.11332 -0.10726 -0.09528 -0.09295 RFO step: Lambda0=4.094070188D-02 Lambda=-2.74202135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.07351800 RMS(Int)= 0.00548226 Iteration 2 RMS(Cart)= 0.00563848 RMS(Int)= 0.00109073 Iteration 3 RMS(Cart)= 0.00004572 RMS(Int)= 0.00108981 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00108981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66984 -0.00048 0.00000 -0.00010 0.00007 2.66990 R2 2.68430 0.00082 0.00000 0.01374 0.01363 2.69793 R3 2.71161 0.00001 0.00000 -0.01660 -0.01671 2.69490 R4 2.68316 0.00028 0.00000 0.01159 0.01150 2.69466 R5 2.76851 -0.00094 0.00000 -0.00647 -0.00590 2.76261 R6 2.62059 -0.00038 0.00000 -0.00966 -0.00957 2.61103 R7 2.06142 -0.00007 0.00000 0.00039 0.00039 2.06181 R8 2.65319 0.00118 0.00000 0.01023 0.01044 2.66363 R9 2.05677 0.00003 0.00000 0.00023 0.00023 2.05700 R10 2.61936 -0.00063 0.00000 -0.01097 -0.01087 2.60849 R11 2.05679 0.00003 0.00000 0.00015 0.00015 2.05694 R12 2.06160 -0.00006 0.00000 0.00025 0.00025 2.06185 R13 3.88638 -0.03948 0.00000 -0.05373 -0.05317 3.83321 R14 5.31127 -0.04491 0.00000 0.24103 0.24025 5.55152 R15 2.68681 0.00122 0.00000 0.00133 0.00133 2.68814 R16 2.69080 0.00115 0.00000 0.00373 0.00373 2.69452 R17 2.06414 0.00111 0.00000 0.00781 0.00781 2.07195 R18 2.06136 0.00096 0.00000 0.00516 0.00516 2.06653 R19 2.01743 0.00190 0.00000 0.00453 0.00453 2.02196 R20 2.01936 0.00180 0.00000 0.00480 0.00480 2.02416 A1 2.07304 0.00038 0.00000 -0.00091 -0.00070 2.07234 A2 2.19594 -0.00430 0.00000 0.00232 0.00072 2.19666 A3 2.01385 0.00391 0.00000 -0.00186 -0.00057 2.01327 A4 2.06282 0.00072 0.00000 -0.00418 -0.00414 2.05867 A5 2.23251 -0.00512 0.00000 0.00739 0.00662 2.23913 A6 1.98743 0.00439 0.00000 -0.00372 -0.00316 1.98427 A7 2.13220 -0.00102 0.00000 0.00311 0.00290 2.13510 A8 2.07115 0.00053 0.00000 -0.00395 -0.00386 2.06729 A9 2.07978 0.00049 0.00000 0.00077 0.00087 2.08066 A10 2.08617 0.00043 0.00000 0.00049 0.00055 2.08672 A11 2.10184 -0.00021 0.00000 0.00354 0.00350 2.10534 A12 2.09518 -0.00022 0.00000 -0.00402 -0.00406 2.09112 A13 2.08350 0.00043 0.00000 -0.00050 -0.00043 2.08307 A14 2.09610 -0.00022 0.00000 -0.00384 -0.00388 2.09222 A15 2.10358 -0.00020 0.00000 0.00434 0.00430 2.10788 A16 2.12830 -0.00094 0.00000 0.00158 0.00126 2.12956 A17 2.06454 0.00047 0.00000 -0.00533 -0.00519 2.05935 A18 2.09021 0.00048 0.00000 0.00359 0.00370 2.09392 A19 1.38033 0.00937 0.00000 -0.04456 -0.04628 1.33405 A20 1.92217 -0.00109 0.00000 0.00865 0.00925 1.93143 A21 1.87080 -0.00121 0.00000 -0.01732 -0.01685 1.85395 A22 1.97215 -0.00008 0.00000 0.05348 0.05310 2.02525 A23 1.88313 -0.00150 0.00000 -0.02121 -0.02132 1.86180 A24 2.24202 -0.00113 0.00000 -0.00054 -0.00117 2.24085 A25 1.95726 -0.00068 0.00000 0.03901 0.03752 1.99477 A26 1.99106 -0.00246 0.00000 -0.02163 -0.02151 1.96955 A27 2.02276 -0.00160 0.00000 -0.00302 -0.00350 2.01927 A28 1.73638 0.00491 0.00000 0.01062 0.00983 1.74621 A29 1.70532 0.00383 0.00000 -0.00276 -0.00089 1.70443 A30 2.00544 -0.00176 0.00000 -0.01052 -0.01093 1.99452 A31 1.62336 0.00046 0.00000 -0.03428 -0.03500 1.58836 A32 2.12930 0.00054 0.00000 0.01715 0.01068 2.13999 A33 2.10408 -0.00102 0.00000 0.00066 0.00119 2.10527 A34 1.46005 0.00194 0.00000 -0.11099 -0.11046 1.34959 A35 1.62443 0.00533 0.00000 0.05229 0.05371 1.67814 A36 2.04980 0.00050 0.00000 -0.01820 -0.01737 2.03243 D1 0.01257 -0.00007 0.00000 0.00589 0.00673 0.01929 D2 -3.09557 0.00023 0.00000 0.02611 0.02741 -3.06816 D3 3.12381 -0.00046 0.00000 -0.01283 -0.01116 3.11265 D4 0.01567 -0.00016 0.00000 0.00739 0.00952 0.02519 D5 -0.02690 -0.00017 0.00000 -0.01580 -0.01631 -0.04321 D6 3.13253 -0.00012 0.00000 -0.00515 -0.00524 3.12729 D7 -3.14125 0.00032 0.00000 0.00093 -0.00029 -3.14154 D8 0.01818 0.00037 0.00000 0.01158 0.01078 0.02896 D9 -0.16049 0.00019 0.00000 -0.06300 -0.06149 -0.22199 D10 1.31253 0.00276 0.00000 -0.21536 -0.21564 1.09689 D11 -1.82482 -0.00620 0.00000 -0.10356 -0.10329 -1.92811 D12 2.95165 -0.00024 0.00000 -0.08115 -0.07885 2.87280 D13 -1.85851 0.00233 0.00000 -0.23351 -0.23300 -2.09151 D14 1.28732 -0.00663 0.00000 -0.12171 -0.12065 1.16668 D15 0.00960 0.00027 0.00000 0.00758 0.00694 0.01654 D16 3.14061 0.00009 0.00000 -0.00041 -0.00059 3.14002 D17 3.12233 -0.00016 0.00000 -0.00965 -0.01059 3.11173 D18 -0.02985 -0.00034 0.00000 -0.01764 -0.01812 -0.04796 D19 0.21314 0.00023 0.00000 0.10012 0.10256 0.31570 D20 2.17023 0.00444 0.00000 0.12534 0.12552 2.29576 D21 -1.72433 -0.00319 0.00000 0.07914 0.08008 -1.64424 D22 -2.89621 0.00057 0.00000 0.11963 0.12254 -2.77367 D23 -0.93911 0.00479 0.00000 0.14485 0.14550 -0.79361 D24 1.44951 -0.00285 0.00000 0.09865 0.10006 1.54957 D25 -0.01828 -0.00022 0.00000 -0.01168 -0.01165 -0.02993 D26 3.12339 -0.00021 0.00000 -0.01257 -0.01235 3.11104 D27 3.13394 -0.00004 0.00000 -0.00362 -0.00404 3.12990 D28 -0.00757 -0.00004 0.00000 -0.00451 -0.00474 -0.01231 D29 0.00414 -0.00003 0.00000 0.00182 0.00214 0.00629 D30 -3.14077 0.00004 0.00000 0.00005 0.00010 -3.14067 D31 -3.13753 -0.00004 0.00000 0.00270 0.00284 -3.13470 D32 0.00074 0.00004 0.00000 0.00094 0.00079 0.00154 D33 0.01850 0.00022 0.00000 0.01193 0.01183 0.03034 D34 -3.14118 0.00017 0.00000 0.00104 0.00046 -3.14072 D35 -3.11976 0.00015 0.00000 0.01372 0.01391 -3.10585 D36 0.00374 0.00009 0.00000 0.00283 0.00254 0.00628 D37 -0.19877 -0.00154 0.00000 -0.08477 -0.08437 -0.28314 D38 -2.31010 -0.00119 0.00000 -0.08280 -0.08207 -2.39217 D39 1.93167 -0.00151 0.00000 -0.07365 -0.07279 1.85888 D40 1.73288 0.00144 0.00000 -0.04250 -0.04283 1.69005 D41 -0.37845 0.00179 0.00000 -0.04053 -0.04052 -0.41898 D42 -2.41987 0.00147 0.00000 -0.03139 -0.03124 -2.45111 D43 -2.04081 -0.00260 0.00000 -0.05249 -0.05260 -2.09341 D44 2.13105 -0.00225 0.00000 -0.05052 -0.05030 2.08074 D45 0.08963 -0.00257 0.00000 -0.04138 -0.04102 0.04861 D46 0.19431 0.00138 0.00000 0.08031 0.07966 0.27396 D47 -1.93282 0.00090 0.00000 0.05889 0.05536 -1.87745 D48 2.30334 0.00090 0.00000 0.08264 0.08162 2.38496 D49 -1.68009 -0.00104 0.00000 0.09171 0.09309 -1.58700 D50 2.47596 -0.00152 0.00000 0.07029 0.06880 2.54476 D51 0.42894 -0.00152 0.00000 0.09404 0.09505 0.52399 D52 2.02193 0.00293 0.00000 0.05181 0.05260 2.07453 D53 -0.10520 0.00244 0.00000 0.03039 0.02831 -0.07689 D54 -2.15222 0.00245 0.00000 0.05414 0.05456 -2.09766 Item Value Threshold Converged? Maximum Force 0.044913 0.000450 NO RMS Force 0.006085 0.000300 NO Maximum Displacement 0.244624 0.001800 NO RMS Displacement 0.076895 0.001200 NO Predicted change in Energy= 5.191126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762475 0.533972 -0.140864 2 6 0 -3.623076 -0.871921 -0.127443 3 6 0 -4.802196 -1.659104 0.025424 4 6 0 -6.058076 -1.094416 0.139324 5 6 0 -6.192012 0.308735 0.141575 6 6 0 -5.064621 1.096209 0.022193 7 1 0 -4.704017 -2.745696 0.035387 8 1 0 -6.942731 -1.722626 0.226537 9 1 0 -7.178853 0.759048 0.231904 10 1 0 -5.156486 2.183417 0.023568 11 16 0 -0.711795 -0.623381 0.265411 12 6 0 -2.394062 -1.661059 -0.190445 13 1 0 -2.350404 -2.442977 0.576925 14 1 0 -2.094470 -1.993190 -1.188345 15 6 0 -2.699082 1.477899 -0.249965 16 1 0 -2.066422 1.536887 -1.110844 17 1 0 -2.430821 2.096232 0.582522 18 8 0 -0.352654 -0.822702 1.627321 19 8 0 0.122302 -0.689677 -0.889156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412851 0.000000 3 C 2.432746 1.425955 0.000000 4 C 2.828416 2.459653 1.381695 0.000000 5 C 2.456247 2.840026 2.411943 1.409530 0.000000 6 C 1.427684 2.444172 2.767783 2.408217 1.380354 7 H 3.416693 2.169327 1.091064 2.137991 3.399258 8 H 3.916790 3.445157 2.150900 1.088516 2.167308 9 H 3.444017 3.928453 3.396851 2.167958 1.088484 10 H 2.165865 3.421877 3.858820 3.401537 2.144918 11 S 3.288035 2.948163 4.226310 5.368473 5.560301 12 C 2.587117 1.461911 2.417790 3.722208 4.291240 13 H 3.372149 2.141038 2.632469 3.969502 4.745461 14 H 3.204060 2.172416 2.986071 4.275590 4.884402 15 C 1.426081 2.527930 3.786781 4.248669 3.704161 16 H 2.196200 3.031931 4.357742 4.941657 4.483013 17 H 2.176522 3.276501 4.476195 4.851148 4.187617 18 O 4.073564 3.711777 4.802506 5.902526 6.130717 19 O 4.141105 3.826392 5.101658 6.278428 6.475321 6 7 8 9 10 6 C 0.000000 7 H 3.858814 0.000000 8 H 3.393358 2.468816 0.000000 9 H 2.151194 4.294959 2.492888 0.000000 10 H 1.091083 4.949851 4.299888 2.482377 0.000000 11 S 4.686495 4.527137 6.327275 6.613250 5.262308 12 C 3.844427 2.561899 4.568156 5.378617 4.738859 13 H 4.494501 2.434008 4.661667 5.803958 5.439101 14 H 4.453266 2.978845 5.057739 5.953391 5.318714 15 C 2.411541 4.684010 5.336569 4.562597 2.571266 16 H 3.235300 5.158611 6.015929 5.342748 3.354607 17 H 2.872441 5.376899 5.921801 4.945180 2.783753 18 O 5.334912 5.016624 6.797144 7.144657 5.889447 19 O 5.560945 5.326851 7.226786 7.527446 6.078925 11 12 13 14 15 11 S 0.000000 12 C 2.028449 0.000000 13 H 2.468402 1.096430 0.000000 14 H 2.429316 1.093558 1.839561 0.000000 15 C 2.937737 3.154304 4.022262 3.646172 0.000000 16 H 2.897559 3.343851 4.332265 3.531038 1.069977 17 H 3.232940 3.836152 4.539924 4.469057 1.071137 18 O 1.422502 2.859102 2.778422 3.511687 3.784534 19 O 1.425881 2.786371 3.367154 2.588964 3.614852 16 17 18 19 16 H 0.000000 17 H 1.820204 0.000000 18 O 4.000276 3.732367 0.000000 19 O 3.130054 4.055313 2.564359 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 -0.978100 0.854728 -0.129649 2 6 0 -0.693636 -0.525678 -0.228176 3 6 0 -1.779665 -1.442083 -0.109464 4 6 0 -3.083089 -1.023139 0.076691 5 6 0 -3.361350 0.353957 0.190501 6 6 0 -2.325739 1.262698 0.106380 7 1 0 -1.569325 -2.509955 -0.185802 8 1 0 -3.894861 -1.745938 0.135461 9 1 0 -4.386207 0.689632 0.338114 10 1 0 -2.529514 2.331003 0.193921 11 16 0 2.187086 -0.001251 0.115454 12 6 0 0.607881 -1.173818 -0.380331 13 1 0 0.756001 -2.001725 0.323080 14 1 0 0.909116 -1.397237 -1.407566 15 6 0 -0.021980 1.911092 -0.189951 16 1 0 0.574159 2.100459 -1.058057 17 1 0 0.206569 2.490559 0.681438 18 8 0 2.607013 -0.262425 1.449231 19 8 0 2.987331 0.107010 -1.059715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2601252 0.5722764 0.5117893 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 329.6793886634 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.019448 0.002189 -0.006497 Ang= -2.36 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) = 0.559812434266E-01 A.U. after 20 cycles NFock= 19 Conv=0.30D-08 -V/T= 1.0016 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 0.002650309 0.010438581 -0.002431204 2 6 0.001151409 -0.008504483 -0.003207407 3 6 -0.003195729 -0.000482718 0.003655523 4 6 0.001943112 -0.002654700 -0.000012152 5 6 0.001814344 0.003383009 -0.000270345 6 6 -0.004769618 0.000119521 0.004497139 7 1 -0.000023109 0.000054594 -0.000113478 8 1 -0.000085277 -0.000007004 -0.000219789 9 1 -0.000062765 -0.000019007 -0.000112547 10 1 0.000030826 -0.000044303 0.000020662 11 16 -0.056671555 0.012738958 -0.013043910 12 6 0.031608928 0.024328022 0.009205420 13 1 -0.003531486 -0.005699707 -0.004449519 14 1 -0.002447619 -0.001374811 -0.000854542 15 6 0.035311630 -0.041451734 0.011091276 16 1 -0.001111515 0.000406153 -0.002039129 17 1 -0.007925587 0.009645974 -0.003562296 18 8 0.001860333 -0.000917104 0.000543395 19 8 0.003453371 0.000040760 0.001302904 ------------------------------------------------------------------- Cartesian Forces: Max 0.056671555 RMS 0.012475969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034949526 RMS 0.004795547 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 --- -0.03588 -0.00179 0.00450 0.01061 0.01185 Eigenvalues --- 0.01216 0.01394 0.01740 0.01866 0.02304 Eigenvalues --- 0.02439 0.02689 0.02767 0.02952 0.03289 Eigenvalues --- 0.03529 0.03678 0.04010 0.04864 0.05178 Eigenvalues --- 0.05633 0.05999 0.06244 0.07219 0.08841 Eigenvalues --- 0.10912 0.11193 0.11225 0.11756 0.13516 Eigenvalues --- 0.15115 0.15461 0.16444 0.23037 0.25580 Eigenvalues --- 0.25699 0.26207 0.26495 0.27027 0.27152 Eigenvalues --- 0.27791 0.28135 0.38972 0.39252 0.46700 Eigenvalues --- 0.49371 0.51369 0.52533 0.53417 0.53967 Eigenvalues --- 0.68252 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 A19 1 -0.72860 -0.38084 0.26089 0.25643 0.15581 A34 D24 D21 D51 D49 1 0.15547 -0.13470 -0.12761 -0.10218 -0.10102 RFO step: Lambda0=2.444770388D-02 Lambda=-2.87238739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.09595759 RMS(Int)= 0.01368340 Iteration 2 RMS(Cart)= 0.01471709 RMS(Int)= 0.00169632 Iteration 3 RMS(Cart)= 0.00033125 RMS(Int)= 0.00166370 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00166370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66990 0.00270 0.00000 0.00519 0.00492 2.67482 R2 2.69793 0.00312 0.00000 0.03401 0.03380 2.73173 R3 2.69490 -0.00477 0.00000 -0.04126 -0.04144 2.65346 R4 2.69466 0.00181 0.00000 0.02540 0.02521 2.71988 R5 2.76261 -0.00328 0.00000 -0.02876 -0.02837 2.73424 R6 2.61103 -0.00131 0.00000 -0.02292 -0.02274 2.58829 R7 2.06181 -0.00006 0.00000 0.00047 0.00047 2.06229 R8 2.66363 0.00296 0.00000 0.02699 0.02741 2.69104 R9 2.05700 0.00006 0.00000 0.00045 0.00045 2.05745 R10 2.60849 -0.00195 0.00000 -0.02644 -0.02622 2.58228 R11 2.05694 0.00004 0.00000 0.00048 0.00048 2.05742 R12 2.06185 -0.00005 0.00000 0.00008 0.00008 2.06193 R13 3.83321 -0.02844 0.00000 0.00037 0.00115 3.83437 R14 5.55152 -0.03495 0.00000 0.14658 0.14588 5.69740 R15 2.68814 0.00112 0.00000 0.00227 0.00227 2.69041 R16 2.69452 0.00096 0.00000 0.00568 0.00568 2.70021 R17 2.07195 0.00081 0.00000 0.00709 0.00709 2.07904 R18 2.06653 0.00053 0.00000 0.00261 0.00261 2.06914 R19 2.02196 0.00101 0.00000 0.01007 0.01007 2.03203 R20 2.02416 0.00081 0.00000 0.00927 0.00927 2.03342 A1 2.07234 -0.00032 0.00000 -0.00598 -0.00560 2.06673 A2 2.19666 -0.00239 0.00000 0.00238 -0.00075 2.19591 A3 2.01327 0.00269 0.00000 0.00260 0.00510 2.01838 A4 2.05867 0.00027 0.00000 -0.00339 -0.00308 2.05560 A5 2.23913 -0.00405 0.00000 -0.00733 -0.00975 2.22937 A6 1.98427 0.00377 0.00000 0.00942 0.01111 1.99539 A7 2.13510 -0.00081 0.00000 0.00251 0.00199 2.13708 A8 2.06729 0.00041 0.00000 -0.00939 -0.00917 2.05812 A9 2.08066 0.00040 0.00000 0.00667 0.00692 2.08758 A10 2.08672 0.00080 0.00000 0.00207 0.00214 2.08886 A11 2.10534 -0.00037 0.00000 0.00828 0.00824 2.11358 A12 2.09112 -0.00044 0.00000 -0.01034 -0.01038 2.08074 A13 2.08307 0.00076 0.00000 0.00169 0.00180 2.08486 A14 2.09222 -0.00042 0.00000 -0.01084 -0.01090 2.08132 A15 2.10788 -0.00034 0.00000 0.00915 0.00910 2.11698 A16 2.12956 -0.00072 0.00000 0.00221 0.00160 2.13116 A17 2.05935 0.00033 0.00000 -0.01138 -0.01110 2.04825 A18 2.09392 0.00039 0.00000 0.00885 0.00909 2.10301 A19 1.33405 0.00668 0.00000 -0.04668 -0.04949 1.28456 A20 1.93143 -0.00069 0.00000 0.01578 0.01741 1.94884 A21 1.85395 -0.00067 0.00000 -0.02300 -0.02329 1.83066 A22 2.02525 0.00064 0.00000 0.07934 0.07893 2.10419 A23 1.86180 -0.00132 0.00000 -0.04183 -0.04182 1.81998 A24 2.24085 -0.00122 0.00000 -0.00691 -0.00764 2.23321 A25 1.99477 -0.00131 0.00000 0.01530 0.01205 2.00683 A26 1.96955 -0.00183 0.00000 -0.00899 -0.00802 1.96153 A27 2.01927 -0.00083 0.00000 0.01955 0.01977 2.03904 A28 1.74621 0.00434 0.00000 0.01104 0.01095 1.75716 A29 1.70443 0.00286 0.00000 -0.02024 -0.01815 1.68628 A30 1.99452 -0.00185 0.00000 -0.01748 -0.01773 1.97678 A31 1.58836 0.00042 0.00000 -0.02408 -0.02530 1.56307 A32 2.13999 0.00098 0.00000 0.01766 0.01019 2.15018 A33 2.10527 -0.00107 0.00000 -0.00197 -0.00251 2.10276 A34 1.34959 0.00104 0.00000 -0.13923 -0.13718 1.21242 A35 1.67814 0.00660 0.00000 0.14667 0.14744 1.82558 A36 2.03243 0.00095 0.00000 -0.01828 -0.01073 2.02170 D1 0.01929 -0.00018 0.00000 0.00197 0.00273 0.02202 D2 -3.06816 0.00019 0.00000 0.03332 0.03438 -3.03378 D3 3.11265 -0.00064 0.00000 -0.02447 -0.02306 3.08958 D4 0.02519 -0.00026 0.00000 0.00688 0.00858 0.03378 D5 -0.04321 -0.00015 0.00000 -0.01833 -0.01887 -0.06208 D6 3.12729 -0.00010 0.00000 -0.00541 -0.00561 3.12168 D7 -3.14154 0.00039 0.00000 0.00535 0.00445 -3.13709 D8 0.02896 0.00044 0.00000 0.01827 0.01771 0.04667 D9 -0.22199 -0.00018 0.00000 -0.08667 -0.08531 -0.30730 D10 1.09689 0.00119 0.00000 -0.27160 -0.27150 0.82539 D11 -1.92811 -0.00803 0.00000 -0.24308 -0.24202 -2.17013 D12 2.87280 -0.00069 0.00000 -0.11253 -0.11073 2.76207 D13 -2.09151 0.00068 0.00000 -0.29746 -0.29692 -2.38843 D14 1.16668 -0.00854 0.00000 -0.26894 -0.26744 0.89924 D15 0.01654 0.00040 0.00000 0.01548 0.01498 0.03152 D16 3.14002 0.00013 0.00000 0.00241 0.00239 -3.14077 D17 3.11173 -0.00015 0.00000 -0.01184 -0.01306 3.09868 D18 -0.04796 -0.00042 0.00000 -0.02491 -0.02565 -0.07361 D19 0.31570 0.00086 0.00000 0.14285 0.14448 0.46018 D20 2.29576 0.00432 0.00000 0.16092 0.16097 2.45672 D21 -1.64424 -0.00138 0.00000 0.14507 0.14588 -1.49836 D22 -2.77367 0.00130 0.00000 0.17340 0.17555 -2.59812 D23 -0.79361 0.00476 0.00000 0.19146 0.19203 -0.60158 D24 1.54957 -0.00094 0.00000 0.17561 0.17695 1.72652 D25 -0.02993 -0.00029 0.00000 -0.01724 -0.01735 -0.04728 D26 3.11104 -0.00032 0.00000 -0.01933 -0.01919 3.09185 D27 3.12990 -0.00002 0.00000 -0.00390 -0.00439 3.12550 D28 -0.01231 -0.00005 0.00000 -0.00599 -0.00624 -0.01855 D29 0.00629 -0.00006 0.00000 0.00066 0.00097 0.00726 D30 -3.14067 0.00004 0.00000 -0.00022 -0.00010 -3.14076 D31 -3.13470 -0.00004 0.00000 0.00273 0.00277 -3.13192 D32 0.00154 0.00007 0.00000 0.00185 0.00170 0.00324 D33 0.03034 0.00030 0.00000 0.01718 0.01720 0.04754 D34 -3.14072 0.00024 0.00000 0.00368 0.00321 -3.13752 D35 -3.10585 0.00019 0.00000 0.01813 0.01836 -3.08749 D36 0.00628 0.00013 0.00000 0.00463 0.00436 0.01064 D37 -0.28314 -0.00197 0.00000 -0.11891 -0.11806 -0.40120 D38 -2.39217 -0.00190 0.00000 -0.12241 -0.12134 -2.51351 D39 1.85888 -0.00176 0.00000 -0.10145 -0.10057 1.75831 D40 1.69005 0.00085 0.00000 -0.04968 -0.04988 1.64017 D41 -0.41898 0.00091 0.00000 -0.05318 -0.05316 -0.47214 D42 -2.45111 0.00105 0.00000 -0.03222 -0.03239 -2.48350 D43 -2.09341 -0.00229 0.00000 -0.06757 -0.06746 -2.16087 D44 2.08074 -0.00223 0.00000 -0.07107 -0.07075 2.01000 D45 0.04861 -0.00209 0.00000 -0.05011 -0.04998 -0.00136 D46 0.27396 0.00187 0.00000 0.11114 0.11046 0.38442 D47 -1.87745 0.00109 0.00000 0.06909 0.06303 -1.81442 D48 2.38496 0.00141 0.00000 0.11836 0.11962 2.50458 D49 -1.58700 -0.00022 0.00000 0.12235 0.12408 -1.46292 D50 2.54476 -0.00100 0.00000 0.08029 0.07666 2.62142 D51 0.52399 -0.00068 0.00000 0.12956 0.13325 0.65724 D52 2.07453 0.00307 0.00000 0.08250 0.08356 2.15809 D53 -0.07689 0.00229 0.00000 0.04044 0.03614 -0.04075 D54 -2.09766 0.00261 0.00000 0.08971 0.09273 -2.00494 Item Value Threshold Converged? Maximum Force 0.034950 0.000450 NO RMS Force 0.004796 0.000300 NO Maximum Displacement 0.373585 0.001800 NO RMS Displacement 0.104672 0.001200 NO Predicted change in Energy=-6.758816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762633 0.546054 -0.203223 2 6 0 -3.615048 -0.861591 -0.186881 3 6 0 -4.792958 -1.656937 0.040112 4 6 0 -6.034689 -1.101786 0.201024 5 6 0 -6.178898 0.314929 0.202921 6 6 0 -5.075155 1.102910 0.035262 7 1 0 -4.681734 -2.742480 0.053965 8 1 0 -6.917923 -1.726056 0.325823 9 1 0 -7.169094 0.748709 0.332142 10 1 0 -5.165596 2.190278 0.037706 11 16 0 -0.729422 -0.659734 0.381341 12 6 0 -2.388870 -1.624474 -0.276376 13 1 0 -2.391565 -2.501459 0.387919 14 1 0 -2.016335 -1.844961 -1.282107 15 6 0 -2.724013 1.479496 -0.350179 16 1 0 -1.962883 1.399307 -1.105514 17 1 0 -2.575762 2.251279 0.384830 18 8 0 -0.454911 -0.957251 1.746278 19 8 0 0.175538 -0.690581 -0.724018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415455 0.000000 3 C 2.444166 1.439296 0.000000 4 C 2.835671 2.462281 1.369665 0.000000 5 C 2.461038 2.847714 2.415697 1.424037 0.000000 6 C 1.445572 2.457747 2.774241 2.410159 1.366482 7 H 3.424230 2.175677 1.091315 2.131664 3.407557 8 H 3.924058 3.452412 2.145200 1.088756 2.174140 9 H 3.454223 3.936203 3.393882 2.174488 1.088738 10 H 2.174815 3.430530 3.865220 3.408765 2.137992 11 S 3.316023 2.947959 4.197996 5.326704 5.538826 12 C 2.569780 1.446898 2.425048 3.713908 4.284311 13 H 3.393614 2.125200 2.569217 3.907220 4.723363 14 H 3.151270 2.173113 3.081112 4.347316 4.919082 15 C 1.404152 2.510238 3.777574 4.234078 3.687597 16 H 2.186612 2.947065 4.320001 4.953999 4.545620 17 H 2.159227 3.331205 4.506544 4.820892 4.094525 18 O 4.123289 3.705769 4.713726 5.791599 6.063368 19 O 4.160491 3.832271 5.118954 6.292195 6.499933 6 7 8 9 10 6 C 0.000000 7 H 3.865508 0.000000 8 H 3.388697 2.471349 0.000000 9 H 2.144336 4.295666 2.487487 0.000000 10 H 1.091125 4.956459 4.300155 2.485723 0.000000 11 S 4.702348 4.479484 6.279942 6.592079 5.283965 12 C 3.840816 2.572215 4.570042 5.371483 4.728761 13 H 4.507494 2.326905 4.592714 5.778537 5.461711 14 H 4.447672 3.113676 5.159955 5.990313 5.286105 15 C 2.412105 4.671304 5.321788 4.556134 2.572352 16 H 3.327981 5.088314 6.030675 5.440107 3.491412 17 H 2.772709 5.429753 5.888721 4.833135 2.613705 18 O 5.340271 4.890501 6.661777 7.070384 5.917492 19 O 5.600258 5.329976 7.245106 7.558482 6.116149 11 12 13 14 15 11 S 0.000000 12 C 2.029059 0.000000 13 H 2.480870 1.100181 0.000000 14 H 2.414119 1.094939 1.833241 0.000000 15 C 3.014932 3.122882 4.062427 3.524388 0.000000 16 H 2.823440 3.164203 4.198819 3.249510 1.075304 17 H 3.447169 3.936188 4.756307 4.457670 1.076041 18 O 1.423702 2.876893 2.824951 3.520965 3.934678 19 O 1.428889 2.765633 3.332522 2.539363 3.640931 16 17 18 19 16 H 0.000000 17 H 1.822800 0.000000 18 O 3.995005 4.079977 0.000000 19 O 3.014301 4.177766 2.563385 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 -0.995489 0.880606 -0.167093 2 6 0 -0.681121 -0.489171 -0.335609 3 6 0 -1.744853 -1.445826 -0.177946 4 6 0 -3.035301 -1.072479 0.089143 5 6 0 -3.346583 0.304390 0.276802 6 6 0 -2.352889 1.237298 0.179191 7 1 0 -1.504933 -2.502641 -0.306586 8 1 0 -3.831637 -1.811662 0.158774 9 1 0 -4.374528 0.593219 0.489541 10 1 0 -2.571682 2.296461 0.323610 11 16 0 2.182584 -0.004257 0.168885 12 6 0 0.621775 -1.077804 -0.558064 13 1 0 0.753004 -2.023750 -0.011839 14 1 0 0.972520 -1.124554 -1.594251 15 6 0 -0.082748 1.946133 -0.223629 16 1 0 0.647975 2.054564 -1.005016 17 1 0 0.005472 2.633486 0.599552 18 8 0 2.551258 -0.432030 1.475796 19 8 0 3.034459 0.213793 -0.957385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2149833 0.5738088 0.5136438 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 329.5627161330 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999584 -0.028380 0.002867 -0.004304 Ang= -3.31 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) = 0.488877716786E-01 A.U. after 18 cycles NFock= 17 Conv=0.97D-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 0.008539410 0.020028926 -0.004344273 2 6 0.008141795 -0.016484645 -0.004425456 3 6 -0.003867780 -0.001333969 0.005780032 4 6 0.001941299 -0.004179656 -0.000029722 5 6 0.001209435 0.004771422 -0.000322765 6 6 -0.005629818 0.001109329 0.005915536 7 1 0.000140729 0.000015651 -0.000096050 8 1 -0.000189467 0.000063993 -0.000203270 9 1 -0.000124758 -0.000112667 0.000023860 10 1 0.000057814 -0.000012040 0.000036332 11 16 -0.031393986 0.011104869 -0.009554923 12 6 0.007318742 0.013616306 0.006346162 13 1 -0.001544733 -0.004627737 -0.005852728 14 1 0.000458951 0.002167363 -0.000236616 15 6 0.019296260 -0.033423384 0.012548898 16 1 0.000186532 -0.001255224 0.000927655 17 1 -0.007462775 0.009101392 -0.008507329 18 8 0.000265652 -0.001101449 0.000598165 19 8 0.002656698 0.000551521 0.001396490 ------------------------------------------------------------------- Cartesian Forces: Max 0.033423384 RMS 0.008813947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022454454 RMS 0.003606108 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 --- -0.04033 -0.00093 0.00464 0.01061 0.01188 Eigenvalues --- 0.01216 0.01391 0.01838 0.02012 0.02302 Eigenvalues --- 0.02452 0.02688 0.02766 0.02952 0.03254 Eigenvalues --- 0.03512 0.03718 0.03956 0.04779 0.05163 Eigenvalues --- 0.05594 0.05954 0.06218 0.07191 0.08826 Eigenvalues --- 0.10912 0.11180 0.11206 0.11558 0.13079 Eigenvalues --- 0.15106 0.15457 0.16396 0.23004 0.25580 Eigenvalues --- 0.25695 0.26200 0.26494 0.27022 0.27132 Eigenvalues --- 0.27790 0.28134 0.38536 0.39218 0.46539 Eigenvalues --- 0.49370 0.51368 0.52454 0.53408 0.53958 Eigenvalues --- 0.68205 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 D24 1 0.68594 0.40485 -0.26767 -0.26512 0.15931 A34 D21 A19 D51 D49 1 -0.15610 0.15245 -0.15106 0.11369 0.11065 RFO step: Lambda0=5.904567525D-03 Lambda=-2.74919145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.09226882 RMS(Int)= 0.01239592 Iteration 2 RMS(Cart)= 0.01161164 RMS(Int)= 0.00139342 Iteration 3 RMS(Cart)= 0.00030706 RMS(Int)= 0.00135342 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00135342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67482 0.01017 0.00000 0.03145 0.03073 2.70555 R2 2.73173 0.00490 0.00000 0.03074 0.03065 2.76239 R3 2.65346 -0.01010 0.00000 -0.05182 -0.05158 2.60188 R4 2.71988 0.00322 0.00000 0.02063 0.02049 2.74037 R5 2.73424 -0.00864 0.00000 -0.05458 -0.05538 2.67886 R6 2.58829 -0.00085 0.00000 -0.01734 -0.01723 2.57106 R7 2.06229 0.00000 0.00000 0.00027 0.00027 2.06256 R8 2.69104 0.00486 0.00000 0.02658 0.02683 2.71786 R9 2.05745 0.00009 0.00000 0.00046 0.00046 2.05792 R10 2.58228 -0.00123 0.00000 -0.01959 -0.01946 2.56282 R11 2.05742 0.00007 0.00000 0.00041 0.00041 2.05783 R12 2.06193 -0.00002 0.00000 -0.00036 -0.00036 2.06156 R13 3.83437 -0.01301 0.00000 0.07031 0.06970 3.90406 R14 5.69740 -0.02245 0.00000 -0.13556 -0.13463 5.56276 R15 2.69041 0.00085 0.00000 0.00223 0.00223 2.69263 R16 2.70021 0.00059 0.00000 0.00492 0.00492 2.70512 R17 2.07904 0.00016 0.00000 0.00088 0.00088 2.07992 R18 2.06914 -0.00006 0.00000 -0.00167 -0.00167 2.06746 R19 2.03203 -0.00043 0.00000 0.00983 0.00983 2.04186 R20 2.03342 -0.00031 0.00000 0.01099 0.01099 2.04441 A1 2.06673 -0.00131 0.00000 -0.01033 -0.01020 2.05653 A2 2.19591 -0.00050 0.00000 -0.00701 -0.00837 2.18754 A3 2.01838 0.00179 0.00000 0.01596 0.01691 2.03528 A4 2.05560 -0.00032 0.00000 -0.00104 -0.00064 2.05496 A5 2.22937 -0.00279 0.00000 -0.03207 -0.03468 2.19470 A6 1.99539 0.00307 0.00000 0.03135 0.03327 2.02866 A7 2.13708 -0.00062 0.00000 0.00008 -0.00037 2.13672 A8 2.05812 0.00014 0.00000 -0.00937 -0.00918 2.04894 A9 2.08758 0.00047 0.00000 0.00899 0.00918 2.09675 A10 2.08886 0.00141 0.00000 0.00399 0.00398 2.09284 A11 2.11358 -0.00056 0.00000 0.00665 0.00666 2.12024 A12 2.08074 -0.00086 0.00000 -0.01065 -0.01064 2.07010 A13 2.08486 0.00136 0.00000 0.00478 0.00479 2.08966 A14 2.08132 -0.00084 0.00000 -0.01143 -0.01144 2.06988 A15 2.11698 -0.00052 0.00000 0.00667 0.00666 2.12364 A16 2.13116 -0.00054 0.00000 0.00184 0.00158 2.13273 A17 2.04825 0.00021 0.00000 -0.00869 -0.00857 2.03968 A18 2.10301 0.00033 0.00000 0.00676 0.00691 2.10992 A19 1.28456 0.00403 0.00000 -0.01053 -0.01351 1.27105 A20 1.94884 -0.00046 0.00000 0.01512 0.01658 1.96542 A21 1.83066 -0.00039 0.00000 -0.02075 -0.02163 1.80902 A22 2.10419 0.00118 0.00000 0.06659 0.06706 2.17125 A23 1.81998 -0.00152 0.00000 -0.04848 -0.04841 1.77158 A24 2.23321 -0.00074 0.00000 -0.00848 -0.00868 2.22453 A25 2.00683 -0.00237 0.00000 -0.04003 -0.04233 1.96450 A26 1.96153 -0.00044 0.00000 0.01856 0.01871 1.98024 A27 2.03904 0.00058 0.00000 0.04408 0.04328 2.08231 A28 1.75716 0.00316 0.00000 0.01709 0.01969 1.77685 A29 1.68628 0.00097 0.00000 -0.03799 -0.03765 1.64863 A30 1.97678 -0.00150 0.00000 -0.01699 -0.01770 1.95909 A31 1.56307 0.00015 0.00000 0.01050 0.00808 1.57115 A32 2.15018 0.00136 0.00000 0.02854 0.02648 2.17666 A33 2.10276 -0.00106 0.00000 -0.00865 -0.01537 2.08738 A34 1.21242 0.00006 0.00000 -0.07665 -0.07343 1.13899 A35 1.82558 0.00692 0.00000 0.16769 0.16776 1.99334 A36 2.02170 0.00061 0.00000 -0.00739 -0.00328 2.01842 D1 0.02202 -0.00047 0.00000 -0.01203 -0.01250 0.00953 D2 -3.03378 -0.00009 0.00000 0.01299 0.01207 -3.02171 D3 3.08958 -0.00089 0.00000 -0.03489 -0.03589 3.05369 D4 0.03378 -0.00052 0.00000 -0.00987 -0.01132 0.02246 D5 -0.06208 0.00013 0.00000 -0.00248 -0.00237 -0.06444 D6 3.12168 0.00001 0.00000 -0.00023 -0.00034 3.12134 D7 -3.13709 0.00060 0.00000 0.01892 0.01993 -3.11716 D8 0.04667 0.00047 0.00000 0.02118 0.02195 0.06862 D9 -0.30730 -0.00093 0.00000 -0.07786 -0.07834 -0.38564 D10 0.82539 -0.00118 0.00000 -0.17395 -0.17412 0.65126 D11 -2.17013 -0.00897 0.00000 -0.27945 -0.27766 -2.44779 D12 2.76207 -0.00146 0.00000 -0.10112 -0.10248 2.65959 D13 -2.38843 -0.00171 0.00000 -0.19721 -0.19826 -2.58670 D14 0.89924 -0.00950 0.00000 -0.30271 -0.30180 0.59744 D15 0.03152 0.00052 0.00000 0.01943 0.02001 0.05152 D16 -3.14077 0.00023 0.00000 0.00815 0.00857 -3.13220 D17 3.09868 -0.00007 0.00000 -0.00517 -0.00537 3.09330 D18 -0.07361 -0.00036 0.00000 -0.01645 -0.01681 -0.09042 D19 0.46018 0.00172 0.00000 0.12300 0.12029 0.58047 D20 2.45672 0.00392 0.00000 0.13141 0.12995 2.58667 D21 -1.49836 0.00176 0.00000 0.17159 0.17201 -1.32635 D22 -2.59812 0.00221 0.00000 0.14852 0.14588 -2.45224 D23 -0.60158 0.00441 0.00000 0.15692 0.15554 -0.44604 D24 1.72652 0.00225 0.00000 0.19711 0.19761 1.92412 D25 -0.04728 -0.00027 0.00000 -0.01214 -0.01241 -0.05970 D26 3.09185 -0.00032 0.00000 -0.01408 -0.01433 3.07752 D27 3.12550 0.00003 0.00000 -0.00037 -0.00035 3.12515 D28 -0.01855 -0.00002 0.00000 -0.00231 -0.00227 -0.02082 D29 0.00726 -0.00012 0.00000 -0.00320 -0.00339 0.00387 D30 -3.14076 0.00009 0.00000 0.00070 0.00077 -3.13999 D31 -3.13192 -0.00008 0.00000 -0.00132 -0.00156 -3.13348 D32 0.00324 0.00013 0.00000 0.00259 0.00261 0.00585 D33 0.04754 0.00025 0.00000 0.01077 0.01102 0.05856 D34 -3.13752 0.00038 0.00000 0.00808 0.00855 -3.12897 D35 -3.08749 0.00004 0.00000 0.00686 0.00679 -3.08070 D36 0.01064 0.00016 0.00000 0.00416 0.00432 0.01496 D37 -0.40120 -0.00238 0.00000 -0.10860 -0.10864 -0.50984 D38 -2.51351 -0.00275 0.00000 -0.12229 -0.12245 -2.63596 D39 1.75831 -0.00213 0.00000 -0.09833 -0.09806 1.66025 D40 1.64017 0.00015 0.00000 -0.04151 -0.04181 1.59836 D41 -0.47214 -0.00022 0.00000 -0.05520 -0.05562 -0.52777 D42 -2.48350 0.00040 0.00000 -0.03124 -0.03123 -2.51474 D43 -2.16087 -0.00172 0.00000 -0.05992 -0.05998 -2.22085 D44 2.01000 -0.00209 0.00000 -0.07361 -0.07379 1.93621 D45 -0.00136 -0.00148 0.00000 -0.04965 -0.04940 -0.05076 D46 0.38442 0.00233 0.00000 0.10041 0.10031 0.48473 D47 -1.81442 0.00091 0.00000 0.05222 0.05083 -1.76359 D48 2.50458 0.00231 0.00000 0.11975 0.12341 2.62799 D49 -1.46292 0.00089 0.00000 0.09752 0.09715 -1.36577 D50 2.62142 -0.00053 0.00000 0.04933 0.04767 2.66909 D51 0.65724 0.00087 0.00000 0.11686 0.12025 0.77749 D52 2.15809 0.00310 0.00000 0.08831 0.08774 2.24583 D53 -0.04075 0.00168 0.00000 0.04013 0.03826 -0.00249 D54 -2.00494 0.00308 0.00000 0.10765 0.11084 -1.89410 Item Value Threshold Converged? Maximum Force 0.022454 0.000450 NO RMS Force 0.003606 0.000300 NO Maximum Displacement 0.397828 0.001800 NO RMS Displacement 0.097822 0.001200 NO Predicted change in Energy=-1.769046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.742825 0.531946 -0.250302 2 6 0 -3.615491 -0.894058 -0.239801 3 6 0 -4.801118 -1.675456 0.054504 4 6 0 -6.019210 -1.104500 0.257847 5 6 0 -6.149060 0.327858 0.256718 6 6 0 -5.055335 1.102123 0.048114 7 1 0 -4.695663 -2.761698 0.069898 8 1 0 -6.910650 -1.708750 0.419532 9 1 0 -7.133748 0.762060 0.423107 10 1 0 -5.130023 2.190474 0.054980 11 16 0 -0.798195 -0.633494 0.480992 12 6 0 -2.403623 -1.618269 -0.368085 13 1 0 -2.401539 -2.570302 0.184234 14 1 0 -1.936096 -1.709750 -1.352973 15 6 0 -2.705680 1.422907 -0.412325 16 1 0 -1.862122 1.272146 -1.070481 17 1 0 -2.685350 2.331675 0.174308 18 8 0 -0.588164 -0.999962 1.841828 19 8 0 0.171941 -0.599300 -0.571067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431716 0.000000 3 C 2.466883 1.450141 0.000000 4 C 2.849228 2.463697 1.360547 0.000000 5 C 2.467527 2.856323 2.423037 1.438232 0.000000 6 C 1.461792 2.478060 2.789196 2.417070 1.356185 7 H 3.443620 2.179625 1.091458 2.129180 3.419448 8 H 3.937577 3.457819 2.141140 1.089002 2.180436 9 H 3.464793 3.944655 3.393894 2.180264 1.088957 10 H 2.183628 3.448918 3.879896 3.418869 2.132715 11 S 3.250214 2.919691 4.158241 5.246965 5.441164 12 C 2.535895 1.417591 2.435125 3.705162 4.266860 13 H 3.407611 2.112648 2.564286 3.904042 4.737986 14 H 3.083076 2.173678 3.192259 4.430902 4.948941 15 C 1.376856 2.495165 3.769435 4.220947 3.674727 16 H 2.181200 2.908053 4.311803 4.969334 4.585954 17 H 2.130158 3.382603 4.532982 4.788413 4.002419 18 O 4.083581 3.675473 4.625992 5.658285 5.932895 19 O 4.087543 3.813301 5.126477 6.266792 6.442043 6 7 8 9 10 6 C 0.000000 7 H 3.880587 0.000000 8 H 3.388386 2.477319 0.000000 9 H 2.139174 4.299522 2.480864 0.000000 10 H 1.090932 4.971207 4.302033 2.488133 0.000000 11 S 4.617683 4.459654 6.206615 6.487693 5.188547 12 C 3.821693 2.598597 4.576224 5.354068 4.703059 13 H 4.532976 2.304932 4.596708 5.792711 5.488745 14 H 4.427113 3.278165 5.280906 6.023280 5.234047 15 C 2.415737 4.658700 5.308581 4.554388 2.585531 16 H 3.387738 5.059774 6.049258 5.502821 3.576194 17 H 2.672929 5.476743 5.851353 4.723753 2.451652 18 O 5.252788 4.807805 6.519136 6.925472 5.830968 19 O 5.531966 5.364734 7.237076 7.497652 6.023753 11 12 13 14 15 11 S 0.000000 12 C 2.065942 0.000000 13 H 2.531799 1.100649 0.000000 14 H 2.411758 1.094054 1.822140 0.000000 15 C 2.943688 3.056460 4.048963 3.360152 0.000000 16 H 2.677774 3.023423 4.077952 2.996161 1.080504 17 H 3.528121 3.996952 4.910196 4.384871 1.081855 18 O 1.424880 2.926074 2.915804 3.539417 3.928787 19 O 1.431490 2.777234 3.328382 2.507648 3.520685 16 17 18 19 16 H 0.000000 17 H 1.830248 0.000000 18 O 3.907299 4.275349 0.000000 19 O 2.808761 4.160567 2.561318 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 -0.957089 0.891396 -0.207102 2 6 0 -0.671053 -0.493418 -0.431344 3 6 0 -1.743916 -1.446585 -0.223150 4 6 0 -3.004934 -1.063334 0.114549 5 6 0 -3.293655 0.325951 0.349152 6 6 0 -2.306425 1.247835 0.227732 7 1 0 -1.517227 -2.501598 -0.386984 8 1 0 -3.813030 -1.787123 0.209612 9 1 0 -4.309880 0.608632 0.619716 10 1 0 -2.501586 2.305108 0.412720 11 16 0 2.135212 -0.014997 0.217183 12 6 0 0.605055 -1.039387 -0.719494 13 1 0 0.744003 -2.058757 -0.328335 14 1 0 1.024484 -0.919997 -1.722878 15 6 0 -0.036433 1.913721 -0.261674 16 1 0 0.780843 1.968813 -0.966311 17 1 0 -0.085103 2.715863 0.462626 18 8 0 2.460021 -0.561406 1.492416 19 8 0 3.035581 0.297899 -0.850803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1740411 0.5879745 0.5266048 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 330.3862001793 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.018140 0.002892 0.003094 Ang= -2.13 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) = 0.327183678344E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-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 0.001836108 0.013259571 -0.003340373 2 6 0.005511740 -0.011679081 -0.002977888 3 6 -0.001840867 -0.001095940 0.005592975 4 6 0.000781692 -0.001797329 -0.000117822 5 6 -0.000098574 0.001520782 0.000160043 6 6 -0.001575456 0.000981122 0.004102277 7 1 0.000228584 0.000046872 0.000034129 8 1 -0.000148273 0.000139330 -0.000003706 9 1 -0.000101563 -0.000165515 0.000189193 10 1 0.000021227 -0.000021561 -0.000109333 11 16 -0.013483609 0.008745653 -0.004279677 12 6 -0.003729690 0.001609547 0.001596410 13 1 0.000398911 -0.003096611 -0.005815756 14 1 0.002208780 0.004596624 0.000707065 15 6 0.012511190 -0.017649918 0.009287511 16 1 -0.000570797 -0.000925511 0.002878247 17 1 -0.002294393 0.005409826 -0.009659150 18 8 -0.001105040 -0.000915371 0.000151999 19 8 0.001450030 0.001037510 0.001603855 ------------------------------------------------------------------- Cartesian Forces: Max 0.017649918 RMS 0.005119108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013384999 RMS 0.002394986 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 --- -0.04127 0.00193 0.00553 0.01104 0.01212 Eigenvalues --- 0.01228 0.01389 0.01844 0.02250 0.02309 Eigenvalues --- 0.02509 0.02690 0.02764 0.02956 0.03259 Eigenvalues --- 0.03509 0.03740 0.03915 0.04746 0.05266 Eigenvalues --- 0.05582 0.05961 0.06211 0.07186 0.08813 Eigenvalues --- 0.10912 0.11153 0.11185 0.11438 0.12599 Eigenvalues --- 0.15097 0.15452 0.16338 0.23061 0.25581 Eigenvalues --- 0.25697 0.26197 0.26494 0.27017 0.27133 Eigenvalues --- 0.27791 0.28133 0.38078 0.39256 0.46486 Eigenvalues --- 0.49371 0.51368 0.52372 0.53400 0.53952 Eigenvalues --- 0.68213 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 D24 1 -0.66962 -0.41500 0.26782 0.26657 -0.17151 D21 A19 A34 D51 D22 1 -0.16651 0.14952 0.14835 -0.12213 -0.11618 RFO step: Lambda0=5.426526104D-04 Lambda=-1.93980677D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.07135138 RMS(Int)= 0.00444255 Iteration 2 RMS(Cart)= 0.00549950 RMS(Int)= 0.00088130 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00088125 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70555 0.00886 0.00000 0.02827 0.02794 2.73349 R2 2.76239 0.00228 0.00000 0.00847 0.00840 2.77079 R3 2.60188 -0.00264 0.00000 -0.01425 -0.01426 2.58762 R4 2.74037 0.00220 0.00000 0.00655 0.00651 2.74688 R5 2.67886 -0.00526 0.00000 -0.03716 -0.03739 2.64147 R6 2.57106 -0.00011 0.00000 -0.00397 -0.00388 2.56718 R7 2.06256 -0.00002 0.00000 -0.00019 -0.00019 2.06237 R8 2.71786 0.00243 0.00000 0.00995 0.01007 2.72793 R9 2.05792 0.00004 0.00000 0.00042 0.00042 2.05834 R10 2.56282 0.00069 0.00000 -0.00216 -0.00213 2.56068 R11 2.05783 0.00005 0.00000 0.00021 0.00021 2.05804 R12 2.06156 -0.00002 0.00000 -0.00040 -0.00040 2.06116 R13 3.90406 -0.00258 0.00000 0.09373 0.09293 3.99700 R14 5.56276 -0.01338 0.00000 -0.22925 -0.22843 5.33434 R15 2.69263 0.00022 0.00000 0.00089 0.00089 2.69352 R16 2.70512 -0.00017 0.00000 0.00191 0.00191 2.70703 R17 2.07992 -0.00024 0.00000 -0.00517 -0.00517 2.07476 R18 2.06746 -0.00008 0.00000 -0.00348 -0.00348 2.06398 R19 2.04186 -0.00207 0.00000 -0.00100 -0.00100 2.04086 R20 2.04441 -0.00074 0.00000 0.00604 0.00604 2.05045 A1 2.05653 -0.00118 0.00000 -0.00611 -0.00592 2.05061 A2 2.18754 -0.00029 0.00000 -0.01098 -0.01162 2.17593 A3 2.03528 0.00143 0.00000 0.01588 0.01617 2.05145 A4 2.05496 -0.00020 0.00000 0.00148 0.00145 2.05641 A5 2.19470 -0.00153 0.00000 -0.02962 -0.03064 2.16406 A6 2.02866 0.00170 0.00000 0.02726 0.02828 2.05693 A7 2.13672 -0.00049 0.00000 -0.00265 -0.00282 2.13389 A8 2.04894 0.00002 0.00000 -0.00379 -0.00370 2.04524 A9 2.09675 0.00047 0.00000 0.00628 0.00634 2.10310 A10 2.09284 0.00105 0.00000 0.00325 0.00329 2.09613 A11 2.12024 -0.00032 0.00000 0.00192 0.00189 2.12213 A12 2.07010 -0.00073 0.00000 -0.00516 -0.00519 2.06491 A13 2.08966 0.00113 0.00000 0.00434 0.00430 2.09396 A14 2.06988 -0.00078 0.00000 -0.00539 -0.00538 2.06450 A15 2.12364 -0.00035 0.00000 0.00107 0.00108 2.12472 A16 2.13273 -0.00031 0.00000 -0.00018 -0.00035 2.13239 A17 2.03968 0.00011 0.00000 -0.00093 -0.00087 2.03880 A18 2.10992 0.00022 0.00000 0.00141 0.00150 2.11142 A19 1.27105 0.00321 0.00000 0.01353 0.01109 1.28214 A20 1.96542 -0.00055 0.00000 0.00748 0.00813 1.97355 A21 1.80902 -0.00055 0.00000 -0.01355 -0.01361 1.79541 A22 2.17125 0.00120 0.00000 0.03911 0.03982 2.21106 A23 1.77158 -0.00205 0.00000 -0.03984 -0.03990 1.73168 A24 2.22453 0.00006 0.00000 -0.00250 -0.00268 2.22185 A25 1.96450 -0.00320 0.00000 -0.06509 -0.06558 1.89891 A26 1.98024 0.00076 0.00000 0.03093 0.03026 2.01050 A27 2.08231 0.00134 0.00000 0.03685 0.03450 2.11681 A28 1.77685 0.00215 0.00000 0.02028 0.02299 1.79984 A29 1.64863 -0.00035 0.00000 -0.03699 -0.03747 1.61116 A30 1.95909 -0.00101 0.00000 -0.00738 -0.00820 1.95089 A31 1.57115 -0.00045 0.00000 0.01909 0.01705 1.58819 A32 2.17666 0.00111 0.00000 0.03094 0.03023 2.20689 A33 2.08738 -0.00042 0.00000 -0.01419 -0.01721 2.07017 A34 1.13899 0.00023 0.00000 -0.00758 -0.00603 1.13296 A35 1.99334 0.00442 0.00000 0.08818 0.08840 2.08173 A36 2.01842 -0.00054 0.00000 -0.01317 -0.01380 2.00462 D1 0.00953 -0.00062 0.00000 -0.01934 -0.02007 -0.01054 D2 -3.02171 -0.00032 0.00000 -0.01129 -0.01228 -3.03399 D3 3.05369 -0.00103 0.00000 -0.03372 -0.03503 3.01867 D4 0.02246 -0.00072 0.00000 -0.02567 -0.02724 -0.00478 D5 -0.06444 0.00045 0.00000 0.01373 0.01405 -0.05039 D6 3.12134 0.00012 0.00000 0.00625 0.00621 3.12755 D7 -3.11716 0.00091 0.00000 0.02824 0.02939 -3.08778 D8 0.06862 0.00057 0.00000 0.02076 0.02154 0.09016 D9 -0.38564 -0.00150 0.00000 -0.05486 -0.05587 -0.44151 D10 0.65126 -0.00202 0.00000 -0.06188 -0.06216 0.58910 D11 -2.44779 -0.00634 0.00000 -0.16775 -0.16688 -2.61467 D12 2.65959 -0.00203 0.00000 -0.07016 -0.07194 2.58765 D13 -2.58670 -0.00255 0.00000 -0.07718 -0.07823 -2.66493 D14 0.59744 -0.00687 0.00000 -0.18305 -0.18295 0.41449 D15 0.05152 0.00045 0.00000 0.01413 0.01478 0.06630 D16 -3.13220 0.00033 0.00000 0.00993 0.01023 -3.12197 D17 3.09330 -0.00002 0.00000 0.00337 0.00384 3.09714 D18 -0.09042 -0.00014 0.00000 -0.00082 -0.00072 -0.09114 D19 0.58047 0.00179 0.00000 0.07662 0.07378 0.65426 D20 2.58667 0.00287 0.00000 0.07915 0.07755 2.66422 D21 -1.32635 0.00376 0.00000 0.14983 0.15016 -1.17618 D22 -2.45224 0.00219 0.00000 0.08594 0.08308 -2.36916 D23 -0.44604 0.00328 0.00000 0.08847 0.08684 -0.35919 D24 1.92412 0.00417 0.00000 0.15916 0.15946 2.08358 D25 -0.05970 -0.00011 0.00000 -0.00196 -0.00210 -0.06180 D26 3.07752 -0.00011 0.00000 -0.00238 -0.00263 3.07489 D27 3.12515 0.00003 0.00000 0.00259 0.00285 3.12799 D28 -0.02082 0.00003 0.00000 0.00217 0.00231 -0.01851 D29 0.00387 -0.00013 0.00000 -0.00466 -0.00498 -0.00111 D30 -3.13999 0.00010 0.00000 0.00056 0.00052 -3.13947 D31 -3.13348 -0.00013 0.00000 -0.00428 -0.00448 -3.13796 D32 0.00585 0.00010 0.00000 0.00095 0.00102 0.00687 D33 0.05856 0.00001 0.00000 -0.00112 -0.00100 0.05756 D34 -3.12897 0.00036 0.00000 0.00660 0.00711 -3.12186 D35 -3.08070 -0.00022 0.00000 -0.00650 -0.00668 -3.08738 D36 0.01496 0.00012 0.00000 0.00121 0.00142 0.01638 D37 -0.50984 -0.00266 0.00000 -0.07748 -0.07850 -0.58834 D38 -2.63596 -0.00328 0.00000 -0.09419 -0.09489 -2.73086 D39 1.66025 -0.00253 0.00000 -0.08041 -0.08009 1.58016 D40 1.59836 -0.00033 0.00000 -0.03166 -0.03248 1.56588 D41 -0.52777 -0.00095 0.00000 -0.04836 -0.04888 -0.57664 D42 -2.51474 -0.00020 0.00000 -0.03459 -0.03407 -2.54881 D43 -2.22085 -0.00127 0.00000 -0.04151 -0.04203 -2.26289 D44 1.93621 -0.00190 0.00000 -0.05821 -0.05843 1.87778 D45 -0.05076 -0.00114 0.00000 -0.04444 -0.04362 -0.09438 D46 0.48473 0.00241 0.00000 0.07069 0.07100 0.55573 D47 -1.76359 0.00094 0.00000 0.04322 0.04372 -1.71987 D48 2.62799 0.00298 0.00000 0.09040 0.09151 2.71950 D49 -1.36577 0.00123 0.00000 0.05802 0.05790 -1.30787 D50 2.66909 -0.00024 0.00000 0.03056 0.03062 2.69972 D51 0.77749 0.00180 0.00000 0.07773 0.07842 0.85590 D52 2.24583 0.00287 0.00000 0.06934 0.06900 2.31483 D53 -0.00249 0.00140 0.00000 0.04188 0.04172 0.03923 D54 -1.89410 0.00343 0.00000 0.08905 0.08951 -1.80459 Item Value Threshold Converged? Maximum Force 0.013385 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.304147 0.001800 NO RMS Displacement 0.073217 0.001200 NO Predicted change in Energy=-1.114388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.724807 0.509461 -0.276321 2 6 0 -3.622825 -0.933439 -0.274704 3 6 0 -4.812160 -1.697269 0.064345 4 6 0 -6.011815 -1.104871 0.299716 5 6 0 -6.122292 0.334437 0.292514 6 6 0 -5.027790 1.096257 0.051951 7 1 0 -4.718594 -2.784486 0.080756 8 1 0 -6.909458 -1.690898 0.492646 9 1 0 -7.097712 0.778165 0.486760 10 1 0 -5.088844 2.185233 0.060715 11 16 0 -0.877081 -0.583297 0.544707 12 6 0 -2.424313 -1.632341 -0.444896 13 1 0 -2.391564 -2.624888 0.023286 14 1 0 -1.887852 -1.615102 -1.396127 15 6 0 -2.667881 1.364883 -0.438088 16 1 0 -1.793866 1.196312 -1.049664 17 1 0 -2.708745 2.337686 0.040784 18 8 0 -0.713040 -0.980770 1.903652 19 8 0 0.138688 -0.489423 -0.461005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446500 0.000000 3 C 2.483555 1.453585 0.000000 4 C 2.858023 2.463052 1.358495 0.000000 5 C 2.470251 2.859473 2.428238 1.443560 0.000000 6 C 1.466239 2.490040 2.801863 2.423770 1.355055 7 H 3.459075 2.180238 1.091359 2.131073 3.426791 8 H 3.946504 3.458978 2.140594 1.089226 2.182124 9 H 3.468570 3.947690 3.395579 2.181739 1.089068 10 H 2.186870 3.462345 3.892350 3.425461 2.132415 11 S 3.158758 2.886718 4.117830 5.166968 5.330861 12 C 2.511378 1.397805 2.442407 3.701735 4.252886 13 H 3.419276 2.113245 2.592576 3.936126 4.769531 14 H 3.023597 2.175404 3.269756 4.488128 4.958094 15 C 1.369309 2.494172 3.771888 4.222077 3.678118 16 H 2.190516 2.912301 4.327115 4.990729 4.612976 17 H 2.115502 3.411061 4.550360 4.777920 3.965940 18 O 4.005473 3.635151 4.549638 5.537602 5.795304 19 O 3.994805 3.792207 5.123063 6.227854 6.359749 6 7 8 9 10 6 C 0.000000 7 H 3.893148 0.000000 8 H 3.391625 2.483037 0.000000 9 H 2.138882 4.303199 2.476237 0.000000 10 H 1.090721 4.983533 4.304137 2.489358 0.000000 11 S 4.504675 4.451708 6.133438 6.368138 5.063393 12 C 3.803972 2.620586 4.582460 5.340335 4.682867 13 H 4.560421 2.333205 4.637241 5.826097 5.514888 14 H 4.394043 3.400257 5.365607 6.034536 5.177961 15 C 2.425174 4.657455 5.309900 4.563220 2.604388 16 H 3.417870 5.067410 6.073219 5.537710 3.614939 17 H 2.630445 5.502522 5.837779 4.679106 2.385060 18 O 5.134190 4.756134 6.394593 6.772405 5.706807 19 O 5.428628 5.399445 7.213138 7.407463 5.895173 11 12 13 14 15 11 S 0.000000 12 C 2.115121 0.000000 13 H 2.594925 1.097915 0.000000 14 H 2.419322 1.092213 1.813320 0.000000 15 C 2.822810 3.007112 4.025853 3.225925 0.000000 16 H 2.559203 2.960488 4.013731 2.834240 1.079975 17 H 3.484404 4.009726 4.972732 4.285220 1.085050 18 O 1.425351 2.978032 3.009376 3.559649 3.848017 19 O 1.432500 2.806331 3.346181 2.499694 3.363897 16 17 18 19 16 H 0.000000 17 H 1.824504 0.000000 18 O 3.824911 4.297123 0.000000 19 O 2.631156 4.043787 2.560950 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 -0.904087 0.889447 -0.242654 2 6 0 -0.667672 -0.515303 -0.493948 3 6 0 -1.757265 -1.442959 -0.238705 4 6 0 -2.990347 -1.024422 0.148392 5 6 0 -3.235210 0.376866 0.393952 6 6 0 -2.233619 1.276386 0.239509 7 1 0 -1.561577 -2.502249 -0.413849 8 1 0 -3.815685 -1.723406 0.277433 9 1 0 -4.234083 0.679486 0.704987 10 1 0 -2.395617 2.336537 0.438280 11 16 0 2.078393 -0.026892 0.250178 12 6 0 0.578239 -1.049273 -0.835183 13 1 0 0.732380 -2.097349 -0.546748 14 1 0 1.051303 -0.818597 -1.792225 15 6 0 0.056248 1.863752 -0.301769 16 1 0 0.902986 1.890186 -0.971605 17 1 0 -0.045952 2.733614 0.338724 18 8 0 2.362038 -0.626577 1.511744 19 8 0 3.017241 0.337212 -0.768669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1406446 0.6052830 0.5427068 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 331.4162051008 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005260 0.002575 0.006631 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222678668853E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0007 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 0.000565445 0.005752301 -0.002483358 2 6 0.001406048 -0.002491700 -0.001760383 3 6 -0.002039033 -0.000176525 0.004864177 4 6 0.001532650 -0.001058086 -0.000453998 5 6 0.001333818 0.001084769 0.000175391 6 6 -0.001163350 -0.000685470 0.003111615 7 1 0.000159828 0.000114129 0.000165556 8 1 -0.000010400 0.000138940 0.000105276 9 1 -0.000015191 -0.000127803 0.000117842 10 1 -0.000009312 -0.000085189 -0.000317606 11 16 -0.006012519 0.006109402 -0.001241747 12 6 -0.003247305 -0.004198700 -0.000987214 13 1 0.000861917 -0.002028021 -0.004924765 14 1 0.002363175 0.005113194 0.001287349 15 6 0.005184051 -0.009913808 0.006581057 16 1 -0.001020191 -0.001140748 0.001815804 17 1 0.001235861 0.002990421 -0.007427877 18 8 -0.001747347 -0.000448035 -0.000486492 19 8 0.000621855 0.001050930 0.001859371 ------------------------------------------------------------------- Cartesian Forces: Max 0.009913808 RMS 0.002996965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008353633 RMS 0.001640548 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 --- -0.04152 0.00359 0.00652 0.01130 0.01215 Eigenvalues --- 0.01299 0.01389 0.01852 0.02284 0.02349 Eigenvalues --- 0.02508 0.02689 0.02764 0.02958 0.03312 Eigenvalues --- 0.03514 0.03745 0.03888 0.04771 0.05373 Eigenvalues --- 0.05599 0.05994 0.06204 0.07190 0.08828 Eigenvalues --- 0.10911 0.11125 0.11177 0.11418 0.12285 Eigenvalues --- 0.15093 0.15451 0.16306 0.23061 0.25582 Eigenvalues --- 0.25696 0.26192 0.26493 0.27019 0.27122 Eigenvalues --- 0.27792 0.28133 0.37764 0.39261 0.46426 Eigenvalues --- 0.49371 0.51385 0.52340 0.53400 0.53953 Eigenvalues --- 0.68225 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 D24 1 -0.65258 -0.41893 0.27075 0.26930 -0.18352 D21 A19 A34 D51 D22 1 -0.17974 0.15048 0.14105 -0.12919 -0.12133 RFO step: Lambda0=3.065469243D-06 Lambda=-1.29153119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.06717801 RMS(Int)= 0.00595261 Iteration 2 RMS(Cart)= 0.00796930 RMS(Int)= 0.00082468 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00082461 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73349 0.00317 0.00000 0.00980 0.00953 2.74302 R2 2.77079 0.00042 0.00000 0.00513 0.00500 2.77580 R3 2.58762 -0.00138 0.00000 -0.00507 -0.00538 2.58224 R4 2.74688 0.00145 0.00000 0.00714 0.00713 2.75400 R5 2.64147 -0.00071 0.00000 -0.01656 -0.01635 2.62512 R6 2.56718 -0.00157 0.00000 -0.00711 -0.00696 2.56022 R7 2.06237 -0.00010 0.00000 -0.00058 -0.00058 2.06179 R8 2.72793 0.00071 0.00000 0.00861 0.00876 2.73669 R9 2.05834 -0.00005 0.00000 0.00034 0.00034 2.05868 R10 2.56068 -0.00108 0.00000 -0.00561 -0.00562 2.55506 R11 2.05804 -0.00002 0.00000 0.00042 0.00042 2.05846 R12 2.06116 -0.00009 0.00000 -0.00020 -0.00020 2.06097 R13 3.99700 0.00010 0.00000 0.07623 0.07552 4.07252 R14 5.33434 -0.00835 0.00000 -0.25437 -0.25368 5.08066 R15 2.69352 -0.00054 0.00000 -0.00067 -0.00067 2.69286 R16 2.70703 -0.00080 0.00000 -0.00020 -0.00020 2.70684 R17 2.07476 -0.00024 0.00000 -0.00731 -0.00731 2.06745 R18 2.06398 0.00012 0.00000 -0.00326 -0.00326 2.06073 R19 2.04086 -0.00168 0.00000 -0.00242 -0.00242 2.03844 R20 2.05045 -0.00064 0.00000 0.00401 0.00401 2.05445 A1 2.05061 -0.00071 0.00000 -0.00331 -0.00294 2.04766 A2 2.17593 0.00016 0.00000 -0.01172 -0.01276 2.16317 A3 2.05145 0.00051 0.00000 0.01411 0.01467 2.06612 A4 2.05641 -0.00007 0.00000 0.00376 0.00352 2.05992 A5 2.16406 -0.00059 0.00000 -0.02342 -0.02405 2.14001 A6 2.05693 0.00062 0.00000 0.01895 0.01980 2.07673 A7 2.13389 -0.00043 0.00000 -0.00505 -0.00516 2.12873 A8 2.04524 0.00009 0.00000 -0.00245 -0.00239 2.04286 A9 2.10310 0.00034 0.00000 0.00754 0.00758 2.11068 A10 2.09613 0.00050 0.00000 0.00245 0.00255 2.09868 A11 2.12213 -0.00011 0.00000 0.00241 0.00236 2.12450 A12 2.06491 -0.00038 0.00000 -0.00485 -0.00491 2.06000 A13 2.09396 0.00074 0.00000 0.00411 0.00404 2.09800 A14 2.06450 -0.00051 0.00000 -0.00534 -0.00531 2.05919 A15 2.12472 -0.00023 0.00000 0.00123 0.00125 2.12597 A16 2.13239 -0.00002 0.00000 -0.00162 -0.00191 2.13048 A17 2.03880 -0.00006 0.00000 -0.00091 -0.00080 2.03800 A18 2.11142 0.00008 0.00000 0.00282 0.00296 2.11438 A19 1.28214 0.00200 0.00000 0.02118 0.01877 1.30091 A20 1.97355 -0.00007 0.00000 0.00779 0.00839 1.98194 A21 1.79541 -0.00065 0.00000 -0.00984 -0.00957 1.78585 A22 2.21106 0.00078 0.00000 0.02238 0.02299 2.23405 A23 1.73168 -0.00168 0.00000 -0.03240 -0.03249 1.69919 A24 2.22185 0.00029 0.00000 -0.00034 -0.00063 2.22122 A25 1.89891 -0.00347 0.00000 -0.07875 -0.07884 1.82007 A26 2.01050 0.00113 0.00000 0.02957 0.02907 2.03957 A27 2.11681 0.00102 0.00000 0.02345 0.02050 2.13732 A28 1.79984 0.00175 0.00000 0.03190 0.03441 1.83424 A29 1.61116 -0.00045 0.00000 -0.03092 -0.03204 1.57912 A30 1.95089 -0.00062 0.00000 0.00070 0.00024 1.95112 A31 1.58819 -0.00068 0.00000 0.01180 0.00971 1.59791 A32 2.20689 0.00060 0.00000 0.02693 0.02584 2.23273 A33 2.07017 0.00031 0.00000 -0.00441 -0.00478 2.06539 A34 1.13296 0.00068 0.00000 0.03491 0.03590 1.16886 A35 2.08173 0.00184 0.00000 0.03230 0.03242 2.11415 A36 2.00462 -0.00101 0.00000 -0.02681 -0.02820 1.97642 D1 -0.01054 -0.00049 0.00000 -0.02151 -0.02228 -0.03282 D2 -3.03399 -0.00015 0.00000 -0.01562 -0.01658 -3.05057 D3 3.01867 -0.00089 0.00000 -0.03053 -0.03185 2.98682 D4 -0.00478 -0.00055 0.00000 -0.02464 -0.02615 -0.03093 D5 -0.05039 0.00045 0.00000 0.02082 0.02116 -0.02923 D6 3.12755 0.00019 0.00000 0.01179 0.01178 3.13933 D7 -3.08778 0.00084 0.00000 0.03079 0.03192 -3.05586 D8 0.09016 0.00058 0.00000 0.02177 0.02254 0.11270 D9 -0.44151 -0.00177 0.00000 -0.05661 -0.05752 -0.49903 D10 0.58910 -0.00172 0.00000 -0.01211 -0.01229 0.57681 D11 -2.61467 -0.00365 0.00000 -0.10176 -0.10146 -2.71614 D12 2.58765 -0.00224 0.00000 -0.06666 -0.06825 2.51940 D13 -2.66493 -0.00219 0.00000 -0.02216 -0.02302 -2.68794 D14 0.41449 -0.00413 0.00000 -0.11181 -0.11219 0.30230 D15 0.06630 0.00028 0.00000 0.01055 0.01119 0.07749 D16 -3.12197 0.00034 0.00000 0.01195 0.01222 -3.10976 D17 3.09714 -0.00013 0.00000 0.00216 0.00271 3.09985 D18 -0.09114 -0.00006 0.00000 0.00356 0.00374 -0.08739 D19 0.65426 0.00162 0.00000 0.05959 0.05697 0.71123 D20 2.66422 0.00213 0.00000 0.06379 0.06244 2.72666 D21 -1.17618 0.00417 0.00000 0.14369 0.14365 -1.03253 D22 -2.36916 0.00201 0.00000 0.06643 0.06378 -2.30538 D23 -0.35919 0.00252 0.00000 0.07063 0.06924 -0.28995 D24 2.08358 0.00456 0.00000 0.15053 0.15046 2.23404 D25 -0.06180 -0.00001 0.00000 0.00285 0.00275 -0.05905 D26 3.07489 0.00005 0.00000 0.00414 0.00391 3.07880 D27 3.12799 -0.00006 0.00000 0.00167 0.00196 3.12995 D28 -0.01851 -0.00001 0.00000 0.00297 0.00312 -0.01539 D29 -0.00111 -0.00007 0.00000 -0.00439 -0.00470 -0.00581 D30 -3.13947 0.00003 0.00000 -0.00145 -0.00150 -3.14097 D31 -3.13796 -0.00013 0.00000 -0.00566 -0.00584 3.13939 D32 0.00687 -0.00002 0.00000 -0.00273 -0.00264 0.00423 D33 0.05756 -0.00012 0.00000 -0.00757 -0.00746 0.05010 D34 -3.12186 0.00015 0.00000 0.00174 0.00224 -3.11962 D35 -3.08738 -0.00023 0.00000 -0.01062 -0.01080 -3.09818 D36 0.01638 0.00004 0.00000 -0.00132 -0.00110 0.01528 D37 -0.58834 -0.00212 0.00000 -0.07075 -0.07213 -0.66047 D38 -2.73086 -0.00268 0.00000 -0.08388 -0.08459 -2.81545 D39 1.58016 -0.00217 0.00000 -0.08080 -0.08032 1.49984 D40 1.56588 -0.00063 0.00000 -0.04028 -0.04138 1.52449 D41 -0.57664 -0.00119 0.00000 -0.05341 -0.05385 -0.63049 D42 -2.54881 -0.00068 0.00000 -0.05033 -0.04958 -2.59839 D43 -2.26289 -0.00091 0.00000 -0.04325 -0.04401 -2.30689 D44 1.87778 -0.00148 0.00000 -0.05638 -0.05647 1.82131 D45 -0.09438 -0.00096 0.00000 -0.05330 -0.05221 -0.14659 D46 0.55573 0.00243 0.00000 0.07019 0.07080 0.62653 D47 -1.71987 0.00158 0.00000 0.05897 0.05932 -1.66055 D48 2.71950 0.00307 0.00000 0.08583 0.08570 2.80520 D49 -1.30787 0.00121 0.00000 0.04778 0.04832 -1.25955 D50 2.69972 0.00035 0.00000 0.03656 0.03684 2.73656 D51 0.85590 0.00185 0.00000 0.06342 0.06322 0.91912 D52 2.31483 0.00242 0.00000 0.07097 0.07115 2.38598 D53 0.03923 0.00156 0.00000 0.05975 0.05967 0.09890 D54 -1.80459 0.00306 0.00000 0.08661 0.08604 -1.71854 Item Value Threshold Converged? Maximum Force 0.008354 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.292876 0.001800 NO RMS Displacement 0.070858 0.001200 NO Predicted change in Energy=-7.223416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707211 0.484392 -0.297819 2 6 0 -3.629296 -0.965023 -0.307864 3 6 0 -4.818689 -1.717331 0.070633 4 6 0 -5.998045 -1.107081 0.339379 5 6 0 -6.090959 0.338080 0.327446 6 6 0 -4.999305 1.087699 0.054523 7 1 0 -4.733420 -2.804922 0.087136 8 1 0 -6.899024 -1.676156 0.565652 9 1 0 -7.056933 0.789983 0.549320 10 1 0 -5.047118 2.177246 0.061390 11 16 0 -0.975165 -0.530758 0.596701 12 6 0 -2.439352 -1.649390 -0.520977 13 1 0 -2.378637 -2.669104 -0.129272 14 1 0 -1.850012 -1.529401 -1.430619 15 6 0 -2.628548 1.307554 -0.459389 16 1 0 -1.748503 1.137177 -1.059453 17 1 0 -2.682418 2.314533 -0.053149 18 8 0 -0.868024 -0.934928 1.958973 19 8 0 0.088708 -0.386919 -0.351583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451542 0.000000 3 C 2.493738 1.457355 0.000000 4 C 2.861246 2.459690 1.354809 0.000000 5 C 2.468728 2.856830 2.430913 1.448195 0.000000 6 C 1.468888 2.494376 2.810885 2.428103 1.352081 7 H 3.467114 2.181821 1.091053 2.132033 3.432073 8 H 3.949838 3.458303 2.138816 1.089408 2.183314 9 H 3.468670 3.945060 3.394923 2.182698 1.089289 10 H 2.188638 3.467047 3.901281 3.430502 2.131412 11 S 3.048733 2.837470 4.056770 5.062380 5.196030 12 C 2.492046 1.389152 2.452726 3.701163 4.243123 13 H 3.426085 2.121306 2.626726 3.969844 4.799279 14 H 2.964420 2.178292 3.331985 4.529617 4.956200 15 C 1.366460 2.487782 3.771945 4.221611 3.680663 16 H 2.200624 2.919162 4.341814 5.005200 4.628063 17 H 2.111748 3.423003 4.564528 4.780681 3.958456 18 O 3.894684 3.572686 4.448117 5.382364 5.617961 19 O 3.895006 3.762934 5.102040 6.168032 6.258993 6 7 8 9 10 6 C 0.000000 7 H 3.901827 0.000000 8 H 3.392504 2.488561 0.000000 9 H 2.137122 4.305307 2.471243 0.000000 10 H 1.090617 4.992100 4.304943 2.490367 0.000000 11 S 4.371163 4.422212 6.033656 6.223705 4.919415 12 C 3.791598 2.639659 4.590224 5.330866 4.667198 13 H 4.584239 2.368603 4.680039 5.857664 5.535725 14 H 4.355790 3.499225 5.431313 6.034214 5.117305 15 C 2.435760 4.652057 5.309444 4.571211 2.622414 16 H 3.436728 5.075877 6.089636 5.557708 3.635780 17 H 2.623868 5.516803 5.838518 4.671575 2.371450 18 O 4.978497 4.684222 6.234078 6.577617 5.545384 19 O 5.312937 5.412220 7.164625 7.297733 5.755189 11 12 13 14 15 11 S 0.000000 12 C 2.155084 0.000000 13 H 2.658815 1.094045 0.000000 14 H 2.423360 1.090490 1.808832 0.000000 15 C 2.688567 2.963631 3.998155 3.098019 0.000000 16 H 2.474450 2.920990 3.968637 2.694198 1.078695 17 H 3.381228 3.998829 4.993468 4.167272 1.087171 18 O 1.424998 3.021536 3.106459 3.578692 3.738536 19 O 1.432396 2.830833 3.368321 2.495640 3.204114 16 17 18 19 16 H 0.000000 17 H 1.808594 0.000000 18 O 3.765602 4.230800 0.000000 19 O 2.489838 3.881500 2.560140 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 -0.843249 0.881681 -0.283111 2 6 0 -0.660829 -0.533677 -0.548554 3 6 0 -1.765126 -1.435096 -0.245475 4 6 0 -2.965784 -0.978930 0.185617 5 6 0 -3.164253 0.434721 0.429482 6 6 0 -2.150161 1.307558 0.234811 7 1 0 -1.600002 -2.498971 -0.422395 8 1 0 -3.806295 -1.650759 0.355899 9 1 0 -4.144071 0.760979 0.775981 10 1 0 -2.276629 2.372510 0.433121 11 16 0 2.007872 -0.039973 0.279414 12 6 0 0.559385 -1.071159 -0.938343 13 1 0 0.719550 -2.133799 -0.733215 14 1 0 1.077966 -0.750763 -1.842549 15 6 0 0.159806 1.806856 -0.354835 16 1 0 1.008993 1.813867 -1.019979 17 1 0 0.059317 2.722737 0.222230 18 8 0 2.232595 -0.658208 1.543496 19 8 0 2.994465 0.349714 -0.683153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1090642 0.6276947 0.5643273 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 332.8911670969 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000554 0.003726 0.007819 Ang= 0.99 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) = 0.152916623659E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0004 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 -0.002100604 0.001893906 -0.001554390 2 6 -0.000970011 -0.000770752 -0.001270723 3 6 0.001787080 -0.000003284 0.002671324 4 6 -0.000780895 0.001581703 0.000027711 5 6 -0.000505763 -0.001907729 0.000696038 6 6 0.002575509 -0.000100596 0.001903490 7 1 0.000119186 0.000118553 0.000196219 8 1 0.000053181 0.000131226 0.000165905 9 1 -0.000015445 -0.000108620 -0.000000067 10 1 0.000004377 -0.000110424 -0.000426240 11 16 -0.002768947 0.003779880 -0.000027297 12 6 -0.002350968 -0.004031952 -0.000828388 13 1 0.000829420 -0.001365887 -0.003843881 14 1 0.001622851 0.004097181 0.001021615 15 6 0.002341104 -0.003791043 0.005074080 16 1 -0.001157271 -0.001661688 -0.000362086 17 1 0.002303840 0.001439473 -0.004746167 18 8 -0.002022010 0.000049544 -0.000562100 19 8 0.001035364 0.000760508 0.001864957 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074080 RMS 0.001935197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004841701 RMS 0.001176791 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 --- -0.04149 0.00420 0.00579 0.01138 0.01215 Eigenvalues --- 0.01369 0.01397 0.01860 0.02293 0.02405 Eigenvalues --- 0.02514 0.02694 0.02763 0.02960 0.03330 Eigenvalues --- 0.03536 0.03750 0.03868 0.04832 0.05428 Eigenvalues --- 0.05620 0.06000 0.06191 0.07190 0.08837 Eigenvalues --- 0.10911 0.11083 0.11171 0.11419 0.12037 Eigenvalues --- 0.15089 0.15445 0.16278 0.23129 0.25582 Eigenvalues --- 0.25698 0.26187 0.26496 0.27012 0.27109 Eigenvalues --- 0.27793 0.28133 0.37473 0.39287 0.46367 Eigenvalues --- 0.49372 0.51386 0.52295 0.53398 0.53954 Eigenvalues --- 0.68193 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 D24 1 -0.64171 -0.42043 0.27250 0.27118 -0.19171 D21 A19 A34 D51 D22 1 -0.18953 0.15359 0.13442 -0.13295 -0.12443 RFO step: Lambda0=9.829940032D-06 Lambda=-8.76599278D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.07759973 RMS(Int)= 0.00599713 Iteration 2 RMS(Cart)= 0.00812543 RMS(Int)= 0.00093205 Iteration 3 RMS(Cart)= 0.00001806 RMS(Int)= 0.00093198 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74302 0.00088 0.00000 0.00946 0.00920 2.75222 R2 2.77580 -0.00150 0.00000 -0.00841 -0.00858 2.76721 R3 2.58224 0.00031 0.00000 0.00413 0.00338 2.58561 R4 2.75400 -0.00058 0.00000 -0.00453 -0.00451 2.74949 R5 2.62512 0.00012 0.00000 -0.00899 -0.00829 2.61682 R6 2.56022 0.00068 0.00000 0.00604 0.00623 2.56645 R7 2.06179 -0.00011 0.00000 -0.00086 -0.00086 2.06094 R8 2.73669 -0.00133 0.00000 -0.00355 -0.00340 2.73329 R9 2.05868 -0.00008 0.00000 -0.00015 -0.00015 2.05853 R10 2.55506 0.00110 0.00000 0.00759 0.00754 2.56261 R11 2.05846 -0.00003 0.00000 0.00011 0.00011 2.05857 R12 2.06097 -0.00011 0.00000 -0.00058 -0.00058 2.06039 R13 4.07252 0.00090 0.00000 0.07936 0.07865 4.15117 R14 5.08066 -0.00484 0.00000 -0.25083 -0.25013 4.83053 R15 2.69286 -0.00070 0.00000 -0.00111 -0.00111 2.69175 R16 2.70684 -0.00039 0.00000 -0.00025 -0.00025 2.70659 R17 2.06745 -0.00006 0.00000 -0.00691 -0.00691 2.06054 R18 2.06073 0.00048 0.00000 -0.00170 -0.00170 2.05903 R19 2.03844 -0.00048 0.00000 0.00067 0.00067 2.03911 R20 2.05445 -0.00055 0.00000 0.00170 0.00170 2.05616 A1 2.04766 -0.00012 0.00000 0.00023 0.00090 2.04857 A2 2.16317 0.00019 0.00000 -0.01491 -0.01660 2.14657 A3 2.06612 -0.00012 0.00000 0.01377 0.01466 2.08078 A4 2.05992 0.00012 0.00000 0.00331 0.00284 2.06276 A5 2.14001 -0.00006 0.00000 -0.02171 -0.02206 2.11795 A6 2.07673 -0.00012 0.00000 0.01673 0.01745 2.09418 A7 2.12873 -0.00018 0.00000 -0.00463 -0.00467 2.12406 A8 2.04286 0.00002 0.00000 0.00273 0.00273 2.04559 A9 2.11068 0.00017 0.00000 0.00223 0.00222 2.11290 A10 2.09868 -0.00002 0.00000 0.00134 0.00149 2.10016 A11 2.12450 0.00011 0.00000 -0.00184 -0.00192 2.12258 A12 2.06000 -0.00010 0.00000 0.00051 0.00044 2.06044 A13 2.09800 0.00018 0.00000 0.00287 0.00276 2.10076 A14 2.05919 -0.00020 0.00000 0.00013 0.00018 2.05938 A15 2.12597 0.00002 0.00000 -0.00300 -0.00295 2.12302 A16 2.13048 0.00002 0.00000 -0.00282 -0.00320 2.12728 A17 2.03800 -0.00012 0.00000 0.00385 0.00403 2.04203 A18 2.11438 0.00011 0.00000 -0.00090 -0.00070 2.11368 A19 1.30091 0.00124 0.00000 0.01898 0.01615 1.31706 A20 1.98194 0.00012 0.00000 0.00670 0.00785 1.98979 A21 1.78585 -0.00023 0.00000 0.00474 0.00504 1.79088 A22 2.23405 0.00016 0.00000 -0.00274 -0.00184 2.23222 A23 1.69919 -0.00084 0.00000 -0.00790 -0.00819 1.69100 A24 2.22122 0.00008 0.00000 -0.00555 -0.00617 2.21505 A25 1.82007 -0.00276 0.00000 -0.08491 -0.08492 1.73515 A26 2.03957 0.00074 0.00000 0.02605 0.02543 2.06500 A27 2.13732 0.00061 0.00000 0.01566 0.01321 2.15053 A28 1.83424 0.00142 0.00000 0.03451 0.03705 1.87130 A29 1.57912 -0.00016 0.00000 -0.02092 -0.02246 1.55665 A30 1.95112 -0.00037 0.00000 0.00258 0.00222 1.95334 A31 1.59791 -0.00106 0.00000 0.00066 -0.00201 1.59590 A32 2.23273 -0.00010 0.00000 0.01455 0.01238 2.24511 A33 2.06539 0.00081 0.00000 0.00695 0.00758 2.07297 A34 1.16886 0.00133 0.00000 0.07446 0.07596 1.24482 A35 2.11415 0.00034 0.00000 -0.01142 -0.01105 2.10310 A36 1.97642 -0.00081 0.00000 -0.03077 -0.03145 1.94496 D1 -0.03282 -0.00023 0.00000 -0.01491 -0.01575 -0.04856 D2 -3.05057 0.00035 0.00000 -0.00047 -0.00147 -3.05204 D3 2.98682 -0.00071 0.00000 -0.02274 -0.02420 2.96261 D4 -0.03093 -0.00012 0.00000 -0.00830 -0.00993 -0.04086 D5 -0.02923 0.00022 0.00000 0.01828 0.01862 -0.01061 D6 3.13933 0.00015 0.00000 0.01270 0.01265 -3.13120 D7 -3.05586 0.00065 0.00000 0.02767 0.02897 -3.02689 D8 0.11270 0.00057 0.00000 0.02210 0.02300 0.13570 D9 -0.49903 -0.00174 0.00000 -0.07609 -0.07688 -0.57591 D10 0.57681 -0.00087 0.00000 0.01758 0.01743 0.59424 D11 -2.71614 -0.00178 0.00000 -0.06569 -0.06531 -2.78145 D12 2.51940 -0.00222 0.00000 -0.08491 -0.08643 2.43297 D13 -2.68794 -0.00135 0.00000 0.00876 0.00788 -2.68007 D14 0.30230 -0.00226 0.00000 -0.07451 -0.07486 0.22744 D15 0.07749 0.00012 0.00000 0.00335 0.00405 0.08154 D16 -3.10976 0.00034 0.00000 0.01154 0.01186 -3.09789 D17 3.09985 -0.00044 0.00000 -0.01332 -0.01288 3.08697 D18 -0.08739 -0.00022 0.00000 -0.00513 -0.00508 -0.09247 D19 0.71123 0.00115 0.00000 0.04818 0.04514 0.75637 D20 2.72666 0.00141 0.00000 0.04656 0.04520 2.77186 D21 -1.03253 0.00304 0.00000 0.12697 0.12652 -0.90601 D22 -2.30538 0.00173 0.00000 0.06369 0.06073 -2.24465 D23 -0.28995 0.00199 0.00000 0.06208 0.06079 -0.22916 D24 2.23404 0.00361 0.00000 0.14248 0.14210 2.37615 D25 -0.05905 0.00002 0.00000 0.00599 0.00582 -0.05323 D26 3.07880 0.00014 0.00000 0.01016 0.00988 3.08868 D27 3.12995 -0.00020 0.00000 -0.00252 -0.00229 3.12766 D28 -0.01539 -0.00009 0.00000 0.00164 0.00177 -0.01362 D29 -0.00581 -0.00003 0.00000 -0.00296 -0.00329 -0.00910 D30 -3.14097 -0.00002 0.00000 -0.00251 -0.00251 3.13971 D31 3.13939 -0.00014 0.00000 -0.00697 -0.00720 3.13219 D32 0.00423 -0.00013 0.00000 -0.00651 -0.00642 -0.00219 D33 0.05010 -0.00009 0.00000 -0.00943 -0.00925 0.04086 D34 -3.11962 -0.00001 0.00000 -0.00354 -0.00297 -3.12259 D35 -3.09818 -0.00010 0.00000 -0.00989 -0.01004 -3.10822 D36 0.01528 -0.00002 0.00000 -0.00400 -0.00376 0.01152 D37 -0.66047 -0.00170 0.00000 -0.07634 -0.07796 -0.73843 D38 -2.81545 -0.00188 0.00000 -0.08106 -0.08184 -2.89729 D39 1.49984 -0.00161 0.00000 -0.08177 -0.08152 1.41832 D40 1.52449 -0.00112 0.00000 -0.07312 -0.07444 1.45006 D41 -0.63049 -0.00129 0.00000 -0.07783 -0.07832 -0.70881 D42 -2.59839 -0.00103 0.00000 -0.07854 -0.07800 -2.67639 D43 -2.30689 -0.00112 0.00000 -0.07052 -0.07131 -2.37821 D44 1.82131 -0.00129 0.00000 -0.07524 -0.07520 1.74611 D45 -0.14659 -0.00103 0.00000 -0.07595 -0.07488 -0.22146 D46 0.62653 0.00201 0.00000 0.08256 0.08299 0.70952 D47 -1.66055 0.00199 0.00000 0.09125 0.09065 -1.56990 D48 2.80520 0.00238 0.00000 0.08658 0.08599 2.89119 D49 -1.25955 0.00095 0.00000 0.06006 0.06116 -1.19839 D50 2.73656 0.00093 0.00000 0.06876 0.06882 2.80538 D51 0.91912 0.00132 0.00000 0.06409 0.06416 0.98328 D52 2.38598 0.00208 0.00000 0.09101 0.09146 2.47744 D53 0.09890 0.00206 0.00000 0.09970 0.09912 0.19802 D54 -1.71854 0.00245 0.00000 0.09503 0.09447 -1.62407 Item Value Threshold Converged? Maximum Force 0.004842 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.409498 0.001800 NO RMS Displacement 0.081070 0.001200 NO Predicted change in Energy=-5.172110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.692627 0.460899 -0.323754 2 6 0 -3.635785 -0.994124 -0.352170 3 6 0 -4.816100 -1.736280 0.063758 4 6 0 -5.978266 -1.109252 0.381023 5 6 0 -6.053897 0.335155 0.375963 6 6 0 -4.962665 1.077647 0.064748 7 1 0 -4.742151 -2.824298 0.076295 8 1 0 -6.875075 -1.668316 0.645254 9 1 0 -7.005345 0.798256 0.634740 10 1 0 -5.001344 2.167229 0.074309 11 16 0 -1.091787 -0.475155 0.646436 12 6 0 -2.450493 -1.664003 -0.604987 13 1 0 -2.363356 -2.701382 -0.280642 14 1 0 -1.817372 -1.452579 -1.466189 15 6 0 -2.590177 1.253008 -0.494821 16 1 0 -1.726179 1.079749 -1.117589 17 1 0 -2.621987 2.279537 -0.135480 18 8 0 -1.084721 -0.856942 2.018711 19 8 0 0.047373 -0.303498 -0.204578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456410 0.000000 3 C 2.497990 1.454969 0.000000 4 C 2.861159 2.457242 1.358105 0.000000 5 C 2.465970 2.853844 2.433199 1.446395 0.000000 6 C 1.464346 2.495329 2.817742 2.431872 1.356074 7 H 3.471896 2.181092 1.090601 2.135936 3.434039 8 H 3.949748 3.455776 2.140592 1.089329 2.181914 9 H 3.465057 3.942150 3.397452 2.181249 1.089349 10 H 2.186952 3.469984 3.907917 3.432751 2.134328 11 S 2.929477 2.781811 3.974979 4.934592 5.035105 12 C 2.477336 1.384764 2.459378 3.704746 4.235967 13 H 3.430574 2.130475 2.658193 4.005028 4.824084 14 H 2.912582 2.181249 3.378402 4.565425 4.953550 15 C 1.368246 2.482589 3.768632 4.222147 3.687557 16 H 2.209088 2.921201 4.344332 5.011767 4.638347 17 H 2.118764 3.433889 4.580460 4.797424 3.977461 18 O 3.745000 3.485373 4.303286 5.166475 5.367721 19 O 3.819177 3.750254 5.077228 6.107413 6.162013 6 7 8 9 10 6 C 0.000000 7 H 3.908188 0.000000 8 H 3.396264 2.491862 0.000000 9 H 2.139040 4.307761 2.470031 0.000000 10 H 1.090311 4.998253 4.306768 2.490821 0.000000 11 S 4.211086 4.378206 5.905087 6.049121 4.753331 12 C 3.778385 2.657466 4.597831 5.324125 4.652593 13 H 4.599648 2.408564 4.720183 5.885019 5.548725 14 H 4.317254 3.579833 5.484989 6.032845 5.061010 15 C 2.443884 4.645599 5.309826 4.580002 2.640726 16 H 3.445688 5.075730 6.096770 5.569514 3.651019 17 H 2.638826 5.530739 5.855241 4.690550 2.391227 18 O 4.753846 4.584786 6.006074 6.301495 5.316601 19 O 5.203900 5.419674 7.106704 7.187430 5.627772 11 12 13 14 15 11 S 0.000000 12 C 2.196702 0.000000 13 H 2.726251 1.090389 0.000000 14 H 2.438240 1.089593 1.806414 0.000000 15 C 2.556205 2.922431 3.966676 2.976741 0.000000 16 H 2.435562 2.883672 3.924720 2.557835 1.079052 17 H 3.246726 3.975091 4.989740 4.043127 1.088071 18 O 1.424411 3.066019 3.213081 3.610552 3.610558 19 O 1.432263 2.872392 3.401065 2.527711 3.076300 16 17 18 19 16 H 0.000000 17 H 1.790670 0.000000 18 O 3.741472 4.103806 0.000000 19 O 2.427437 3.715148 2.555572 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 -0.778193 0.871101 -0.342515 2 6 0 -0.652356 -0.555163 -0.609099 3 6 0 -1.764300 -1.422153 -0.250149 4 6 0 -2.931712 -0.922947 0.231922 5 6 0 -3.078008 0.497042 0.464915 6 6 0 -2.047803 1.342533 0.214396 7 1 0 -1.636592 -2.492157 -0.418054 8 1 0 -3.780296 -1.568733 0.454413 9 1 0 -4.031361 0.856371 0.850507 10 1 0 -2.138951 2.412663 0.402254 11 16 0 1.924708 -0.051519 0.309352 12 6 0 0.544536 -1.105438 -1.035967 13 1 0 0.703910 -2.174099 -0.889296 14 1 0 1.107134 -0.723385 -1.887279 15 6 0 0.270204 1.743979 -0.447609 16 1 0 1.097734 1.722770 -1.139777 17 1 0 0.212539 2.697010 0.074219 18 8 0 2.042822 -0.644580 1.599032 19 8 0 2.994220 0.319597 -0.568029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0714434 0.6544904 0.5923113 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 334.5955687812 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.008494 0.006299 0.009610 Ang= 1.64 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) = 0.102419978439E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-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 -0.002727219 -0.002474538 -0.001797657 2 6 -0.002195524 0.003001721 -0.001354671 3 6 -0.001294865 0.001440113 0.002169538 4 6 0.001995423 -0.000234392 -0.000423348 5 6 0.001985924 0.000280426 -0.000198105 6 6 -0.000424253 -0.001776982 0.002392670 7 1 0.000012773 0.000141953 0.000033131 8 1 0.000101871 0.000087985 0.000102156 9 1 0.000026130 -0.000079334 -0.000104254 10 1 -0.000005092 -0.000154596 -0.000354686 11 16 -0.000885109 0.002019632 -0.001793489 12 6 0.000863618 -0.001665603 0.001193713 13 1 0.000658138 -0.000939602 -0.002835118 14 1 0.000647925 0.002661433 0.000752111 15 6 0.002217060 -0.000934922 0.004973426 16 1 -0.001484762 -0.002235629 -0.002256890 17 1 0.001764054 0.000260742 -0.002214151 18 8 -0.002488911 0.000490475 -0.000062530 19 8 0.001232821 0.000111119 0.001778153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973426 RMS 0.001627377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171265 RMS 0.000944371 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 --- -0.04152 0.00373 0.00529 0.01138 0.01216 Eigenvalues --- 0.01365 0.01457 0.01871 0.02290 0.02385 Eigenvalues --- 0.02569 0.02705 0.02763 0.02960 0.03345 Eigenvalues --- 0.03558 0.03754 0.03855 0.04904 0.05479 Eigenvalues --- 0.05641 0.05984 0.06171 0.07182 0.08853 Eigenvalues --- 0.10909 0.11011 0.11175 0.11468 0.11820 Eigenvalues --- 0.15083 0.15442 0.16237 0.23172 0.25581 Eigenvalues --- 0.25699 0.26181 0.26496 0.27005 0.27094 Eigenvalues --- 0.27792 0.28133 0.37179 0.39299 0.46236 Eigenvalues --- 0.49372 0.51387 0.52247 0.53395 0.53955 Eigenvalues --- 0.68198 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.65493 -0.41264 0.27485 0.27483 -0.18566 D24 A19 A34 D51 D19 1 -0.18499 0.15797 0.13692 -0.12855 -0.12308 RFO step: Lambda0=1.771907104D-05 Lambda=-6.20932004D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.10672353 RMS(Int)= 0.00540648 Iteration 2 RMS(Cart)= 0.00682891 RMS(Int)= 0.00123666 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00123662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75222 -0.00299 0.00000 -0.01334 -0.01365 2.73857 R2 2.76721 -0.00111 0.00000 0.00261 0.00235 2.76956 R3 2.58561 0.00107 0.00000 0.00580 0.00474 2.59035 R4 2.74949 -0.00042 0.00000 0.00819 0.00820 2.75770 R5 2.61682 0.00141 0.00000 -0.00207 -0.00103 2.61579 R6 2.56645 -0.00251 0.00000 -0.01322 -0.01294 2.55350 R7 2.06094 -0.00014 0.00000 -0.00064 -0.00064 2.06029 R8 2.73329 -0.00103 0.00000 0.00895 0.00921 2.74250 R9 2.05853 -0.00010 0.00000 0.00028 0.00028 2.05882 R10 2.56261 -0.00227 0.00000 -0.01236 -0.01238 2.55023 R11 2.05857 -0.00008 0.00000 0.00055 0.00055 2.05913 R12 2.06039 -0.00016 0.00000 -0.00051 -0.00051 2.05987 R13 4.15117 -0.00042 0.00000 0.08831 0.08741 4.23858 R14 4.83053 -0.00317 0.00000 -0.21196 -0.21109 4.61944 R15 2.69175 -0.00020 0.00000 0.00020 0.00020 2.69195 R16 2.70659 -0.00006 0.00000 -0.00084 -0.00084 2.70575 R17 2.06054 0.00010 0.00000 -0.00638 -0.00638 2.05416 R18 2.05903 0.00030 0.00000 -0.00168 -0.00168 2.05735 R19 2.03911 0.00047 0.00000 0.00557 0.00557 2.04468 R20 2.05616 -0.00054 0.00000 -0.00162 -0.00162 2.05453 A1 2.04857 0.00006 0.00000 0.00450 0.00553 2.05409 A2 2.14657 -0.00022 0.00000 -0.02362 -0.02638 2.12019 A3 2.08078 0.00011 0.00000 0.01777 0.01933 2.10011 A4 2.06276 -0.00001 0.00000 0.00194 0.00131 2.06407 A5 2.11795 0.00010 0.00000 -0.01875 -0.01977 2.09818 A6 2.09418 -0.00017 0.00000 0.01299 0.01419 2.10837 A7 2.12406 -0.00002 0.00000 -0.00516 -0.00525 2.11882 A8 2.04559 -0.00001 0.00000 -0.00233 -0.00233 2.04326 A9 2.11290 0.00003 0.00000 0.00793 0.00793 2.12083 A10 2.10016 -0.00009 0.00000 0.00215 0.00238 2.10254 A11 2.12258 0.00008 0.00000 0.00366 0.00354 2.12612 A12 2.06044 0.00000 0.00000 -0.00581 -0.00593 2.05451 A13 2.10076 0.00002 0.00000 0.00294 0.00284 2.10360 A14 2.05938 -0.00006 0.00000 -0.00594 -0.00590 2.05348 A15 2.12302 0.00004 0.00000 0.00302 0.00307 2.12609 A16 2.12728 0.00003 0.00000 -0.00556 -0.00612 2.12116 A17 2.04203 -0.00011 0.00000 -0.00144 -0.00117 2.04087 A18 2.11368 0.00008 0.00000 0.00699 0.00729 2.12096 A19 1.31706 0.00013 0.00000 -0.00196 -0.00601 1.31105 A20 1.98979 0.00037 0.00000 0.01034 0.01131 2.00110 A21 1.79088 0.00012 0.00000 0.02030 0.02082 1.81171 A22 2.23222 -0.00077 0.00000 -0.05139 -0.05002 2.18220 A23 1.69100 0.00040 0.00000 0.04302 0.04317 1.73417 A24 2.21505 -0.00005 0.00000 -0.00850 -0.00946 2.20560 A25 1.73515 -0.00117 0.00000 -0.08380 -0.08418 1.65097 A26 2.06500 0.00015 0.00000 0.02393 0.02378 2.08877 A27 2.15053 0.00032 0.00000 0.01027 0.00755 2.15808 A28 1.87130 0.00099 0.00000 0.04075 0.04360 1.91490 A29 1.55665 -0.00029 0.00000 -0.02354 -0.02524 1.53142 A30 1.95334 -0.00017 0.00000 0.00188 0.00171 1.95505 A31 1.59590 -0.00036 0.00000 -0.01341 -0.01737 1.57852 A32 2.24511 -0.00070 0.00000 -0.01017 -0.01361 2.23150 A33 2.07297 0.00058 0.00000 0.01757 0.01782 2.09079 A34 1.24482 0.00123 0.00000 0.11224 0.11594 1.36076 A35 2.10310 -0.00056 0.00000 -0.05134 -0.05032 2.05277 A36 1.94496 -0.00002 0.00000 -0.02012 -0.01863 1.92633 D1 -0.04856 0.00014 0.00000 0.00270 0.00180 -0.04676 D2 -3.05204 0.00086 0.00000 0.03321 0.03198 -3.02006 D3 2.96261 -0.00033 0.00000 -0.00795 -0.00950 2.95312 D4 -0.04086 0.00039 0.00000 0.02256 0.02069 -0.02017 D5 -0.01061 -0.00011 0.00000 0.00662 0.00697 -0.00364 D6 -3.13120 0.00001 0.00000 0.00698 0.00690 -3.12431 D7 -3.02689 0.00037 0.00000 0.02004 0.02166 -3.00523 D8 0.13570 0.00048 0.00000 0.02040 0.02159 0.15729 D9 -0.57591 -0.00126 0.00000 -0.11203 -0.11271 -0.68862 D10 0.59424 0.00026 0.00000 0.02752 0.02692 0.62116 D11 -2.78145 -0.00057 0.00000 -0.04759 -0.04671 -2.82816 D12 2.43297 -0.00175 0.00000 -0.12389 -0.12540 2.30757 D13 -2.68007 -0.00022 0.00000 0.01566 0.01423 -2.66584 D14 0.22744 -0.00106 0.00000 -0.05945 -0.05940 0.16804 D15 0.08154 -0.00008 0.00000 -0.01097 -0.01010 0.07144 D16 -3.09789 0.00018 0.00000 0.00240 0.00278 -3.09511 D17 3.08697 -0.00077 0.00000 -0.04364 -0.04326 3.04371 D18 -0.09247 -0.00051 0.00000 -0.03027 -0.03037 -0.12284 D19 0.75637 0.00043 0.00000 0.04267 0.03915 0.79552 D20 2.77186 0.00091 0.00000 0.04622 0.04485 2.81671 D21 -0.90601 0.00150 0.00000 0.12535 0.12470 -0.78131 D22 -2.24465 0.00115 0.00000 0.07464 0.07120 -2.17345 D23 -0.22916 0.00163 0.00000 0.07819 0.07691 -0.15226 D24 2.37615 0.00222 0.00000 0.15732 0.15676 2.53290 D25 -0.05323 0.00001 0.00000 0.00972 0.00946 -0.04377 D26 3.08868 0.00014 0.00000 0.01502 0.01472 3.10341 D27 3.12766 -0.00026 0.00000 -0.00392 -0.00376 3.12390 D28 -0.01362 -0.00013 0.00000 0.00138 0.00150 -0.01212 D29 -0.00910 0.00003 0.00000 0.00011 -0.00026 -0.00936 D30 3.13971 -0.00001 0.00000 -0.00210 -0.00204 3.13767 D31 3.13219 -0.00009 0.00000 -0.00500 -0.00531 3.12688 D32 -0.00219 -0.00013 0.00000 -0.00721 -0.00709 -0.00928 D33 0.04086 0.00004 0.00000 -0.00823 -0.00794 0.03292 D34 -3.12259 -0.00009 0.00000 -0.00871 -0.00797 -3.13056 D35 -3.10822 0.00008 0.00000 -0.00598 -0.00612 -3.11434 D36 0.01152 -0.00005 0.00000 -0.00646 -0.00615 0.00537 D37 -0.73843 -0.00080 0.00000 -0.08801 -0.08934 -0.82777 D38 -2.89729 -0.00080 0.00000 -0.09094 -0.09137 -2.98866 D39 1.41832 -0.00064 0.00000 -0.08982 -0.08915 1.32917 D40 1.45006 -0.00159 0.00000 -0.14499 -0.14661 1.30345 D41 -0.70881 -0.00159 0.00000 -0.14793 -0.14863 -0.85745 D42 -2.67639 -0.00143 0.00000 -0.14681 -0.14642 -2.82280 D43 -2.37821 -0.00121 0.00000 -0.12796 -0.12857 -2.50678 D44 1.74611 -0.00122 0.00000 -0.13089 -0.13060 1.61551 D45 -0.22146 -0.00105 0.00000 -0.12977 -0.12838 -0.34984 D46 0.70952 0.00125 0.00000 0.10618 0.10609 0.81561 D47 -1.56990 0.00218 0.00000 0.14036 0.13851 -1.43139 D48 2.89119 0.00145 0.00000 0.09538 0.09542 2.98661 D49 -1.19839 0.00068 0.00000 0.09442 0.09541 -1.10298 D50 2.80538 0.00161 0.00000 0.12860 0.12783 2.93320 D51 0.98328 0.00088 0.00000 0.08362 0.08474 1.06802 D52 2.47744 0.00129 0.00000 0.11672 0.11685 2.59429 D53 0.19802 0.00221 0.00000 0.15090 0.14927 0.34729 D54 -1.62407 0.00149 0.00000 0.10592 0.10618 -1.51789 Item Value Threshold Converged? Maximum Force 0.003171 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.604313 0.001800 NO RMS Displacement 0.108565 0.001200 NO Predicted change in Energy=-4.405213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.682391 0.437302 -0.362042 2 6 0 -3.641328 -1.010277 -0.416560 3 6 0 -4.811726 -1.752457 0.040521 4 6 0 -5.940421 -1.118363 0.427647 5 6 0 -5.999224 0.331542 0.449792 6 6 0 -4.924690 1.066682 0.094606 7 1 0 -4.743323 -2.840543 0.032979 8 1 0 -6.829904 -1.666319 0.736726 9 1 0 -6.933266 0.795070 0.766066 10 1 0 -4.947645 2.156288 0.115008 11 16 0 -1.224292 -0.418057 0.702119 12 6 0 -2.454319 -1.663332 -0.700444 13 1 0 -2.345174 -2.715152 -0.448725 14 1 0 -1.774945 -1.361397 -1.495779 15 6 0 -2.556974 1.193389 -0.563893 16 1 0 -1.737363 0.996137 -1.242160 17 1 0 -2.537202 2.230374 -0.237853 18 8 0 -1.404509 -0.723620 2.081760 19 8 0 0.026745 -0.271615 0.021258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449188 0.000000 3 C 2.496498 1.459310 0.000000 4 C 2.853490 2.451570 1.351256 0.000000 5 C 2.457229 2.847933 2.433251 1.451267 0.000000 6 C 1.465590 2.494408 2.821920 2.432499 1.349523 7 H 3.467837 2.183198 1.090260 2.134176 3.437026 8 H 3.941998 3.453618 2.136624 1.089479 2.182615 9 H 3.459597 3.936335 3.393706 2.182085 1.089642 10 H 2.187089 3.466434 3.911817 3.436087 2.132509 11 S 2.811820 2.728411 3.884330 4.775734 4.839995 12 C 2.456693 1.384218 2.472719 3.704387 4.227164 13 H 3.425440 2.141880 2.692587 4.030331 4.841670 14 H 2.856402 2.184349 3.425665 4.594542 4.949326 15 C 1.370756 2.460422 3.758621 4.216048 3.690450 16 H 2.206816 2.886589 4.318767 4.992501 4.633341 17 H 2.131194 3.428243 4.594986 4.820667 4.007994 18 O 3.536758 3.365580 4.102961 4.844214 4.988797 19 O 3.795678 3.767236 5.060047 6.040630 6.071223 6 7 8 9 10 6 C 0.000000 7 H 3.911918 0.000000 8 H 3.392853 2.495572 0.000000 9 H 2.135183 4.307081 2.463733 0.000000 10 H 1.090039 5.001680 4.306014 2.493889 0.000000 11 S 4.033171 4.324323 5.743017 5.836793 4.564572 12 C 3.766671 2.676429 4.605562 5.315576 4.633696 13 H 4.609923 2.449262 4.755855 5.903217 5.551719 14 H 4.283198 3.651882 5.534407 6.031133 5.003476 15 C 2.460844 4.626985 5.303533 4.591228 2.665218 16 H 3.457018 5.038044 6.077716 5.574119 3.673386 17 H 2.676716 5.536653 5.878886 4.732159 2.437260 18 O 4.421045 4.452701 5.668572 5.882569 4.971499 19 O 5.129633 5.417849 7.033543 7.080558 5.536069 11 12 13 14 15 11 S 0.000000 12 C 2.242958 0.000000 13 H 2.803117 1.087015 0.000000 14 H 2.454356 1.088702 1.803922 0.000000 15 C 2.444502 2.861825 3.915970 2.829649 0.000000 16 H 2.458335 2.807180 3.843520 2.371435 1.081997 17 H 3.101849 3.921965 4.953744 3.881267 1.087213 18 O 1.424519 3.118624 3.354758 3.652775 3.464474 19 O 1.431821 2.934862 3.437697 2.595210 3.027251 16 17 18 19 16 H 0.000000 17 H 1.780931 0.000000 18 O 3.757233 3.922968 0.000000 19 O 2.513066 3.591784 2.549209 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 -0.711207 0.847446 -0.442956 2 6 0 -0.640194 -0.580729 -0.678364 3 6 0 -1.758838 -1.409592 -0.241089 4 6 0 -2.872818 -0.863265 0.294140 5 6 0 -2.963799 0.570595 0.498935 6 6 0 -1.933615 1.377052 0.167939 7 1 0 -1.665729 -2.485974 -0.387373 8 1 0 -3.725971 -1.472567 0.590528 9 1 0 -3.884515 0.962475 0.930252 10 1 0 -1.980549 2.454813 0.324181 11 16 0 1.833392 -0.052923 0.344877 12 6 0 0.539470 -1.156583 -1.117505 13 1 0 0.690151 -2.227234 -1.005248 14 1 0 1.155457 -0.738843 -1.912064 15 6 0 0.379754 1.657640 -0.622852 16 1 0 1.155294 1.570341 -1.372274 17 1 0 0.397626 2.647372 -0.173249 18 8 0 1.755411 -0.529566 1.685021 19 8 0 3.031022 0.214691 -0.392805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0288121 0.6852744 0.6297228 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 336.6270043236 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 0.024189 0.010750 0.011132 Ang= 3.29 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) = 0.620059491581E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007179763 0.001253848 -0.001547832 2 6 -0.003518511 -0.003393504 -0.000569654 3 6 0.006660113 -0.000772354 -0.002034858 4 6 -0.004216104 0.005034299 0.001820112 5 6 -0.004480216 -0.005879134 0.001484782 6 6 0.007911112 0.001540212 -0.001394425 7 1 -0.000040770 0.000025400 -0.000184183 8 1 -0.000002349 0.000018332 0.000067546 9 1 -0.000046726 -0.000039647 -0.000027996 10 1 0.000096567 -0.000031277 -0.000083599 11 16 0.002525607 0.001332183 -0.004701773 12 6 0.001384502 0.001076961 0.004118098 13 1 0.000340230 -0.000473212 -0.001669135 14 1 -0.000373007 0.000854052 -0.000008240 15 6 0.004797009 0.001435766 0.005743685 16 1 -0.001590274 -0.002544874 -0.001899783 17 1 0.000606889 -0.000132343 -0.000462588 18 8 -0.003126145 0.000857822 0.000045456 19 8 0.000251837 -0.000162530 0.001304389 ------------------------------------------------------------------- Cartesian Forces: Max 0.007911112 RMS 0.002768682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005710621 RMS 0.001158446 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 --- -0.04151 0.00375 0.00520 0.01135 0.01216 Eigenvalues --- 0.01354 0.01468 0.01865 0.02288 0.02377 Eigenvalues --- 0.02576 0.02706 0.02761 0.02961 0.03374 Eigenvalues --- 0.03568 0.03752 0.03840 0.04932 0.05533 Eigenvalues --- 0.05657 0.05950 0.06156 0.07172 0.08956 Eigenvalues --- 0.10819 0.10917 0.11190 0.11519 0.11707 Eigenvalues --- 0.15067 0.15438 0.16158 0.23297 0.25579 Eigenvalues --- 0.25700 0.26173 0.26500 0.26995 0.27073 Eigenvalues --- 0.27792 0.28134 0.36808 0.39303 0.46083 Eigenvalues --- 0.49372 0.51387 0.52179 0.53388 0.53956 Eigenvalues --- 0.68153 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 0.68645 0.39357 -0.27996 -0.27687 0.16919 D24 A19 A34 D19 D22 1 0.16285 -0.15832 -0.15627 0.12277 0.11643 RFO step: Lambda0=3.654426365D-04 Lambda=-3.83138987D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09385481 RMS(Int)= 0.00486799 Iteration 2 RMS(Cart)= 0.00524445 RMS(Int)= 0.00089999 Iteration 3 RMS(Cart)= 0.00001305 RMS(Int)= 0.00089990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73857 0.00093 0.00000 0.02925 0.02903 2.76760 R2 2.76956 -0.00348 0.00000 -0.03227 -0.03246 2.73711 R3 2.59035 0.00314 0.00000 0.01172 0.01091 2.60126 R4 2.75770 -0.00283 0.00000 -0.02511 -0.02510 2.73260 R5 2.61579 0.00055 0.00000 -0.01090 -0.01013 2.60566 R6 2.55350 0.00495 0.00000 0.03049 0.03070 2.58420 R7 2.06029 -0.00003 0.00000 -0.00107 -0.00107 2.05923 R8 2.74250 -0.00295 0.00000 -0.02571 -0.02552 2.71698 R9 2.05882 0.00001 0.00000 -0.00049 -0.00049 2.05833 R10 2.55023 0.00571 0.00000 0.03325 0.03323 2.58346 R11 2.05913 0.00002 0.00000 -0.00078 -0.00078 2.05834 R12 2.05987 -0.00003 0.00000 -0.00123 -0.00123 2.05865 R13 4.23858 -0.00091 0.00000 0.16052 0.15981 4.39839 R14 4.61944 -0.00292 0.00000 -0.07587 -0.07514 4.54430 R15 2.69195 0.00026 0.00000 0.00015 0.00015 2.69210 R16 2.70575 -0.00042 0.00000 -0.00556 -0.00556 2.70019 R17 2.05416 0.00011 0.00000 -0.00746 -0.00746 2.04670 R18 2.05735 0.00001 0.00000 -0.00316 -0.00316 2.05419 R19 2.04468 0.00045 0.00000 0.00765 0.00765 2.05232 R20 2.05453 -0.00025 0.00000 -0.00682 -0.00682 2.04772 A1 2.05409 0.00065 0.00000 0.00557 0.00627 2.06036 A2 2.12019 -0.00113 0.00000 -0.02602 -0.02814 2.09205 A3 2.10011 0.00039 0.00000 0.01627 0.01715 2.11726 A4 2.06407 0.00038 0.00000 -0.00255 -0.00305 2.06102 A5 2.09818 -0.00036 0.00000 -0.01649 -0.01737 2.08081 A6 2.10837 -0.00013 0.00000 0.01372 0.01460 2.12297 A7 2.11882 0.00001 0.00000 0.00001 -0.00007 2.11875 A8 2.04326 -0.00004 0.00000 0.01018 0.01020 2.05346 A9 2.12083 0.00003 0.00000 -0.00996 -0.00995 2.11088 A10 2.10254 -0.00044 0.00000 0.00086 0.00100 2.10355 A11 2.12612 0.00025 0.00000 -0.01092 -0.01099 2.11513 A12 2.05451 0.00019 0.00000 0.01004 0.00996 2.06447 A13 2.10360 -0.00046 0.00000 -0.00002 -0.00011 2.10349 A14 2.05348 0.00018 0.00000 0.01083 0.01087 2.06435 A15 2.12609 0.00029 0.00000 -0.01081 -0.01077 2.11532 A16 2.12116 -0.00014 0.00000 -0.00263 -0.00306 2.11809 A17 2.04087 -0.00005 0.00000 0.01210 0.01231 2.05318 A18 2.12096 0.00019 0.00000 -0.00949 -0.00926 2.11171 A19 1.31105 0.00055 0.00000 -0.03050 -0.03294 1.27811 A20 2.00110 -0.00056 0.00000 -0.01360 -0.01769 1.98341 A21 1.81171 0.00045 0.00000 0.03709 0.03825 1.84995 A22 2.18220 -0.00176 0.00000 -0.09651 -0.09667 2.08553 A23 1.73417 0.00076 0.00000 0.08175 0.08223 1.81640 A24 2.20560 0.00066 0.00000 0.01409 0.01486 2.22046 A25 1.65097 0.00091 0.00000 -0.03546 -0.03492 1.61605 A26 2.08877 -0.00060 0.00000 0.02461 0.02423 2.11300 A27 2.15808 0.00024 0.00000 0.00293 0.00075 2.15882 A28 1.91490 0.00080 0.00000 0.02042 0.02130 1.93620 A29 1.53142 -0.00097 0.00000 -0.04956 -0.05051 1.48091 A30 1.95505 0.00004 0.00000 -0.00008 -0.00009 1.95496 A31 1.57852 0.00091 0.00000 0.00617 0.00506 1.58358 A32 2.23150 -0.00135 0.00000 -0.05609 -0.05777 2.17374 A33 2.09079 0.00021 0.00000 0.02587 0.02671 2.11749 A34 1.36076 -0.00030 0.00000 0.04488 0.04860 1.40937 A35 2.05277 -0.00048 0.00000 -0.05532 -0.05541 1.99736 A36 1.92633 0.00093 0.00000 0.02426 0.02509 1.95143 D1 -0.04676 0.00026 0.00000 0.02395 0.02342 -0.02334 D2 -3.02006 0.00095 0.00000 0.05792 0.05655 -2.96350 D3 2.95312 -0.00042 0.00000 -0.00816 -0.00844 2.94467 D4 -0.02017 0.00027 0.00000 0.02581 0.02469 0.00452 D5 -0.00364 -0.00033 0.00000 -0.01265 -0.01235 -0.01599 D6 -3.12431 -0.00028 0.00000 -0.01187 -0.01191 -3.13621 D7 -3.00523 0.00048 0.00000 0.02266 0.02385 -2.98137 D8 0.15729 0.00052 0.00000 0.02344 0.02430 0.18159 D9 -0.68862 0.00031 0.00000 -0.08816 -0.08935 -0.77797 D10 0.62116 0.00093 0.00000 -0.01446 -0.01578 0.60537 D11 -2.82816 0.00019 0.00000 -0.03505 -0.03518 -2.86334 D12 2.30757 -0.00038 0.00000 -0.12208 -0.12331 2.18426 D13 -2.66584 0.00024 0.00000 -0.04838 -0.04974 -2.71558 D14 0.16804 -0.00050 0.00000 -0.06897 -0.06914 0.09890 D15 0.07144 -0.00011 0.00000 -0.02388 -0.02330 0.04814 D16 -3.09511 0.00005 0.00000 -0.01371 -0.01340 -3.10851 D17 3.04371 -0.00082 0.00000 -0.06111 -0.06053 2.98318 D18 -0.12284 -0.00067 0.00000 -0.05093 -0.05063 -0.17348 D19 0.79552 -0.00105 0.00000 0.01194 0.01083 0.80636 D20 2.81671 0.00030 0.00000 0.02175 0.02146 2.83817 D21 -0.78131 -0.00052 0.00000 0.09500 0.09476 -0.68655 D22 -2.17345 -0.00040 0.00000 0.04846 0.04705 -2.12640 D23 -0.15226 0.00096 0.00000 0.05827 0.05767 -0.09458 D24 2.53290 0.00014 0.00000 0.13152 0.13097 2.66388 D25 -0.04377 -0.00003 0.00000 0.01047 0.01043 -0.03334 D26 3.10341 0.00008 0.00000 0.01476 0.01457 3.11797 D27 3.12390 -0.00019 0.00000 -0.00045 -0.00009 3.12381 D28 -0.01212 -0.00008 0.00000 0.00383 0.00405 -0.00807 D29 -0.00936 0.00002 0.00000 0.00184 0.00163 -0.00772 D30 3.13767 0.00008 0.00000 0.00359 0.00364 3.14131 D31 3.12688 -0.00009 0.00000 -0.00234 -0.00245 3.12443 D32 -0.00928 -0.00002 0.00000 -0.00059 -0.00044 -0.00972 D33 0.03292 0.00016 0.00000 -0.00075 -0.00058 0.03234 D34 -3.13056 0.00011 0.00000 -0.00130 -0.00078 -3.13134 D35 -3.11434 0.00009 0.00000 -0.00250 -0.00258 -3.11692 D36 0.00537 0.00004 0.00000 -0.00305 -0.00278 0.00259 D37 -0.82777 -0.00003 0.00000 -0.05426 -0.05501 -0.88278 D38 -2.98866 -0.00007 0.00000 -0.07135 -0.07189 -3.06056 D39 1.32917 0.00015 0.00000 -0.05502 -0.05464 1.27453 D40 1.30345 -0.00174 0.00000 -0.17157 -0.17164 1.13181 D41 -0.85745 -0.00179 0.00000 -0.18866 -0.18852 -1.04597 D42 -2.82280 -0.00156 0.00000 -0.17233 -0.17127 -2.99407 D43 -2.50678 -0.00084 0.00000 -0.12513 -0.12553 -2.63231 D44 1.61551 -0.00089 0.00000 -0.14222 -0.14242 1.47309 D45 -0.34984 -0.00066 0.00000 -0.12589 -0.12516 -0.47501 D46 0.81561 -0.00024 0.00000 0.06405 0.06449 0.88010 D47 -1.43139 0.00135 0.00000 0.13099 0.13114 -1.30025 D48 2.98661 0.00042 0.00000 0.07838 0.07921 3.06582 D49 -1.10298 0.00003 0.00000 0.09772 0.09632 -1.00666 D50 2.93320 0.00162 0.00000 0.16466 0.16297 3.09618 D51 1.06802 0.00069 0.00000 0.11205 0.11104 1.17906 D52 2.59429 0.00010 0.00000 0.07987 0.07960 2.67389 D53 0.34729 0.00170 0.00000 0.14681 0.14625 0.49354 D54 -1.51789 0.00076 0.00000 0.09420 0.09432 -1.42357 Item Value Threshold Converged? Maximum Force 0.005711 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.499124 0.001800 NO RMS Displacement 0.094361 0.001200 NO Predicted change in Energy=-2.512835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.689777 0.431523 -0.402735 2 6 0 -3.656288 -1.030580 -0.480481 3 6 0 -4.806306 -1.764381 -0.000907 4 6 0 -5.920732 -1.120064 0.460579 5 6 0 -5.962341 0.315905 0.519133 6 6 0 -4.885062 1.058445 0.122783 7 1 0 -4.761147 -2.852674 -0.032807 8 1 0 -6.793458 -1.676011 0.800683 9 1 0 -6.868486 0.791090 0.892652 10 1 0 -4.904758 2.146506 0.172832 11 16 0 -1.279537 -0.360411 0.748714 12 6 0 -2.465932 -1.662034 -0.773001 13 1 0 -2.328247 -2.716952 -0.569947 14 1 0 -1.749048 -1.290261 -1.500666 15 6 0 -2.541089 1.156337 -0.626329 16 1 0 -1.766898 0.880047 -1.336104 17 1 0 -2.465228 2.196594 -0.332539 18 8 0 -1.668634 -0.567914 2.103345 19 8 0 0.051017 -0.269514 0.235822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464552 0.000000 3 C 2.496016 1.446028 0.000000 4 C 2.851296 2.453835 1.367501 0.000000 5 C 2.455148 2.851338 2.436072 1.437764 0.000000 6 C 1.448415 2.497566 2.826632 2.435696 1.367110 7 H 3.474281 2.177419 1.089696 2.142429 3.433277 8 H 3.939892 3.449608 2.144558 1.089220 2.176638 9 H 3.451305 3.939821 3.403155 2.176565 1.089227 10 H 2.179133 3.475539 3.915982 3.432999 2.142314 11 S 2.786082 2.758440 3.869259 4.711771 4.736957 12 C 2.453136 1.378858 2.466567 3.708246 4.219801 13 H 3.434329 2.148382 2.715137 4.064232 4.857051 14 H 2.817166 2.178480 3.438152 4.612851 4.940768 15 C 1.376529 2.459175 3.748726 4.217268 3.704507 16 H 2.183991 2.819997 4.244261 4.948015 4.621894 17 H 2.149400 3.443132 4.613019 4.854869 4.061051 18 O 3.371103 3.292565 3.962878 4.591719 4.661200 19 O 3.859113 3.851808 5.087657 6.036202 6.048426 6 7 8 9 10 6 C 0.000000 7 H 3.916173 0.000000 8 H 3.402759 2.491892 0.000000 9 H 2.144329 4.309799 2.469954 0.000000 10 H 1.089390 5.005468 4.309643 2.492292 0.000000 11 S 3.924889 4.352443 5.668936 5.708154 4.445054 12 C 3.749083 2.689521 4.604797 5.307984 4.620330 13 H 4.612027 2.495184 4.785425 5.921091 5.553679 14 H 4.241060 3.697092 5.557975 6.022345 4.956861 15 C 2.462714 4.620940 5.304827 4.600768 2.684404 16 H 3.447191 4.959568 6.030390 5.567896 3.704993 17 H 2.712618 5.554834 5.917333 4.781758 2.491830 18 O 4.112552 4.398513 5.402651 5.509186 4.644078 19 O 5.112840 5.468254 7.010289 7.031062 5.513695 11 12 13 14 15 11 S 0.000000 12 C 2.327525 0.000000 13 H 2.896885 1.083069 0.000000 14 H 2.478865 1.087030 1.799210 0.000000 15 C 2.404741 2.823185 3.879541 2.716180 0.000000 16 H 2.474414 2.695906 3.720283 2.176610 1.086044 17 H 3.018815 3.883686 4.921184 3.746410 1.083606 18 O 1.424598 3.179017 3.492842 3.676567 3.344449 19 O 1.428879 3.048257 3.507152 2.701397 3.081456 16 17 18 19 16 H 0.000000 17 H 1.796693 0.000000 18 O 3.733103 3.769694 0.000000 19 O 2.664068 3.568783 2.556147 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 -0.682118 0.804095 -0.569701 2 6 0 -0.654839 -0.653582 -0.708788 3 6 0 -1.767629 -1.409097 -0.177852 4 6 0 -2.845721 -0.786801 0.388297 5 6 0 -2.882489 0.645517 0.507784 6 6 0 -1.836258 1.406215 0.065373 7 1 0 -1.725276 -2.495093 -0.256953 8 1 0 -3.691910 -1.358265 0.767498 9 1 0 -3.759232 1.102905 0.964439 10 1 0 -1.851907 2.491312 0.160721 11 16 0 1.804450 -0.027565 0.372411 12 6 0 0.511150 -1.269658 -1.111488 13 1 0 0.662709 -2.331564 -0.961741 14 1 0 1.173944 -0.866955 -1.873176 15 6 0 0.447763 1.540282 -0.845799 16 1 0 1.168768 1.294878 -1.620020 17 1 0 0.544946 2.568008 -0.516349 18 8 0 1.513773 -0.290631 1.742002 19 8 0 3.094677 0.087380 -0.230746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931138 0.6979782 0.6518383 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 337.3587385241 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998793 0.047470 0.008464 0.009331 Ang= 5.63 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) = 0.477985489340E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-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 0.005033418 -0.002960890 -0.002697641 2 6 0.005174766 0.005571186 0.000283300 3 6 -0.012915598 0.002646724 0.004833202 4 6 0.009132742 -0.008990754 -0.003649912 5 6 0.008565090 0.009879443 -0.002982658 6 6 -0.012465653 -0.004385113 0.004302387 7 1 -0.000114410 0.000031356 -0.000257489 8 1 0.000021396 -0.000027956 -0.000097428 9 1 0.000069308 0.000015276 -0.000002300 10 1 0.000024297 -0.000013334 0.000029085 11 16 0.002287674 -0.000324594 -0.001916002 12 6 0.000120933 0.001182255 0.001424326 13 1 -0.000259105 -0.000820769 -0.000653272 14 1 -0.000156691 -0.000083030 -0.000071760 15 6 -0.000714637 -0.002797492 0.002349229 16 1 -0.000862583 0.000389606 -0.000414725 17 1 -0.000150963 -0.000189051 -0.000007979 18 8 -0.001826796 0.000874500 -0.000651487 19 8 -0.000963190 0.000002636 0.000181125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012915598 RMS 0.003931944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010838660 RMS 0.001727844 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 --- -0.04122 0.00186 0.00523 0.01135 0.01217 Eigenvalues --- 0.01352 0.01487 0.01857 0.02282 0.02366 Eigenvalues --- 0.02569 0.02704 0.02764 0.02961 0.03371 Eigenvalues --- 0.03569 0.03740 0.03765 0.04937 0.05558 Eigenvalues --- 0.05650 0.05915 0.06113 0.07146 0.09267 Eigenvalues --- 0.10546 0.10914 0.11206 0.11448 0.11752 Eigenvalues --- 0.15030 0.15432 0.16025 0.23824 0.25577 Eigenvalues --- 0.25701 0.26167 0.26525 0.26986 0.27058 Eigenvalues --- 0.27797 0.28134 0.36557 0.39340 0.46114 Eigenvalues --- 0.49372 0.51388 0.52112 0.53375 0.53954 Eigenvalues --- 0.68199 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.69241 -0.38868 0.27736 0.27324 -0.16860 A34 D24 A19 D19 D22 1 0.16640 -0.16086 0.15468 -0.12546 -0.11772 RFO step: Lambda0=1.490815881D-05 Lambda=-2.86698328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08200347 RMS(Int)= 0.00447292 Iteration 2 RMS(Cart)= 0.00463334 RMS(Int)= 0.00069661 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00069650 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76760 -0.00328 0.00000 -0.03883 -0.03915 2.72845 R2 2.73711 0.00401 0.00000 0.04039 0.04026 2.77737 R3 2.60126 -0.00232 0.00000 -0.00956 -0.01005 2.59121 R4 2.73260 0.00453 0.00000 0.04693 0.04683 2.77943 R5 2.60566 -0.00048 0.00000 -0.00866 -0.00826 2.59741 R6 2.58420 -0.01081 0.00000 -0.05862 -0.05848 2.52572 R7 2.05923 -0.00003 0.00000 0.00092 0.00092 2.06015 R8 2.71698 0.00430 0.00000 0.04529 0.04553 2.76251 R9 2.05833 -0.00003 0.00000 0.00157 0.00157 2.05990 R10 2.58346 -0.01084 0.00000 -0.05780 -0.05770 2.52577 R11 2.05834 -0.00005 0.00000 0.00140 0.00140 2.05974 R12 2.05865 -0.00001 0.00000 0.00133 0.00133 2.05998 R13 4.39839 -0.00115 0.00000 0.08387 0.08355 4.48193 R14 4.54430 -0.00157 0.00000 -0.07499 -0.07457 4.46973 R15 2.69210 -0.00025 0.00000 -0.00122 -0.00122 2.69088 R16 2.70019 -0.00096 0.00000 -0.00799 -0.00799 2.69220 R17 2.04670 0.00064 0.00000 -0.00090 -0.00090 2.04581 R18 2.05419 -0.00008 0.00000 -0.00122 -0.00122 2.05297 R19 2.05232 -0.00044 0.00000 0.00229 0.00229 2.05461 R20 2.04772 -0.00019 0.00000 -0.00241 -0.00241 2.04531 A1 2.06036 -0.00087 0.00000 0.00183 0.00214 2.06249 A2 2.09205 0.00027 0.00000 -0.01608 -0.01757 2.07448 A3 2.11726 0.00061 0.00000 0.01107 0.01205 2.12931 A4 2.06102 -0.00083 0.00000 -0.00231 -0.00267 2.05835 A5 2.08081 0.00089 0.00000 0.00609 0.00543 2.08625 A6 2.12297 0.00002 0.00000 -0.00163 -0.00065 2.12232 A7 2.11875 0.00003 0.00000 -0.00197 -0.00227 2.11648 A8 2.05346 -0.00001 0.00000 -0.01903 -0.01888 2.03458 A9 2.11088 -0.00002 0.00000 0.02103 0.02118 2.13206 A10 2.10355 0.00072 0.00000 0.00350 0.00354 2.10708 A11 2.11513 -0.00042 0.00000 0.01773 0.01771 2.13284 A12 2.06447 -0.00030 0.00000 -0.02119 -0.02122 2.04326 A13 2.10349 0.00076 0.00000 0.00282 0.00281 2.10630 A14 2.06435 -0.00034 0.00000 -0.02081 -0.02081 2.04354 A15 2.11532 -0.00042 0.00000 0.01801 0.01801 2.13334 A16 2.11809 0.00021 0.00000 -0.00242 -0.00278 2.11532 A17 2.05318 -0.00011 0.00000 -0.01908 -0.01890 2.03428 A18 2.11171 -0.00009 0.00000 0.02155 0.02173 2.13344 A19 1.27811 -0.00012 0.00000 -0.02030 -0.02207 1.25604 A20 1.98341 -0.00052 0.00000 -0.02729 -0.03131 1.95210 A21 1.84995 0.00031 0.00000 0.03638 0.03685 1.88680 A22 2.08553 -0.00163 0.00000 -0.11629 -0.11692 1.96862 A23 1.81640 0.00070 0.00000 0.08478 0.08495 1.90135 A24 2.22046 0.00086 0.00000 0.02758 0.02879 2.24925 A25 1.61605 -0.00060 0.00000 -0.05020 -0.05017 1.56588 A26 2.11300 0.00007 0.00000 0.02389 0.02435 2.13735 A27 2.15882 -0.00012 0.00000 -0.00981 -0.01129 2.14753 A28 1.93620 0.00086 0.00000 0.04450 0.04487 1.98106 A29 1.48091 0.00017 0.00000 -0.02416 -0.02475 1.45616 A30 1.95496 -0.00009 0.00000 -0.00334 -0.00296 1.95200 A31 1.58358 0.00012 0.00000 -0.01209 -0.01298 1.57060 A32 2.17374 -0.00009 0.00000 -0.02895 -0.03000 2.14374 A33 2.11749 -0.00009 0.00000 0.01848 0.01863 2.13613 A34 1.40937 0.00038 0.00000 0.06797 0.06975 1.47911 A35 1.99736 0.00000 0.00000 -0.03796 -0.03788 1.95948 A36 1.95143 0.00003 0.00000 0.00276 0.00342 1.95484 D1 -0.02334 0.00025 0.00000 0.03547 0.03510 0.01176 D2 -2.96350 -0.00016 0.00000 0.02406 0.02335 -2.94015 D3 2.94467 0.00035 0.00000 0.01637 0.01623 2.96091 D4 0.00452 -0.00006 0.00000 0.00496 0.00448 0.00900 D5 -0.01599 0.00000 0.00000 -0.01175 -0.01169 -0.02768 D6 -3.13621 -0.00004 0.00000 -0.01463 -0.01471 3.13226 D7 -2.98137 -0.00007 0.00000 0.01049 0.01094 -2.97044 D8 0.18159 -0.00010 0.00000 0.00761 0.00791 0.18950 D9 -0.77797 0.00005 0.00000 -0.06255 -0.06346 -0.84143 D10 0.60537 0.00062 0.00000 0.01531 0.01469 0.62006 D11 -2.86334 -0.00001 0.00000 -0.01417 -0.01418 -2.87751 D12 2.18426 0.00000 0.00000 -0.08335 -0.08425 2.10001 D13 -2.71558 0.00057 0.00000 -0.00548 -0.00610 -2.72168 D14 0.09890 -0.00006 0.00000 -0.03497 -0.03496 0.06393 D15 0.04814 -0.00032 0.00000 -0.03994 -0.03975 0.00839 D16 -3.10851 -0.00037 0.00000 -0.03737 -0.03738 3.13729 D17 2.98318 0.00020 0.00000 -0.02731 -0.02702 2.95616 D18 -0.17348 0.00015 0.00000 -0.02474 -0.02464 -0.19812 D19 0.80636 -0.00009 0.00000 0.02107 0.02094 0.82730 D20 2.83817 0.00056 0.00000 0.04875 0.04875 2.88693 D21 -0.68655 0.00010 0.00000 0.08343 0.08317 -0.60338 D22 -2.12640 -0.00042 0.00000 0.00928 0.00895 -2.11744 D23 -0.09458 0.00023 0.00000 0.03696 0.03676 -0.05782 D24 2.66388 -0.00022 0.00000 0.07164 0.07118 2.73506 D25 -0.03334 0.00015 0.00000 0.01943 0.01938 -0.01396 D26 3.11797 0.00003 0.00000 0.01421 0.01402 3.13199 D27 3.12381 0.00020 0.00000 0.01713 0.01723 3.14104 D28 -0.00807 0.00008 0.00000 0.01190 0.01187 0.00381 D29 -0.00772 0.00006 0.00000 0.00595 0.00576 -0.00196 D30 3.14131 -0.00004 0.00000 0.00337 0.00332 -3.13856 D31 3.12443 0.00018 0.00000 0.01124 0.01106 3.13549 D32 -0.00972 0.00008 0.00000 0.00866 0.00862 -0.00111 D33 0.03234 -0.00011 0.00000 -0.00923 -0.00930 0.02303 D34 -3.13134 -0.00008 0.00000 -0.00676 -0.00662 -3.13796 D35 -3.11692 -0.00001 0.00000 -0.00675 -0.00690 -3.12382 D36 0.00259 0.00002 0.00000 -0.00428 -0.00422 -0.00163 D37 -0.88278 0.00086 0.00000 -0.03816 -0.03889 -0.92167 D38 -3.06056 0.00080 0.00000 -0.05418 -0.05453 -3.11509 D39 1.27453 0.00079 0.00000 -0.04395 -0.04368 1.23085 D40 1.13181 -0.00090 0.00000 -0.16945 -0.16916 0.96265 D41 -1.04597 -0.00096 0.00000 -0.18546 -0.18480 -1.23076 D42 -2.99407 -0.00098 0.00000 -0.17524 -0.17394 3.11517 D43 -2.63231 0.00022 0.00000 -0.11490 -0.11558 -2.74790 D44 1.47309 0.00016 0.00000 -0.13091 -0.13122 1.34187 D45 -0.47501 0.00014 0.00000 -0.12069 -0.12037 -0.59538 D46 0.88010 -0.00021 0.00000 0.05005 0.05035 0.93045 D47 -1.30025 -0.00006 0.00000 0.08389 0.08421 -1.21604 D48 3.06582 -0.00025 0.00000 0.05167 0.05267 3.11849 D49 -1.00666 0.00023 0.00000 0.07632 0.07449 -0.93216 D50 3.09618 0.00039 0.00000 0.11016 0.10836 -3.07865 D51 1.17906 0.00020 0.00000 0.07794 0.07682 1.25588 D52 2.67389 -0.00008 0.00000 0.06346 0.06335 2.73724 D53 0.49354 0.00007 0.00000 0.09730 0.09722 0.59076 D54 -1.42357 -0.00012 0.00000 0.06508 0.06568 -1.35790 Item Value Threshold Converged? Maximum Force 0.010839 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.489054 0.001800 NO RMS Displacement 0.082700 0.001200 NO Predicted change in Energy=-1.866010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678083 0.414970 -0.425224 2 6 0 -3.645015 -1.026137 -0.507521 3 6 0 -4.813517 -1.771398 -0.015106 4 6 0 -5.879421 -1.138778 0.484908 5 6 0 -5.908548 0.320095 0.573622 6 6 0 -4.868428 1.049537 0.158286 7 1 0 -4.766665 -2.857882 -0.091646 8 1 0 -6.756932 -1.675323 0.845891 9 1 0 -6.806068 0.773933 0.993759 10 1 0 -4.861688 2.138094 0.215730 11 16 0 -1.334361 -0.320006 0.774891 12 6 0 -2.466463 -1.659976 -0.821342 13 1 0 -2.321066 -2.722599 -0.674016 14 1 0 -1.733724 -1.242934 -1.506473 15 6 0 -2.527881 1.118667 -0.674346 16 1 0 -1.797957 0.810519 -1.418910 17 1 0 -2.415086 2.160258 -0.402679 18 8 0 -1.927430 -0.418691 2.065695 19 8 0 0.046381 -0.286698 0.425507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443834 0.000000 3 C 2.497521 1.470810 0.000000 4 C 2.844005 2.447483 1.336552 0.000000 5 C 2.445745 2.846892 2.433112 1.461858 0.000000 6 C 1.469721 2.499692 2.826792 2.432594 1.336577 7 H 3.465234 2.187771 1.090185 2.127430 3.441804 8 H 3.932476 3.455024 2.127770 1.090052 2.185309 9 H 3.453499 3.935270 3.386263 2.185422 1.089966 10 H 2.186527 3.466374 3.916597 3.441821 2.128174 11 S 2.733770 2.735383 3.851644 4.627316 4.623140 12 C 2.435228 1.374489 2.484169 3.691371 4.208866 13 H 3.427496 2.158366 2.747955 4.063678 4.866684 14 H 2.774577 2.167473 3.462452 4.600354 4.919249 15 C 1.371210 2.424048 3.743155 4.203897 3.691078 16 H 2.163041 2.759630 4.210767 4.907406 4.594307 17 H 2.154461 3.417138 4.621753 4.865498 4.067388 18 O 3.156652 3.152861 3.806448 4.316903 4.315250 19 O 3.884291 3.878623 5.100695 5.987044 5.987597 6 7 8 9 10 6 C 0.000000 7 H 3.916727 0.000000 8 H 3.385869 2.497716 0.000000 9 H 2.128009 4.304341 2.454207 0.000000 10 H 1.090093 5.006325 4.304788 2.499376 0.000000 11 S 3.839984 4.355733 5.589830 5.584280 4.335545 12 C 3.751076 2.694136 4.603045 5.296289 4.608466 13 H 4.627179 2.517620 4.804561 5.926419 5.556324 14 H 4.225307 3.715983 5.563560 6.003964 4.917468 15 C 2.485200 4.600505 5.291727 4.604813 2.697800 16 H 3.460126 4.902247 5.991675 5.559091 3.717654 17 H 2.750867 5.550532 5.926401 4.811721 2.523645 18 O 3.800443 4.320305 5.137230 5.135417 4.309221 19 O 5.100223 5.481227 6.956297 6.957291 5.478391 11 12 13 14 15 11 S 0.000000 12 C 2.371736 0.000000 13 H 2.974116 1.082595 0.000000 14 H 2.493172 1.086387 1.796487 0.000000 15 C 2.365282 2.783207 3.846830 2.626838 0.000000 16 H 2.511129 2.628181 3.648483 2.056322 1.087254 17 H 2.950653 3.843450 4.891294 3.642023 1.082329 18 O 1.423954 3.188468 3.601244 3.671142 3.198724 19 O 1.424650 3.123285 3.570346 2.795659 3.132339 16 17 18 19 16 H 0.000000 17 H 1.798713 0.000000 18 O 3.697322 3.603007 0.000000 19 O 2.829724 3.568236 2.569741 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 -0.637251 0.719739 -0.688172 2 6 0 -0.634072 -0.724080 -0.682302 3 6 0 -1.777474 -1.413119 -0.064936 4 6 0 -2.795028 -0.728853 0.466794 5 6 0 -2.793530 0.733004 0.465932 6 6 0 -1.773041 1.413669 -0.064856 7 1 0 -1.754228 -2.502995 -0.076452 8 1 0 -3.653920 -1.223764 0.920204 9 1 0 -3.651716 1.230440 0.917707 10 1 0 -1.744137 2.503320 -0.076175 11 16 0 1.772204 0.010563 0.391225 12 6 0 0.508862 -1.400532 -1.036330 13 1 0 0.646478 -2.454962 -0.833232 14 1 0 1.198656 -1.041672 -1.795040 15 6 0 0.504249 1.382576 -1.059441 16 1 0 1.174975 1.014185 -1.831798 17 1 0 0.653157 2.436243 -0.861836 18 8 0 1.269460 0.003531 1.723457 19 8 0 3.125439 -0.006559 -0.053846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9862009 0.7189988 0.6759486 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 339.0199685788 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998269 0.057681 0.009931 0.005790 Ang= 6.74 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) = 0.566583776657E-02 A.U. after 18 cycles NFock= 17 Conv=0.18D-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 -0.006105715 0.012854562 0.003393552 2 6 -0.004585066 -0.016909807 0.001026168 3 6 0.020128128 -0.006499815 -0.009663206 4 6 -0.015599763 0.013738802 0.007352136 5 6 -0.014915906 -0.015130152 0.005899897 6 6 0.019426888 0.008428673 -0.009176557 7 1 0.000224758 -0.000124878 0.000086011 8 1 -0.000218210 0.000014477 0.000026467 9 1 -0.000171726 -0.000022613 0.000128433 10 1 0.000140986 0.000149390 0.000128907 11 16 0.002884126 -0.000772334 0.000453231 12 6 -0.002485661 -0.000549944 -0.000678754 13 1 -0.001044472 0.000158608 0.000581570 14 1 0.000959664 -0.001067423 -0.000258631 15 6 0.000467715 0.003911573 -0.001021087 16 1 0.001286438 0.000934626 0.000610745 17 1 -0.000849156 0.000297940 0.000209031 18 8 0.000470050 0.000295777 0.001038492 19 8 -0.000013080 0.000292540 -0.000136405 ------------------------------------------------------------------- Cartesian Forces: Max 0.020128128 RMS 0.006766183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019433849 RMS 0.003125938 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04120 -0.00458 0.00533 0.01134 0.01218 Eigenvalues --- 0.01349 0.01490 0.01853 0.02287 0.02382 Eigenvalues --- 0.02558 0.02700 0.02758 0.02960 0.03364 Eigenvalues --- 0.03558 0.03689 0.03757 0.04923 0.05582 Eigenvalues --- 0.05644 0.05880 0.06062 0.07137 0.09934 Eigenvalues --- 0.10440 0.10913 0.11252 0.11428 0.11821 Eigenvalues --- 0.15017 0.15444 0.16012 0.25556 0.25697 Eigenvalues --- 0.25739 0.26169 0.26735 0.27024 0.27218 Eigenvalues --- 0.27896 0.28134 0.36362 0.39340 0.46153 Eigenvalues --- 0.49373 0.51389 0.52091 0.53375 0.53957 Eigenvalues --- 0.68831 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.68840 -0.39557 0.27503 0.27122 -0.17452 A34 D24 A19 D19 D22 1 0.16567 -0.16554 0.15519 -0.12954 -0.12056 RFO step: Lambda0=6.656338071D-06 Lambda=-6.02482961D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06371168 RMS(Int)= 0.00342527 Iteration 2 RMS(Cart)= 0.00335304 RMS(Int)= 0.00062514 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00062511 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72845 0.01308 0.00000 0.06532 0.06520 2.79365 R2 2.77737 -0.00538 0.00000 -0.05276 -0.05281 2.72456 R3 2.59121 0.00261 0.00000 0.01258 0.01220 2.60341 R4 2.77943 -0.00570 0.00000 -0.04847 -0.04848 2.73095 R5 2.59741 -0.00108 0.00000 -0.00714 -0.00680 2.59061 R6 2.52572 0.01940 0.00000 0.06658 0.06664 2.59235 R7 2.06015 0.00013 0.00000 -0.00169 -0.00169 2.05846 R8 2.76251 -0.00483 0.00000 -0.04646 -0.04639 2.71612 R9 2.05990 0.00018 0.00000 -0.00153 -0.00153 2.05837 R10 2.52577 0.01943 0.00000 0.06777 0.06778 2.59355 R11 2.05974 0.00018 0.00000 -0.00159 -0.00159 2.05815 R12 2.05998 0.00016 0.00000 -0.00121 -0.00121 2.05877 R13 4.48193 0.00324 0.00000 0.13458 0.13423 4.61616 R14 4.46973 0.00290 0.00000 -0.06925 -0.06883 4.40091 R15 2.69088 0.00073 0.00000 0.00106 0.00106 2.69194 R16 2.69220 0.00003 0.00000 -0.00648 -0.00648 2.68572 R17 2.04581 -0.00022 0.00000 -0.00643 -0.00643 2.03938 R18 2.05297 0.00040 0.00000 0.00039 0.00039 2.05337 R19 2.05461 0.00018 0.00000 0.00292 0.00292 2.05753 R20 2.04531 0.00025 0.00000 -0.00029 -0.00029 2.04501 A1 2.06249 0.00063 0.00000 -0.00014 0.00006 2.06255 A2 2.07448 -0.00003 0.00000 -0.01614 -0.01674 2.05774 A3 2.12931 -0.00064 0.00000 0.01175 0.01185 2.14116 A4 2.05835 0.00104 0.00000 0.00021 -0.00020 2.05815 A5 2.08625 -0.00077 0.00000 -0.01175 -0.01185 2.07440 A6 2.12232 -0.00032 0.00000 0.01557 0.01586 2.13818 A7 2.11648 -0.00018 0.00000 0.00051 0.00042 2.11690 A8 2.03458 -0.00008 0.00000 0.01573 0.01578 2.05036 A9 2.13206 0.00026 0.00000 -0.01623 -0.01619 2.11587 A10 2.10708 -0.00071 0.00000 -0.00104 -0.00106 2.10602 A11 2.13284 0.00047 0.00000 -0.01639 -0.01638 2.11646 A12 2.04326 0.00024 0.00000 0.01744 0.01745 2.06071 A13 2.10630 -0.00067 0.00000 -0.00073 -0.00080 2.10551 A14 2.04354 0.00023 0.00000 0.01747 0.01750 2.06104 A15 2.13334 0.00045 0.00000 -0.01674 -0.01671 2.11663 A16 2.11532 -0.00011 0.00000 0.00141 0.00122 2.11654 A17 2.03428 -0.00002 0.00000 0.01701 0.01709 2.05137 A18 2.13344 0.00014 0.00000 -0.01827 -0.01819 2.11525 A19 1.25604 0.00232 0.00000 -0.00942 -0.01057 1.24547 A20 1.95210 -0.00083 0.00000 -0.03410 -0.03702 1.91508 A21 1.88680 0.00032 0.00000 0.04448 0.04378 1.93059 A22 1.96862 -0.00048 0.00000 -0.12611 -0.12664 1.84198 A23 1.90135 -0.00038 0.00000 0.09957 0.09913 2.00047 A24 2.24925 0.00009 0.00000 0.01606 0.01763 2.26687 A25 1.56588 0.00083 0.00000 -0.02449 -0.02403 1.54186 A26 2.13735 -0.00099 0.00000 0.02148 0.02122 2.15857 A27 2.14753 0.00084 0.00000 -0.01001 -0.01133 2.13620 A28 1.98106 0.00067 0.00000 0.03714 0.03698 2.01804 A29 1.45616 -0.00097 0.00000 -0.05026 -0.05080 1.40536 A30 1.95200 0.00005 0.00000 -0.00050 0.00025 1.95225 A31 1.57060 -0.00013 0.00000 0.01635 0.01621 1.58681 A32 2.14374 0.00026 0.00000 -0.02059 -0.02235 2.12139 A33 2.13613 -0.00009 0.00000 0.00813 0.00835 2.14447 A34 1.47911 -0.00112 0.00000 0.06324 0.06485 1.54396 A35 1.95948 0.00119 0.00000 -0.04558 -0.04594 1.91354 A36 1.95484 -0.00013 0.00000 -0.00039 0.00029 1.95514 D1 0.01176 -0.00015 0.00000 0.03066 0.03040 0.04216 D2 -2.94015 0.00013 0.00000 0.00567 0.00533 -2.93482 D3 2.96091 -0.00041 0.00000 0.00651 0.00647 2.96738 D4 0.00900 -0.00013 0.00000 -0.01848 -0.01860 -0.00960 D5 -0.02768 0.00005 0.00000 -0.00648 -0.00614 -0.03381 D6 3.13226 -0.00010 0.00000 -0.01579 -0.01576 3.11651 D7 -2.97044 0.00024 0.00000 0.02176 0.02240 -2.94804 D8 0.18950 0.00009 0.00000 0.01245 0.01278 0.20228 D9 -0.84143 0.00156 0.00000 -0.02968 -0.03045 -0.87188 D10 0.62006 0.00012 0.00000 0.05779 0.05720 0.67726 D11 -2.87751 0.00022 0.00000 0.01203 0.01180 -2.86571 D12 2.10001 0.00144 0.00000 -0.05632 -0.05708 2.04294 D13 -2.72168 0.00000 0.00000 0.03115 0.03057 -2.69111 D14 0.06393 0.00010 0.00000 -0.01462 -0.01483 0.04910 D15 0.00839 0.00025 0.00000 -0.03744 -0.03715 -0.02876 D16 3.13729 0.00023 0.00000 -0.03686 -0.03676 3.10053 D17 2.95616 -0.00008 0.00000 -0.01507 -0.01435 2.94181 D18 -0.19812 -0.00010 0.00000 -0.01449 -0.01397 -0.21209 D19 0.82730 -0.00147 0.00000 0.00241 0.00234 0.82964 D20 2.88693 -0.00038 0.00000 0.03769 0.03784 2.92476 D21 -0.60338 -0.00077 0.00000 0.07770 0.07737 -0.52601 D22 -2.11744 -0.00132 0.00000 -0.02167 -0.02196 -2.13940 D23 -0.05782 -0.00024 0.00000 0.01362 0.01354 -0.04428 D24 2.73506 -0.00063 0.00000 0.05362 0.05308 2.78813 D25 -0.01396 -0.00016 0.00000 0.01902 0.01916 0.00521 D26 3.13199 -0.00007 0.00000 0.01415 0.01418 -3.13701 D27 3.14104 -0.00013 0.00000 0.01817 0.01853 -3.12362 D28 0.00381 -0.00005 0.00000 0.01330 0.01354 0.01735 D29 -0.00196 0.00005 0.00000 0.00688 0.00679 0.00482 D30 -3.13856 0.00012 0.00000 0.00750 0.00749 -3.13107 D31 3.13549 -0.00004 0.00000 0.01143 0.01153 -3.13616 D32 -0.00111 0.00003 0.00000 0.01205 0.01223 0.01112 D33 0.02303 0.00003 0.00000 -0.01284 -0.01274 0.01029 D34 -3.13796 0.00018 0.00000 -0.00261 -0.00239 -3.14035 D35 -3.12382 -0.00005 0.00000 -0.01339 -0.01336 -3.13718 D36 -0.00163 0.00010 0.00000 -0.00315 -0.00301 -0.00463 D37 -0.92167 -0.00020 0.00000 -0.02945 -0.03007 -0.95174 D38 -3.11509 0.00028 0.00000 -0.05214 -0.05266 3.11543 D39 1.23085 0.00061 0.00000 -0.03201 -0.03154 1.19931 D40 0.96265 0.00018 0.00000 -0.16367 -0.16325 0.79940 D41 -1.23076 0.00066 0.00000 -0.18635 -0.18584 -1.41660 D42 3.11517 0.00099 0.00000 -0.16623 -0.16472 2.95045 D43 -2.74790 -0.00030 0.00000 -0.12360 -0.12456 -2.87246 D44 1.34187 0.00018 0.00000 -0.14628 -0.14716 1.19471 D45 -0.59538 0.00051 0.00000 -0.12616 -0.12603 -0.72141 D46 0.93045 -0.00102 0.00000 0.02077 0.02142 0.95187 D47 -1.21604 -0.00136 0.00000 0.04707 0.04673 -1.16931 D48 3.11849 -0.00084 0.00000 0.02483 0.02540 -3.13930 D49 -0.93216 -0.00100 0.00000 0.03473 0.03367 -0.89849 D50 -3.07865 -0.00134 0.00000 0.06103 0.05897 -3.01968 D51 1.25588 -0.00082 0.00000 0.03880 0.03765 1.29353 D52 2.73724 0.00006 0.00000 0.04141 0.04240 2.77964 D53 0.59076 -0.00028 0.00000 0.06771 0.06770 0.65846 D54 -1.35790 0.00023 0.00000 0.04547 0.04637 -1.31153 Item Value Threshold Converged? Maximum Force 0.019434 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.315608 0.001800 NO RMS Displacement 0.063817 0.001200 NO Predicted change in Energy=-3.298989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679016 0.415650 -0.434707 2 6 0 -3.651353 -1.060022 -0.518982 3 6 0 -4.804939 -1.786968 -0.040168 4 6 0 -5.880518 -1.135431 0.508016 5 6 0 -5.892275 0.297765 0.616048 6 6 0 -4.829734 1.041686 0.167496 7 1 0 -4.793298 -2.871455 -0.141707 8 1 0 -6.747997 -1.684041 0.872642 9 1 0 -6.763341 0.770881 1.067271 10 1 0 -4.828551 2.128311 0.245921 11 16 0 -1.341688 -0.273299 0.784541 12 6 0 -2.477116 -1.681466 -0.857099 13 1 0 -2.311119 -2.742999 -0.755851 14 1 0 -1.736849 -1.215991 -1.502099 15 6 0 -2.510043 1.098025 -0.691267 16 1 0 -1.827399 0.782622 -1.478668 17 1 0 -2.363126 2.134800 -0.418115 18 8 0 -2.088072 -0.251678 1.997672 19 8 0 0.064482 -0.300739 0.580083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478335 0.000000 3 C 2.504973 1.445155 0.000000 4 C 2.853277 2.455522 1.371815 0.000000 5 C 2.452854 2.855452 2.441112 1.437310 0.000000 6 C 1.441777 2.505396 2.836374 2.441298 1.372446 7 H 3.483179 2.174320 1.089293 2.148945 3.438880 8 H 3.941637 3.451843 2.149253 1.089240 2.173857 9 H 3.448939 3.943713 3.406515 2.173975 1.089127 10 H 2.172070 3.483724 3.925788 3.439090 2.149279 11 S 2.724761 2.766343 3.868519 4.628251 4.589373 12 C 2.453747 1.370893 2.469264 3.707403 4.213173 13 H 3.457072 2.164428 2.765020 4.113665 4.894183 14 H 2.752017 2.157816 3.446220 4.606196 4.903628 15 C 1.377663 2.447332 3.743482 4.217429 3.713351 16 H 2.157084 2.764623 4.187818 4.904448 4.598493 17 H 2.165022 3.446243 4.635252 4.891235 4.110849 18 O 2.982097 3.070963 3.727100 4.169261 4.084450 19 O 3.944210 3.948656 5.128825 6.003743 5.986856 6 7 8 9 10 6 C 0.000000 7 H 3.925507 0.000000 8 H 3.406838 2.501939 0.000000 9 H 2.149829 4.313850 2.462672 0.000000 10 H 1.089452 5.014894 4.314056 2.502128 0.000000 11 S 3.778412 4.418366 5.588034 5.528523 4.268027 12 C 3.741679 2.700474 4.607866 5.299898 4.610889 13 H 4.638948 2.560251 4.843476 5.957634 5.574107 14 H 4.177391 3.732708 5.565076 5.984559 4.878376 15 C 2.474190 4.612162 5.305276 4.614111 2.704679 16 H 3.433801 4.892474 5.985429 5.553869 3.713758 17 H 2.760796 5.571780 5.956231 4.840304 2.553293 18 O 3.541052 4.331100 5.003224 4.875388 4.030286 19 O 5.091727 5.543247 6.957656 6.928556 5.472999 11 12 13 14 15 11 S 0.000000 12 C 2.442767 0.000000 13 H 3.067902 1.079194 0.000000 14 H 2.504704 1.086594 1.793997 0.000000 15 C 2.328860 2.784627 3.846714 2.570982 0.000000 16 H 2.544209 2.623015 3.631316 2.000801 1.088798 17 H 2.879003 3.843122 4.889755 3.577017 1.082174 18 O 1.424516 3.216421 3.719990 3.647144 3.038117 19 O 1.421221 3.229801 3.659622 2.901373 3.193908 16 17 18 19 16 H 0.000000 17 H 1.800045 0.000000 18 O 3.636299 3.406900 0.000000 19 O 2.998557 3.580717 2.577878 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 -0.617250 0.632426 -0.781753 2 6 0 -0.647648 -0.835217 -0.606894 3 6 0 -1.789166 -1.413218 0.064913 4 6 0 -2.799433 -0.626747 0.557558 5 6 0 -2.752986 0.802469 0.412489 6 6 0 -1.699477 1.406693 -0.226761 7 1 0 -1.822983 -2.498247 0.155067 8 1 0 -3.657581 -1.062531 1.067575 9 1 0 -3.572563 1.387004 0.828193 10 1 0 -1.654444 2.489222 -0.340816 11 16 0 1.775117 0.055464 0.387868 12 6 0 0.476960 -1.560391 -0.904768 13 1 0 0.612237 -2.595029 -0.629295 14 1 0 1.185437 -1.248906 -1.667476 15 6 0 0.553837 1.204300 -1.228374 16 1 0 1.167242 0.725642 -1.990019 17 1 0 0.756231 2.264609 -1.151680 18 8 0 1.118089 0.321750 1.623446 19 8 0 3.161353 -0.073134 0.102066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9830696 0.7279682 0.6807556 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 339.3945125867 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997871 0.064691 0.005825 0.005859 Ang= 7.48 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) = 0.713555672189E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-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 0.008482824 -0.009219936 -0.000661309 2 6 0.004056675 0.008385102 -0.003603288 3 6 -0.017689653 0.004670164 0.008443167 4 6 0.012869225 -0.012305149 -0.007555905 5 6 0.012885928 0.013383709 -0.004764365 6 6 -0.018083890 -0.005873156 0.007491629 7 1 -0.000267952 0.000131673 0.000723325 8 1 0.000343605 -0.000342008 -0.000334822 9 1 0.000326588 0.000416375 -0.000322523 10 1 -0.000554488 -0.000171874 0.000239206 11 16 -0.002092987 -0.001386390 0.000449344 12 6 -0.001097108 0.002593152 -0.002186363 13 1 -0.001516117 -0.000473406 0.001760599 14 1 0.001202122 -0.002203250 -0.000405434 15 6 -0.003111492 0.001581476 -0.004293048 16 1 0.002129132 0.000541099 0.002128383 17 1 -0.001839824 0.000110983 0.000237141 18 8 0.003170611 -0.000613346 0.003248392 19 8 0.000786802 0.000774782 -0.000594129 ------------------------------------------------------------------- Cartesian Forces: Max 0.018083890 RMS 0.005806572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016756046 RMS 0.002661327 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04163 0.00131 0.00535 0.01134 0.01218 Eigenvalues --- 0.01347 0.01487 0.01850 0.02289 0.02371 Eigenvalues --- 0.02544 0.02697 0.02763 0.02961 0.03376 Eigenvalues --- 0.03551 0.03650 0.03748 0.04924 0.05608 Eigenvalues --- 0.05646 0.05854 0.06024 0.07195 0.10185 Eigenvalues --- 0.10408 0.10913 0.11299 0.11417 0.11850 Eigenvalues --- 0.14999 0.15460 0.16011 0.25570 0.25701 Eigenvalues --- 0.26149 0.26277 0.26896 0.27035 0.27688 Eigenvalues --- 0.28135 0.29729 0.36356 0.39393 0.46817 Eigenvalues --- 0.49373 0.51390 0.52093 0.53374 0.53957 Eigenvalues --- 0.69846 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 D21 1 -0.65846 -0.42976 0.25905 0.25570 -0.19777 D24 A19 A34 D19 D22 1 -0.18082 0.15847 0.14497 -0.13155 -0.11459 RFO step: Lambda0=2.888632132D-04 Lambda=-5.26958125D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.08559827 RMS(Int)= 0.00536517 Iteration 2 RMS(Cart)= 0.00538856 RMS(Int)= 0.00089360 Iteration 3 RMS(Cart)= 0.00002341 RMS(Int)= 0.00089337 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79365 -0.00595 0.00000 -0.01800 -0.01827 2.77538 R2 2.72456 0.00625 0.00000 0.01666 0.01654 2.74110 R3 2.60341 -0.00098 0.00000 -0.00647 -0.00723 2.59617 R4 2.73095 0.00563 0.00000 0.01078 0.01078 2.74172 R5 2.59061 -0.00076 0.00000 0.00575 0.00638 2.59700 R6 2.59235 -0.01676 0.00000 -0.01463 -0.01449 2.57786 R7 2.05846 -0.00020 0.00000 0.00075 0.00075 2.05921 R8 2.71612 0.00540 0.00000 0.00916 0.00930 2.72542 R9 2.05837 -0.00021 0.00000 0.00024 0.00024 2.05860 R10 2.59355 -0.01663 0.00000 -0.01602 -0.01602 2.57753 R11 2.05815 -0.00021 0.00000 0.00034 0.00034 2.05849 R12 2.05877 -0.00015 0.00000 0.00037 0.00037 2.05913 R13 4.61616 0.00129 0.00000 -0.12695 -0.12764 4.48852 R14 4.40091 0.00257 0.00000 0.11198 0.11283 4.51373 R15 2.69194 0.00110 0.00000 -0.00068 -0.00068 2.69127 R16 2.68572 0.00085 0.00000 0.00663 0.00663 2.69235 R17 2.03938 0.00040 0.00000 0.00608 0.00608 2.04546 R18 2.05337 0.00012 0.00000 0.00029 0.00029 2.05365 R19 2.05753 -0.00036 0.00000 -0.00359 -0.00359 2.05394 R20 2.04501 -0.00008 0.00000 0.00108 0.00108 2.04610 A1 2.06255 -0.00143 0.00000 -0.00276 -0.00225 2.06031 A2 2.05774 0.00127 0.00000 0.02455 0.02315 2.08089 A3 2.14116 0.00033 0.00000 -0.01637 -0.01587 2.12529 A4 2.05815 -0.00096 0.00000 0.00091 0.00031 2.05846 A5 2.07440 -0.00002 0.00000 0.01105 0.01073 2.08513 A6 2.13818 0.00102 0.00000 -0.01526 -0.01450 2.12367 A7 2.11690 -0.00004 0.00000 0.00241 0.00227 2.11916 A8 2.05036 0.00057 0.00000 -0.00365 -0.00358 2.04678 A9 2.11587 -0.00054 0.00000 0.00122 0.00128 2.11715 A10 2.10602 0.00124 0.00000 -0.00109 -0.00108 2.10495 A11 2.11646 -0.00117 0.00000 0.00390 0.00388 2.12034 A12 2.06071 -0.00007 0.00000 -0.00280 -0.00282 2.05789 A13 2.10551 0.00123 0.00000 -0.00095 -0.00107 2.10444 A14 2.06104 -0.00004 0.00000 -0.00311 -0.00305 2.05798 A15 2.11663 -0.00118 0.00000 0.00407 0.00412 2.12075 A16 2.11654 -0.00003 0.00000 0.00252 0.00215 2.11869 A17 2.05137 0.00064 0.00000 -0.00491 -0.00475 2.04662 A18 2.11525 -0.00061 0.00000 0.00233 0.00251 2.11775 A19 1.24547 -0.00168 0.00000 0.02137 0.01920 1.26466 A20 1.91508 0.00123 0.00000 0.03836 0.03435 1.94944 A21 1.93059 0.00099 0.00000 -0.04462 -0.04453 1.88605 A22 1.84198 0.00199 0.00000 0.13597 0.13563 1.97761 A23 2.00047 0.00005 0.00000 -0.10858 -0.10879 1.89168 A24 2.26687 -0.00216 0.00000 -0.01986 -0.01815 2.24872 A25 1.54186 0.00079 0.00000 0.04525 0.04561 1.58747 A26 2.15857 -0.00026 0.00000 -0.02943 -0.02953 2.12903 A27 2.13620 0.00038 0.00000 0.01854 0.01654 2.15274 A28 2.01804 -0.00080 0.00000 -0.04582 -0.04521 1.97283 A29 1.40536 0.00050 0.00000 0.04638 0.04501 1.45037 A30 1.95225 -0.00025 0.00000 -0.00071 0.00023 1.95248 A31 1.58681 0.00025 0.00000 -0.00279 -0.00360 1.58321 A32 2.12139 0.00033 0.00000 0.03350 0.03121 2.15260 A33 2.14447 -0.00020 0.00000 -0.01294 -0.01288 2.13159 A34 1.54396 -0.00133 0.00000 -0.09442 -0.09158 1.45238 A35 1.91354 0.00050 0.00000 0.05700 0.05668 1.97022 A36 1.95514 0.00008 0.00000 -0.00469 -0.00342 1.95172 D1 0.04216 -0.00056 0.00000 -0.03360 -0.03417 0.00799 D2 -2.93482 -0.00091 0.00000 -0.01052 -0.01130 -2.94612 D3 2.96738 0.00032 0.00000 -0.00916 -0.00957 2.95782 D4 -0.00960 -0.00003 0.00000 0.01392 0.01331 0.00371 D5 -0.03381 0.00034 0.00000 0.00718 0.00759 -0.02623 D6 3.11651 0.00043 0.00000 0.01557 0.01559 3.13209 D7 -2.94804 -0.00069 0.00000 -0.02399 -0.02287 -2.97091 D8 0.20228 -0.00060 0.00000 -0.01559 -0.01487 0.18741 D9 -0.87188 -0.00020 0.00000 0.05946 0.05817 -0.81371 D10 0.67726 -0.00162 0.00000 -0.05295 -0.05382 0.62345 D11 -2.86571 -0.00093 0.00000 -0.00466 -0.00476 -2.87047 D12 2.04294 0.00049 0.00000 0.08720 0.08578 2.12872 D13 -2.69111 -0.00092 0.00000 -0.02521 -0.02621 -2.71731 D14 0.04910 -0.00024 0.00000 0.02308 0.02285 0.07196 D15 -0.02876 0.00042 0.00000 0.04146 0.04197 0.01322 D16 3.10053 0.00028 0.00000 0.03969 0.03983 3.14036 D17 2.94181 0.00067 0.00000 0.02019 0.02114 2.96295 D18 -0.21209 0.00053 0.00000 0.01842 0.01900 -0.19309 D19 0.82964 0.00053 0.00000 -0.01375 -0.01454 0.81510 D20 2.92476 0.00003 0.00000 -0.04740 -0.04753 2.87724 D21 -0.52601 -0.00053 0.00000 -0.09579 -0.09643 -0.62244 D22 -2.13940 0.00036 0.00000 0.00869 0.00763 -2.13177 D23 -0.04428 -0.00014 0.00000 -0.02496 -0.02536 -0.06964 D24 2.78813 -0.00069 0.00000 -0.07335 -0.07426 2.71387 D25 0.00521 -0.00020 0.00000 -0.02241 -0.02236 -0.01715 D26 -3.13701 -0.00023 0.00000 -0.01714 -0.01729 3.12888 D27 -3.12362 -0.00006 0.00000 -0.02054 -0.02009 3.13948 D28 0.01735 -0.00009 0.00000 -0.01527 -0.01503 0.00232 D29 0.00482 0.00000 0.00000 -0.00581 -0.00608 -0.00126 D30 -3.13107 -0.00015 0.00000 -0.00629 -0.00635 -3.13742 D31 -3.13616 0.00003 0.00000 -0.01091 -0.01097 3.13605 D32 0.01112 -0.00012 0.00000 -0.01140 -0.01124 -0.00012 D33 0.01029 -0.00009 0.00000 0.01293 0.01301 0.02330 D34 -3.14035 -0.00018 0.00000 0.00419 0.00465 -3.13570 D35 -3.13718 0.00007 0.00000 0.01340 0.01326 -3.12392 D36 -0.00463 -0.00002 0.00000 0.00466 0.00490 0.00026 D37 -0.95174 0.00064 0.00000 0.05009 0.04897 -0.90277 D38 3.11543 0.00074 0.00000 0.07280 0.07207 -3.09568 D39 1.19931 0.00079 0.00000 0.05251 0.05314 1.25245 D40 0.79940 0.00198 0.00000 0.19522 0.19526 0.99467 D41 -1.41660 0.00208 0.00000 0.21792 0.21836 -1.19824 D42 2.95045 0.00212 0.00000 0.19763 0.19943 -3.13330 D43 -2.87246 0.00127 0.00000 0.15275 0.15152 -2.72094 D44 1.19471 0.00137 0.00000 0.17546 0.17462 1.36934 D45 -0.72141 0.00141 0.00000 0.15516 0.15570 -0.56572 D46 0.95187 -0.00109 0.00000 -0.04677 -0.04622 0.90565 D47 -1.16931 -0.00141 0.00000 -0.08012 -0.08056 -1.24987 D48 -3.13930 -0.00106 0.00000 -0.04654 -0.04553 3.09836 D49 -0.89849 -0.00155 0.00000 -0.05517 -0.05666 -0.95515 D50 -3.01968 -0.00187 0.00000 -0.08852 -0.09100 -3.11067 D51 1.29353 -0.00152 0.00000 -0.05494 -0.05597 1.23755 D52 2.77964 -0.00063 0.00000 -0.06386 -0.06328 2.71636 D53 0.65846 -0.00096 0.00000 -0.09722 -0.09762 0.56084 D54 -1.31153 -0.00060 0.00000 -0.06363 -0.06259 -1.37412 Item Value Threshold Converged? Maximum Force 0.016756 0.000450 NO RMS Force 0.002661 0.000300 NO Maximum Displacement 0.454673 0.001800 NO RMS Displacement 0.086139 0.001200 NO Predicted change in Energy=-3.475572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684925 0.427402 -0.418325 2 6 0 -3.650793 -1.038724 -0.497680 3 6 0 -4.806747 -1.772604 -0.017913 4 6 0 -5.902074 -1.128637 0.478533 5 6 0 -5.933135 0.310942 0.560240 6 6 0 -4.866944 1.052675 0.143725 7 1 0 -4.770272 -2.859735 -0.083009 8 1 0 -6.775271 -1.678150 0.828215 9 1 0 -6.828249 0.779400 0.967558 10 1 0 -4.874905 2.140576 0.204858 11 16 0 -1.296519 -0.328557 0.764135 12 6 0 -2.470210 -1.671907 -0.804156 13 1 0 -2.329718 -2.732842 -0.642000 14 1 0 -1.738917 -1.268339 -1.499395 15 6 0 -2.534252 1.139058 -0.656910 16 1 0 -1.791206 0.843838 -1.393168 17 1 0 -2.432765 2.180261 -0.377734 18 8 0 -1.847470 -0.443629 2.072353 19 8 0 0.072420 -0.285377 0.371702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468669 0.000000 3 C 2.501767 1.450857 0.000000 4 C 2.853307 2.455472 1.364145 0.000000 5 C 2.454709 2.854799 2.438068 1.442230 0.000000 6 C 1.450529 2.502873 2.830539 2.437563 1.363971 7 H 3.477885 2.177445 1.089689 2.143130 3.437908 8 H 3.941757 3.453872 2.144747 1.089365 2.176578 9 H 3.453267 3.943187 3.401520 2.176591 1.089307 10 H 2.177010 3.478500 3.920108 3.437692 2.143293 11 S 2.770229 2.763895 3.875381 4.683250 4.684948 12 C 2.455910 1.374272 2.467331 3.703799 4.217240 13 H 3.445832 2.153161 2.728959 4.073180 4.867711 14 H 2.798428 2.170582 3.443931 4.611247 4.932311 15 C 1.373836 2.452500 3.748377 4.215910 3.704002 16 H 2.170233 2.793565 4.222628 4.928809 4.610353 17 H 2.154546 3.443813 4.624976 4.870123 4.077589 18 O 3.215341 3.195494 3.859108 4.410138 4.421371 19 O 3.905104 3.896879 5.115654 6.034656 6.038032 6 7 8 9 10 6 C 0.000000 7 H 3.920167 0.000000 8 H 3.401124 2.499299 0.000000 9 H 2.144784 4.310714 2.462066 0.000000 10 H 1.089646 5.009683 4.310758 2.500013 0.000000 11 S 3.878226 4.380808 5.642892 5.645262 4.383406 12 C 3.750488 2.687243 4.604153 5.304750 4.619057 13 H 4.624394 2.506966 4.799672 5.929865 5.562854 14 H 4.227470 3.705106 5.563325 6.015014 4.935545 15 C 2.467778 4.617304 5.303631 4.605068 2.687812 16 H 3.444680 4.930295 6.011313 5.563181 3.707346 17 H 2.732873 5.563485 5.932875 4.805465 2.510983 18 O 3.882751 4.361872 5.230215 5.246383 4.396705 19 O 5.122467 5.503248 7.002792 7.007711 5.512631 11 12 13 14 15 11 S 0.000000 12 C 2.375221 0.000000 13 H 2.970741 1.082412 0.000000 14 H 2.490477 1.086745 1.796926 0.000000 15 C 2.388565 2.815548 3.877328 2.671686 0.000000 16 H 2.504632 2.671509 3.694170 2.115493 1.086899 17 H 2.981457 3.875879 4.921284 3.692207 1.082747 18 O 1.424157 3.189166 3.583402 3.667331 3.228846 19 O 1.424732 3.125712 3.576023 2.783551 3.143533 16 17 18 19 16 H 0.000000 17 H 1.796867 0.000000 18 O 3.697374 3.637347 0.000000 19 O 2.804103 3.594020 2.569675 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 -0.657282 0.748513 -0.659380 2 6 0 -0.648674 -0.719968 -0.681260 3 6 0 -1.777564 -1.415272 -0.092070 4 6 0 -2.826180 -0.734326 0.453468 5 6 0 -2.831916 0.707675 0.478556 6 6 0 -1.787970 1.414798 -0.041608 7 1 0 -1.760488 -2.504579 -0.115311 8 1 0 -3.679769 -1.255208 0.885652 9 1 0 -3.689523 1.206469 0.928336 10 1 0 -1.776877 2.504251 -0.024349 11 16 0 1.798430 0.001025 0.382210 12 6 0 0.498574 -1.384010 -1.043878 13 1 0 0.635845 -2.439846 -0.848986 14 1 0 1.184185 -1.020303 -1.804583 15 6 0 0.483120 1.431253 -1.006909 16 1 0 1.168103 1.094996 -1.780912 17 1 0 0.618186 2.480896 -0.778114 18 8 0 1.340002 -0.053123 1.729480 19 8 0 3.136599 0.006240 -0.106806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9859855 0.7075206 0.6629430 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 337.9752843410 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996994 -0.076644 -0.009218 -0.006664 Ang= -8.89 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) = 0.440052878821E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-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 0.004892643 -0.004053270 -0.000385326 2 6 0.003399312 0.003873472 -0.000392568 3 6 -0.010181341 0.002707128 0.004235434 4 6 0.007599762 -0.006936426 -0.003750114 5 6 0.007287306 0.007521100 -0.002607321 6 6 -0.010131587 -0.003469552 0.003574431 7 1 -0.000296007 0.000077132 0.000254224 8 1 0.000242633 -0.000268811 -0.000192077 9 1 0.000253088 0.000300698 -0.000100590 10 1 -0.000358526 -0.000097581 0.000170293 11 16 0.000490384 -0.000510491 0.000882549 12 6 -0.001731293 0.001216353 -0.001851632 13 1 -0.000555038 -0.000169522 0.000463859 14 1 0.000498506 -0.000642694 0.000330519 15 6 -0.001520773 -0.000457376 -0.001661311 16 1 0.000541626 0.000391816 0.000858350 17 1 -0.000771260 -0.000091448 0.000353999 18 8 0.000463022 0.000397181 0.000150590 19 8 -0.000122457 0.000212291 -0.000333309 ------------------------------------------------------------------- Cartesian Forces: Max 0.010181341 RMS 0.003187005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009591072 RMS 0.001458836 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04010 0.00460 0.00824 0.01135 0.01204 Eigenvalues --- 0.01347 0.01426 0.01854 0.02186 0.02321 Eigenvalues --- 0.02563 0.02703 0.02763 0.02958 0.03377 Eigenvalues --- 0.03576 0.03678 0.03757 0.04926 0.05570 Eigenvalues --- 0.05580 0.05812 0.06027 0.07218 0.10385 Eigenvalues --- 0.10460 0.10914 0.11326 0.11435 0.11832 Eigenvalues --- 0.15021 0.15463 0.16022 0.25574 0.25700 Eigenvalues --- 0.26162 0.26329 0.26940 0.27044 0.27724 Eigenvalues --- 0.28134 0.32714 0.36560 0.39777 0.48728 Eigenvalues --- 0.49374 0.51403 0.52120 0.53384 0.53959 Eigenvalues --- 0.71878 Eigenvectors required to have negative eigenvalues: R14 R13 D13 D10 D21 1 -0.66833 -0.42157 0.26329 0.26204 -0.19342 D24 A19 A34 D19 D22 1 -0.17909 0.15638 0.14994 -0.12969 -0.11535 RFO step: Lambda0=4.983798744D-05 Lambda=-7.88612826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02412473 RMS(Int)= 0.00025649 Iteration 2 RMS(Cart)= 0.00030223 RMS(Int)= 0.00004392 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77538 -0.00307 0.00000 -0.01597 -0.01601 2.75937 R2 2.74110 0.00322 0.00000 0.01343 0.01342 2.75452 R3 2.59617 -0.00135 0.00000 -0.00059 -0.00063 2.59555 R4 2.74172 0.00308 0.00000 0.01181 0.01181 2.75353 R5 2.59700 -0.00117 0.00000 -0.00109 -0.00108 2.59592 R6 2.57786 -0.00959 0.00000 -0.01899 -0.01898 2.55888 R7 2.05921 -0.00010 0.00000 0.00050 0.00050 2.05972 R8 2.72542 0.00305 0.00000 0.01088 0.01089 2.73631 R9 2.05860 -0.00012 0.00000 0.00035 0.00035 2.05896 R10 2.57753 -0.00941 0.00000 -0.01870 -0.01870 2.55883 R11 2.05849 -0.00012 0.00000 0.00039 0.00039 2.05888 R12 2.05913 -0.00009 0.00000 0.00047 0.00047 2.05960 R13 4.48852 0.00075 0.00000 -0.01305 -0.01303 4.47549 R14 4.51373 0.00027 0.00000 0.00542 0.00543 4.51917 R15 2.69127 -0.00007 0.00000 -0.00098 -0.00098 2.69029 R16 2.69235 -0.00002 0.00000 0.00070 0.00070 2.69306 R17 2.04546 0.00016 0.00000 0.00088 0.00088 2.04634 R18 2.05365 -0.00011 0.00000 -0.00089 -0.00089 2.05276 R19 2.05394 -0.00032 0.00000 -0.00222 -0.00222 2.05172 R20 2.04610 -0.00007 0.00000 0.00173 0.00173 2.04782 A1 2.06031 -0.00082 0.00000 -0.00238 -0.00235 2.05796 A2 2.08089 0.00067 0.00000 0.01137 0.01125 2.09214 A3 2.12529 0.00022 0.00000 -0.00823 -0.00815 2.11715 A4 2.05846 -0.00059 0.00000 0.00068 0.00067 2.05913 A5 2.08513 0.00021 0.00000 0.00524 0.00514 2.09027 A6 2.12367 0.00044 0.00000 -0.00418 -0.00412 2.11956 A7 2.11916 0.00000 0.00000 0.00045 0.00043 2.11959 A8 2.04678 0.00038 0.00000 -0.00158 -0.00158 2.04520 A9 2.11715 -0.00038 0.00000 0.00111 0.00111 2.11826 A10 2.10495 0.00069 0.00000 -0.00025 -0.00025 2.10470 A11 2.12034 -0.00074 0.00000 0.00104 0.00104 2.12138 A12 2.05789 0.00005 0.00000 -0.00078 -0.00078 2.05710 A13 2.10444 0.00071 0.00000 0.00026 0.00025 2.10469 A14 2.05798 0.00005 0.00000 -0.00100 -0.00099 2.05699 A15 2.12075 -0.00075 0.00000 0.00074 0.00075 2.12150 A16 2.11869 0.00001 0.00000 0.00121 0.00119 2.11988 A17 2.04662 0.00041 0.00000 -0.00160 -0.00159 2.04503 A18 2.11775 -0.00042 0.00000 0.00040 0.00041 2.11817 A19 1.26466 -0.00080 0.00000 0.00695 0.00679 1.27145 A20 1.94944 0.00015 0.00000 0.00818 0.00816 1.95759 A21 1.88605 0.00043 0.00000 -0.01143 -0.01140 1.87466 A22 1.97761 -0.00008 0.00000 0.00962 0.00959 1.98719 A23 1.89168 0.00023 0.00000 -0.01188 -0.01184 1.87984 A24 2.24872 -0.00018 0.00000 0.00085 0.00086 2.24958 A25 1.58747 -0.00001 0.00000 0.00707 0.00705 1.59452 A26 2.12903 -0.00020 0.00000 -0.00640 -0.00639 2.12265 A27 2.15274 0.00030 0.00000 0.00390 0.00387 2.15661 A28 1.97283 -0.00004 0.00000 -0.00449 -0.00442 1.96842 A29 1.45037 0.00002 0.00000 0.00149 0.00142 1.45179 A30 1.95248 -0.00006 0.00000 0.00145 0.00146 1.95394 A31 1.58321 -0.00004 0.00000 0.00593 0.00574 1.58895 A32 2.15260 0.00018 0.00000 0.01276 0.01275 2.16535 A33 2.13159 -0.00015 0.00000 -0.01156 -0.01153 2.12006 A34 1.45238 -0.00021 0.00000 -0.01431 -0.01421 1.43817 A35 1.97022 0.00005 0.00000 0.00538 0.00553 1.97575 A36 1.95172 0.00005 0.00000 0.00080 0.00080 1.95251 D1 0.00799 -0.00013 0.00000 -0.00784 -0.00785 0.00014 D2 -2.94612 -0.00052 0.00000 -0.01754 -0.01757 -2.96369 D3 2.95782 0.00033 0.00000 -0.00442 -0.00443 2.95339 D4 0.00371 -0.00005 0.00000 -0.01412 -0.01415 -0.01044 D5 -0.02623 0.00019 0.00000 0.00375 0.00375 -0.02248 D6 3.13209 0.00018 0.00000 0.00299 0.00298 3.13507 D7 -2.97091 -0.00034 0.00000 -0.00205 -0.00198 -2.97289 D8 0.18741 -0.00035 0.00000 -0.00282 -0.00275 0.18466 D9 -0.81371 -0.00031 0.00000 0.02495 0.02500 -0.78870 D10 0.62345 -0.00060 0.00000 0.01075 0.01073 0.63418 D11 -2.87047 -0.00030 0.00000 0.01807 0.01815 -2.85231 D12 2.12872 0.00006 0.00000 0.02929 0.02930 2.15802 D13 -2.71731 -0.00023 0.00000 0.01509 0.01503 -2.70229 D14 0.07196 0.00007 0.00000 0.02241 0.02245 0.09441 D15 0.01322 0.00002 0.00000 0.00827 0.00831 0.02153 D16 3.14036 -0.00004 0.00000 0.00591 0.00594 -3.13689 D17 2.96295 0.00038 0.00000 0.01928 0.01927 2.98222 D18 -0.19309 0.00032 0.00000 0.01691 0.01689 -0.17620 D19 0.81510 0.00026 0.00000 -0.00320 -0.00330 0.81180 D20 2.87724 0.00013 0.00000 -0.00592 -0.00596 2.87128 D21 -0.62244 0.00027 0.00000 -0.00940 -0.00944 -0.63187 D22 -2.13177 -0.00002 0.00000 -0.01387 -0.01395 -2.14572 D23 -0.06964 -0.00015 0.00000 -0.01658 -0.01661 -0.08625 D24 2.71387 -0.00002 0.00000 -0.02006 -0.02009 2.69379 D25 -0.01715 0.00001 0.00000 -0.00433 -0.00434 -0.02149 D26 3.12888 -0.00005 0.00000 -0.00561 -0.00561 3.12327 D27 3.13948 0.00007 0.00000 -0.00185 -0.00184 3.13763 D28 0.00232 0.00001 0.00000 -0.00312 -0.00311 -0.00079 D29 -0.00126 0.00003 0.00000 -0.00015 -0.00015 -0.00141 D30 -3.13742 -0.00006 0.00000 -0.00037 -0.00035 -3.13778 D31 3.13605 0.00008 0.00000 0.00109 0.00108 3.13713 D32 -0.00012 0.00000 0.00000 0.00087 0.00088 0.00076 D33 0.02330 -0.00012 0.00000 0.00035 0.00037 0.02367 D34 -3.13570 -0.00011 0.00000 0.00112 0.00115 -3.13455 D35 -3.12392 -0.00003 0.00000 0.00057 0.00057 -3.12335 D36 0.00026 -0.00002 0.00000 0.00134 0.00136 0.00162 D37 -0.90277 0.00027 0.00000 0.01611 0.01610 -0.88667 D38 -3.09568 0.00052 0.00000 0.02105 0.02102 -3.07466 D39 1.25245 0.00057 0.00000 0.01900 0.01900 1.27145 D40 0.99467 -0.00010 0.00000 0.02718 0.02720 1.02186 D41 -1.19824 0.00014 0.00000 0.03212 0.03212 -1.16613 D42 -3.13330 0.00020 0.00000 0.03008 0.03010 -3.10320 D43 -2.72094 0.00033 0.00000 0.02437 0.02439 -2.69655 D44 1.36934 0.00057 0.00000 0.02931 0.02931 1.39865 D45 -0.56572 0.00063 0.00000 0.02726 0.02729 -0.53843 D46 0.90565 -0.00042 0.00000 -0.02310 -0.02306 0.88259 D47 -1.24987 -0.00062 0.00000 -0.03610 -0.03607 -1.28594 D48 3.09836 -0.00059 0.00000 -0.03133 -0.03129 3.06706 D49 -0.95515 -0.00032 0.00000 -0.03269 -0.03269 -0.98785 D50 -3.11067 -0.00052 0.00000 -0.04569 -0.04570 3.12681 D51 1.23755 -0.00049 0.00000 -0.04092 -0.04093 1.19663 D52 2.71636 -0.00022 0.00000 -0.03072 -0.03072 2.68564 D53 0.56084 -0.00042 0.00000 -0.04372 -0.04373 0.51711 D54 -1.37412 -0.00039 0.00000 -0.03895 -0.03896 -1.41307 Item Value Threshold Converged? Maximum Force 0.009591 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.123613 0.001800 NO RMS Displacement 0.024116 0.001200 NO Predicted change in Energy=-3.790285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.682392 0.423168 -0.410776 2 6 0 -3.648645 -1.034781 -0.484368 3 6 0 -4.812280 -1.770476 -0.007012 4 6 0 -5.906553 -1.130169 0.468551 5 6 0 -5.940886 0.315601 0.541089 6 6 0 -4.878680 1.051274 0.136091 7 1 0 -4.771364 -2.858182 -0.063799 8 1 0 -6.784108 -1.678154 0.810214 9 1 0 -6.842327 0.784331 0.934453 10 1 0 -4.888432 2.139731 0.191202 11 16 0 -1.274192 -0.336437 0.750400 12 6 0 -2.472941 -1.675013 -0.792389 13 1 0 -2.341493 -2.735636 -0.617980 14 1 0 -1.744310 -1.286124 -1.497973 15 6 0 -2.536855 1.146251 -0.637513 16 1 0 -1.780864 0.874731 -1.367959 17 1 0 -2.454790 2.184615 -0.338534 18 8 0 -1.782056 -0.457923 2.074809 19 8 0 0.081217 -0.291156 0.312521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460195 0.000000 3 C 2.500349 1.457108 0.000000 4 C 2.851835 2.452611 1.354100 0.000000 5 C 2.453245 2.851221 2.434314 1.447995 0.000000 6 C 1.457630 2.499916 2.826157 2.434286 1.354075 7 H 3.474696 2.182239 1.089955 2.134966 3.436069 8 H 3.940433 3.452680 2.136466 1.089553 2.181401 9 H 3.453299 3.939775 3.396246 2.181295 1.089514 10 H 2.182544 3.474333 3.915968 3.435948 2.134837 11 S 2.779344 2.765929 3.892070 4.708314 4.716672 12 C 2.451686 1.373701 2.469502 3.698177 4.215133 13 H 3.437875 2.149280 2.722059 4.058044 4.858921 14 H 2.803540 2.171880 3.445288 4.606062 4.933006 15 C 1.373505 2.452842 3.752652 4.214301 3.696824 16 H 2.176217 2.813463 4.247209 4.941022 4.611168 17 H 2.148237 3.436724 4.616321 4.853231 4.052137 18 O 3.250496 3.219674 3.903720 4.476991 4.499611 19 O 3.898483 3.885857 5.122188 6.048279 6.056907 6 7 8 9 10 6 C 0.000000 7 H 3.916034 0.000000 8 H 3.396303 2.491486 0.000000 9 H 2.136481 4.307354 2.466304 0.000000 10 H 1.089894 5.005783 4.307320 2.491433 0.000000 11 S 3.910940 4.387748 5.671240 5.682792 4.416655 12 C 3.752639 2.685793 4.599404 5.303008 4.621073 13 H 4.620241 2.495277 4.784855 5.920956 5.559755 14 H 4.237673 3.700173 5.557066 6.016084 4.947251 15 C 2.468123 4.621436 5.302107 4.597734 2.683969 16 H 3.448159 4.957677 6.024460 5.561267 3.699756 17 H 2.717531 5.556240 5.914694 4.778261 2.491035 18 O 3.952895 4.389857 5.301763 5.333849 4.466022 19 O 5.141383 5.502616 7.021692 7.034127 5.533655 11 12 13 14 15 11 S 0.000000 12 C 2.368329 0.000000 13 H 2.961039 1.082875 0.000000 14 H 2.485578 1.086272 1.797805 0.000000 15 C 2.391440 2.826235 3.886849 2.699068 0.000000 16 H 2.492205 2.703968 3.729815 2.165071 1.085724 17 H 2.989195 3.886263 4.929482 3.727614 1.083662 18 O 1.423638 3.190525 3.571003 3.667712 3.240338 19 O 1.425104 3.107991 3.565227 2.756882 3.134167 16 17 18 19 16 H 0.000000 17 H 1.797133 0.000000 18 O 3.691696 3.641401 0.000000 19 O 2.765981 3.603421 2.570069 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 -0.663737 0.754011 -0.636333 2 6 0 -0.649991 -0.705658 -0.672992 3 6 0 -1.784939 -1.414683 -0.096503 4 6 0 -2.836865 -0.749148 0.436510 5 6 0 -2.851392 0.698327 0.472485 6 6 0 -1.812580 1.410429 -0.024808 7 1 0 -1.759115 -2.503911 -0.126822 8 1 0 -3.693994 -1.277499 0.852802 9 1 0 -3.718433 1.187905 0.914745 10 1 0 -1.807428 2.499990 0.001658 11 16 0 1.811688 -0.003915 0.374888 12 6 0 0.494838 -1.367733 -1.044579 13 1 0 0.627353 -2.424956 -0.851351 14 1 0 1.176442 -1.006100 -1.809187 15 6 0 0.470492 1.457170 -0.961304 16 1 0 1.170956 1.157690 -1.734905 17 1 0 0.583719 2.501906 -0.696674 18 8 0 1.396135 -0.084793 1.734122 19 8 0 3.133682 0.013709 -0.157037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976077 0.7020586 0.6562625 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 337.7200818090 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007355 -0.002403 -0.001116 Ang= -0.90 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) = 0.402458238096E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.001926350 0.001741260 0.000882509 2 6 0.001068952 -0.001428447 -0.000644026 3 6 -0.000052225 -0.000654834 -0.000004272 4 6 -0.000520303 -0.000288936 0.000036808 5 6 -0.000397269 0.000291428 0.000256339 6 6 -0.000113042 0.000586318 0.000013140 7 1 0.000192191 -0.000043855 0.000019535 8 1 -0.000125904 0.000135623 0.000066747 9 1 -0.000133456 -0.000138462 0.000013686 10 1 0.000134925 0.000064941 -0.000074107 11 16 0.000520231 -0.000418701 0.000853391 12 6 -0.001284717 0.000463141 -0.001409049 13 1 -0.000225096 -0.000255951 0.000152987 14 1 0.000538987 -0.000339720 0.000271410 15 6 -0.001518563 -0.000190929 -0.000801465 16 1 0.000236852 -0.000064719 0.000481275 17 1 -0.000332125 -0.000010451 -0.000206812 18 8 0.000205401 0.000355444 0.000218246 19 8 -0.000121190 0.000196849 -0.000126343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926350 RMS 0.000622307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001351378 RMS 0.000297361 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00540 0.00726 0.01112 0.01159 Eigenvalues --- 0.01287 0.01433 0.01841 0.02007 0.02327 Eigenvalues --- 0.02611 0.02715 0.02762 0.02962 0.03359 Eigenvalues --- 0.03564 0.03630 0.03945 0.04838 0.05186 Eigenvalues --- 0.05575 0.05773 0.05993 0.07122 0.10381 Eigenvalues --- 0.10551 0.10914 0.11320 0.11453 0.11785 Eigenvalues --- 0.15033 0.15458 0.16054 0.25575 0.25700 Eigenvalues --- 0.26163 0.26328 0.26926 0.27049 0.27725 Eigenvalues --- 0.28134 0.32872 0.36636 0.39483 0.48806 Eigenvalues --- 0.49375 0.51389 0.52133 0.53358 0.53959 Eigenvalues --- 0.72120 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.69377 -0.41513 0.25654 0.25515 -0.18706 A34 D24 A19 D19 D22 1 0.16733 -0.16328 0.15212 -0.12688 -0.10310 RFO step: Lambda0=3.674387622D-05 Lambda=-1.11060455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01437847 RMS(Int)= 0.00010558 Iteration 2 RMS(Cart)= 0.00011854 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75937 0.00133 0.00000 0.00155 0.00154 2.76091 R2 2.75452 0.00056 0.00000 0.00000 0.00001 2.75453 R3 2.59555 -0.00135 0.00000 -0.00372 -0.00370 2.59185 R4 2.75353 0.00060 0.00000 0.00035 0.00034 2.75388 R5 2.59592 -0.00073 0.00000 0.00056 0.00053 2.59645 R6 2.55888 0.00079 0.00000 0.00205 0.00205 2.56093 R7 2.05972 0.00005 0.00000 0.00001 0.00001 2.05973 R8 2.73631 0.00060 0.00000 -0.00001 -0.00001 2.73631 R9 2.05896 0.00005 0.00000 0.00001 0.00001 2.05896 R10 2.55883 0.00072 0.00000 0.00154 0.00154 2.56037 R11 2.05888 0.00006 0.00000 0.00007 0.00007 2.05895 R12 2.05960 0.00006 0.00000 0.00008 0.00008 2.05969 R13 4.47549 0.00092 0.00000 -0.00066 -0.00065 4.47485 R14 4.51917 0.00053 0.00000 -0.02623 -0.02623 4.49293 R15 2.69029 0.00010 0.00000 -0.00030 -0.00030 2.68999 R16 2.69306 -0.00007 0.00000 0.00032 0.00032 2.69337 R17 2.04634 0.00025 0.00000 0.00191 0.00191 2.04825 R18 2.05276 0.00006 0.00000 -0.00094 -0.00094 2.05182 R19 2.05172 -0.00014 0.00000 -0.00057 -0.00057 2.05115 R20 2.04782 -0.00009 0.00000 0.00084 0.00084 2.04866 A1 2.05796 -0.00001 0.00000 0.00095 0.00092 2.05888 A2 2.09214 0.00007 0.00000 0.00065 0.00057 2.09271 A3 2.11715 -0.00001 0.00000 0.00125 0.00123 2.11837 A4 2.05913 -0.00005 0.00000 -0.00088 -0.00085 2.05829 A5 2.09027 0.00004 0.00000 0.00257 0.00249 2.09277 A6 2.11956 0.00001 0.00000 -0.00229 -0.00226 2.11730 A7 2.11959 -0.00006 0.00000 0.00016 0.00015 2.11974 A8 2.04520 -0.00014 0.00000 -0.00141 -0.00140 2.04380 A9 2.11826 0.00020 0.00000 0.00125 0.00126 2.11952 A10 2.10470 0.00008 0.00000 0.00012 0.00012 2.10481 A11 2.12138 0.00015 0.00000 0.00156 0.00156 2.12294 A12 2.05710 -0.00024 0.00000 -0.00168 -0.00168 2.05542 A13 2.10469 0.00008 0.00000 -0.00009 -0.00008 2.10460 A14 2.05699 -0.00023 0.00000 -0.00153 -0.00153 2.05546 A15 2.12150 0.00015 0.00000 0.00163 0.00162 2.12312 A16 2.11988 -0.00004 0.00000 -0.00034 -0.00033 2.11955 A17 2.04503 -0.00014 0.00000 -0.00109 -0.00110 2.04393 A18 2.11817 0.00018 0.00000 0.00142 0.00142 2.11958 A19 1.27145 -0.00009 0.00000 0.00639 0.00636 1.27781 A20 1.95759 0.00032 0.00000 0.01463 0.01461 1.97221 A21 1.87466 -0.00006 0.00000 -0.01163 -0.01162 1.86303 A22 1.98719 -0.00012 0.00000 0.00375 0.00363 1.99083 A23 1.87984 -0.00001 0.00000 -0.00946 -0.00943 1.87041 A24 2.24958 -0.00005 0.00000 -0.00060 -0.00059 2.24899 A25 1.59452 -0.00021 0.00000 0.00119 0.00114 1.59566 A26 2.12265 -0.00013 0.00000 -0.00824 -0.00821 2.11444 A27 2.15661 0.00031 0.00000 0.00986 0.00984 2.16645 A28 1.96842 0.00016 0.00000 0.00212 0.00212 1.97053 A29 1.45179 -0.00006 0.00000 -0.00283 -0.00279 1.44900 A30 1.95394 -0.00010 0.00000 -0.00078 -0.00079 1.95315 A31 1.58895 -0.00004 0.00000 0.00174 0.00175 1.59070 A32 2.16535 0.00011 0.00000 0.00453 0.00453 2.16988 A33 2.12006 -0.00012 0.00000 -0.00504 -0.00506 2.11500 A34 1.43817 -0.00015 0.00000 -0.00270 -0.00271 1.43546 A35 1.97575 0.00016 0.00000 0.00762 0.00764 1.98339 A36 1.95251 0.00003 0.00000 -0.00113 -0.00112 1.95139 D1 0.00014 -0.00010 0.00000 -0.00235 -0.00234 -0.00220 D2 -2.96369 -0.00014 0.00000 0.00165 0.00166 -2.96203 D3 2.95339 0.00017 0.00000 0.01445 0.01446 2.96785 D4 -0.01044 0.00013 0.00000 0.01844 0.01846 0.00802 D5 -0.02248 0.00009 0.00000 0.00076 0.00075 -0.02173 D6 3.13507 0.00011 0.00000 0.00178 0.00178 3.13685 D7 -2.97289 -0.00019 0.00000 -0.01622 -0.01624 -2.98913 D8 0.18466 -0.00017 0.00000 -0.01520 -0.01521 0.16945 D9 -0.78870 -0.00026 0.00000 -0.00823 -0.00822 -0.79692 D10 0.63418 -0.00048 0.00000 -0.01069 -0.01069 0.62349 D11 -2.85231 -0.00038 0.00000 -0.01701 -0.01701 -2.86932 D12 2.15802 0.00003 0.00000 0.00912 0.00913 2.16715 D13 -2.70229 -0.00019 0.00000 0.00666 0.00667 -2.69562 D14 0.09441 -0.00009 0.00000 0.00033 0.00035 0.09475 D15 0.02153 0.00006 0.00000 0.00446 0.00445 0.02597 D16 -3.13689 0.00006 0.00000 0.00467 0.00467 -3.13222 D17 2.98222 0.00011 0.00000 0.00091 0.00090 2.98312 D18 -0.17620 0.00010 0.00000 0.00112 0.00112 -0.17508 D19 0.81180 -0.00001 0.00000 -0.02065 -0.02062 0.79118 D20 2.87128 -0.00001 0.00000 -0.02013 -0.02012 2.85116 D21 -0.63187 0.00023 0.00000 -0.01744 -0.01742 -0.64929 D22 -2.14572 -0.00004 0.00000 -0.01668 -0.01665 -2.16238 D23 -0.08625 -0.00004 0.00000 -0.01616 -0.01615 -0.10240 D24 2.69379 0.00019 0.00000 -0.01347 -0.01345 2.68034 D25 -0.02149 -0.00002 0.00000 -0.00478 -0.00478 -0.02627 D26 3.12327 -0.00002 0.00000 -0.00390 -0.00389 3.11938 D27 3.13763 -0.00001 0.00000 -0.00497 -0.00498 3.13265 D28 -0.00079 -0.00001 0.00000 -0.00410 -0.00410 -0.00489 D29 -0.00141 0.00001 0.00000 0.00301 0.00301 0.00161 D30 -3.13778 -0.00004 0.00000 0.00095 0.00095 -3.13683 D31 3.13713 0.00000 0.00000 0.00217 0.00217 3.13930 D32 0.00076 -0.00004 0.00000 0.00010 0.00010 0.00087 D33 0.02367 -0.00004 0.00000 -0.00098 -0.00098 0.02269 D34 -3.13455 -0.00007 0.00000 -0.00207 -0.00208 -3.13663 D35 -3.12335 0.00000 0.00000 0.00115 0.00116 -3.12219 D36 0.00162 -0.00002 0.00000 0.00006 0.00006 0.00168 D37 -0.88667 0.00002 0.00000 0.00934 0.00935 -0.87732 D38 -3.07466 0.00022 0.00000 0.01736 0.01735 -3.05731 D39 1.27145 0.00036 0.00000 0.01928 0.01927 1.29072 D40 1.02186 -0.00020 0.00000 0.01283 0.01287 1.03474 D41 -1.16613 0.00001 0.00000 0.02084 0.02088 -1.14525 D42 -3.10320 0.00014 0.00000 0.02276 0.02279 -3.08041 D43 -2.69655 0.00004 0.00000 0.01513 0.01514 -2.68141 D44 1.39865 0.00025 0.00000 0.02314 0.02314 1.42179 D45 -0.53843 0.00038 0.00000 0.02506 0.02506 -0.51337 D46 0.88259 0.00016 0.00000 -0.00177 -0.00176 0.88083 D47 -1.28594 0.00003 0.00000 -0.00628 -0.00627 -1.29221 D48 3.06706 0.00005 0.00000 -0.00409 -0.00407 3.06299 D49 -0.98785 -0.00018 0.00000 -0.01964 -0.01966 -1.00751 D50 3.12681 -0.00031 0.00000 -0.02415 -0.02417 3.10264 D51 1.19663 -0.00029 0.00000 -0.02197 -0.02197 1.17466 D52 2.68564 0.00008 0.00000 -0.01039 -0.01040 2.67524 D53 0.51711 -0.00005 0.00000 -0.01490 -0.01490 0.50221 D54 -1.41307 -0.00003 0.00000 -0.01271 -0.01270 -1.42578 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.066655 0.001800 NO RMS Displacement 0.014376 0.001200 NO Predicted change in Energy=-3.771390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678593 0.422000 -0.396731 2 6 0 -3.648272 -1.036245 -0.481342 3 6 0 -4.816701 -1.771522 -0.014619 4 6 0 -5.913917 -1.130512 0.456279 5 6 0 -5.944084 0.314763 0.539651 6 6 0 -4.876396 1.050411 0.146465 7 1 0 -4.776011 -2.859017 -0.075591 8 1 0 -6.796891 -1.676570 0.786900 9 1 0 -6.847877 0.781994 0.929491 10 1 0 -4.882228 2.138628 0.207429 11 16 0 -1.269575 -0.328215 0.742360 12 6 0 -2.473110 -1.680598 -0.784050 13 1 0 -2.350477 -2.740926 -0.595693 14 1 0 -1.737872 -1.306896 -1.490222 15 6 0 -2.536019 1.144307 -0.628983 16 1 0 -1.780523 0.876139 -1.360731 17 1 0 -2.460414 2.185039 -0.334966 18 8 0 -1.749889 -0.434576 2.078129 19 8 0 0.076896 -0.282552 0.277249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461012 0.000000 3 C 2.500568 1.457288 0.000000 4 C 2.852122 2.453807 1.355184 0.000000 5 C 2.453724 2.852788 2.435322 1.447992 0.000000 6 C 1.457634 2.501312 2.827158 2.434926 1.354891 7 H 3.474555 2.181497 1.089962 2.136690 3.437411 8 H 3.940655 3.454310 2.138364 1.089555 2.180326 9 H 3.454392 3.941309 3.396685 2.180342 1.089552 10 H 2.181871 3.475179 3.916998 3.437090 2.136444 11 S 2.768342 2.767119 3.903621 4.721805 4.722874 12 C 2.454409 1.373983 2.468342 3.698671 4.216789 13 H 3.436215 2.145527 2.712868 4.049468 4.851830 14 H 2.819787 2.177319 3.445645 4.610785 4.943923 15 C 1.371548 2.452287 3.752468 4.214593 3.697128 16 H 2.176742 2.814076 4.247411 4.940964 4.611055 17 H 2.143848 3.436438 4.616177 4.852385 4.049548 18 O 3.252469 3.242954 3.946182 4.522594 4.529867 19 O 3.879992 3.875615 5.123428 6.053176 6.056223 6 7 8 9 10 6 C 0.000000 7 H 3.917016 0.000000 8 H 3.396305 2.495200 0.000000 9 H 2.138204 4.308106 2.463224 0.000000 10 H 1.089939 5.006779 4.307837 2.495116 0.000000 11 S 3.907026 4.401034 5.689575 5.690785 4.407122 12 C 3.755004 2.682153 4.600324 5.304637 4.623134 13 H 4.615767 2.483479 4.776506 5.913016 5.555611 14 H 4.252760 3.693312 5.560181 6.027489 4.963932 15 C 2.467286 4.620651 5.302556 4.599156 2.681969 16 H 3.447671 4.957411 6.024333 5.561659 3.697780 17 H 2.712218 5.556237 5.914021 4.776737 2.482243 18 O 3.963781 4.435520 5.355562 5.365528 4.464576 19 O 5.131179 5.505759 7.032210 7.036417 5.519049 11 12 13 14 15 11 S 0.000000 12 C 2.367987 0.000000 13 H 2.963091 1.083888 0.000000 14 H 2.482245 1.085775 1.797752 0.000000 15 C 2.377558 2.829857 3.889803 2.717934 0.000000 16 H 2.476798 2.710930 3.740761 2.187287 1.085423 17 H 2.982478 3.891656 4.934085 3.748372 1.084106 18 O 1.423479 3.204323 3.581799 3.673447 3.230994 19 O 1.425272 3.095710 3.563394 2.732511 3.111994 16 17 18 19 16 H 0.000000 17 H 1.796570 0.000000 18 O 3.680309 3.631839 0.000000 19 O 2.734146 3.591901 2.569713 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 -0.657793 0.739582 -0.635916 2 6 0 -0.653303 -0.721317 -0.653520 3 6 0 -1.797118 -1.414466 -0.074796 4 6 0 -2.850749 -0.733997 0.438377 5 6 0 -2.855347 0.713889 0.455347 6 6 0 -1.807005 1.412499 -0.043304 7 1 0 -1.775591 -2.504147 -0.087025 8 1 0 -3.716498 -1.249248 0.853259 9 1 0 -3.723938 1.213787 0.882869 10 1 0 -1.793750 2.502313 -0.033470 11 16 0 1.812845 0.002152 0.371983 12 6 0 0.489519 -1.398684 -1.004181 13 1 0 0.610180 -2.451116 -0.774744 14 1 0 1.179896 -1.070407 -1.775232 15 6 0 0.476056 1.431026 -0.978607 16 1 0 1.176100 1.116685 -1.746247 17 1 0 0.585806 2.482786 -0.739774 18 8 0 1.423408 -0.034373 1.740668 19 8 0 3.124931 0.003588 -0.184638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031422 0.7007987 0.6542938 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 337.6725161934 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010711 -0.000837 0.001101 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) = 0.401400404650E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-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 -0.001148189 -0.000927987 -0.000688528 2 6 0.000506423 -0.000105175 0.000437670 3 6 -0.000633757 0.000069917 0.000409058 4 6 0.000463934 -0.000483077 -0.000193500 5 6 0.000211944 0.000375679 -0.000220274 6 6 -0.000430438 -0.000080168 0.000370210 7 1 -0.000076349 0.000014496 -0.000012319 8 1 0.000047671 -0.000028522 0.000021722 9 1 0.000031882 0.000021943 -0.000006837 10 1 -0.000015233 -0.000021796 0.000049342 11 16 0.000486121 -0.000678145 0.000642484 12 6 -0.000797454 0.000121369 -0.000357216 13 1 -0.000023965 -0.000146878 -0.000336720 14 1 0.000181072 0.000060467 0.000210392 15 6 0.000682798 0.001307653 -0.000389655 16 1 0.000110360 0.000013350 -0.000193839 17 1 0.000164309 0.000038554 0.000003096 18 8 0.000032307 0.000245332 0.000216797 19 8 0.000206565 0.000202987 0.000038118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307653 RMS 0.000407254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431276 RMS 0.000208299 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 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03724 0.00312 0.00788 0.00992 0.01147 Eigenvalues --- 0.01250 0.01450 0.01863 0.01957 0.02338 Eigenvalues --- 0.02624 0.02716 0.02763 0.02963 0.03352 Eigenvalues --- 0.03524 0.03599 0.04040 0.04630 0.05143 Eigenvalues --- 0.05593 0.05820 0.06002 0.07130 0.10285 Eigenvalues --- 0.10580 0.10914 0.11304 0.11458 0.11779 Eigenvalues --- 0.15042 0.15465 0.16080 0.25574 0.25701 Eigenvalues --- 0.26165 0.26331 0.26900 0.27056 0.27726 Eigenvalues --- 0.28134 0.33049 0.36748 0.39346 0.48810 Eigenvalues --- 0.49376 0.51392 0.52156 0.53362 0.53960 Eigenvalues --- 0.72280 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.65236 -0.47037 0.26414 0.23542 -0.18537 A34 D24 A19 D53 A29 1 0.16866 -0.14937 0.14568 0.14308 0.08941 RFO step: Lambda0=1.576933373D-05 Lambda=-3.33397084D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427900 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76091 -0.00005 0.00000 -0.00069 -0.00069 2.76022 R2 2.75453 0.00026 0.00000 -0.00020 -0.00020 2.75433 R3 2.59185 0.00143 0.00000 0.00548 0.00548 2.59733 R4 2.75388 0.00032 0.00000 0.00040 0.00040 2.75428 R5 2.59645 -0.00023 0.00000 -0.00048 -0.00048 2.59598 R6 2.56093 -0.00059 0.00000 -0.00093 -0.00093 2.56000 R7 2.05973 -0.00002 0.00000 -0.00013 -0.00013 2.05960 R8 2.73631 0.00025 0.00000 0.00040 0.00040 2.73671 R9 2.05896 -0.00002 0.00000 0.00000 0.00000 2.05897 R10 2.56037 -0.00034 0.00000 -0.00026 -0.00026 2.56011 R11 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R12 2.05969 -0.00002 0.00000 -0.00011 -0.00011 2.05958 R13 4.47485 0.00063 0.00000 -0.00193 -0.00193 4.47291 R14 4.49293 0.00075 0.00000 -0.01476 -0.01476 4.47818 R15 2.68999 0.00017 0.00000 0.00042 0.00042 2.69041 R16 2.69337 0.00019 0.00000 0.00025 0.00025 2.69362 R17 2.04825 0.00008 0.00000 0.00048 0.00048 2.04873 R18 2.05182 0.00001 0.00000 0.00035 0.00035 2.05217 R19 2.05115 0.00020 0.00000 0.00063 0.00063 2.05178 R20 2.04866 0.00005 0.00000 -0.00025 -0.00025 2.04841 A1 2.05888 -0.00008 0.00000 -0.00010 -0.00010 2.05878 A2 2.09271 -0.00009 0.00000 -0.00082 -0.00083 2.09188 A3 2.11837 0.00015 0.00000 -0.00004 -0.00004 2.11834 A4 2.05829 -0.00001 0.00000 0.00073 0.00073 2.05901 A5 2.09277 0.00005 0.00000 -0.00154 -0.00154 2.09122 A6 2.11730 -0.00003 0.00000 0.00145 0.00145 2.11875 A7 2.11974 0.00000 0.00000 -0.00072 -0.00072 2.11902 A8 2.04380 0.00007 0.00000 0.00046 0.00046 2.04426 A9 2.11952 -0.00007 0.00000 0.00026 0.00026 2.11978 A10 2.10481 0.00005 0.00000 0.00017 0.00017 2.10498 A11 2.12294 -0.00007 0.00000 -0.00006 -0.00006 2.12288 A12 2.05542 0.00002 0.00000 -0.00011 -0.00011 2.05532 A13 2.10460 0.00006 0.00000 0.00034 0.00034 2.10494 A14 2.05546 0.00001 0.00000 -0.00013 -0.00013 2.05533 A15 2.12312 -0.00006 0.00000 -0.00022 -0.00022 2.12291 A16 2.11955 -0.00003 0.00000 -0.00043 -0.00043 2.11911 A17 2.04393 0.00005 0.00000 0.00027 0.00027 2.04420 A18 2.11958 -0.00002 0.00000 0.00016 0.00016 2.11974 A19 1.27781 -0.00010 0.00000 0.00178 0.00178 1.27959 A20 1.97221 0.00011 0.00000 0.00257 0.00257 1.97477 A21 1.86303 0.00017 0.00000 0.00272 0.00272 1.86575 A22 1.99083 0.00007 0.00000 -0.00399 -0.00399 1.98684 A23 1.87041 -0.00012 0.00000 0.00143 0.00143 1.87183 A24 2.24899 -0.00010 0.00000 -0.00221 -0.00223 2.24676 A25 1.59566 0.00019 0.00000 -0.00247 -0.00247 1.59318 A26 2.11444 -0.00014 0.00000 -0.00008 -0.00009 2.11435 A27 2.16645 0.00015 0.00000 0.00144 0.00144 2.16789 A28 1.97053 0.00006 0.00000 0.00729 0.00729 1.97783 A29 1.44900 -0.00017 0.00000 -0.00136 -0.00136 1.44765 A30 1.95315 -0.00003 0.00000 -0.00228 -0.00228 1.95087 A31 1.59070 -0.00013 0.00000 0.00144 0.00144 1.59214 A32 2.16988 -0.00010 0.00000 -0.00261 -0.00265 2.16723 A33 2.11500 0.00019 0.00000 0.00000 -0.00001 2.11499 A34 1.43546 0.00011 0.00000 0.01003 0.01005 1.44551 A35 1.98339 -0.00004 0.00000 -0.00418 -0.00417 1.97922 A36 1.95139 -0.00008 0.00000 0.00004 0.00005 1.95144 D1 -0.00220 0.00007 0.00000 0.00056 0.00056 -0.00164 D2 -2.96203 0.00000 0.00000 -0.00348 -0.00348 -2.96552 D3 2.96785 -0.00001 0.00000 -0.00557 -0.00557 2.96228 D4 0.00802 -0.00008 0.00000 -0.00962 -0.00962 -0.00160 D5 -0.02173 -0.00008 0.00000 -0.00161 -0.00161 -0.02334 D6 3.13685 -0.00007 0.00000 -0.00176 -0.00176 3.13509 D7 -2.98913 0.00002 0.00000 0.00470 0.00471 -2.98442 D8 0.16945 0.00004 0.00000 0.00455 0.00455 0.17401 D9 -0.79692 0.00002 0.00000 0.00448 0.00449 -0.79243 D10 0.62349 0.00007 0.00000 0.01787 0.01787 0.64136 D11 -2.86932 0.00009 0.00000 0.00858 0.00858 -2.86074 D12 2.16715 -0.00009 0.00000 -0.00187 -0.00187 2.16528 D13 -2.69562 -0.00003 0.00000 0.01151 0.01151 -2.68411 D14 0.09475 -0.00001 0.00000 0.00222 0.00222 0.09697 D15 0.02597 -0.00004 0.00000 -0.00056 -0.00056 0.02542 D16 -3.13222 -0.00005 0.00000 -0.00075 -0.00075 -3.13298 D17 2.98312 0.00004 0.00000 0.00322 0.00322 2.98634 D18 -0.17508 0.00003 0.00000 0.00303 0.00303 -0.17205 D19 0.79118 0.00012 0.00000 0.00446 0.00446 0.79564 D20 2.85116 0.00027 0.00000 0.01160 0.01160 2.86276 D21 -0.64929 0.00020 0.00000 0.00788 0.00788 -0.64141 D22 -2.16238 0.00004 0.00000 0.00037 0.00036 -2.16201 D23 -0.10240 0.00019 0.00000 0.00751 0.00751 -0.09489 D24 2.68034 0.00012 0.00000 0.00379 0.00379 2.68413 D25 -0.02627 0.00001 0.00000 0.00148 0.00148 -0.02478 D26 3.11938 0.00002 0.00000 0.00204 0.00204 3.12142 D27 3.13265 0.00002 0.00000 0.00168 0.00168 3.13434 D28 -0.00489 0.00003 0.00000 0.00224 0.00225 -0.00264 D29 0.00161 -0.00002 0.00000 -0.00250 -0.00250 -0.00090 D30 -3.13683 0.00002 0.00000 -0.00128 -0.00128 -3.13811 D31 3.13930 -0.00003 0.00000 -0.00304 -0.00304 3.13626 D32 0.00087 0.00001 0.00000 -0.00182 -0.00182 -0.00096 D33 0.02269 0.00005 0.00000 0.00256 0.00256 0.02525 D34 -3.13663 0.00004 0.00000 0.00272 0.00272 -3.13391 D35 -3.12219 0.00002 0.00000 0.00129 0.00129 -3.12090 D36 0.00168 0.00000 0.00000 0.00145 0.00145 0.00313 D37 -0.87732 -0.00021 0.00000 -0.00390 -0.00390 -0.88122 D38 -3.05731 -0.00017 0.00000 -0.00486 -0.00486 -3.06217 D39 1.29072 -0.00007 0.00000 -0.00205 -0.00205 1.28867 D40 1.03474 -0.00018 0.00000 -0.00811 -0.00811 1.02662 D41 -1.14525 -0.00015 0.00000 -0.00907 -0.00907 -1.15432 D42 -3.08041 -0.00004 0.00000 -0.00626 -0.00626 -3.08666 D43 -2.68141 -0.00001 0.00000 -0.00521 -0.00521 -2.68662 D44 1.42179 0.00002 0.00000 -0.00617 -0.00617 1.41562 D45 -0.51337 0.00013 0.00000 -0.00336 -0.00336 -0.51672 D46 0.88083 -0.00015 0.00000 -0.00069 -0.00069 0.88014 D47 -1.29221 -0.00006 0.00000 0.00287 0.00285 -1.28936 D48 3.06299 -0.00002 0.00000 -0.00128 -0.00129 3.06171 D49 -1.00751 -0.00022 0.00000 -0.00488 -0.00486 -1.01237 D50 3.10264 -0.00013 0.00000 -0.00132 -0.00133 3.10131 D51 1.17466 -0.00009 0.00000 -0.00547 -0.00546 1.16919 D52 2.67524 0.00003 0.00000 0.00233 0.00233 2.67758 D53 0.50221 0.00012 0.00000 0.00588 0.00587 0.50807 D54 -1.42578 0.00016 0.00000 0.00173 0.00173 -1.42404 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.020749 0.001800 NO RMS Displacement 0.004280 0.001200 NO Predicted change in Energy=-8.813256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678710 0.420574 -0.398203 2 6 0 -3.648435 -1.037467 -0.479980 3 6 0 -4.816452 -1.772843 -0.011723 4 6 0 -5.912905 -1.131162 0.458625 5 6 0 -5.943668 0.314526 0.538267 6 6 0 -4.876057 1.049840 0.144722 7 1 0 -4.775813 -2.860343 -0.071387 8 1 0 -6.795074 -1.676698 0.792248 9 1 0 -6.847722 0.782265 0.926846 10 1 0 -4.881567 2.138023 0.205299 11 16 0 -1.273339 -0.327959 0.740983 12 6 0 -2.473664 -1.680190 -0.786502 13 1 0 -2.352219 -2.742395 -0.606673 14 1 0 -1.737758 -1.304121 -1.491003 15 6 0 -2.531681 1.142639 -0.626359 16 1 0 -1.781633 0.878449 -1.365615 17 1 0 -2.453638 2.181520 -0.326968 18 8 0 -1.757014 -0.427428 2.076308 19 8 0 0.075398 -0.281577 0.282143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460646 0.000000 3 C 2.500980 1.457500 0.000000 4 C 2.851958 2.453076 1.354693 0.000000 5 C 2.453213 2.851807 2.435203 1.448207 0.000000 6 C 1.457526 2.500831 2.827644 2.435233 1.354754 7 H 3.474889 2.181927 1.089893 2.136341 3.437346 8 H 3.940488 3.453768 2.137887 1.089558 2.180452 9 H 3.453869 3.940306 3.396402 2.180439 1.089535 10 H 2.181905 3.474760 3.917424 3.437354 2.136368 11 S 2.764752 2.763193 3.899732 4.717037 4.718671 12 C 2.452778 1.373731 2.469316 3.698669 4.216021 13 H 3.436191 2.145462 2.714118 4.050853 4.853262 14 H 2.817105 2.178063 3.447654 4.611162 4.942432 15 C 1.374449 2.453860 3.754729 4.216638 3.699159 16 H 2.178173 2.817806 4.251176 4.943055 4.611433 17 H 2.146348 3.436980 4.617278 4.853612 4.051495 18 O 3.245801 3.237936 3.940834 4.514817 4.521520 19 O 3.879331 3.875453 5.122541 6.050844 6.053932 6 7 8 9 10 6 C 0.000000 7 H 3.917433 0.000000 8 H 3.396458 2.494853 0.000000 9 H 2.137937 4.307884 2.463207 0.000000 10 H 1.089882 5.007134 4.307913 2.494890 0.000000 11 S 3.903003 4.397754 5.684301 5.686905 4.403105 12 C 3.753896 2.684034 4.600766 5.303926 4.621733 13 H 4.616860 2.484804 4.778247 5.914765 5.556562 14 H 4.250370 3.696879 5.561339 6.025838 4.960779 15 C 2.469671 4.622552 5.304491 4.601143 2.684102 16 H 3.447601 4.961724 6.026586 5.561465 3.696470 17 H 2.715015 5.556816 5.914944 4.778906 2.485969 18 O 3.954968 4.432247 5.347105 5.357231 4.454778 19 O 5.129177 5.505385 7.029221 7.033988 5.516509 11 12 13 14 15 11 S 0.000000 12 C 2.366964 0.000000 13 H 2.968108 1.084143 0.000000 14 H 2.479988 1.085959 1.796729 0.000000 15 C 2.369749 2.827964 3.889227 2.713772 0.000000 16 H 2.480230 2.713100 3.743270 2.186609 1.085758 17 H 2.971719 3.889008 4.932896 3.743950 1.083974 18 O 1.423702 3.206038 3.593289 3.673509 3.220191 19 O 1.425404 3.097715 3.569166 2.734443 3.106546 16 17 18 19 16 H 0.000000 17 H 1.796768 0.000000 18 O 3.681407 3.614918 0.000000 19 O 2.740315 3.582441 2.568663 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 -0.656062 0.736602 -0.639826 2 6 0 -0.652801 -0.724001 -0.650542 3 6 0 -1.797004 -1.414482 -0.068871 4 6 0 -2.849472 -0.730958 0.441323 5 6 0 -2.853546 0.717213 0.450561 6 6 0 -1.804436 1.413089 -0.049923 7 1 0 -1.776468 -2.504152 -0.076748 8 1 0 -3.714870 -1.243578 0.860183 9 1 0 -3.722181 1.219573 0.875055 10 1 0 -1.789857 2.502854 -0.043526 11 16 0 1.809843 0.001393 0.371429 12 6 0 0.488900 -1.401976 -1.002684 13 1 0 0.606674 -2.456148 -0.778590 14 1 0 1.180729 -1.074070 -1.772852 15 6 0 0.483305 1.425892 -0.980166 16 1 0 1.177491 1.112455 -1.753944 17 1 0 0.596722 2.476579 -0.738933 18 8 0 1.416511 -0.024028 1.739483 19 8 0 3.124860 0.001019 -0.178575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044706 0.7018488 0.6551732 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 337.7462807943 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001815 0.000417 0.000347 Ang= 0.22 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) = 0.400738000269E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 0.000094984 -0.000113076 -0.000165296 2 6 -0.000378319 0.000709515 -0.000076305 3 6 0.000215990 0.000021229 -0.000027600 4 6 -0.000142561 0.000157332 0.000041193 5 6 -0.000083422 -0.000113491 0.000005912 6 6 0.000235227 -0.000038410 0.000023254 7 1 -0.000007410 -0.000004548 0.000011209 8 1 0.000002379 -0.000008699 -0.000006471 9 1 0.000009784 0.000009579 0.000003395 10 1 -0.000019663 0.000000651 0.000005579 11 16 0.000040625 -0.000409266 -0.000020068 12 6 0.000208277 -0.000285342 -0.000137707 13 1 0.000073387 0.000013563 -0.000037289 14 1 -0.000030245 0.000012129 0.000056526 15 6 -0.000525484 -0.000260437 0.000079767 16 1 0.000046168 -0.000042568 0.000031500 17 1 -0.000001534 0.000009059 -0.000030331 18 8 0.000059470 0.000184398 0.000202541 19 8 0.000202346 0.000158381 0.000040191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709515 RMS 0.000172764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461557 RMS 0.000100867 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 13 14 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 --- -0.03418 0.00366 0.00585 0.00922 0.01143 Eigenvalues --- 0.01245 0.01467 0.01868 0.01977 0.02354 Eigenvalues --- 0.02625 0.02717 0.02763 0.02963 0.03355 Eigenvalues --- 0.03471 0.03619 0.04057 0.04576 0.05178 Eigenvalues --- 0.05590 0.05817 0.06002 0.07089 0.10269 Eigenvalues --- 0.10645 0.10915 0.11304 0.11479 0.11823 Eigenvalues --- 0.15043 0.15464 0.16081 0.25574 0.25702 Eigenvalues --- 0.26180 0.26332 0.26915 0.27085 0.27725 Eigenvalues --- 0.28134 0.33045 0.37141 0.39438 0.48949 Eigenvalues --- 0.49377 0.51405 0.52205 0.53366 0.53959 Eigenvalues --- 0.72428 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.60962 -0.49677 0.26309 0.22677 -0.20881 D24 A34 D53 A19 A29 1 -0.16038 0.14907 0.14708 0.13663 0.10066 RFO step: Lambda0=7.273283307D-07 Lambda=-1.10651087D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475935 RMS(Int)= 0.00002144 Iteration 2 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76022 -0.00046 0.00000 -0.00176 -0.00176 2.75847 R2 2.75433 -0.00011 0.00000 -0.00045 -0.00045 2.75387 R3 2.59733 -0.00041 0.00000 -0.00123 -0.00122 2.59611 R4 2.75428 -0.00007 0.00000 -0.00006 -0.00006 2.75422 R5 2.59598 0.00040 0.00000 0.00200 0.00200 2.59797 R6 2.56000 0.00014 0.00000 0.00038 0.00038 2.56038 R7 2.05960 0.00000 0.00000 -0.00004 -0.00004 2.05956 R8 2.73671 -0.00012 0.00000 -0.00034 -0.00034 2.73638 R9 2.05897 0.00000 0.00000 -0.00004 -0.00004 2.05892 R10 2.56011 0.00005 0.00000 0.00022 0.00022 2.56033 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05955 R13 4.47291 0.00014 0.00000 0.00711 0.00711 4.48002 R14 4.47818 0.00016 0.00000 -0.01050 -0.01050 4.46767 R15 2.69041 0.00016 0.00000 0.00043 0.00043 2.69084 R16 2.69362 0.00018 0.00000 0.00060 0.00060 2.69422 R17 2.04873 -0.00001 0.00000 -0.00039 -0.00039 2.04834 R18 2.05217 -0.00005 0.00000 -0.00048 -0.00048 2.05169 R19 2.05178 0.00002 0.00000 0.00026 0.00026 2.05204 R20 2.04841 0.00000 0.00000 0.00049 0.00049 2.04890 A1 2.05878 0.00008 0.00000 0.00060 0.00060 2.05938 A2 2.09188 -0.00004 0.00000 -0.00168 -0.00168 2.09020 A3 2.11834 -0.00005 0.00000 0.00075 0.00074 2.11908 A4 2.05901 0.00001 0.00000 -0.00005 -0.00005 2.05896 A5 2.09122 -0.00002 0.00000 0.00121 0.00121 2.09243 A6 2.11875 0.00001 0.00000 -0.00112 -0.00112 2.11763 A7 2.11902 0.00001 0.00000 -0.00012 -0.00012 2.11890 A8 2.04426 0.00000 0.00000 0.00038 0.00038 2.04464 A9 2.11978 -0.00002 0.00000 -0.00027 -0.00027 2.11951 A10 2.10498 -0.00006 0.00000 -0.00011 -0.00012 2.10486 A11 2.12288 0.00002 0.00000 -0.00015 -0.00015 2.12273 A12 2.05532 0.00004 0.00000 0.00026 0.00026 2.05558 A13 2.10494 -0.00007 0.00000 -0.00017 -0.00017 2.10477 A14 2.05533 0.00005 0.00000 0.00029 0.00029 2.05561 A15 2.12291 0.00002 0.00000 -0.00012 -0.00012 2.12279 A16 2.11911 0.00002 0.00000 -0.00025 -0.00025 2.11886 A17 2.04420 0.00001 0.00000 0.00040 0.00040 2.04460 A18 2.11974 -0.00003 0.00000 -0.00016 -0.00016 2.11959 A19 1.27959 -0.00022 0.00000 -0.00012 -0.00012 1.27947 A20 1.97477 0.00020 0.00000 0.00895 0.00895 1.98373 A21 1.86575 0.00009 0.00000 -0.00029 -0.00029 1.86546 A22 1.98684 -0.00002 0.00000 -0.00543 -0.00544 1.98140 A23 1.87183 0.00006 0.00000 0.00072 0.00071 1.87254 A24 2.24676 -0.00013 0.00000 -0.00238 -0.00243 2.24433 A25 1.59318 0.00007 0.00000 -0.00044 -0.00045 1.59274 A26 2.11435 0.00009 0.00000 0.00102 0.00102 2.11537 A27 2.16789 -0.00008 0.00000 -0.00075 -0.00075 2.16713 A28 1.97783 -0.00007 0.00000 0.00455 0.00455 1.98238 A29 1.44765 -0.00003 0.00000 -0.00555 -0.00554 1.44211 A30 1.95087 -0.00001 0.00000 0.00010 0.00011 1.95099 A31 1.59214 0.00026 0.00000 0.00539 0.00539 1.59753 A32 2.16723 0.00004 0.00000 0.00212 0.00210 2.16933 A33 2.11499 -0.00008 0.00000 -0.00250 -0.00250 2.11250 A34 1.44551 -0.00012 0.00000 0.00415 0.00414 1.44965 A35 1.97922 -0.00010 0.00000 -0.00393 -0.00393 1.97529 A36 1.95144 0.00002 0.00000 -0.00143 -0.00142 1.95002 D1 -0.00164 0.00001 0.00000 -0.00002 -0.00002 -0.00166 D2 -2.96552 0.00002 0.00000 -0.00013 -0.00013 -2.96565 D3 2.96228 0.00000 0.00000 -0.00204 -0.00204 2.96024 D4 -0.00160 0.00000 0.00000 -0.00216 -0.00215 -0.00375 D5 -0.02334 -0.00003 0.00000 -0.00254 -0.00254 -0.02588 D6 3.13509 -0.00001 0.00000 -0.00194 -0.00195 3.13315 D7 -2.98442 -0.00001 0.00000 -0.00022 -0.00022 -2.98464 D8 0.17401 0.00001 0.00000 0.00037 0.00037 0.17438 D9 -0.79243 -0.00003 0.00000 0.00110 0.00110 -0.79133 D10 0.64136 0.00000 0.00000 0.00966 0.00966 0.65102 D11 -2.86074 -0.00006 0.00000 0.00301 0.00301 -2.85774 D12 2.16528 -0.00004 0.00000 -0.00102 -0.00102 2.16426 D13 -2.68411 -0.00001 0.00000 0.00754 0.00754 -2.67657 D14 0.09697 -0.00006 0.00000 0.00089 0.00089 0.09786 D15 0.02542 0.00001 0.00000 0.00226 0.00226 0.02768 D16 -3.13298 0.00000 0.00000 0.00186 0.00186 -3.13111 D17 2.98634 0.00000 0.00000 0.00263 0.00263 2.98897 D18 -0.17205 -0.00001 0.00000 0.00223 0.00223 -0.16982 D19 0.79564 0.00003 0.00000 -0.00255 -0.00255 0.79309 D20 2.86276 0.00002 0.00000 0.00306 0.00306 2.86581 D21 -0.64141 0.00001 0.00000 0.00441 0.00441 -0.63700 D22 -2.16201 0.00003 0.00000 -0.00279 -0.00279 -2.16480 D23 -0.09489 0.00003 0.00000 0.00282 0.00282 -0.09207 D24 2.68413 0.00002 0.00000 0.00417 0.00418 2.68830 D25 -0.02478 -0.00002 0.00000 -0.00202 -0.00202 -0.02681 D26 3.12142 -0.00001 0.00000 -0.00096 -0.00096 3.12046 D27 3.13434 -0.00001 0.00000 -0.00161 -0.00161 3.13273 D28 -0.00264 0.00000 0.00000 -0.00055 -0.00055 -0.00319 D29 -0.00090 0.00001 0.00000 -0.00059 -0.00059 -0.00149 D30 -3.13811 0.00001 0.00000 -0.00007 -0.00007 -3.13818 D31 3.13626 0.00000 0.00000 -0.00162 -0.00162 3.13464 D32 -0.00096 0.00000 0.00000 -0.00109 -0.00109 -0.00205 D33 0.02525 0.00001 0.00000 0.00289 0.00289 0.02814 D34 -3.13391 0.00000 0.00000 0.00228 0.00228 -3.13163 D35 -3.12090 0.00001 0.00000 0.00235 0.00235 -3.11855 D36 0.00313 -0.00001 0.00000 0.00174 0.00173 0.00486 D37 -0.88122 0.00014 0.00000 0.00267 0.00268 -0.87855 D38 -3.06217 0.00003 0.00000 0.00025 0.00025 -3.06192 D39 1.28867 0.00005 0.00000 0.00230 0.00231 1.29098 D40 1.02662 0.00001 0.00000 -0.00485 -0.00486 1.02177 D41 -1.15432 -0.00011 0.00000 -0.00727 -0.00728 -1.16160 D42 -3.08666 -0.00008 0.00000 -0.00522 -0.00523 -3.09189 D43 -2.68662 0.00015 0.00000 0.00187 0.00187 -2.68475 D44 1.41562 0.00003 0.00000 -0.00055 -0.00055 1.41507 D45 -0.51672 0.00006 0.00000 0.00149 0.00150 -0.51522 D46 0.88014 0.00005 0.00000 -0.00145 -0.00145 0.87869 D47 -1.28936 0.00004 0.00000 -0.00261 -0.00262 -1.29198 D48 3.06171 0.00007 0.00000 -0.00266 -0.00266 3.05904 D49 -1.01237 -0.00009 0.00000 -0.01223 -0.01221 -1.02458 D50 3.10131 -0.00010 0.00000 -0.01338 -0.01338 3.08793 D51 1.16919 -0.00008 0.00000 -0.01344 -0.01343 1.15577 D52 2.67758 0.00008 0.00000 -0.00196 -0.00196 2.67561 D53 0.50807 0.00007 0.00000 -0.00311 -0.00313 0.50494 D54 -1.42404 0.00010 0.00000 -0.00317 -0.00318 -1.42722 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.032294 0.001800 NO RMS Displacement 0.004760 0.001200 NO Predicted change in Energy=-5.169937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679266 0.419018 -0.396998 2 6 0 -3.649580 -1.038045 -0.479824 3 6 0 -4.817919 -1.773238 -0.012183 4 6 0 -5.915209 -1.131129 0.456203 5 6 0 -5.945227 0.314362 0.536452 6 6 0 -4.875850 1.049026 0.146106 7 1 0 -4.777433 -2.860777 -0.070820 8 1 0 -6.797919 -1.676546 0.788516 9 1 0 -6.849708 0.782770 0.923205 10 1 0 -4.880002 2.137062 0.209154 11 16 0 -1.270265 -0.326652 0.739257 12 6 0 -2.474946 -1.682950 -0.787026 13 1 0 -2.355114 -2.745723 -0.610758 14 1 0 -1.737349 -1.305197 -1.488462 15 6 0 -2.530776 1.138376 -0.622436 16 1 0 -1.782645 0.879465 -1.365693 17 1 0 -2.452621 2.176321 -0.318917 18 8 0 -1.747810 -0.410339 2.078110 19 8 0 0.077686 -0.280154 0.277142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459717 0.000000 3 C 2.500120 1.457468 0.000000 4 C 2.851376 2.453137 1.354892 0.000000 5 C 2.452929 2.851633 2.435138 1.448028 0.000000 6 C 1.457287 2.500278 2.827293 2.435057 1.354868 7 H 3.474107 2.182129 1.089871 2.136345 3.437154 8 H 3.939902 3.453752 2.137958 1.089536 2.180443 9 H 3.453542 3.940136 3.396512 2.180456 1.089528 10 H 2.181940 3.474181 3.917052 3.437115 2.136368 11 S 2.765933 2.766474 3.904245 4.722585 4.723060 12 C 2.453727 1.374788 2.469425 3.699397 4.217072 13 H 3.437245 2.146847 2.714669 4.052110 4.854804 14 H 2.816958 2.178383 3.447953 4.611565 4.942619 15 C 1.373801 2.451300 3.752457 4.215270 3.698716 16 H 2.178887 2.819052 4.252259 4.943670 4.611353 17 H 2.144497 3.433766 4.613863 4.850726 4.049301 18 O 3.247232 3.248656 3.956310 4.529606 4.529923 19 O 3.880463 3.878132 5.126398 6.055659 6.057736 6 7 8 9 10 6 C 0.000000 7 H 3.917053 0.000000 8 H 3.396436 2.494640 0.000000 9 H 2.137964 4.307882 2.463546 0.000000 10 H 1.089870 5.006726 4.307862 2.494738 0.000000 11 S 3.904429 4.402073 5.690308 5.691646 4.402397 12 C 3.754833 2.683594 4.601138 5.305018 4.622679 13 H 4.618124 2.484431 4.779082 5.916475 5.557779 14 H 4.250220 3.697519 5.561645 6.025941 4.960576 15 C 2.469416 4.620062 5.303120 4.600939 2.684731 16 H 3.447057 4.963352 6.027170 5.560892 3.695309 17 H 2.712762 5.553256 5.912072 4.776947 2.484467 18 O 3.955631 4.449850 5.363761 5.365321 4.448918 19 O 5.130439 5.509344 7.034583 7.038181 5.515997 11 12 13 14 15 11 S 0.000000 12 C 2.370726 0.000000 13 H 2.975120 1.083936 0.000000 14 H 2.477589 1.085706 1.796417 0.000000 15 C 2.364191 2.826674 3.888087 2.711195 0.000000 16 H 2.479529 2.716635 3.746950 2.188578 1.085893 17 H 2.963541 3.887621 4.931652 3.741713 1.084233 18 O 1.423932 3.218271 3.612872 3.677134 3.210063 19 O 1.425722 3.101003 3.575739 2.731744 3.102505 16 17 18 19 16 H 0.000000 17 H 1.796229 0.000000 18 O 3.677579 3.596291 0.000000 19 O 2.739426 3.576592 2.567658 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 -0.656695 0.728001 -0.645720 2 6 0 -0.656019 -0.731710 -0.641720 3 6 0 -1.801406 -1.414192 -0.053060 4 6 0 -2.853844 -0.723470 0.447950 5 6 0 -2.855212 0.724545 0.442109 6 6 0 -1.803290 1.413083 -0.062910 7 1 0 -1.782401 -2.503886 -0.048132 8 1 0 -3.720483 -1.230331 0.871172 9 1 0 -3.723651 1.233184 0.859447 10 1 0 -1.785741 2.502807 -0.065910 11 16 0 1.811860 0.003090 0.369724 12 6 0 0.484506 -1.417184 -0.987219 13 1 0 0.599055 -2.469775 -0.755170 14 1 0 1.178570 -1.096708 -1.758147 15 6 0 0.485132 1.409488 -0.990878 16 1 0 1.176676 1.091857 -1.765502 17 1 0 0.600360 2.461877 -0.756866 18 8 0 1.425320 0.008810 1.740175 19 8 0 3.125783 -0.005039 -0.183650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066330 0.7007122 0.6540954 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 337.6931366682 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006098 -0.000394 0.000434 Ang= 0.70 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) = 0.400697389767E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 -0.000415067 -0.000695290 0.000174699 2 6 0.000313833 -0.000508986 -0.000243868 3 6 0.000050054 0.000069377 -0.000067786 4 6 -0.000013816 0.000040896 0.000026603 5 6 -0.000062965 -0.000078004 0.000016476 6 6 0.000090708 -0.000011419 -0.000003580 7 1 -0.000001682 -0.000001895 -0.000016660 8 1 -0.000003811 -0.000001912 -0.000008364 9 1 0.000011605 0.000000913 0.000032426 10 1 -0.000010173 0.000007347 -0.000023159 11 16 -0.000122939 -0.000223624 -0.000054482 12 6 -0.000524979 0.000544207 0.000239789 13 1 0.000035576 0.000057758 0.000110052 14 1 -0.000033121 -0.000050648 -0.000133572 15 6 0.000595751 0.000826174 -0.000041232 16 1 -0.000041712 -0.000197785 0.000059667 17 1 0.000101281 0.000091231 -0.000084557 18 8 0.000016370 0.000030135 -0.000008585 19 8 0.000015087 0.000101524 0.000026134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826174 RMS 0.000229265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756794 RMS 0.000113257 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 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03401 0.00227 0.00651 0.00962 0.01143 Eigenvalues --- 0.01248 0.01461 0.01867 0.01980 0.02361 Eigenvalues --- 0.02617 0.02720 0.02765 0.02963 0.03365 Eigenvalues --- 0.03613 0.03669 0.04073 0.04569 0.05192 Eigenvalues --- 0.05569 0.05722 0.05982 0.07086 0.10237 Eigenvalues --- 0.10752 0.10916 0.11300 0.11509 0.11813 Eigenvalues --- 0.15048 0.15464 0.16093 0.25577 0.25705 Eigenvalues --- 0.26192 0.26333 0.26917 0.27105 0.27725 Eigenvalues --- 0.28134 0.33078 0.37425 0.39474 0.48931 Eigenvalues --- 0.49378 0.51407 0.52243 0.53367 0.53961 Eigenvalues --- 0.72547 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.61937 -0.47518 0.27353 0.23381 -0.20847 D24 A34 D53 A19 A29 1 -0.16602 0.14754 0.14499 0.13686 0.09379 RFO step: Lambda0=2.455138239D-07 Lambda=-8.84062501D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278511 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75847 -0.00003 0.00000 0.00001 0.00002 2.75848 R2 2.75387 -0.00003 0.00000 0.00011 0.00011 2.75399 R3 2.59611 0.00076 0.00000 0.00283 0.00283 2.59894 R4 2.75422 -0.00007 0.00000 0.00019 0.00019 2.75441 R5 2.59797 -0.00063 0.00000 -0.00271 -0.00271 2.59527 R6 2.56038 0.00001 0.00000 -0.00026 -0.00026 2.56011 R7 2.05956 0.00000 0.00000 0.00003 0.00003 2.05959 R8 2.73638 -0.00006 0.00000 0.00010 0.00010 2.73648 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R10 2.56033 0.00007 0.00000 -0.00003 -0.00003 2.56030 R11 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05890 R12 2.05955 0.00001 0.00000 0.00006 0.00006 2.05961 R13 4.48002 -0.00004 0.00000 0.00619 0.00619 4.48622 R14 4.46767 -0.00005 0.00000 -0.00251 -0.00251 4.46517 R15 2.69084 -0.00002 0.00000 -0.00009 -0.00009 2.69075 R16 2.69422 0.00001 0.00000 -0.00002 -0.00002 2.69420 R17 2.04834 -0.00003 0.00000 0.00008 0.00008 2.04842 R18 2.05169 0.00005 0.00000 0.00002 0.00002 2.05170 R19 2.05204 -0.00002 0.00000 -0.00004 -0.00004 2.05200 R20 2.04890 0.00007 0.00000 -0.00022 -0.00022 2.04868 A1 2.05938 -0.00002 0.00000 -0.00023 -0.00023 2.05915 A2 2.09020 0.00005 0.00000 0.00191 0.00191 2.09211 A3 2.11908 -0.00003 0.00000 -0.00155 -0.00155 2.11753 A4 2.05896 0.00001 0.00000 0.00001 0.00001 2.05897 A5 2.09243 -0.00003 0.00000 -0.00069 -0.00069 2.09174 A6 2.11763 0.00001 0.00000 0.00079 0.00079 2.11842 A7 2.11890 0.00003 0.00000 0.00017 0.00017 2.11908 A8 2.04464 -0.00002 0.00000 -0.00028 -0.00028 2.04436 A9 2.11951 -0.00001 0.00000 0.00011 0.00011 2.11962 A10 2.10486 -0.00002 0.00000 -0.00009 -0.00009 2.10477 A11 2.12273 0.00001 0.00000 0.00011 0.00011 2.12284 A12 2.05558 0.00001 0.00000 -0.00002 -0.00002 2.05557 A13 2.10477 -0.00002 0.00000 -0.00006 -0.00006 2.10471 A14 2.05561 0.00001 0.00000 0.00000 0.00000 2.05561 A15 2.12279 0.00001 0.00000 0.00006 0.00006 2.12285 A16 2.11886 0.00002 0.00000 0.00022 0.00022 2.11908 A17 2.04460 -0.00001 0.00000 -0.00007 -0.00007 2.04453 A18 2.11959 -0.00001 0.00000 -0.00015 -0.00015 2.11943 A19 1.27947 0.00004 0.00000 0.00017 0.00017 1.27964 A20 1.98373 -0.00003 0.00000 0.00174 0.00173 1.98546 A21 1.86546 0.00008 0.00000 -0.00013 -0.00013 1.86532 A22 1.98140 0.00007 0.00000 -0.00195 -0.00195 1.97945 A23 1.87254 -0.00012 0.00000 -0.00020 -0.00020 1.87234 A24 2.24433 -0.00001 0.00000 0.00031 0.00031 2.24464 A25 1.59274 0.00014 0.00000 0.00021 0.00021 1.59295 A26 2.11537 -0.00010 0.00000 -0.00050 -0.00050 2.11487 A27 2.16713 0.00009 0.00000 0.00256 0.00256 2.16969 A28 1.98238 -0.00011 0.00000 -0.00165 -0.00165 1.98073 A29 1.44211 0.00002 0.00000 -0.00061 -0.00060 1.44150 A30 1.95099 0.00000 0.00000 -0.00119 -0.00119 1.94980 A31 1.59753 -0.00021 0.00000 -0.00092 -0.00092 1.59662 A32 2.16933 -0.00019 0.00000 -0.00362 -0.00363 2.16571 A33 2.11250 0.00020 0.00000 0.00186 0.00186 2.11436 A34 1.44965 0.00001 0.00000 -0.00098 -0.00098 1.44867 A35 1.97529 0.00007 0.00000 0.00108 0.00108 1.97636 A36 1.95002 0.00001 0.00000 0.00172 0.00172 1.95174 D1 -0.00166 -0.00001 0.00000 0.00202 0.00202 0.00036 D2 -2.96565 0.00002 0.00000 0.00125 0.00125 -2.96439 D3 2.96024 0.00000 0.00000 0.00262 0.00262 2.96286 D4 -0.00375 0.00002 0.00000 0.00185 0.00185 -0.00190 D5 -0.02588 0.00002 0.00000 -0.00104 -0.00104 -0.02692 D6 3.13315 0.00002 0.00000 -0.00104 -0.00104 3.13211 D7 -2.98464 0.00001 0.00000 -0.00202 -0.00202 -2.98667 D8 0.17438 0.00000 0.00000 -0.00203 -0.00203 0.17235 D9 -0.79133 -0.00001 0.00000 -0.00194 -0.00194 -0.79327 D10 0.65102 -0.00012 0.00000 -0.00353 -0.00353 0.64749 D11 -2.85774 -0.00002 0.00000 -0.00328 -0.00328 -2.86101 D12 2.16426 0.00000 0.00000 -0.00116 -0.00116 2.16310 D13 -2.67657 -0.00011 0.00000 -0.00275 -0.00275 -2.67932 D14 0.09786 -0.00001 0.00000 -0.00250 -0.00250 0.09536 D15 0.02768 0.00000 0.00000 -0.00149 -0.00149 0.02619 D16 -3.13111 0.00000 0.00000 -0.00119 -0.00119 -3.13231 D17 2.98897 -0.00004 0.00000 -0.00087 -0.00087 2.98810 D18 -0.16982 -0.00003 0.00000 -0.00058 -0.00058 -0.17040 D19 0.79309 -0.00002 0.00000 -0.00231 -0.00231 0.79078 D20 2.86581 -0.00009 0.00000 -0.00435 -0.00435 2.86146 D21 -0.63700 -0.00012 0.00000 -0.00153 -0.00153 -0.63853 D22 -2.16480 0.00001 0.00000 -0.00301 -0.00301 -2.16781 D23 -0.09207 -0.00006 0.00000 -0.00505 -0.00505 -0.09713 D24 2.68830 -0.00009 0.00000 -0.00223 -0.00223 2.68607 D25 -0.02681 0.00001 0.00000 -0.00010 -0.00010 -0.02691 D26 3.12046 0.00000 0.00000 -0.00028 -0.00028 3.12018 D27 3.13273 0.00000 0.00000 -0.00041 -0.00041 3.13232 D28 -0.00319 0.00000 0.00000 -0.00059 -0.00059 -0.00378 D29 -0.00149 0.00000 0.00000 0.00117 0.00117 -0.00032 D30 -3.13818 0.00001 0.00000 0.00139 0.00139 -3.13679 D31 3.13464 0.00001 0.00000 0.00135 0.00135 3.13599 D32 -0.00205 0.00001 0.00000 0.00156 0.00156 -0.00049 D33 0.02814 -0.00002 0.00000 -0.00056 -0.00056 0.02758 D34 -3.13163 -0.00001 0.00000 -0.00056 -0.00056 -3.13219 D35 -3.11855 -0.00002 0.00000 -0.00079 -0.00079 -3.11933 D36 0.00486 -0.00002 0.00000 -0.00078 -0.00078 0.00408 D37 -0.87855 -0.00018 0.00000 -0.00024 -0.00024 -0.87879 D38 -3.06192 -0.00010 0.00000 0.00076 0.00076 -3.06116 D39 1.29098 -0.00011 0.00000 0.00235 0.00235 1.29332 D40 1.02177 -0.00008 0.00000 -0.00263 -0.00263 1.01914 D41 -1.16160 0.00000 0.00000 -0.00163 -0.00163 -1.16323 D42 -3.09189 -0.00001 0.00000 -0.00004 -0.00004 -3.09193 D43 -2.68475 -0.00004 0.00000 -0.00010 -0.00010 -2.68485 D44 1.41507 0.00004 0.00000 0.00090 0.00090 1.41597 D45 -0.51522 0.00003 0.00000 0.00249 0.00249 -0.51273 D46 0.87869 -0.00017 0.00000 -0.00136 -0.00136 0.87733 D47 -1.29198 0.00000 0.00000 0.00213 0.00213 -1.28986 D48 3.05904 -0.00002 0.00000 0.00062 0.00062 3.05966 D49 -1.02458 -0.00013 0.00000 -0.00366 -0.00366 -1.02824 D50 3.08793 0.00003 0.00000 -0.00017 -0.00017 3.08776 D51 1.15577 0.00001 0.00000 -0.00168 -0.00168 1.15409 D52 2.67561 -0.00005 0.00000 -0.00142 -0.00142 2.67420 D53 0.50494 0.00011 0.00000 0.00207 0.00207 0.50701 D54 -1.42722 0.00010 0.00000 0.00057 0.00057 -1.42665 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.015514 0.001800 NO RMS Displacement 0.002785 0.001200 NO Predicted change in Energy=-4.297271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678500 0.417497 -0.396132 2 6 0 -3.650000 -1.039529 -0.480153 3 6 0 -4.819700 -1.774135 -0.014677 4 6 0 -5.916387 -1.131761 0.454358 5 6 0 -5.944542 0.313645 0.537708 6 6 0 -4.874419 1.047717 0.148349 7 1 0 -4.780269 -2.861618 -0.075367 8 1 0 -6.800108 -1.676701 0.784777 9 1 0 -6.848148 0.782352 0.926128 10 1 0 -4.877453 2.135678 0.213275 11 16 0 -1.269492 -0.323825 0.739428 12 6 0 -2.476514 -1.683666 -0.786948 13 1 0 -2.356083 -2.745925 -0.607749 14 1 0 -1.737460 -1.308242 -1.488113 15 6 0 -2.529827 1.139199 -0.622281 16 1 0 -1.782900 0.877142 -1.365616 17 1 0 -2.451680 2.177691 -0.321054 18 8 0 -1.746611 -0.402129 2.078708 19 8 0 0.078140 -0.277738 0.276385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459725 0.000000 3 C 2.500220 1.457571 0.000000 4 C 2.851609 2.453227 1.354754 0.000000 5 C 2.453119 2.851674 2.435000 1.448081 0.000000 6 C 1.457346 2.500162 2.827086 2.435048 1.354853 7 H 3.474102 2.182056 1.089889 2.136300 3.437105 8 H 3.940133 3.453869 2.137904 1.089541 2.180485 9 H 3.453717 3.940181 3.396371 2.180499 1.089523 10 H 2.181975 3.474107 3.916878 3.437100 2.136291 11 S 2.764484 2.768831 3.908459 4.725214 4.722621 12 C 2.452018 1.373356 2.468828 3.698400 4.215588 13 H 3.435231 2.145295 2.713950 4.050847 4.852843 14 H 2.817487 2.178532 3.447938 4.611699 4.943077 15 C 1.375299 2.453945 3.755026 4.217250 3.699648 16 H 2.178180 2.818463 4.251642 4.943046 4.610796 17 H 2.146859 3.436828 4.617176 4.853651 4.051200 18 O 3.244814 3.252221 3.963400 4.534083 4.528757 19 O 3.879172 3.879652 5.129596 6.057671 6.057287 6 7 8 9 10 6 C 0.000000 7 H 3.916862 0.000000 8 H 3.396435 2.494719 0.000000 9 H 2.137982 4.307857 2.463581 0.000000 10 H 1.089901 5.006568 4.307836 2.494652 0.000000 11 S 3.902050 4.407929 5.693860 5.690333 4.398110 12 C 3.753023 2.683506 4.600416 5.303495 4.620860 13 H 4.615779 2.484652 4.778256 5.914404 5.555307 14 H 4.250772 3.696960 5.561672 6.026465 4.961337 15 C 2.469686 4.622785 5.305130 4.601392 2.683743 16 H 3.446545 4.962589 6.026498 5.560379 3.695007 17 H 2.714193 5.556737 5.915068 4.778217 2.484280 18 O 3.951142 4.460068 5.369975 5.362567 4.441000 19 O 5.128456 5.514009 7.037461 7.037004 5.512392 11 12 13 14 15 11 S 0.000000 12 C 2.374003 0.000000 13 H 2.976934 1.083979 0.000000 14 H 2.479921 1.085715 1.795736 0.000000 15 C 2.362865 2.828167 3.889035 2.714311 0.000000 16 H 2.477320 2.715455 3.745599 2.189286 1.085873 17 H 2.963068 3.889442 4.932883 3.744846 1.084117 18 O 1.423884 3.222899 3.616890 3.680128 3.206939 19 O 1.425708 3.103799 3.577580 2.733459 3.101097 16 17 18 19 16 H 0.000000 17 H 1.797166 0.000000 18 O 3.674400 3.593251 0.000000 19 O 2.737405 3.575760 2.567792 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 -0.654969 0.722807 -0.649001 2 6 0 -0.657909 -0.736870 -0.637510 3 6 0 -1.805864 -1.413549 -0.046904 4 6 0 -2.856516 -0.717898 0.450648 5 6 0 -2.853483 0.730135 0.439242 6 6 0 -1.799673 1.413445 -0.068889 7 1 0 -1.789805 -2.503279 -0.037531 8 1 0 -3.725082 -1.220486 0.875029 9 1 0 -3.720092 1.243010 0.855183 10 1 0 -1.779129 2.503126 -0.076511 11 16 0 1.812493 0.004210 0.369636 12 6 0 0.480393 -1.425386 -0.978570 13 1 0 0.594063 -2.476083 -0.737482 14 1 0 1.176370 -1.112916 -1.751069 15 6 0 0.488115 1.402696 -0.999083 16 1 0 1.177852 1.076273 -1.771632 17 1 0 0.604893 2.456655 -0.773599 18 8 0 1.426570 0.024019 1.740080 19 8 0 3.125990 -0.009761 -0.184599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063775 0.7004958 0.6538346 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 337.6711394005 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003200 -0.000068 0.000562 Ang= 0.37 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) = 0.400622650488E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.000504462 0.000659042 -0.000022903 2 6 -0.000405036 0.000387868 -0.000020895 3 6 0.000112734 -0.000023436 0.000019552 4 6 -0.000077391 0.000080638 0.000047787 5 6 -0.000043785 -0.000067739 0.000022708 6 6 0.000099773 -0.000003263 -0.000031870 7 1 -0.000012619 0.000000529 -0.000028103 8 1 -0.000000971 -0.000001875 -0.000002545 9 1 0.000005699 0.000002711 0.000013011 10 1 -0.000005554 0.000000572 -0.000014370 11 16 -0.000024413 -0.000215309 0.000048222 12 6 0.000589500 -0.000361152 0.000000713 13 1 0.000033734 -0.000065831 -0.000004249 14 1 -0.000060018 0.000102649 -0.000013302 15 6 -0.000773990 -0.000512393 -0.000001160 16 1 0.000034316 0.000005829 -0.000017215 17 1 0.000015604 -0.000065452 -0.000022893 18 8 0.000004652 -0.000011556 0.000009873 19 8 0.000003303 0.000088169 0.000017638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773990 RMS 0.000208404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787109 RMS 0.000104488 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 13 14 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 --- -0.03315 -0.00305 0.00622 0.00809 0.01144 Eigenvalues --- 0.01250 0.01457 0.01904 0.02043 0.02360 Eigenvalues --- 0.02604 0.02717 0.02764 0.02962 0.03421 Eigenvalues --- 0.03570 0.03865 0.04117 0.04573 0.05229 Eigenvalues --- 0.05385 0.05645 0.05974 0.07077 0.10221 Eigenvalues --- 0.10908 0.11018 0.11300 0.11663 0.11827 Eigenvalues --- 0.15079 0.15465 0.16213 0.25589 0.25717 Eigenvalues --- 0.26259 0.26333 0.26921 0.27255 0.27726 Eigenvalues --- 0.28134 0.33178 0.38891 0.40595 0.48973 Eigenvalues --- 0.49380 0.51406 0.52673 0.53381 0.53993 Eigenvalues --- 0.72620 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.59690 -0.49526 0.27735 0.23293 -0.20767 D24 D53 A34 A19 A29 1 -0.16045 0.14572 0.14446 0.13454 0.10042 RFO step: Lambda0=2.271698379D-08 Lambda=-3.05385551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.12104162 RMS(Int)= 0.00712932 Iteration 2 RMS(Cart)= 0.00822647 RMS(Int)= 0.00163431 Iteration 3 RMS(Cart)= 0.00003303 RMS(Int)= 0.00163405 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00163405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75848 0.00002 0.00000 0.00040 0.00093 2.75941 R2 2.75399 -0.00006 0.00000 0.00366 0.00347 2.75746 R3 2.59894 -0.00079 0.00000 0.02335 0.02433 2.62327 R4 2.75441 -0.00002 0.00000 -0.00043 -0.00074 2.75367 R5 2.59527 0.00052 0.00000 -0.02344 -0.02341 2.57186 R6 2.56011 0.00009 0.00000 -0.00277 -0.00255 2.55756 R7 2.05959 0.00000 0.00000 0.00009 0.00009 2.05968 R8 2.73648 -0.00004 0.00000 0.00175 0.00229 2.73877 R9 2.05893 0.00000 0.00000 0.00054 0.00054 2.05947 R10 2.56030 0.00006 0.00000 -0.00355 -0.00320 2.55710 R11 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R12 2.05961 0.00000 0.00000 -0.00057 -0.00057 2.05905 R13 4.48622 -0.00012 0.00000 -0.15136 -0.15153 4.33469 R14 4.46517 0.00012 0.00000 0.15846 0.15737 4.62254 R15 2.69075 0.00001 0.00000 0.00082 0.00082 2.69158 R16 2.69420 0.00000 0.00000 -0.00113 -0.00113 2.69307 R17 2.04842 0.00007 0.00000 -0.00350 -0.00350 2.04492 R18 2.05170 0.00000 0.00000 0.00724 0.00724 2.05894 R19 2.05200 0.00003 0.00000 -0.00963 -0.00963 2.04237 R20 2.04868 -0.00007 0.00000 0.00083 0.00083 2.04951 A1 2.05915 0.00001 0.00000 0.00102 -0.00084 2.05831 A2 2.09211 -0.00001 0.00000 0.00604 0.00609 2.09820 A3 2.11753 0.00000 0.00000 -0.00969 -0.00797 2.10956 A4 2.05897 0.00000 0.00000 -0.00051 -0.00187 2.05709 A5 2.09174 -0.00002 0.00000 -0.02052 -0.02134 2.07040 A6 2.11842 0.00002 0.00000 0.01378 0.01500 2.13343 A7 2.11908 -0.00001 0.00000 -0.00110 -0.00237 2.11671 A8 2.04436 0.00000 0.00000 -0.00082 -0.00019 2.04417 A9 2.11962 0.00000 0.00000 0.00190 0.00255 2.12216 A10 2.10477 -0.00001 0.00000 0.00162 0.00116 2.10593 A11 2.12284 0.00000 0.00000 0.00067 0.00088 2.12372 A12 2.05557 0.00001 0.00000 -0.00232 -0.00211 2.05346 A13 2.10471 0.00000 0.00000 0.00046 0.00012 2.10483 A14 2.05561 0.00000 0.00000 -0.00258 -0.00247 2.05314 A15 2.12285 0.00000 0.00000 0.00220 0.00231 2.12515 A16 2.11908 0.00001 0.00000 -0.00162 -0.00267 2.11641 A17 2.04453 -0.00001 0.00000 -0.00106 -0.00053 2.04400 A18 2.11943 -0.00001 0.00000 0.00266 0.00318 2.12262 A19 1.27964 -0.00005 0.00000 -0.00988 -0.01019 1.26945 A20 1.98546 0.00009 0.00000 -0.13244 -0.13066 1.85480 A21 1.86532 -0.00003 0.00000 0.02572 0.02483 1.89015 A22 1.97945 -0.00001 0.00000 0.09200 0.08851 2.06796 A23 1.87234 0.00001 0.00000 0.01534 0.01364 1.88598 A24 2.24464 -0.00002 0.00000 0.00359 -0.00820 2.23644 A25 1.59295 -0.00011 0.00000 0.01866 0.01651 1.60946 A26 2.11487 0.00013 0.00000 0.00061 0.00160 2.11647 A27 2.16969 -0.00015 0.00000 -0.01443 -0.01727 2.15242 A28 1.98073 -0.00001 0.00000 -0.02427 -0.02386 1.95688 A29 1.44150 0.00007 0.00000 0.06648 0.06854 1.51004 A30 1.94980 0.00002 0.00000 -0.00778 -0.00815 1.94165 A31 1.59662 0.00013 0.00000 -0.03079 -0.03167 1.56494 A32 2.16571 0.00012 0.00000 0.00673 0.00417 2.16987 A33 2.11436 -0.00012 0.00000 0.00869 0.00905 2.12341 A34 1.44867 -0.00004 0.00000 -0.05120 -0.05090 1.39777 A35 1.97636 -0.00005 0.00000 0.02097 0.02186 1.99822 A36 1.95174 0.00000 0.00000 0.00627 0.00615 1.95789 D1 0.00036 0.00001 0.00000 -0.12142 -0.12100 -0.12064 D2 -2.96439 0.00002 0.00000 -0.07779 -0.07787 -3.04226 D3 2.96286 0.00000 0.00000 -0.13864 -0.13790 2.82495 D4 -0.00190 0.00001 0.00000 -0.09501 -0.09477 -0.09667 D5 -0.02692 0.00000 0.00000 0.07604 0.07565 0.04873 D6 3.13211 0.00000 0.00000 0.07694 0.07683 -3.07425 D7 -2.98667 0.00001 0.00000 0.09181 0.09114 -2.89553 D8 0.17235 0.00001 0.00000 0.09270 0.09232 0.26467 D9 -0.79327 -0.00002 0.00000 0.07896 0.07979 -0.71348 D10 0.64749 0.00002 0.00000 -0.00427 -0.00428 0.64321 D11 -2.86101 0.00000 0.00000 0.07184 0.07218 -2.78883 D12 2.16310 -0.00002 0.00000 0.06235 0.06319 2.22629 D13 -2.67932 0.00001 0.00000 -0.02088 -0.02088 -2.70020 D14 0.09536 0.00000 0.00000 0.05523 0.05558 0.15094 D15 0.02619 -0.00002 0.00000 0.08266 0.08238 0.10857 D16 -3.13231 -0.00002 0.00000 0.08138 0.08140 -3.05091 D17 2.98810 -0.00003 0.00000 0.03465 0.03365 3.02175 D18 -0.17040 -0.00003 0.00000 0.03336 0.03267 -0.13773 D19 0.79078 0.00005 0.00000 0.11046 0.11090 0.90168 D20 2.86146 0.00001 0.00000 0.09412 0.09391 2.95537 D21 -0.63853 0.00003 0.00000 0.01594 0.01672 -0.62181 D22 -2.16781 0.00006 0.00000 0.15726 0.15798 -2.00983 D23 -0.09713 0.00002 0.00000 0.14092 0.14099 0.04387 D24 2.68607 0.00004 0.00000 0.06273 0.06380 2.74987 D25 -0.02691 0.00001 0.00000 0.00694 0.00682 -0.02008 D26 3.12018 0.00000 0.00000 0.01498 0.01508 3.13526 D27 3.13232 0.00001 0.00000 0.00831 0.00788 3.14020 D28 -0.00378 0.00001 0.00000 0.01634 0.01614 0.01236 D29 -0.00032 0.00001 0.00000 -0.05753 -0.05733 -0.05764 D30 -3.13679 0.00000 0.00000 -0.07365 -0.07356 3.07283 D31 3.13599 0.00001 0.00000 -0.06525 -0.06525 3.07073 D32 -0.00049 0.00001 0.00000 -0.08138 -0.08149 -0.08198 D33 0.02758 -0.00001 0.00000 0.01377 0.01375 0.04133 D34 -3.13219 -0.00001 0.00000 0.01280 0.01248 -3.11971 D35 -3.11933 -0.00001 0.00000 0.03051 0.03066 -3.08868 D36 0.00408 -0.00001 0.00000 0.02954 0.02938 0.03347 D37 -0.87879 0.00012 0.00000 -0.04536 -0.04458 -0.92337 D38 -3.06116 0.00003 0.00000 -0.04820 -0.04729 -3.10845 D39 1.29332 -0.00001 0.00000 -0.06675 -0.06538 1.22794 D40 1.01914 0.00008 0.00000 0.07486 0.07229 1.09143 D41 -1.16323 -0.00001 0.00000 0.07202 0.06958 -1.09365 D42 -3.09193 -0.00006 0.00000 0.05348 0.05148 -3.04045 D43 -2.68485 0.00012 0.00000 -0.05336 -0.05079 -2.73564 D44 1.41597 0.00003 0.00000 -0.05620 -0.05350 1.36247 D45 -0.51273 -0.00002 0.00000 -0.07474 -0.07160 -0.58433 D46 0.87733 0.00018 0.00000 -0.00685 -0.00792 0.86940 D47 -1.28986 0.00007 0.00000 -0.02034 -0.02226 -1.31212 D48 3.05966 0.00009 0.00000 -0.00670 -0.00789 3.05177 D49 -1.02824 0.00010 0.00000 0.15798 0.16091 -0.86734 D50 3.08776 -0.00001 0.00000 0.14450 0.14657 -3.04886 D51 1.15409 0.00001 0.00000 0.15814 0.16094 1.31502 D52 2.67420 0.00013 0.00000 0.01467 0.01297 2.68717 D53 0.50701 0.00002 0.00000 0.00118 -0.00136 0.50565 D54 -1.42665 0.00004 0.00000 0.01482 0.01300 -1.41365 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.731384 0.001800 NO RMS Displacement 0.121644 0.001200 NO Predicted change in Energy=-5.929096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693496 0.445736 -0.438998 2 6 0 -3.642419 -1.012788 -0.487266 3 6 0 -4.755957 -1.752774 0.092241 4 6 0 -5.861643 -1.117534 0.545702 5 6 0 -5.959129 0.327391 0.489699 6 6 0 -4.919982 1.071103 0.044600 7 1 0 -4.666024 -2.838395 0.128236 8 1 0 -6.700637 -1.664862 0.974936 9 1 0 -6.896423 0.783367 0.806937 10 1 0 -4.967849 2.159234 0.014434 11 16 0 -1.303629 -0.417676 0.750098 12 6 0 -2.468255 -1.613315 -0.823338 13 1 0 -2.330243 -2.680458 -0.708630 14 1 0 -1.773088 -1.201578 -1.554312 15 6 0 -2.536620 1.191662 -0.618618 16 1 0 -1.744226 0.931358 -1.305955 17 1 0 -2.463470 2.219300 -0.279693 18 8 0 -1.844268 -0.789161 2.014375 19 8 0 0.065405 -0.374960 0.356580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460216 0.000000 3 C 2.498897 1.457180 0.000000 4 C 2.848563 2.450092 1.353403 0.000000 5 C 2.451444 2.849155 2.435710 1.449292 0.000000 6 C 1.459185 2.501530 2.829039 2.434740 1.353161 7 H 3.471755 2.181616 1.089934 2.136621 3.438747 8 H 3.936589 3.451946 2.137443 1.089826 2.180450 9 H 3.453273 3.935693 3.394761 2.180009 1.089530 10 H 2.183037 3.474218 3.918516 3.437779 2.136390 11 S 2.805511 2.712041 3.759498 4.615958 4.721928 12 C 2.426649 1.360970 2.468059 3.692581 4.204356 13 H 3.421147 2.133525 2.717734 4.060402 4.863328 14 H 2.765056 2.160701 3.451443 4.597108 4.902924 15 C 1.388175 2.469746 3.755061 4.212340 3.699851 16 H 2.187943 2.837797 4.269665 4.957793 4.621099 17 H 2.164225 3.446651 4.601218 4.833561 4.048569 18 O 3.311141 3.088943 3.619542 4.290004 4.528069 19 O 3.928845 3.855757 5.021332 5.976377 6.066797 6 7 8 9 10 6 C 0.000000 7 H 3.918631 0.000000 8 H 3.394372 2.496745 0.000000 9 H 2.137818 4.307259 2.461784 0.000000 10 H 1.089601 5.008029 4.306835 2.498093 0.000000 11 S 3.973940 4.189545 5.543800 5.720584 4.539623 12 C 3.737698 2.690075 4.598860 5.292500 4.602387 13 H 4.620424 2.486193 4.792303 5.928324 5.558993 14 H 4.198160 3.725482 5.558099 5.980306 4.895153 15 C 2.476855 4.618822 5.295109 4.605083 2.692179 16 H 3.453832 4.980446 6.042254 5.570579 3.693623 17 H 2.730929 5.531539 5.883399 4.784740 2.522307 18 O 4.098856 3.964743 5.042976 5.427248 4.738097 19 O 5.200242 5.339201 6.915601 7.071887 5.645604 11 12 13 14 15 11 S 0.000000 12 C 2.293819 0.000000 13 H 2.881320 1.082127 0.000000 14 H 2.478951 1.089544 1.792397 0.000000 15 C 2.446144 2.813269 3.878661 2.680691 0.000000 16 H 2.498274 2.689331 3.707483 2.147541 1.080777 17 H 3.059305 3.870983 4.920301 3.715331 1.084555 18 O 1.424320 3.020134 3.350811 3.593144 3.366848 19 O 1.425109 3.056986 3.491293 2.777564 3.189961 16 17 18 19 16 H 0.000000 17 H 1.797031 0.000000 18 O 3.740961 3.833667 0.000000 19 O 2.783029 3.678347 2.562557 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 -0.702409 0.905174 -0.480037 2 6 0 -0.603760 -0.514352 -0.807824 3 6 0 -1.649204 -1.401478 -0.314439 4 6 0 -2.743368 -0.915327 0.316563 5 6 0 -2.894838 0.508234 0.542347 6 6 0 -1.914650 1.370299 0.185810 7 1 0 -1.519168 -2.469121 -0.491031 8 1 0 -3.531912 -1.572323 0.683000 9 1 0 -3.824004 0.851983 0.995738 10 1 0 -2.002437 2.441292 0.366087 11 16 0 1.790816 -0.052551 0.378731 12 6 0 0.565376 -0.985244 -1.321265 13 1 0 0.748007 -2.047262 -1.420069 14 1 0 1.194927 -0.411441 -2.000620 15 6 0 0.412969 1.725149 -0.583007 16 1 0 1.165891 1.635989 -1.353226 17 1 0 0.472819 2.673244 -0.059754 18 8 0 1.349854 -0.679636 1.579150 19 8 0 3.127912 0.127602 -0.080239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9974858 0.7169469 0.6595568 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 338.4326603482 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989595 -0.142858 0.004550 -0.016524 Ang= -16.55 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) = 0.630733649484E-02 A.U. after 19 cycles NFock= 18 Conv=0.23D-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 0.011929739 0.013466980 0.001388807 2 6 -0.010333651 0.009610610 0.004207694 3 6 -0.000835127 -0.000957466 -0.003042828 4 6 -0.001016739 0.000558936 0.000944495 5 6 -0.001669495 -0.000682868 -0.000619186 6 6 0.002090383 0.000248905 -0.000356293 7 1 0.000028265 -0.000093034 0.000102156 8 1 -0.000110793 -0.000090564 -0.000361003 9 1 0.000411851 0.000165323 0.001005980 10 1 -0.000023649 -0.000006034 -0.000053131 11 16 0.001503483 -0.001705148 0.001140566 12 6 0.011186611 -0.009698171 -0.009494723 13 1 0.001641378 -0.001814956 0.001863476 14 1 0.000316855 -0.000709982 -0.000349149 15 6 -0.014947224 -0.009899483 0.003605544 16 1 0.000925807 -0.000521060 -0.000290478 17 1 -0.001842003 -0.001086892 -0.001486138 18 8 -0.000049502 0.002180381 0.002559543 19 8 0.000793811 0.001034523 -0.000765331 ------------------------------------------------------------------- Cartesian Forces: Max 0.014947224 RMS 0.004677605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016355746 RMS 0.002503878 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 13 16 17 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 --- -0.03359 0.00418 0.00692 0.00784 0.01141 Eigenvalues --- 0.01252 0.01481 0.01921 0.02096 0.02384 Eigenvalues --- 0.02613 0.02722 0.02763 0.02965 0.03433 Eigenvalues --- 0.03597 0.03879 0.04091 0.04565 0.05175 Eigenvalues --- 0.05348 0.05582 0.06041 0.07102 0.10215 Eigenvalues --- 0.10901 0.10958 0.11299 0.11535 0.11873 Eigenvalues --- 0.15038 0.15432 0.16086 0.25592 0.25717 Eigenvalues --- 0.26268 0.26332 0.26912 0.27285 0.27720 Eigenvalues --- 0.28134 0.33212 0.39090 0.41197 0.48868 Eigenvalues --- 0.49380 0.51412 0.52792 0.53328 0.54032 Eigenvalues --- 0.72617 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.60808 -0.48031 0.26922 0.22852 -0.21578 D24 D53 A34 A19 D19 1 -0.17270 0.14536 0.14350 0.13564 -0.09716 RFO step: Lambda0=1.458784909D-04 Lambda=-3.89257717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07827520 RMS(Int)= 0.00311771 Iteration 2 RMS(Cart)= 0.00347621 RMS(Int)= 0.00076872 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00076870 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75941 0.00139 0.00000 -0.00064 -0.00035 2.75906 R2 2.75746 -0.00081 0.00000 -0.00365 -0.00370 2.75376 R3 2.62327 -0.01636 0.00000 -0.02942 -0.02894 2.59433 R4 2.75367 0.00073 0.00000 -0.00101 -0.00114 2.75254 R5 2.57186 0.01547 0.00000 0.03192 0.03191 2.60377 R6 2.55756 0.00135 0.00000 0.00307 0.00313 2.56069 R7 2.05968 0.00010 0.00000 0.00000 0.00000 2.05967 R8 2.73877 0.00013 0.00000 -0.00289 -0.00270 2.73607 R9 2.05947 -0.00001 0.00000 -0.00049 -0.00049 2.05898 R10 2.55710 0.00150 0.00000 0.00332 0.00346 2.56056 R11 2.05891 0.00001 0.00000 -0.00007 -0.00007 2.05884 R12 2.05905 0.00000 0.00000 0.00032 0.00032 2.05937 R13 4.33469 0.00339 0.00000 0.09936 0.09923 4.43392 R14 4.62254 0.00097 0.00000 -0.11675 -0.11720 4.50535 R15 2.69158 0.00172 0.00000 0.00084 0.00084 2.69242 R16 2.69307 0.00100 0.00000 0.00145 0.00145 2.69451 R17 2.04492 0.00220 0.00000 0.00364 0.00364 2.04856 R18 2.05894 0.00017 0.00000 -0.00592 -0.00592 2.05302 R19 2.04237 0.00099 0.00000 0.01004 0.01004 2.05241 R20 2.04951 -0.00162 0.00000 -0.00208 -0.00208 2.04744 A1 2.05831 -0.00009 0.00000 0.00124 0.00058 2.05890 A2 2.09820 0.00068 0.00000 -0.00841 -0.00843 2.08977 A3 2.10956 -0.00051 0.00000 0.01025 0.01081 2.12036 A4 2.05709 0.00002 0.00000 0.00254 0.00213 2.05922 A5 2.07040 -0.00073 0.00000 0.01716 0.01671 2.08711 A6 2.13343 0.00082 0.00000 -0.01376 -0.01330 2.12012 A7 2.11671 -0.00003 0.00000 0.00204 0.00157 2.11828 A8 2.04417 0.00004 0.00000 0.00072 0.00094 2.04511 A9 2.12216 0.00000 0.00000 -0.00267 -0.00244 2.11973 A10 2.10593 -0.00018 0.00000 -0.00071 -0.00086 2.10508 A11 2.12372 0.00000 0.00000 -0.00148 -0.00141 2.12231 A12 2.05346 0.00018 0.00000 0.00223 0.00230 2.05576 A13 2.10483 -0.00003 0.00000 -0.00003 -0.00010 2.10473 A14 2.05314 0.00012 0.00000 0.00256 0.00258 2.05572 A15 2.12515 -0.00009 0.00000 -0.00243 -0.00242 2.12274 A16 2.11641 0.00039 0.00000 0.00244 0.00213 2.11854 A17 2.04400 -0.00018 0.00000 0.00048 0.00064 2.04464 A18 2.12262 -0.00021 0.00000 -0.00293 -0.00277 2.11984 A19 1.26945 -0.00059 0.00000 0.00881 0.00862 1.27807 A20 1.85480 0.00311 0.00000 0.08587 0.08707 1.94187 A21 1.89015 -0.00151 0.00000 -0.01125 -0.01177 1.87839 A22 2.06796 -0.00219 0.00000 -0.06080 -0.06280 2.00516 A23 1.88598 0.00124 0.00000 -0.00547 -0.00628 1.87971 A24 2.23644 0.00007 0.00000 0.01156 0.00603 2.24247 A25 1.60946 -0.00300 0.00000 -0.01368 -0.01466 1.59480 A26 2.11647 0.00280 0.00000 0.00188 0.00236 2.11883 A27 2.15242 -0.00157 0.00000 0.00847 0.00735 2.15977 A28 1.95688 0.00030 0.00000 0.01280 0.01298 1.96985 A29 1.51004 0.00078 0.00000 -0.03782 -0.03700 1.47303 A30 1.94165 -0.00056 0.00000 0.00580 0.00561 1.94726 A31 1.56494 0.00399 0.00000 0.02921 0.02894 1.59389 A32 2.16987 0.00169 0.00000 -0.00461 -0.00599 2.16388 A33 2.12341 -0.00280 0.00000 -0.00508 -0.00506 2.11836 A34 1.39777 -0.00163 0.00000 0.03223 0.03244 1.43020 A35 1.99822 -0.00045 0.00000 -0.01406 -0.01372 1.98450 A36 1.95789 0.00068 0.00000 -0.00415 -0.00430 1.95359 D1 -0.12064 0.00064 0.00000 0.06919 0.06937 -0.05127 D2 -3.04226 0.00002 0.00000 0.04210 0.04198 -3.00028 D3 2.82495 0.00110 0.00000 0.08786 0.08811 2.91306 D4 -0.09667 0.00047 0.00000 0.06077 0.06072 -0.03595 D5 0.04873 -0.00017 0.00000 -0.03881 -0.03897 0.00976 D6 -3.07425 -0.00011 0.00000 -0.03838 -0.03841 -3.11266 D7 -2.89553 -0.00077 0.00000 -0.05541 -0.05577 -2.95129 D8 0.26467 -0.00071 0.00000 -0.05498 -0.05520 0.20947 D9 -0.71348 -0.00052 0.00000 -0.05165 -0.05125 -0.76474 D10 0.64321 0.00002 0.00000 0.00886 0.00877 0.65198 D11 -2.78883 -0.00183 0.00000 -0.05326 -0.05312 -2.84196 D12 2.22629 0.00000 0.00000 -0.03352 -0.03310 2.19319 D13 -2.70020 0.00055 0.00000 0.02698 0.02692 -2.67328 D14 0.15094 -0.00131 0.00000 -0.03514 -0.03497 0.11597 D15 0.10857 -0.00069 0.00000 -0.05214 -0.05227 0.05630 D16 -3.05091 -0.00030 0.00000 -0.04659 -0.04657 -3.09747 D17 3.02175 -0.00025 0.00000 -0.01978 -0.02027 3.00148 D18 -0.13773 0.00013 0.00000 -0.01423 -0.01457 -0.15230 D19 0.90168 -0.00076 0.00000 -0.07603 -0.07582 0.82586 D20 2.95537 -0.00149 0.00000 -0.06934 -0.06943 2.88595 D21 -0.62181 0.00029 0.00000 -0.02186 -0.02157 -0.64338 D22 -2.00983 -0.00129 0.00000 -0.10676 -0.10641 -2.11624 D23 0.04387 -0.00202 0.00000 -0.10007 -0.10002 -0.05616 D24 2.74987 -0.00024 0.00000 -0.05259 -0.05217 2.69770 D25 -0.02008 0.00023 0.00000 0.00197 0.00191 -0.01817 D26 3.13526 0.00023 0.00000 -0.00137 -0.00133 3.13394 D27 3.14020 -0.00016 0.00000 -0.00387 -0.00407 3.13612 D28 0.01236 -0.00017 0.00000 -0.00721 -0.00731 0.00505 D29 -0.05764 0.00027 0.00000 0.03151 0.03159 -0.02605 D30 3.07283 0.00046 0.00000 0.04238 0.04242 3.11524 D31 3.07073 0.00028 0.00000 0.03469 0.03468 3.10542 D32 -0.08198 0.00047 0.00000 0.04556 0.04551 -0.03647 D33 0.04133 -0.00029 0.00000 -0.01176 -0.01177 0.02955 D34 -3.11971 -0.00035 0.00000 -0.01217 -0.01232 -3.13204 D35 -3.08868 -0.00048 0.00000 -0.02312 -0.02305 -3.11173 D36 0.03347 -0.00054 0.00000 -0.02352 -0.02360 0.00986 D37 -0.92337 0.00379 0.00000 0.03436 0.03462 -0.88875 D38 -3.10845 0.00210 0.00000 0.03514 0.03542 -3.07303 D39 1.22794 0.00236 0.00000 0.04326 0.04365 1.27159 D40 1.09143 0.00073 0.00000 -0.04628 -0.04715 1.04428 D41 -1.09365 -0.00096 0.00000 -0.04550 -0.04635 -1.14000 D42 -3.04045 -0.00070 0.00000 -0.03739 -0.03812 -3.07857 D43 -2.73564 0.00225 0.00000 0.03526 0.03638 -2.69926 D44 1.36247 0.00056 0.00000 0.03604 0.03718 1.39965 D45 -0.58433 0.00082 0.00000 0.04415 0.04540 -0.53892 D46 0.86940 0.00333 0.00000 0.00928 0.00884 0.87825 D47 -1.31212 0.00226 0.00000 0.02451 0.02352 -1.28859 D48 3.05177 0.00219 0.00000 0.01521 0.01461 3.06638 D49 -0.86734 -0.00047 0.00000 -0.10833 -0.10659 -0.97393 D50 -3.04886 -0.00154 0.00000 -0.09309 -0.09191 -3.14077 D51 1.31502 -0.00161 0.00000 -0.10239 -0.10082 1.21420 D52 2.68717 0.00125 0.00000 0.00072 -0.00014 2.68703 D53 0.50565 0.00018 0.00000 0.01596 0.01454 0.52019 D54 -1.41365 0.00011 0.00000 0.00666 0.00563 -1.40802 Item Value Threshold Converged? Maximum Force 0.016356 0.000450 NO RMS Force 0.002504 0.000300 NO Maximum Displacement 0.476026 0.001800 NO RMS Displacement 0.078462 0.001200 NO Predicted change in Energy=-2.200104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.683431 0.431572 -0.405274 2 6 0 -3.648459 -1.025983 -0.482721 3 6 0 -4.798178 -1.764968 0.020940 4 6 0 -5.898211 -1.125866 0.487486 5 6 0 -5.952628 0.320630 0.519091 6 6 0 -4.892866 1.059658 0.110747 7 1 0 -4.740535 -2.853080 -0.004347 8 1 0 -6.763087 -1.674916 0.858549 9 1 0 -6.869006 0.786613 0.879797 10 1 0 -4.915236 2.148886 0.136819 11 16 0 -1.278431 -0.358087 0.740305 12 6 0 -2.469320 -1.661961 -0.804673 13 1 0 -2.340055 -2.726461 -0.645618 14 1 0 -1.751741 -1.275413 -1.522974 15 6 0 -2.533323 1.152225 -0.611826 16 1 0 -1.774518 0.888187 -1.342638 17 1 0 -2.452118 2.186597 -0.299801 18 8 0 -1.779152 -0.537259 2.062097 19 8 0 0.078344 -0.304722 0.305066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460030 0.000000 3 C 2.499821 1.456580 0.000000 4 C 2.850945 2.452073 1.355061 0.000000 5 C 2.452757 2.850647 2.435288 1.447864 0.000000 6 C 1.457225 2.500131 2.827639 2.434988 1.354992 7 H 3.473781 2.181686 1.089932 2.136676 3.437382 8 H 3.939394 3.452683 2.137888 1.089566 2.180431 9 H 3.453310 3.938766 3.396546 2.180350 1.089493 10 H 2.181829 3.473953 3.917318 3.437035 2.136547 11 S 2.778478 2.749348 3.858163 4.689965 4.728395 12 C 2.452848 1.377857 2.473019 3.703292 4.220955 13 H 3.440289 2.151762 2.722340 4.062795 4.867442 14 H 2.809711 2.177587 3.450233 4.610589 4.936075 15 C 1.372863 2.450467 3.746995 4.209591 3.696237 16 H 2.175108 2.813389 4.247480 4.940709 4.609204 17 H 2.146478 3.432982 4.606705 4.844356 4.050430 18 O 3.263868 3.195193 3.845531 4.448877 4.531528 19 O 3.898418 3.876840 5.098383 6.035459 6.067083 6 7 8 9 10 6 C 0.000000 7 H 3.917394 0.000000 8 H 3.396297 2.494670 0.000000 9 H 2.138018 4.308070 2.463898 0.000000 10 H 1.089769 5.007007 4.307773 2.494999 0.000000 11 S 3.933254 4.331935 5.641762 5.708268 4.458190 12 C 3.757497 2.686578 4.604662 5.309443 4.625091 13 H 4.628567 2.487883 4.788682 5.931270 5.568911 14 H 4.241258 3.705152 5.562809 6.017612 4.948579 15 C 2.469438 4.613381 5.295813 4.599647 2.688365 16 H 3.444681 4.958362 6.024993 5.559077 3.693543 17 H 2.719520 5.542787 5.902331 4.781245 2.501801 18 O 4.006635 4.289873 5.251895 5.390462 4.555995 19 O 5.158704 5.459987 6.999211 7.055990 5.566358 11 12 13 14 15 11 S 0.000000 12 C 2.346329 0.000000 13 H 2.942281 1.084051 0.000000 14 H 2.487557 1.086414 1.794827 0.000000 15 C 2.384126 2.821513 3.883645 2.708227 0.000000 16 H 2.477489 2.697297 3.724425 2.171222 1.086088 17 H 2.989110 3.881571 4.926488 3.737940 1.083457 18 O 1.424766 3.155892 3.526887 3.660376 3.251614 19 O 1.425875 3.092606 3.552080 2.762821 3.127970 16 17 18 19 16 H 0.000000 17 H 1.797921 0.000000 18 O 3.691089 3.667538 0.000000 19 O 2.751556 3.602191 2.567396 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 -0.671128 0.794031 -0.590315 2 6 0 -0.639445 -0.661070 -0.705926 3 6 0 -1.751600 -1.415690 -0.144425 4 6 0 -2.818582 -0.791585 0.410759 5 6 0 -2.872740 0.653527 0.481682 6 6 0 -1.843915 1.405577 0.021309 7 1 0 -1.694291 -2.502674 -0.200410 8 1 0 -3.655737 -1.352207 0.825522 9 1 0 -3.763376 1.107724 0.914658 10 1 0 -1.865979 2.493763 0.075730 11 16 0 1.806672 -0.016209 0.370912 12 6 0 0.516201 -1.285364 -1.122136 13 1 0 0.657355 -2.353050 -0.998491 14 1 0 1.183225 -0.879114 -1.877342 15 6 0 0.461457 1.523031 -0.855951 16 1 0 1.169666 1.279326 -1.642485 17 1 0 0.562073 2.549671 -0.524641 18 8 0 1.396385 -0.229306 1.718581 19 8 0 3.130968 0.051951 -0.153220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058578 0.7039224 0.6563264 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 337.8724275042 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995679 0.092237 -0.003087 0.010317 Ang= 10.66 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) = 0.418474594937E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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 -0.001457949 -0.001171105 0.000676523 2 6 0.002422271 -0.000891338 -0.000323367 3 6 0.000140906 -0.000027552 -0.000634147 4 6 -0.000010647 0.000088380 0.000317981 5 6 -0.000175087 -0.000014924 -0.000321043 6 6 0.000067340 -0.000065527 0.000339810 7 1 -0.000043435 -0.000000003 -0.000098921 8 1 -0.000151906 0.000003336 -0.000318014 9 1 0.000110357 -0.000005538 0.000309139 10 1 0.000058013 0.000005593 0.000095207 11 16 -0.000602380 -0.001089156 -0.000226613 12 6 -0.002004230 0.001096421 0.000061841 13 1 -0.000144060 0.000284985 0.000683762 14 1 -0.000033991 0.000004335 0.000039030 15 6 0.001710452 0.000124457 -0.000405618 16 1 0.000196343 0.000322255 0.000207542 17 1 -0.000221864 0.000200375 -0.000228219 18 8 0.000398578 0.000825595 -0.000170195 19 8 -0.000258710 0.000309411 -0.000004698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422271 RMS 0.000643833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369990 RMS 0.000341528 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 13 14 16 17 18 19 20 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 --- -0.03451 0.00525 0.00672 0.00770 0.01136 Eigenvalues --- 0.01254 0.01504 0.01917 0.02103 0.02371 Eigenvalues --- 0.02614 0.02721 0.02764 0.02970 0.03417 Eigenvalues --- 0.03585 0.03864 0.04197 0.04588 0.05018 Eigenvalues --- 0.05307 0.05619 0.06026 0.07112 0.10202 Eigenvalues --- 0.10909 0.11023 0.11298 0.11656 0.11864 Eigenvalues --- 0.15078 0.15461 0.16226 0.25593 0.25719 Eigenvalues --- 0.26284 0.26334 0.26921 0.27307 0.27725 Eigenvalues --- 0.28134 0.33303 0.39224 0.41727 0.48936 Eigenvalues --- 0.49382 0.51419 0.53010 0.53373 0.54093 Eigenvalues --- 0.72688 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.62290 -0.46485 0.27795 0.23994 -0.20545 D24 A34 D53 A19 D19 1 -0.16989 0.15319 0.14179 0.13449 -0.09708 RFO step: Lambda0=6.193308104D-06 Lambda=-4.63634378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04676549 RMS(Int)= 0.00116977 Iteration 2 RMS(Cart)= 0.00128692 RMS(Int)= 0.00024064 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00024064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75906 -0.00029 0.00000 -0.00012 -0.00010 2.75896 R2 2.75376 0.00005 0.00000 0.00075 0.00070 2.75446 R3 2.59433 0.00140 0.00000 0.00566 0.00576 2.60009 R4 2.75254 -0.00018 0.00000 0.00306 0.00303 2.75556 R5 2.60377 -0.00237 0.00000 -0.01755 -0.01754 2.58623 R6 2.56069 0.00019 0.00000 -0.00053 -0.00047 2.56022 R7 2.05967 0.00000 0.00000 -0.00002 -0.00002 2.05965 R8 2.73607 -0.00005 0.00000 0.00122 0.00132 2.73738 R9 2.05898 0.00001 0.00000 -0.00004 -0.00004 2.05894 R10 2.56056 0.00000 0.00000 -0.00049 -0.00045 2.56011 R11 2.05884 0.00001 0.00000 0.00008 0.00008 2.05893 R12 2.05937 0.00001 0.00000 0.00033 0.00033 2.05970 R13 4.43392 -0.00016 0.00000 0.05899 0.05895 4.49287 R14 4.50535 -0.00059 0.00000 -0.03321 -0.03332 4.47203 R15 2.69242 -0.00040 0.00000 -0.00295 -0.00295 2.68947 R16 2.69451 -0.00023 0.00000 -0.00122 -0.00122 2.69330 R17 2.04856 -0.00020 0.00000 0.00021 0.00021 2.04877 R18 2.05302 -0.00005 0.00000 -0.00107 -0.00107 2.05195 R19 2.05241 -0.00008 0.00000 -0.00204 -0.00204 2.05037 R20 2.04744 0.00011 0.00000 0.00205 0.00205 2.04948 A1 2.05890 0.00015 0.00000 0.00143 0.00110 2.06000 A2 2.08977 -0.00038 0.00000 -0.00022 -0.00018 2.08959 A3 2.12036 0.00024 0.00000 -0.00128 -0.00099 2.11938 A4 2.05922 -0.00008 0.00000 -0.00114 -0.00144 2.05778 A5 2.08711 0.00040 0.00000 0.00647 0.00639 2.09350 A6 2.12012 -0.00031 0.00000 -0.00201 -0.00180 2.11832 A7 2.11828 0.00007 0.00000 0.00158 0.00135 2.11964 A8 2.04511 -0.00003 0.00000 -0.00140 -0.00129 2.04382 A9 2.11973 -0.00003 0.00000 -0.00025 -0.00014 2.11958 A10 2.10508 -0.00002 0.00000 -0.00020 -0.00030 2.10477 A11 2.12231 0.00002 0.00000 0.00100 0.00104 2.12335 A12 2.05576 0.00000 0.00000 -0.00074 -0.00070 2.05506 A13 2.10473 -0.00009 0.00000 -0.00012 -0.00023 2.10450 A14 2.05572 0.00004 0.00000 -0.00062 -0.00057 2.05515 A15 2.12274 0.00005 0.00000 0.00075 0.00080 2.12353 A16 2.11854 -0.00003 0.00000 0.00074 0.00049 2.11903 A17 2.04464 0.00000 0.00000 -0.00102 -0.00090 2.04374 A18 2.11984 0.00003 0.00000 0.00028 0.00041 2.12025 A19 1.27807 -0.00008 0.00000 -0.00213 -0.00211 1.27597 A20 1.94187 0.00030 0.00000 0.05308 0.05308 1.99495 A21 1.87839 0.00019 0.00000 -0.01294 -0.01320 1.86519 A22 2.00516 -0.00007 0.00000 -0.03651 -0.03662 1.96853 A23 1.87971 -0.00021 0.00000 -0.00524 -0.00552 1.87419 A24 2.24247 -0.00007 0.00000 0.00502 0.00325 2.24573 A25 1.59480 0.00032 0.00000 -0.00213 -0.00235 1.59244 A26 2.11883 -0.00034 0.00000 -0.00583 -0.00579 2.11303 A27 2.15977 0.00020 0.00000 0.01165 0.01113 2.17090 A28 1.96985 -0.00020 0.00000 0.01018 0.01026 1.98012 A29 1.47303 -0.00028 0.00000 -0.03822 -0.03787 1.43517 A30 1.94726 0.00021 0.00000 0.00583 0.00574 1.95300 A31 1.59389 -0.00029 0.00000 0.00139 0.00120 1.59508 A32 2.16388 -0.00004 0.00000 0.00916 0.00900 2.17288 A33 2.11836 0.00017 0.00000 -0.00715 -0.00709 2.11127 A34 1.43020 0.00025 0.00000 0.01999 0.01992 1.45013 A35 1.98450 0.00014 0.00000 -0.00628 -0.00619 1.97832 A36 1.95359 -0.00016 0.00000 -0.00584 -0.00582 1.94777 D1 -0.05127 0.00030 0.00000 0.05394 0.05396 0.00269 D2 -3.00028 0.00023 0.00000 0.03526 0.03526 -2.96502 D3 2.91306 0.00042 0.00000 0.05339 0.05345 2.96651 D4 -0.03595 0.00036 0.00000 0.03471 0.03475 -0.00120 D5 0.00976 -0.00019 0.00000 -0.03846 -0.03852 -0.02876 D6 -3.11266 -0.00016 0.00000 -0.03842 -0.03845 3.13208 D7 -2.95129 -0.00025 0.00000 -0.03802 -0.03809 -2.98939 D8 0.20947 -0.00021 0.00000 -0.03797 -0.03802 0.17145 D9 -0.76474 -0.00031 0.00000 -0.03250 -0.03240 -0.79714 D10 0.65198 -0.00021 0.00000 -0.00814 -0.00809 0.64389 D11 -2.84196 -0.00034 0.00000 -0.02318 -0.02314 -2.86509 D12 2.19319 -0.00020 0.00000 -0.03278 -0.03271 2.16048 D13 -2.67328 -0.00009 0.00000 -0.00843 -0.00840 -2.68168 D14 0.11597 -0.00023 0.00000 -0.02347 -0.02345 0.09252 D15 0.05630 -0.00019 0.00000 -0.03052 -0.03053 0.02577 D16 -3.09747 -0.00021 0.00000 -0.03636 -0.03634 -3.13381 D17 3.00148 -0.00004 0.00000 -0.01049 -0.01060 2.99088 D18 -0.15230 -0.00007 0.00000 -0.01633 -0.01641 -0.16871 D19 0.82586 -0.00021 0.00000 -0.03203 -0.03203 0.79383 D20 2.88595 -0.00036 0.00000 -0.02313 -0.02319 2.86276 D21 -0.64338 -0.00009 0.00000 0.01590 0.01603 -0.62735 D22 -2.11624 -0.00031 0.00000 -0.05152 -0.05148 -2.16772 D23 -0.05616 -0.00045 0.00000 -0.04262 -0.04264 -0.09879 D24 2.69770 -0.00018 0.00000 -0.00358 -0.00342 2.69429 D25 -0.01817 -0.00004 0.00000 -0.01079 -0.01079 -0.02896 D26 3.13394 -0.00010 0.00000 -0.01805 -0.01804 3.11590 D27 3.13612 -0.00001 0.00000 -0.00469 -0.00472 3.13140 D28 0.00505 -0.00007 0.00000 -0.01195 -0.01197 -0.00692 D29 -0.02605 0.00015 0.00000 0.02831 0.02833 0.00228 D30 3.11524 0.00018 0.00000 0.03279 0.03278 -3.13516 D31 3.10542 0.00021 0.00000 0.03531 0.03531 3.14073 D32 -0.03647 0.00025 0.00000 0.03978 0.03976 0.00329 D33 0.02955 -0.00003 0.00000 -0.00255 -0.00257 0.02699 D34 -3.13204 -0.00007 0.00000 -0.00261 -0.00266 -3.13470 D35 -3.11173 -0.00006 0.00000 -0.00720 -0.00720 -3.11893 D36 0.00986 -0.00010 0.00000 -0.00726 -0.00729 0.00257 D37 -0.88875 -0.00024 0.00000 0.00685 0.00695 -0.88180 D38 -3.07303 0.00004 0.00000 0.01128 0.01144 -3.06159 D39 1.27159 -0.00006 0.00000 0.02018 0.02044 1.29203 D40 1.04428 -0.00039 0.00000 -0.04277 -0.04321 1.00107 D41 -1.14000 -0.00011 0.00000 -0.03834 -0.03873 -1.17873 D42 -3.07857 -0.00021 0.00000 -0.02943 -0.02972 -3.10829 D43 -2.69926 0.00005 0.00000 0.01001 0.01028 -2.68898 D44 1.39965 0.00033 0.00000 0.01444 0.01476 1.41441 D45 -0.53892 0.00023 0.00000 0.02335 0.02377 -0.51515 D46 0.87825 -0.00023 0.00000 0.00170 0.00151 0.87976 D47 -1.28859 -0.00022 0.00000 -0.00600 -0.00620 -1.29479 D48 3.06638 -0.00014 0.00000 -0.00785 -0.00799 3.05839 D49 -0.97393 -0.00054 0.00000 -0.06330 -0.06290 -1.03683 D50 -3.14077 -0.00053 0.00000 -0.07100 -0.07061 3.07181 D51 1.21420 -0.00046 0.00000 -0.07285 -0.07240 1.14180 D52 2.68703 0.00000 0.00000 -0.01154 -0.01191 2.67512 D53 0.52019 0.00002 0.00000 -0.01924 -0.01962 0.50058 D54 -1.40802 0.00009 0.00000 -0.02109 -0.02141 -1.42943 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.293834 0.001800 NO RMS Displacement 0.046800 0.001200 NO Predicted change in Energy=-2.436491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678173 0.416683 -0.395590 2 6 0 -3.648500 -1.040511 -0.480665 3 6 0 -4.819071 -1.775177 -0.015561 4 6 0 -5.915907 -1.133234 0.453874 5 6 0 -5.943255 0.312459 0.540793 6 6 0 -4.873299 1.046665 0.151572 7 1 0 -4.779981 -2.862600 -0.078089 8 1 0 -6.801355 -1.677850 0.780184 9 1 0 -6.846627 0.780246 0.930903 10 1 0 -4.875546 2.134668 0.216565 11 16 0 -1.268750 -0.326917 0.741650 12 6 0 -2.480408 -1.683220 -0.789675 13 1 0 -2.362568 -2.746118 -0.611419 14 1 0 -1.737480 -1.304391 -1.485095 15 6 0 -2.528712 1.137047 -0.625685 16 1 0 -1.779511 0.878594 -1.366725 17 1 0 -2.452472 2.176765 -0.326686 18 8 0 -1.749561 -0.381769 2.080055 19 8 0 0.079225 -0.285689 0.280618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459977 0.000000 3 C 2.500064 1.458181 0.000000 4 C 2.851541 2.454199 1.354810 0.000000 5 C 2.453216 2.853034 2.435476 1.448561 0.000000 6 C 1.457596 2.501231 2.827307 2.435236 1.354754 7 H 3.473973 2.182275 1.089921 2.136357 3.437619 8 H 3.940022 3.454914 2.138255 1.089542 2.180590 9 H 3.454108 3.941535 3.396611 2.180642 1.089538 10 H 2.181721 3.474699 3.917137 3.437710 2.136720 11 S 2.766149 2.768842 3.908402 4.725361 4.722303 12 C 2.449395 1.368576 2.465167 3.694800 4.212384 13 H 3.432304 2.140049 2.707799 4.045054 4.848072 14 H 2.813434 2.174974 3.446356 4.609572 4.940341 15 C 1.375910 2.452899 3.754869 4.218141 3.701313 16 H 2.182059 2.821557 4.255240 4.946898 4.614748 17 H 2.145921 3.435849 4.616864 4.853941 4.051385 18 O 3.238192 3.255334 3.969267 4.535152 4.520879 19 O 3.881833 3.878820 5.128313 6.057223 6.057700 6 7 8 9 10 6 C 0.000000 7 H 3.917117 0.000000 8 H 3.396400 2.495240 0.000000 9 H 2.138308 4.308065 2.463128 0.000000 10 H 1.089945 5.006860 4.308329 2.495977 0.000000 11 S 3.902268 4.407993 5.695281 5.689846 4.398193 12 C 3.750219 2.680546 4.597289 5.300275 4.617951 13 H 4.612063 2.478284 4.772901 5.909381 5.551818 14 H 4.247293 3.696552 5.560017 6.023798 4.956837 15 C 2.471717 4.622256 5.306184 4.603766 2.685565 16 H 3.450362 4.965877 6.030219 5.564569 3.697291 17 H 2.714085 5.556464 5.915741 4.779162 2.483582 18 O 3.939189 4.471639 5.374952 5.352654 4.424572 19 O 5.130235 5.511898 7.037759 7.037507 5.514706 11 12 13 14 15 11 S 0.000000 12 C 2.377526 0.000000 13 H 2.979893 1.084164 0.000000 14 H 2.476602 1.085847 1.797949 0.000000 15 C 2.366496 2.825443 3.886743 2.706520 0.000000 16 H 2.481810 2.717928 3.748196 2.186595 1.085007 17 H 2.968327 3.887753 4.931929 3.737856 1.084540 18 O 1.423206 3.234697 3.634550 3.682617 3.199204 19 O 1.425232 3.106500 3.579356 2.730551 3.105946 16 17 18 19 16 H 0.000000 17 H 1.794382 0.000000 18 O 3.670109 3.582259 0.000000 19 O 2.743026 3.583572 2.567423 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 -0.654630 0.716065 -0.655865 2 6 0 -0.657181 -0.743708 -0.631530 3 6 0 -1.806190 -1.414214 -0.034463 4 6 0 -2.856493 -0.713720 0.457150 5 6 0 -2.851704 0.734669 0.435369 6 6 0 -1.797862 1.412723 -0.079431 7 1 0 -1.791124 -2.503883 -0.016485 8 1 0 -3.727179 -1.211746 0.882566 9 1 0 -3.717612 1.251127 0.848367 10 1 0 -1.775999 2.502299 -0.097469 11 16 0 1.813263 0.003880 0.370720 12 6 0 0.475181 -1.434626 -0.968260 13 1 0 0.585749 -2.483673 -0.717883 14 1 0 1.175410 -1.126164 -1.738711 15 6 0 0.489175 1.390368 -1.016631 16 1 0 1.181024 1.059948 -1.784360 17 1 0 0.604498 2.447478 -0.803451 18 8 0 1.424421 0.060383 1.738611 19 8 0 3.126985 -0.020733 -0.181378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052576 0.7004867 0.6540199 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 337.6798897886 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998381 0.056482 -0.001414 0.006522 Ang= 6.52 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) = 0.404229197432E-02 A.U. after 17 cycles NFock= 16 Conv=0.94D-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 0.002309394 0.001756754 -0.000553540 2 6 -0.004183806 0.001890855 0.000873544 3 6 -0.000588204 0.000045736 0.000298289 4 6 0.000254968 -0.000055630 -0.000166279 5 6 0.000136967 -0.000050649 -0.000102001 6 6 0.000089741 0.000008051 -0.000139513 7 1 -0.000056303 0.000020223 -0.000029258 8 1 0.000091067 -0.000025590 0.000096132 9 1 0.000050954 0.000030394 0.000011292 10 1 -0.000030279 -0.000032193 0.000085692 11 16 0.000589417 0.000472997 0.000565710 12 6 0.003543275 -0.002855217 -0.001183938 13 1 0.000384365 -0.000246539 -0.000288752 14 1 0.000090648 -0.000147711 -0.000107455 15 6 -0.002813657 0.000163595 0.000264971 16 1 0.000006724 -0.000563395 -0.000020808 17 1 0.000066968 -0.000148881 0.000052164 18 8 -0.000244635 -0.000289429 0.000560511 19 8 0.000302397 0.000026630 -0.000216762 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183806 RMS 0.001055374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630618 RMS 0.000558846 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 14 16 17 18 19 20 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 --- -0.03360 0.00238 0.00610 0.00728 0.01138 Eigenvalues --- 0.01250 0.01529 0.01896 0.02072 0.02364 Eigenvalues --- 0.02627 0.02722 0.02765 0.02968 0.03361 Eigenvalues --- 0.03507 0.03869 0.04196 0.04543 0.04937 Eigenvalues --- 0.05221 0.05633 0.06016 0.07096 0.10175 Eigenvalues --- 0.10909 0.11045 0.11295 0.11676 0.11909 Eigenvalues --- 0.15093 0.15473 0.16286 0.25593 0.25720 Eigenvalues --- 0.26298 0.26335 0.26948 0.27344 0.27726 Eigenvalues --- 0.28134 0.33341 0.39485 0.42292 0.49029 Eigenvalues --- 0.49382 0.51422 0.53198 0.53397 0.54202 Eigenvalues --- 0.72746 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.60308 -0.48609 0.27325 0.23124 -0.21479 D24 D53 A34 A19 D54 1 -0.17393 0.15225 0.15183 0.12774 0.09669 RFO step: Lambda0=1.750533088D-05 Lambda=-9.91838002D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577304 RMS(Int)= 0.00002480 Iteration 2 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75896 0.00068 0.00000 0.00003 0.00003 2.75899 R2 2.75446 -0.00020 0.00000 -0.00059 -0.00060 2.75386 R3 2.60009 -0.00218 0.00000 -0.00276 -0.00277 2.59732 R4 2.75556 0.00026 0.00000 -0.00154 -0.00154 2.75402 R5 2.58623 0.00463 0.00000 0.01218 0.01218 2.59842 R6 2.56022 -0.00042 0.00000 -0.00001 -0.00001 2.56021 R7 2.05965 -0.00002 0.00000 -0.00009 -0.00009 2.05956 R8 2.73738 -0.00003 0.00000 -0.00116 -0.00116 2.73622 R9 2.05894 -0.00003 0.00000 -0.00003 -0.00003 2.05891 R10 2.56011 -0.00012 0.00000 0.00027 0.00027 2.56038 R11 2.05893 -0.00003 0.00000 0.00000 0.00000 2.05893 R12 2.05970 -0.00003 0.00000 -0.00008 -0.00008 2.05962 R13 4.49287 0.00084 0.00000 -0.00938 -0.00938 4.48349 R14 4.47203 0.00078 0.00000 -0.00812 -0.00812 4.46391 R15 2.68947 0.00062 0.00000 0.00146 0.00146 2.69093 R16 2.69330 0.00036 0.00000 0.00103 0.00103 2.69433 R17 2.04877 0.00024 0.00000 -0.00064 -0.00064 2.04813 R18 2.05195 0.00008 0.00000 -0.00006 -0.00006 2.05189 R19 2.05037 0.00015 0.00000 0.00174 0.00174 2.05211 R20 2.04948 -0.00012 0.00000 -0.00079 -0.00079 2.04869 A1 2.06000 -0.00029 0.00000 -0.00133 -0.00133 2.05867 A2 2.08959 0.00081 0.00000 0.00285 0.00284 2.09243 A3 2.11938 -0.00053 0.00000 -0.00182 -0.00181 2.11757 A4 2.05778 0.00009 0.00000 0.00154 0.00153 2.05931 A5 2.09350 -0.00066 0.00000 -0.00197 -0.00197 2.09153 A6 2.11832 0.00056 0.00000 -0.00023 -0.00023 2.11810 A7 2.11964 -0.00012 0.00000 -0.00066 -0.00066 2.11897 A8 2.04382 0.00010 0.00000 0.00075 0.00075 2.04457 A9 2.11958 0.00002 0.00000 -0.00007 -0.00007 2.11951 A10 2.10477 0.00006 0.00000 -0.00007 -0.00007 2.10470 A11 2.12335 -0.00007 0.00000 -0.00059 -0.00059 2.12276 A12 2.05506 0.00001 0.00000 0.00066 0.00066 2.05571 A13 2.10450 0.00019 0.00000 0.00033 0.00033 2.10483 A14 2.05515 -0.00005 0.00000 0.00054 0.00054 2.05569 A15 2.12353 -0.00014 0.00000 -0.00088 -0.00088 2.12265 A16 2.11903 0.00007 0.00000 0.00024 0.00024 2.11926 A17 2.04374 0.00003 0.00000 0.00080 0.00080 2.04454 A18 2.12025 -0.00010 0.00000 -0.00102 -0.00101 2.11924 A19 1.27597 0.00035 0.00000 0.00476 0.00476 1.28073 A20 1.99495 0.00011 0.00000 -0.00526 -0.00530 1.98965 A21 1.86519 -0.00039 0.00000 0.00123 0.00123 1.86642 A22 1.96853 -0.00018 0.00000 0.00677 0.00679 1.97533 A23 1.87419 0.00006 0.00000 -0.00234 -0.00235 1.87184 A24 2.24573 0.00013 0.00000 -0.00191 -0.00193 2.24380 A25 1.59244 -0.00073 0.00000 -0.00134 -0.00135 1.59110 A26 2.11303 0.00066 0.00000 0.00354 0.00353 2.11656 A27 2.17090 -0.00036 0.00000 -0.00438 -0.00438 2.16652 A28 1.98012 0.00025 0.00000 0.00103 0.00103 1.98115 A29 1.43517 0.00032 0.00000 0.00713 0.00714 1.44231 A30 1.95300 -0.00027 0.00000 -0.00173 -0.00175 1.95125 A31 1.59508 0.00034 0.00000 0.00147 0.00147 1.59656 A32 2.17288 0.00005 0.00000 -0.00671 -0.00672 2.16617 A33 2.11127 -0.00024 0.00000 0.00278 0.00279 2.11405 A34 1.45013 -0.00037 0.00000 -0.00201 -0.00201 1.44812 A35 1.97832 -0.00010 0.00000 -0.00062 -0.00062 1.97770 A36 1.94777 0.00022 0.00000 0.00362 0.00362 1.95140 D1 0.00269 -0.00001 0.00000 -0.00652 -0.00652 -0.00383 D2 -2.96502 -0.00001 0.00000 -0.00234 -0.00234 -2.96736 D3 2.96651 -0.00013 0.00000 -0.00858 -0.00858 2.95792 D4 -0.00120 -0.00014 0.00000 -0.00440 -0.00440 -0.00561 D5 -0.02876 0.00003 0.00000 0.00478 0.00477 -0.02399 D6 3.13208 -0.00003 0.00000 0.00323 0.00323 3.13531 D7 -2.98939 0.00001 0.00000 0.00637 0.00637 -2.98302 D8 0.17145 -0.00004 0.00000 0.00483 0.00483 0.17628 D9 -0.79714 0.00018 0.00000 0.00626 0.00627 -0.79087 D10 0.64389 -0.00004 0.00000 0.00527 0.00527 0.64916 D11 -2.86509 0.00014 0.00000 0.00500 0.00500 -2.86009 D12 2.16048 0.00008 0.00000 0.00420 0.00421 2.16468 D13 -2.68168 -0.00014 0.00000 0.00321 0.00321 -2.67848 D14 0.09252 0.00004 0.00000 0.00294 0.00294 0.09546 D15 0.02577 -0.00002 0.00000 0.00325 0.00325 0.02902 D16 -3.13381 0.00003 0.00000 0.00437 0.00437 -3.12944 D17 2.99088 -0.00014 0.00000 -0.00117 -0.00118 2.98970 D18 -0.16871 -0.00010 0.00000 -0.00005 -0.00006 -0.16876 D19 0.79383 -0.00004 0.00000 -0.00054 -0.00055 0.79328 D20 2.86276 -0.00001 0.00000 0.00102 0.00102 2.86378 D21 -0.62735 0.00004 0.00000 -0.00864 -0.00863 -0.63598 D22 -2.16772 0.00001 0.00000 0.00361 0.00361 -2.16412 D23 -0.09879 0.00003 0.00000 0.00518 0.00517 -0.09362 D24 2.69429 0.00009 0.00000 -0.00448 -0.00448 2.68981 D25 -0.02896 0.00003 0.00000 0.00206 0.00206 -0.02690 D26 3.11590 0.00009 0.00000 0.00433 0.00433 3.12023 D27 3.13140 -0.00002 0.00000 0.00088 0.00088 3.13229 D28 -0.00692 0.00004 0.00000 0.00316 0.00316 -0.00377 D29 0.00228 -0.00001 0.00000 -0.00404 -0.00404 -0.00176 D30 -3.13516 0.00003 0.00000 -0.00294 -0.00295 -3.13811 D31 3.14073 -0.00006 0.00000 -0.00623 -0.00623 3.13450 D32 0.00329 -0.00003 0.00000 -0.00513 -0.00514 -0.00184 D33 0.02699 -0.00001 0.00000 0.00050 0.00050 0.02748 D34 -3.13470 0.00005 0.00000 0.00213 0.00213 -3.13257 D35 -3.11893 -0.00005 0.00000 -0.00063 -0.00063 -3.11956 D36 0.00257 0.00001 0.00000 0.00100 0.00100 0.00357 D37 -0.88180 0.00052 0.00000 0.00236 0.00236 -0.87944 D38 -3.06159 0.00008 0.00000 -0.00128 -0.00127 -3.06286 D39 1.29203 0.00024 0.00000 -0.00235 -0.00234 1.28969 D40 1.00107 0.00044 0.00000 0.01258 0.01257 1.01364 D41 -1.17873 0.00000 0.00000 0.00895 0.00894 -1.16979 D42 -3.10829 0.00016 0.00000 0.00788 0.00786 -3.10042 D43 -2.68898 0.00028 0.00000 0.00403 0.00402 -2.68495 D44 1.41441 -0.00016 0.00000 0.00039 0.00040 1.41481 D45 -0.51515 0.00000 0.00000 -0.00068 -0.00068 -0.51583 D46 0.87976 0.00048 0.00000 -0.00205 -0.00205 0.87770 D47 -1.29479 0.00045 0.00000 0.00480 0.00481 -1.28998 D48 3.05839 0.00036 0.00000 0.00171 0.00171 3.06010 D49 -1.03683 0.00021 0.00000 0.00329 0.00328 -1.03355 D50 3.07181 0.00018 0.00000 0.01014 0.01014 3.08195 D51 1.14180 0.00010 0.00000 0.00705 0.00705 1.14885 D52 2.67512 0.00013 0.00000 0.00103 0.00102 2.67615 D53 0.50058 0.00011 0.00000 0.00789 0.00788 0.50846 D54 -1.42943 0.00002 0.00000 0.00479 0.00479 -1.42464 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.033908 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-4.089070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678065 0.417836 -0.396821 2 6 0 -3.650331 -1.039466 -0.480981 3 6 0 -4.818627 -1.773984 -0.012496 4 6 0 -5.915225 -1.131414 0.456623 5 6 0 -5.944283 0.314014 0.536868 6 6 0 -4.874612 1.048068 0.146088 7 1 0 -4.778542 -2.861558 -0.070833 8 1 0 -6.798030 -1.676387 0.789388 9 1 0 -6.848156 0.783068 0.924286 10 1 0 -4.878775 2.136178 0.208488 11 16 0 -1.271843 -0.327883 0.739113 12 6 0 -2.476040 -1.684631 -0.790000 13 1 0 -2.354645 -2.747116 -0.613749 14 1 0 -1.738807 -1.305404 -1.491192 15 6 0 -2.529363 1.138737 -0.620175 16 1 0 -1.781312 0.877782 -1.362848 17 1 0 -2.451525 2.176890 -0.317687 18 8 0 -1.750417 -0.399712 2.078337 19 8 0 0.076648 -0.279366 0.278618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459993 0.000000 3 C 2.500532 1.457365 0.000000 4 C 2.851917 2.453019 1.354805 0.000000 5 C 2.453223 2.851340 2.434880 1.447946 0.000000 6 C 1.457281 2.499975 2.827059 2.435046 1.354895 7 H 3.474441 2.181995 1.089875 2.136272 3.436934 8 H 3.940437 3.453624 2.137891 1.089529 2.180447 9 H 3.453723 3.939859 3.396331 2.180438 1.089537 10 H 2.181927 3.474069 3.916863 3.436998 2.136216 11 S 2.763393 2.766257 3.903306 4.720854 4.720660 12 C 2.453532 1.375023 2.469860 3.699745 4.217093 13 H 3.437356 2.147673 2.716560 4.053877 4.855918 14 H 2.815657 2.178342 3.448391 4.611586 4.941819 15 C 1.374445 2.453672 3.754190 4.216294 3.698728 16 H 2.177712 2.819000 4.252128 4.943337 4.610540 17 H 2.145911 3.436385 4.615812 4.851974 4.049683 18 O 3.242008 3.251010 3.959055 4.528904 4.524825 19 O 3.878167 3.878803 5.126632 6.054769 6.055610 6 7 8 9 10 6 C 0.000000 7 H 3.916818 0.000000 8 H 3.396473 2.494582 0.000000 9 H 2.137919 4.307768 2.463662 0.000000 10 H 1.089905 5.006539 4.307741 2.494341 0.000000 11 S 3.901905 4.401415 5.688561 5.688916 4.400354 12 C 3.754604 2.684003 4.601535 5.305065 4.622629 13 H 4.618550 2.486590 4.781100 5.917719 5.558225 14 H 4.248857 3.698516 5.561871 6.025089 4.959113 15 C 2.468921 4.622006 5.304084 4.600416 2.683525 16 H 3.445923 4.963401 6.026886 5.559934 3.694176 17 H 2.713056 5.555349 5.913160 4.776568 2.483961 18 O 3.948449 4.455239 5.363738 5.358894 4.440011 19 O 5.127828 5.510236 7.033758 7.035522 5.513256 11 12 13 14 15 11 S 0.000000 12 C 2.372560 0.000000 13 H 2.975799 1.083824 0.000000 14 H 2.479488 1.085816 1.796579 0.000000 15 C 2.362201 2.828973 3.889784 2.712466 0.000000 16 H 2.476171 2.716020 3.745630 2.187368 1.085929 17 H 2.963505 3.890377 4.933850 3.743188 1.084122 18 O 1.423979 3.225663 3.622530 3.682655 3.202429 19 O 1.425777 3.103697 3.577331 2.735116 3.100022 16 17 18 19 16 H 0.000000 17 H 1.797005 0.000000 18 O 3.670790 3.587668 0.000000 19 O 2.735949 3.574973 2.567419 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 -0.654387 0.723010 -0.650157 2 6 0 -0.657042 -0.736932 -0.638277 3 6 0 -1.802967 -1.414008 -0.044697 4 6 0 -2.854088 -0.718768 0.452577 5 6 0 -2.853220 0.729101 0.437682 6 6 0 -1.800396 1.412919 -0.071922 7 1 0 -1.785304 -2.503673 -0.032675 8 1 0 -3.721263 -1.221753 0.879291 9 1 0 -3.720581 1.241762 0.852358 10 1 0 -1.781940 2.502618 -0.082334 11 16 0 1.810650 0.002229 0.369849 12 6 0 0.482434 -1.425915 -0.981184 13 1 0 0.597599 -2.476893 -0.742736 14 1 0 1.176521 -1.109350 -1.753859 15 6 0 0.488447 1.403005 -0.997484 16 1 0 1.179699 1.077962 -1.769339 17 1 0 0.604203 2.456872 -0.771020 18 8 0 1.423205 0.028675 1.739849 19 8 0 3.125294 -0.008384 -0.181911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057753 0.7011640 0.6544280 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 337.7064920483 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005280 0.000186 -0.000493 Ang= -0.61 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) = 0.400813502102E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 -0.000345584 -0.000315508 0.000196670 2 6 0.000823812 -0.000313511 -0.000307926 3 6 0.000180232 0.000000643 -0.000116854 4 6 -0.000097481 0.000064884 0.000059227 5 6 -0.000052652 -0.000038177 0.000031291 6 6 0.000011746 0.000017285 -0.000031682 7 1 -0.000005818 -0.000006541 -0.000042656 8 1 -0.000006741 0.000000321 0.000002635 9 1 -0.000001563 -0.000001212 0.000013695 10 1 0.000011798 0.000005272 0.000009994 11 16 0.000022800 0.000028273 0.000060852 12 6 -0.000676651 0.000804690 0.000441102 13 1 -0.000062051 0.000037740 0.000066314 14 1 -0.000056334 -0.000069111 -0.000072618 15 6 0.000164146 -0.000117531 -0.000227630 16 1 0.000034240 0.000040810 -0.000053219 17 1 0.000065770 -0.000011812 -0.000015287 18 8 -0.000003661 -0.000141331 -0.000014125 19 8 -0.000006009 0.000014815 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823812 RMS 0.000215744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988117 RMS 0.000119443 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 13 14 16 17 18 19 20 21 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 --- -0.04021 0.00102 0.00652 0.00782 0.01127 Eigenvalues --- 0.01246 0.01601 0.01872 0.02095 0.02296 Eigenvalues --- 0.02670 0.02754 0.02797 0.02904 0.02975 Eigenvalues --- 0.03448 0.03798 0.04377 0.04477 0.04689 Eigenvalues --- 0.05205 0.05653 0.05995 0.07110 0.10147 Eigenvalues --- 0.10910 0.11059 0.11294 0.11691 0.12220 Eigenvalues --- 0.15095 0.15475 0.16310 0.25592 0.25729 Eigenvalues --- 0.26311 0.26341 0.26984 0.27382 0.27727 Eigenvalues --- 0.28134 0.33508 0.39786 0.43645 0.49325 Eigenvalues --- 0.49401 0.51418 0.53391 0.53522 0.54840 Eigenvalues --- 0.72802 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.55819 -0.49493 0.28945 0.24924 -0.22021 D24 D53 A34 A29 A19 1 -0.16905 0.14817 0.13565 0.11515 0.10971 RFO step: Lambda0=2.739278872D-07 Lambda=-1.10811140D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00558348 RMS(Int)= 0.00002180 Iteration 2 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 -0.00029 0.00000 -0.00026 -0.00026 2.75873 R2 2.75386 0.00003 0.00000 0.00014 0.00014 2.75400 R3 2.59732 0.00023 0.00000 -0.00049 -0.00049 2.59684 R4 2.75402 -0.00009 0.00000 0.00008 0.00008 2.75410 R5 2.59842 -0.00099 0.00000 -0.00292 -0.00292 2.59550 R6 2.56021 0.00014 0.00000 0.00023 0.00023 2.56044 R7 2.05956 0.00001 0.00000 0.00005 0.00005 2.05961 R8 2.73622 -0.00002 0.00000 0.00021 0.00021 2.73643 R9 2.05891 0.00001 0.00000 0.00001 0.00001 2.05892 R10 2.56038 0.00005 0.00000 0.00002 0.00002 2.56040 R11 2.05893 0.00001 0.00000 -0.00002 -0.00002 2.05891 R12 2.05962 0.00001 0.00000 -0.00004 -0.00004 2.05959 R13 4.48349 -0.00016 0.00000 -0.00463 -0.00462 4.47886 R14 4.46391 0.00001 0.00000 0.01266 0.01266 4.47657 R15 2.69093 0.00000 0.00000 -0.00008 -0.00008 2.69085 R16 2.69433 -0.00001 0.00000 -0.00020 -0.00020 2.69413 R17 2.04813 -0.00003 0.00000 0.00033 0.00033 2.04846 R18 2.05189 -0.00002 0.00000 0.00018 0.00018 2.05208 R19 2.05211 0.00005 0.00000 0.00002 0.00002 2.05213 R20 2.04869 -0.00001 0.00000 -0.00025 -0.00025 2.04844 A1 2.05867 0.00009 0.00000 0.00059 0.00058 2.05925 A2 2.09243 -0.00020 0.00000 -0.00172 -0.00172 2.09071 A3 2.11757 0.00012 0.00000 0.00134 0.00135 2.11891 A4 2.05931 0.00000 0.00000 -0.00040 -0.00040 2.05891 A5 2.09153 0.00009 0.00000 -0.00032 -0.00032 2.09121 A6 2.11810 -0.00009 0.00000 0.00043 0.00043 2.11853 A7 2.11897 0.00002 0.00000 0.00010 0.00010 2.11907 A8 2.04457 -0.00002 0.00000 -0.00006 -0.00005 2.04452 A9 2.11951 0.00000 0.00000 -0.00004 -0.00004 2.11948 A10 2.10470 -0.00003 0.00000 0.00010 0.00010 2.10480 A11 2.12276 0.00002 0.00000 -0.00005 -0.00005 2.12271 A12 2.05571 0.00001 0.00000 -0.00005 -0.00005 2.05566 A13 2.10483 -0.00006 0.00000 -0.00011 -0.00011 2.10472 A14 2.05569 0.00002 0.00000 -0.00001 -0.00001 2.05568 A15 2.12265 0.00003 0.00000 0.00012 0.00012 2.12278 A16 2.11926 -0.00002 0.00000 -0.00023 -0.00023 2.11904 A17 2.04454 0.00000 0.00000 -0.00008 -0.00008 2.04447 A18 2.11924 0.00002 0.00000 0.00030 0.00030 2.11954 A19 1.28073 -0.00023 0.00000 -0.00315 -0.00315 1.27758 A20 1.98965 -0.00003 0.00000 -0.00750 -0.00748 1.98217 A21 1.86642 0.00007 0.00000 0.00139 0.00138 1.86780 A22 1.97533 0.00015 0.00000 0.00661 0.00658 1.98191 A23 1.87184 -0.00001 0.00000 0.00056 0.00056 1.87239 A24 2.24380 -0.00004 0.00000 0.00055 0.00050 2.24430 A25 1.59110 0.00024 0.00000 0.00231 0.00231 1.59340 A26 2.11656 -0.00013 0.00000 -0.00047 -0.00046 2.11610 A27 2.16652 0.00007 0.00000 0.00063 0.00061 2.16713 A28 1.98115 -0.00013 0.00000 -0.00370 -0.00371 1.97744 A29 1.44231 -0.00001 0.00000 0.00445 0.00446 1.44677 A30 1.95125 0.00003 0.00000 -0.00118 -0.00117 1.95008 A31 1.59656 0.00002 0.00000 -0.00067 -0.00067 1.59589 A32 2.16617 0.00001 0.00000 0.00078 0.00078 2.16694 A33 2.11405 0.00002 0.00000 0.00080 0.00080 2.11485 A34 1.44812 0.00006 0.00000 -0.00286 -0.00286 1.44526 A35 1.97770 -0.00008 0.00000 0.00015 0.00016 1.97785 A36 1.95140 -0.00004 0.00000 -0.00041 -0.00041 1.95099 D1 -0.00383 0.00003 0.00000 -0.00434 -0.00434 -0.00817 D2 -2.96736 0.00003 0.00000 -0.00263 -0.00262 -2.96998 D3 2.95792 0.00006 0.00000 -0.00288 -0.00288 2.95504 D4 -0.00561 0.00007 0.00000 -0.00117 -0.00117 -0.00677 D5 -0.02399 0.00000 0.00000 0.00423 0.00423 -0.01976 D6 3.13531 -0.00001 0.00000 0.00418 0.00418 3.13948 D7 -2.98302 0.00000 0.00000 0.00309 0.00308 -2.97993 D8 0.17628 -0.00002 0.00000 0.00303 0.00303 0.17931 D9 -0.79087 -0.00010 0.00000 0.00074 0.00075 -0.79012 D10 0.64916 -0.00001 0.00000 -0.00322 -0.00322 0.64594 D11 -2.86009 -0.00002 0.00000 0.00074 0.00074 -2.85935 D12 2.16468 -0.00006 0.00000 0.00215 0.00216 2.16684 D13 -2.67848 0.00002 0.00000 -0.00181 -0.00181 -2.68028 D14 0.09546 0.00001 0.00000 0.00215 0.00215 0.09762 D15 0.02902 -0.00003 0.00000 0.00125 0.00125 0.03027 D16 -3.12944 -0.00003 0.00000 0.00191 0.00191 -3.12753 D17 2.98970 -0.00002 0.00000 -0.00057 -0.00058 2.98912 D18 -0.16876 -0.00002 0.00000 0.00009 0.00009 -0.16868 D19 0.79328 0.00006 0.00000 0.00469 0.00469 0.79797 D20 2.86378 0.00002 0.00000 0.00162 0.00162 2.86540 D21 -0.63598 -0.00010 0.00000 -0.00223 -0.00223 -0.63821 D22 -2.16412 0.00005 0.00000 0.00655 0.00656 -2.15756 D23 -0.09362 0.00002 0.00000 0.00348 0.00348 -0.09013 D24 2.68981 -0.00010 0.00000 -0.00037 -0.00037 2.68944 D25 -0.02690 0.00001 0.00000 0.00217 0.00217 -0.02473 D26 3.12023 0.00001 0.00000 0.00306 0.00306 3.12329 D27 3.13229 0.00001 0.00000 0.00148 0.00148 3.13377 D28 -0.00377 0.00001 0.00000 0.00237 0.00237 -0.00140 D29 -0.00176 0.00001 0.00000 -0.00243 -0.00243 -0.00419 D30 -3.13811 0.00000 0.00000 -0.00323 -0.00323 -3.14134 D31 3.13450 0.00002 0.00000 -0.00328 -0.00328 3.13122 D32 -0.00184 0.00001 0.00000 -0.00409 -0.00409 -0.00594 D33 0.02748 -0.00002 0.00000 -0.00089 -0.00089 0.02659 D34 -3.13257 -0.00001 0.00000 -0.00084 -0.00084 -3.13341 D35 -3.11956 -0.00001 0.00000 -0.00005 -0.00005 -3.11961 D36 0.00357 0.00000 0.00000 0.00000 0.00000 0.00358 D37 -0.87944 -0.00010 0.00000 -0.00188 -0.00188 -0.88132 D38 -3.06286 -0.00004 0.00000 -0.00138 -0.00139 -3.06425 D39 1.28969 -0.00007 0.00000 -0.00186 -0.00185 1.28783 D40 1.01364 -0.00001 0.00000 0.00551 0.00551 1.01914 D41 -1.16979 0.00004 0.00000 0.00601 0.00600 -1.16378 D42 -3.10042 0.00002 0.00000 0.00554 0.00554 -3.09489 D43 -2.68495 -0.00001 0.00000 -0.00140 -0.00139 -2.68635 D44 1.41481 0.00005 0.00000 -0.00090 -0.00089 1.41391 D45 -0.51583 0.00002 0.00000 -0.00137 -0.00136 -0.51719 D46 0.87770 -0.00005 0.00000 0.00138 0.00138 0.87908 D47 -1.28998 -0.00006 0.00000 0.00035 0.00035 -1.28964 D48 3.06010 -0.00004 0.00000 0.00197 0.00197 3.06207 D49 -1.03355 0.00009 0.00000 0.01182 0.01183 -1.02172 D50 3.08195 0.00008 0.00000 0.01079 0.01080 3.09275 D51 1.14885 0.00010 0.00000 0.01241 0.01243 1.16127 D52 2.67615 -0.00003 0.00000 0.00195 0.00194 2.67809 D53 0.50846 -0.00004 0.00000 0.00092 0.00091 0.50937 D54 -1.42464 -0.00001 0.00000 0.00254 0.00253 -1.42211 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.039364 0.001800 NO RMS Displacement 0.005585 0.001200 NO Predicted change in Energy=-5.404457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679455 0.420058 -0.398381 2 6 0 -3.649744 -1.037113 -0.481753 3 6 0 -4.816070 -1.772626 -0.009796 4 6 0 -5.912940 -1.130984 0.460313 5 6 0 -5.945353 0.314745 0.535701 6 6 0 -4.877504 1.049859 0.141908 7 1 0 -4.774113 -2.860281 -0.065746 8 1 0 -6.793147 -1.676977 0.798272 9 1 0 -6.850434 0.783001 0.921235 10 1 0 -4.884061 2.138190 0.199749 11 16 0 -1.271444 -0.331587 0.741755 12 6 0 -2.475904 -1.679693 -0.790995 13 1 0 -2.353528 -2.742368 -0.615495 14 1 0 -1.740322 -1.301011 -1.494361 15 6 0 -2.530659 1.140236 -0.621990 16 1 0 -1.780611 0.877426 -1.362004 17 1 0 -2.451528 2.178343 -0.320154 18 8 0 -1.752975 -0.420543 2.078844 19 8 0 0.077841 -0.283023 0.283926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459857 0.000000 3 C 2.500151 1.457408 0.000000 4 C 2.851586 2.453234 1.354929 0.000000 5 C 2.453139 2.851763 2.435152 1.448056 0.000000 6 C 1.457354 2.500360 2.827227 2.435074 1.354905 7 H 3.474125 2.182019 1.089900 2.136383 3.437198 8 H 3.940128 3.453819 2.137979 1.089536 2.180517 9 H 3.453726 3.940255 3.396570 2.180524 1.089529 10 H 2.181928 3.474267 3.917016 3.437148 2.136388 11 S 2.768285 2.766053 3.899461 4.718234 4.722884 12 C 2.451863 1.373477 2.468863 3.698658 4.216038 13 H 3.436009 2.146150 2.715029 4.052572 4.855141 14 H 2.814869 2.177363 3.447692 4.610900 4.941063 15 C 1.374187 2.452114 3.752686 4.215406 3.698894 16 H 2.177926 2.816729 4.250324 4.942741 4.611179 17 H 2.146041 3.435258 4.614926 4.852025 4.051209 18 O 3.248781 3.245696 3.946276 4.519920 4.527468 19 O 3.882929 3.879408 5.124017 6.053066 6.058018 6 7 8 9 10 6 C 0.000000 7 H 3.917014 0.000000 8 H 3.396489 2.494640 0.000000 9 H 2.137994 4.307986 2.463716 0.000000 10 H 1.089886 5.006724 4.307939 2.494735 0.000000 11 S 3.907925 4.394888 5.683526 5.692070 4.409600 12 C 3.753457 2.683568 4.600474 5.304065 4.621365 13 H 4.617911 2.485028 4.779541 5.917088 5.557703 14 H 4.248044 3.698128 5.561344 6.024239 4.957944 15 C 2.469694 4.620241 5.303078 4.601045 2.685083 16 H 3.447061 4.961027 6.026382 5.561043 3.695944 17 H 2.715204 5.553995 5.913038 4.778954 2.487796 18 O 3.959353 4.436086 5.349936 5.364016 4.458902 19 O 5.133438 5.505087 7.029803 7.038719 5.521759 11 12 13 14 15 11 S 0.000000 12 C 2.370113 0.000000 13 H 2.970673 1.084000 0.000000 14 H 2.481904 1.085912 1.796089 0.000000 15 C 2.368899 2.825519 3.886647 2.710231 0.000000 16 H 2.479267 2.710782 3.740109 2.182826 1.085938 17 H 2.969849 3.886737 4.930540 3.740386 1.083990 18 O 1.423935 3.216218 3.607076 3.680106 3.214859 19 O 1.425670 3.102862 3.573358 2.739402 3.106545 16 17 18 19 16 H 0.000000 17 H 1.796655 0.000000 18 O 3.677624 3.605187 0.000000 19 O 2.740360 3.580635 2.567592 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 -0.658012 0.734058 -0.642101 2 6 0 -0.654974 -0.725776 -0.649637 3 6 0 -1.796614 -1.414668 -0.061313 4 6 0 -2.849358 -0.729840 0.447185 5 6 0 -2.855802 0.718202 0.447558 6 6 0 -1.807043 1.412535 -0.056202 7 1 0 -1.774185 -2.504338 -0.062021 8 1 0 -3.712053 -1.241613 0.872548 9 1 0 -3.725513 1.222062 0.868035 10 1 0 -1.794021 2.502343 -0.056043 11 16 0 1.811491 -0.000200 0.370727 12 6 0 0.485568 -1.404537 -1.003028 13 1 0 0.604448 -2.458646 -0.779921 14 1 0 1.176540 -1.076271 -1.773744 15 6 0 0.482951 1.420895 -0.980996 16 1 0 1.176647 1.106476 -1.755069 17 1 0 0.597462 2.471735 -0.740880 18 8 0 1.421552 -0.010712 1.740190 19 8 0 3.126763 0.000243 -0.179357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046243 0.7008812 0.6545543 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 337.6937109409 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007703 -0.000041 -0.000840 Ang= -0.89 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) = 0.400489269543E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.000104531 0.000202959 0.000035859 2 6 -0.000311712 0.000067223 0.000084221 3 6 -0.000177521 0.000013465 0.000042480 4 6 0.000121578 -0.000079907 0.000037240 5 6 0.000044079 0.000058657 -0.000048044 6 6 -0.000035854 -0.000018186 0.000094272 7 1 -0.000013439 0.000004893 -0.000027169 8 1 -0.000028886 0.000005295 -0.000072981 9 1 0.000013018 -0.000003857 0.000029772 10 1 0.000013095 -0.000004327 0.000025441 11 16 0.000094413 -0.000110787 0.000171152 12 6 0.000342593 -0.000438018 -0.000261711 13 1 0.000001370 -0.000007440 0.000064400 14 1 0.000029922 0.000039056 0.000051654 15 6 -0.000207244 0.000191645 -0.000248902 16 1 0.000037040 -0.000042297 0.000110614 17 1 0.000000361 0.000030015 -0.000028129 18 8 -0.000008003 0.000022078 -0.000022835 19 8 -0.000019339 0.000069534 -0.000037335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438018 RMS 0.000122070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468304 RMS 0.000066214 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 13 14 16 17 18 19 20 21 22 23 24 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 --- -0.03858 0.00505 0.00641 0.00719 0.01113 Eigenvalues --- 0.01239 0.01663 0.01809 0.01963 0.02187 Eigenvalues --- 0.02599 0.02685 0.02768 0.02785 0.02980 Eigenvalues --- 0.03524 0.03792 0.04247 0.04441 0.04660 Eigenvalues --- 0.05252 0.05653 0.05986 0.07110 0.10132 Eigenvalues --- 0.10910 0.11069 0.11293 0.11709 0.12300 Eigenvalues --- 0.15096 0.15477 0.16319 0.25592 0.25738 Eigenvalues --- 0.26315 0.26345 0.26997 0.27393 0.27730 Eigenvalues --- 0.28134 0.33602 0.39798 0.44255 0.49367 Eigenvalues --- 0.49572 0.51425 0.53413 0.53591 0.55337 Eigenvalues --- 0.72856 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.60726 -0.46539 0.28869 0.24537 -0.21856 D24 A34 A19 D53 D19 1 -0.18591 0.15193 0.12240 0.12228 -0.10457 RFO step: Lambda0=1.043556908D-06 Lambda=-7.07831995D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00589051 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00024 0.00000 0.00003 0.00003 2.75876 R2 2.75400 0.00001 0.00000 -0.00008 -0.00008 2.75392 R3 2.59684 -0.00004 0.00000 0.00001 0.00001 2.59685 R4 2.75410 0.00008 0.00000 -0.00011 -0.00011 2.75399 R5 2.59550 0.00047 0.00000 0.00087 0.00087 2.59636 R6 2.56044 -0.00011 0.00000 0.00001 0.00002 2.56046 R7 2.05961 0.00000 0.00000 -0.00004 -0.00004 2.05958 R8 2.73643 0.00004 0.00000 -0.00014 -0.00014 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 -0.00005 0.00000 0.00003 0.00003 2.56043 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 4.47886 0.00011 0.00000 -0.00037 -0.00037 4.47849 R14 4.47657 0.00014 0.00000 -0.00315 -0.00315 4.47342 R15 2.69085 -0.00002 0.00000 -0.00006 -0.00006 2.69079 R16 2.69413 0.00000 0.00000 0.00006 0.00006 2.69418 R17 2.04846 0.00002 0.00000 0.00003 0.00003 2.04849 R18 2.05208 0.00000 0.00000 -0.00004 -0.00004 2.05204 R19 2.05213 -0.00004 0.00000 0.00003 0.00003 2.05216 R20 2.04844 0.00002 0.00000 0.00011 0.00011 2.04855 A1 2.05925 -0.00005 0.00000 -0.00013 -0.00013 2.05912 A2 2.09071 0.00010 0.00000 0.00036 0.00036 2.09107 A3 2.11891 -0.00005 0.00000 -0.00034 -0.00032 2.11859 A4 2.05891 -0.00002 0.00000 0.00018 0.00017 2.05908 A5 2.09121 -0.00003 0.00000 0.00012 0.00012 2.09133 A6 2.11853 0.00006 0.00000 0.00000 0.00001 2.11854 A7 2.11907 -0.00001 0.00000 -0.00006 -0.00007 2.11901 A8 2.04452 0.00000 0.00000 0.00008 0.00008 2.04460 A9 2.11948 0.00000 0.00000 -0.00003 -0.00003 2.11945 A10 2.10480 0.00003 0.00000 -0.00001 -0.00001 2.10479 A11 2.12271 -0.00001 0.00000 -0.00005 -0.00005 2.12266 A12 2.05566 -0.00002 0.00000 0.00006 0.00006 2.05572 A13 2.10472 0.00004 0.00000 0.00006 0.00006 2.10478 A14 2.05568 -0.00002 0.00000 0.00005 0.00005 2.05573 A15 2.12278 -0.00002 0.00000 -0.00011 -0.00011 2.12267 A16 2.11904 0.00001 0.00000 -0.00001 -0.00002 2.11902 A17 2.04447 -0.00001 0.00000 0.00015 0.00015 2.04462 A18 2.11954 0.00000 0.00000 -0.00013 -0.00012 2.11942 A19 1.27758 0.00012 0.00000 0.00101 0.00101 1.27859 A20 1.98217 -0.00001 0.00000 0.00162 0.00162 1.98379 A21 1.86780 -0.00003 0.00000 -0.00127 -0.00127 1.86653 A22 1.98191 -0.00006 0.00000 0.00086 0.00086 1.98277 A23 1.87239 -0.00005 0.00000 -0.00188 -0.00188 1.87051 A24 2.24430 0.00005 0.00000 0.00002 0.00002 2.24432 A25 1.59340 -0.00012 0.00000 0.00062 0.00062 1.59402 A26 2.11610 0.00005 0.00000 -0.00069 -0.00069 2.11541 A27 2.16713 -0.00004 0.00000 0.00061 0.00061 2.16774 A28 1.97744 0.00004 0.00000 0.00079 0.00079 1.97823 A29 1.44677 -0.00002 0.00000 -0.00155 -0.00155 1.44522 A30 1.95008 0.00001 0.00000 0.00018 0.00018 1.95026 A31 1.59589 -0.00007 0.00000 -0.00090 -0.00090 1.59498 A32 2.16694 0.00003 0.00000 0.00022 0.00022 2.16717 A33 2.11485 0.00000 0.00000 -0.00007 -0.00007 2.11478 A34 1.44526 -0.00003 0.00000 0.00215 0.00216 1.44742 A35 1.97785 0.00004 0.00000 -0.00074 -0.00074 1.97712 A36 1.95099 0.00000 0.00000 -0.00026 -0.00026 1.95073 D1 -0.00817 0.00006 0.00000 0.00922 0.00922 0.00105 D2 -2.96998 0.00005 0.00000 0.00742 0.00742 -2.96257 D3 2.95504 0.00005 0.00000 0.00856 0.00856 2.96360 D4 -0.00677 0.00004 0.00000 0.00675 0.00675 -0.00002 D5 -0.01976 -0.00004 0.00000 -0.00664 -0.00664 -0.02639 D6 3.13948 -0.00003 0.00000 -0.00741 -0.00741 3.13208 D7 -2.97993 -0.00005 0.00000 -0.00604 -0.00604 -2.98597 D8 0.17931 -0.00004 0.00000 -0.00681 -0.00681 0.17250 D9 -0.79012 0.00000 0.00000 -0.00383 -0.00383 -0.79395 D10 0.64594 -0.00008 0.00000 -0.00185 -0.00185 0.64409 D11 -2.85935 0.00000 0.00000 -0.00227 -0.00227 -2.86162 D12 2.16684 -0.00001 0.00000 -0.00449 -0.00449 2.16235 D13 -2.68028 -0.00009 0.00000 -0.00251 -0.00251 -2.68279 D14 0.09762 -0.00001 0.00000 -0.00293 -0.00293 0.09468 D15 0.03027 -0.00003 0.00000 -0.00529 -0.00529 0.02498 D16 -3.12753 -0.00004 0.00000 -0.00626 -0.00626 -3.13379 D17 2.98912 -0.00003 0.00000 -0.00344 -0.00344 2.98568 D18 -0.16868 -0.00004 0.00000 -0.00441 -0.00441 -0.17309 D19 0.79797 -0.00004 0.00000 -0.00517 -0.00517 0.79280 D20 2.86540 -0.00006 0.00000 -0.00402 -0.00402 2.86138 D21 -0.63821 0.00005 0.00000 -0.00367 -0.00367 -0.64188 D22 -2.15756 -0.00004 0.00000 -0.00706 -0.00705 -2.16461 D23 -0.09013 -0.00006 0.00000 -0.00590 -0.00590 -0.09604 D24 2.68944 0.00005 0.00000 -0.00556 -0.00556 2.68389 D25 -0.02473 -0.00001 0.00000 -0.00166 -0.00166 -0.02639 D26 3.12329 -0.00003 0.00000 -0.00285 -0.00285 3.12044 D27 3.13377 0.00000 0.00000 -0.00065 -0.00065 3.13312 D28 -0.00140 -0.00002 0.00000 -0.00185 -0.00185 -0.00324 D29 -0.00419 0.00003 0.00000 0.00461 0.00461 0.00042 D30 -3.14134 0.00002 0.00000 0.00540 0.00540 -3.13594 D31 3.13122 0.00005 0.00000 0.00576 0.00576 3.13698 D32 -0.00594 0.00004 0.00000 0.00656 0.00656 0.00062 D33 0.02659 0.00000 0.00000 -0.00027 -0.00027 0.02632 D34 -3.13341 -0.00001 0.00000 0.00053 0.00053 -3.13288 D35 -3.11961 0.00001 0.00000 -0.00110 -0.00110 -3.12071 D36 0.00358 0.00000 0.00000 -0.00029 -0.00029 0.00328 D37 -0.88132 0.00003 0.00000 0.00163 0.00163 -0.87969 D38 -3.06425 0.00002 0.00000 0.00182 0.00182 -3.06243 D39 1.28783 0.00001 0.00000 0.00225 0.00225 1.29008 D40 1.01914 0.00002 0.00000 0.00267 0.00267 1.02181 D41 -1.16378 0.00001 0.00000 0.00286 0.00286 -1.16092 D42 -3.09489 0.00000 0.00000 0.00329 0.00329 -3.09160 D43 -2.68635 0.00005 0.00000 0.00310 0.00310 -2.68325 D44 1.41391 0.00004 0.00000 0.00329 0.00329 1.41720 D45 -0.51719 0.00003 0.00000 0.00372 0.00372 -0.51347 D46 0.87908 0.00005 0.00000 0.00062 0.00062 0.87970 D47 -1.28964 0.00001 0.00000 0.00040 0.00039 -1.28924 D48 3.06207 0.00002 0.00000 -0.00019 -0.00020 3.06187 D49 -1.02172 0.00000 0.00000 -0.00138 -0.00139 -1.02310 D50 3.09275 -0.00003 0.00000 -0.00161 -0.00161 3.09114 D51 1.16127 -0.00002 0.00000 -0.00220 -0.00220 1.15907 D52 2.67809 0.00005 0.00000 -0.00005 -0.00005 2.67803 D53 0.50937 0.00002 0.00000 -0.00028 -0.00028 0.50909 D54 -1.42211 0.00003 0.00000 -0.00087 -0.00087 -1.42298 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.022273 0.001800 NO RMS Displacement 0.005891 0.001200 NO Predicted change in Energy=-3.018018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679075 0.418805 -0.397650 2 6 0 -3.649757 -1.038414 -0.480615 3 6 0 -4.818727 -1.773372 -0.014552 4 6 0 -5.915353 -1.131272 0.455527 5 6 0 -5.944035 0.314038 0.538676 6 6 0 -4.874917 1.048650 0.147342 7 1 0 -4.779371 -2.860823 -0.075722 8 1 0 -6.798526 -1.676665 0.786640 9 1 0 -6.847098 0.782501 0.928670 10 1 0 -4.878666 2.136638 0.211536 11 16 0 -1.271405 -0.326830 0.741072 12 6 0 -2.474882 -1.681952 -0.785948 13 1 0 -2.353104 -2.743984 -0.606099 14 1 0 -1.737927 -1.305999 -1.489311 15 6 0 -2.531245 1.139239 -0.625392 16 1 0 -1.782727 0.875706 -1.366722 17 1 0 -2.452179 2.178102 -0.325939 18 8 0 -1.749720 -0.410904 2.079598 19 8 0 0.076761 -0.277813 0.279917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459873 0.000000 3 C 2.500242 1.457351 0.000000 4 C 2.851594 2.453143 1.354937 0.000000 5 C 2.453106 2.851630 2.435089 1.447983 0.000000 6 C 1.457312 2.500236 2.827221 2.435066 1.354921 7 H 3.474226 2.182004 1.089881 2.136359 3.437102 8 H 3.940116 3.453701 2.137958 1.089534 2.180490 9 H 3.453661 3.940153 3.396534 2.180491 1.089530 10 H 2.181989 3.474226 3.917000 3.437075 2.136330 11 S 2.765779 2.766845 3.904734 4.721749 4.720715 12 C 2.452353 1.373936 2.469214 3.698831 4.215878 13 H 3.435823 2.146165 2.715017 4.051853 4.853534 14 H 2.816865 2.178110 3.447417 4.611270 4.942529 15 C 1.374193 2.452387 3.753532 4.216135 3.699074 16 H 2.178071 2.816885 4.250091 4.942383 4.611128 17 H 2.146053 3.435708 4.616455 4.853475 4.051587 18 O 3.247704 3.249400 3.957347 4.528691 4.526837 19 O 3.879519 3.878641 5.127301 6.055135 6.055346 6 7 8 9 10 6 C 0.000000 7 H 3.916997 0.000000 8 H 3.396516 2.494572 0.000000 9 H 2.137945 4.307913 2.463743 0.000000 10 H 1.089887 5.006695 4.307887 2.494533 0.000000 11 S 3.902532 4.403873 5.689745 5.688072 4.400161 12 C 3.753317 2.684181 4.600757 5.303746 4.621124 13 H 4.616415 2.486307 4.779192 5.915032 5.555849 14 H 4.250142 3.696768 5.561206 6.025952 4.960733 15 C 2.469437 4.621331 5.304040 4.600974 2.684332 16 H 3.447308 4.960666 6.025762 5.561058 3.696713 17 H 2.714648 5.556005 5.915048 4.778814 2.485647 18 O 3.953576 4.452673 5.363240 5.360235 4.446339 19 O 5.127981 5.511845 7.034424 7.034555 5.512758 11 12 13 14 15 11 S 0.000000 12 C 2.369916 0.000000 13 H 2.971123 1.084014 0.000000 14 H 2.480126 1.085893 1.796192 0.000000 15 C 2.367230 2.826318 3.887354 2.711992 0.000000 16 H 2.479988 2.712562 3.742463 2.185606 1.085955 17 H 2.967730 3.887434 4.931048 3.741998 1.084048 18 O 1.423905 3.217573 3.608366 3.679462 3.214139 19 O 1.425699 3.101380 3.573691 2.735036 3.103113 16 17 18 19 16 H 0.000000 17 H 1.796561 0.000000 18 O 3.678800 3.603193 0.000000 19 O 2.738561 3.576885 2.567605 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 -0.656118 0.727980 -0.646514 2 6 0 -0.656448 -0.731888 -0.642883 3 6 0 -1.802664 -1.413829 -0.055503 4 6 0 -2.853858 -0.722667 0.447629 5 6 0 -2.853075 0.725313 0.444859 6 6 0 -1.801354 1.413385 -0.061354 7 1 0 -1.785424 -2.503571 -0.053230 8 1 0 -3.721115 -1.229270 0.869888 9 1 0 -3.719517 1.234469 0.865710 10 1 0 -1.782858 2.503114 -0.063046 11 16 0 1.811309 0.002032 0.370510 12 6 0 0.484056 -1.416319 -0.987128 13 1 0 0.600430 -2.468089 -0.751918 14 1 0 1.177196 -1.097900 -1.760000 15 6 0 0.485087 1.409990 -0.994250 16 1 0 1.176675 1.087694 -1.766993 17 1 0 0.601493 2.462943 -0.764253 18 8 0 1.424438 0.007283 1.740841 19 8 0 3.125363 -0.003994 -0.182522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051366 0.7008516 0.6544136 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 337.6927167786 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004097 -0.000071 0.000644 Ang= 0.48 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) = 0.400231357031E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.000028467 -0.000007199 0.000001345 2 6 -0.000141394 0.000055121 -0.000041035 3 6 -0.000067714 0.000030275 0.000069809 4 6 0.000049933 -0.000052041 -0.000017605 5 6 0.000027917 0.000035724 0.000009657 6 6 -0.000019439 -0.000020407 0.000044140 7 1 0.000004604 -0.000000960 -0.000007681 8 1 -0.000003536 0.000004439 0.000000907 9 1 -0.000007665 -0.000004546 -0.000008899 10 1 -0.000000651 0.000002778 -0.000020984 11 16 0.000054798 -0.000123867 0.000006624 12 6 0.000166072 -0.000169297 -0.000053692 13 1 -0.000019096 -0.000012704 -0.000003991 14 1 -0.000012330 0.000050906 0.000048163 15 6 -0.000012581 0.000177252 -0.000078679 16 1 -0.000002610 -0.000052675 0.000063138 17 1 0.000020360 0.000010451 -0.000004324 18 8 -0.000026006 0.000017952 -0.000010873 19 8 0.000017804 0.000058797 0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177252 RMS 0.000056223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176006 RMS 0.000026695 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 13 14 16 17 18 19 20 21 23 24 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 --- -0.03616 0.00548 0.00652 0.00690 0.01051 Eigenvalues --- 0.01229 0.01547 0.01726 0.01791 0.02111 Eigenvalues --- 0.02459 0.02683 0.02765 0.02781 0.02986 Eigenvalues --- 0.03553 0.03753 0.04089 0.04423 0.04696 Eigenvalues --- 0.05277 0.05656 0.05986 0.07110 0.10124 Eigenvalues --- 0.10910 0.11077 0.11293 0.11723 0.12349 Eigenvalues --- 0.15097 0.15479 0.16324 0.25592 0.25743 Eigenvalues --- 0.26317 0.26345 0.27014 0.27406 0.27731 Eigenvalues --- 0.28134 0.33614 0.39851 0.44555 0.49367 Eigenvalues --- 0.49673 0.51425 0.53435 0.53622 0.55610 Eigenvalues --- 0.72889 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.61888 -0.46225 0.29529 0.24258 -0.20373 D24 A34 D53 A19 D19 1 -0.16761 0.15793 0.13579 0.12237 -0.09692 RFO step: Lambda0=1.194128157D-07 Lambda=-1.22182717D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127239 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00005 0.00000 0.00015 0.00015 2.75891 R2 2.75392 0.00001 0.00000 -0.00004 -0.00004 2.75388 R3 2.59685 0.00007 0.00000 0.00042 0.00042 2.59727 R4 2.75399 0.00003 0.00000 -0.00008 -0.00008 2.75392 R5 2.59636 0.00018 0.00000 0.00069 0.00069 2.59705 R6 2.56046 -0.00006 0.00000 -0.00008 -0.00008 2.56038 R7 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R8 2.73629 0.00002 0.00000 -0.00005 -0.00005 2.73624 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R10 2.56043 -0.00002 0.00000 -0.00004 -0.00004 2.56039 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R13 4.47849 0.00001 0.00000 -0.00392 -0.00392 4.47457 R14 4.47342 0.00006 0.00000 0.00092 0.00092 4.47434 R15 2.69079 0.00000 0.00000 0.00006 0.00006 2.69085 R16 2.69418 0.00002 0.00000 0.00009 0.00009 2.69427 R17 2.04849 0.00001 0.00000 -0.00007 -0.00007 2.04842 R18 2.05204 -0.00002 0.00000 0.00007 0.00007 2.05211 R19 2.05216 -0.00003 0.00000 -0.00008 -0.00008 2.05208 R20 2.04855 0.00001 0.00000 -0.00016 -0.00016 2.04839 A1 2.05912 -0.00001 0.00000 -0.00001 -0.00001 2.05911 A2 2.09107 0.00003 0.00000 -0.00001 -0.00001 2.09105 A3 2.11859 -0.00001 0.00000 -0.00004 -0.00004 2.11855 A4 2.05908 -0.00001 0.00000 -0.00008 -0.00008 2.05900 A5 2.09133 -0.00001 0.00000 0.00000 0.00000 2.09133 A6 2.11854 0.00001 0.00000 -0.00023 -0.00023 2.11831 A7 2.11901 0.00001 0.00000 0.00008 0.00008 2.11909 A8 2.04460 -0.00001 0.00000 -0.00009 -0.00009 2.04450 A9 2.11945 0.00000 0.00000 0.00001 0.00001 2.11946 A10 2.10479 0.00001 0.00000 0.00000 0.00000 2.10479 A11 2.12266 0.00000 0.00000 0.00005 0.00005 2.12271 A12 2.05572 -0.00001 0.00000 -0.00005 -0.00005 2.05567 A13 2.10478 0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05573 -0.00001 0.00000 -0.00004 -0.00004 2.05568 A15 2.12267 0.00000 0.00000 0.00006 0.00006 2.12272 A16 2.11902 0.00001 0.00000 0.00004 0.00004 2.11906 A17 2.04462 -0.00001 0.00000 -0.00013 -0.00013 2.04450 A18 2.11942 0.00001 0.00000 0.00008 0.00008 2.11950 A19 1.27859 0.00005 0.00000 0.00069 0.00069 1.27927 A20 1.98379 -0.00002 0.00000 -0.00080 -0.00080 1.98299 A21 1.86653 0.00002 0.00000 0.00167 0.00167 1.86820 A22 1.98277 -0.00003 0.00000 0.00022 0.00022 1.98300 A23 1.87051 -0.00002 0.00000 -0.00103 -0.00103 1.86949 A24 2.24432 0.00002 0.00000 -0.00028 -0.00028 2.24404 A25 1.59402 -0.00002 0.00000 0.00032 0.00032 1.59434 A26 2.11541 0.00001 0.00000 0.00006 0.00006 2.11546 A27 2.16774 -0.00003 0.00000 -0.00153 -0.00153 2.16621 A28 1.97823 0.00002 0.00000 -0.00051 -0.00051 1.97772 A29 1.44522 -0.00002 0.00000 0.00080 0.00080 1.44602 A30 1.95026 0.00002 0.00000 0.00115 0.00115 1.95140 A31 1.59498 -0.00002 0.00000 -0.00066 -0.00066 1.59433 A32 2.16717 -0.00001 0.00000 -0.00082 -0.00083 2.16634 A33 2.11478 0.00001 0.00000 0.00078 0.00078 2.11556 A34 1.44742 -0.00004 0.00000 -0.00127 -0.00127 1.44614 A35 1.97712 0.00002 0.00000 0.00102 0.00102 1.97813 A36 1.95073 0.00001 0.00000 0.00028 0.00028 1.95101 D1 0.00105 -0.00001 0.00000 -0.00120 -0.00120 -0.00015 D2 -2.96257 0.00001 0.00000 0.00072 0.00072 -2.96184 D3 2.96360 -0.00001 0.00000 -0.00157 -0.00157 2.96203 D4 -0.00002 0.00000 0.00000 0.00036 0.00036 0.00034 D5 -0.02639 0.00000 0.00000 0.00132 0.00132 -0.02507 D6 3.13208 0.00001 0.00000 0.00183 0.00183 3.13391 D7 -2.98597 0.00001 0.00000 0.00169 0.00169 -2.98428 D8 0.17250 0.00001 0.00000 0.00219 0.00219 0.17470 D9 -0.79395 0.00003 0.00000 0.00064 0.00064 -0.79331 D10 0.64409 -0.00004 0.00000 -0.00130 -0.00130 0.64279 D11 -2.86162 0.00002 0.00000 -0.00042 -0.00042 -2.86204 D12 2.16235 0.00002 0.00000 0.00027 0.00027 2.16261 D13 -2.68279 -0.00005 0.00000 -0.00167 -0.00167 -2.68446 D14 0.09468 0.00001 0.00000 -0.00079 -0.00079 0.09389 D15 0.02498 0.00000 0.00000 0.00036 0.00036 0.02534 D16 -3.13379 0.00000 0.00000 0.00036 0.00036 -3.13343 D17 2.98568 -0.00001 0.00000 -0.00157 -0.00157 2.98411 D18 -0.17309 -0.00001 0.00000 -0.00158 -0.00158 -0.17466 D19 0.79280 -0.00001 0.00000 0.00004 0.00004 0.79284 D20 2.86138 0.00000 0.00000 -0.00035 -0.00035 2.86103 D21 -0.64188 0.00003 0.00000 -0.00126 -0.00126 -0.64314 D22 -2.16461 0.00000 0.00000 0.00202 0.00201 -2.16260 D23 -0.09604 0.00002 0.00000 0.00163 0.00163 -0.09441 D24 2.68389 0.00004 0.00000 0.00072 0.00072 2.68460 D25 -0.02639 0.00000 0.00000 0.00044 0.00044 -0.02594 D26 3.12044 0.00000 0.00000 0.00044 0.00044 3.12088 D27 3.13312 0.00000 0.00000 0.00045 0.00045 3.13356 D28 -0.00324 0.00000 0.00000 0.00044 0.00044 -0.00280 D29 0.00042 0.00000 0.00000 -0.00037 -0.00037 0.00006 D30 -3.13594 -0.00001 0.00000 -0.00061 -0.00061 -3.13655 D31 3.13698 0.00000 0.00000 -0.00037 -0.00037 3.13661 D32 0.00062 -0.00001 0.00000 -0.00061 -0.00061 0.00001 D33 0.02632 0.00000 0.00000 -0.00054 -0.00054 0.02578 D34 -3.13288 -0.00001 0.00000 -0.00107 -0.00107 -3.13395 D35 -3.12071 0.00001 0.00000 -0.00029 -0.00029 -3.12100 D36 0.00328 0.00000 0.00000 -0.00082 -0.00082 0.00246 D37 -0.87969 0.00002 0.00000 0.00012 0.00012 -0.87957 D38 -3.06243 0.00001 0.00000 0.00005 0.00005 -3.06237 D39 1.29008 -0.00001 0.00000 -0.00152 -0.00152 1.28857 D40 1.02181 0.00000 0.00000 0.00075 0.00075 1.02256 D41 -1.16092 -0.00001 0.00000 0.00068 0.00068 -1.16024 D42 -3.09160 -0.00003 0.00000 -0.00089 -0.00089 -3.09249 D43 -2.68325 0.00003 0.00000 0.00145 0.00145 -2.68180 D44 1.41720 0.00002 0.00000 0.00138 0.00138 1.41859 D45 -0.51347 0.00000 0.00000 -0.00019 -0.00019 -0.51366 D46 0.87970 0.00000 0.00000 0.00003 0.00003 0.87973 D47 -1.28924 0.00000 0.00000 0.00070 0.00070 -1.28854 D48 3.06187 0.00000 0.00000 0.00090 0.00090 3.06277 D49 -1.02310 -0.00001 0.00000 0.00070 0.00070 -1.02240 D50 3.09114 0.00000 0.00000 0.00138 0.00138 3.09252 D51 1.15907 0.00000 0.00000 0.00157 0.00157 1.16064 D52 2.67803 0.00003 0.00000 0.00224 0.00224 2.68027 D53 0.50909 0.00004 0.00000 0.00291 0.00291 0.51201 D54 -1.42298 0.00004 0.00000 0.00311 0.00311 -1.41987 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006474 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-5.513374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679222 0.419206 -0.398355 2 6 0 -3.649850 -1.038076 -0.481573 3 6 0 -4.818279 -1.773094 -0.014378 4 6 0 -5.914597 -1.131181 0.456551 5 6 0 -5.943723 0.314134 0.539012 6 6 0 -4.875152 1.048902 0.146559 7 1 0 -4.778733 -2.860555 -0.075437 8 1 0 -6.797239 -1.676690 0.788902 9 1 0 -6.846784 0.782443 0.929213 10 1 0 -4.879519 2.136978 0.209263 11 16 0 -1.272675 -0.328531 0.740791 12 6 0 -2.474406 -1.681742 -0.786082 13 1 0 -2.352634 -2.743708 -0.606058 14 1 0 -1.738280 -1.304871 -1.489882 15 6 0 -2.531085 1.139792 -0.625417 16 1 0 -1.782143 0.875040 -1.365822 17 1 0 -2.451522 2.178657 -0.326413 18 8 0 -1.752115 -0.414329 2.078841 19 8 0 0.076007 -0.276723 0.281312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459952 0.000000 3 C 2.500214 1.457309 0.000000 4 C 2.851573 2.453125 1.354895 0.000000 5 C 2.453092 2.851652 2.435033 1.447958 0.000000 6 C 1.457291 2.500278 2.827154 2.435016 1.354898 7 H 3.474196 2.181915 1.089892 2.136337 3.437063 8 H 3.940100 3.453692 2.137951 1.089538 2.180438 9 H 3.453668 3.940176 3.396463 2.180444 1.089536 10 H 2.181892 3.474235 3.916942 3.437063 2.136359 11 S 2.765544 2.765608 3.902352 4.719373 4.719367 12 C 2.452732 1.374300 2.469335 3.698941 4.216106 13 H 3.436132 2.146497 2.715066 4.051785 4.853607 14 H 2.816226 2.177606 3.447135 4.610899 4.941997 15 C 1.374416 2.452638 3.753602 4.216175 3.699149 16 H 2.177771 2.816068 4.249369 4.941978 4.611048 17 H 2.146646 3.436194 4.616843 4.853962 4.052268 18 O 3.247310 3.247488 3.953375 4.524595 4.524523 19 O 3.879177 3.878617 5.126461 6.053772 6.054146 6 7 8 9 10 6 C 0.000000 7 H 3.916942 0.000000 8 H 3.396450 2.494592 0.000000 9 H 2.137961 4.307852 2.463630 0.000000 10 H 1.089890 5.006651 4.307864 2.494639 0.000000 11 S 3.902342 4.401115 5.686884 5.686867 4.401202 12 C 3.753640 2.684127 4.600813 5.303972 4.621461 13 H 4.616646 2.486195 4.779012 5.915080 5.556167 14 H 4.249488 3.696642 5.560950 6.025421 4.959919 15 C 2.469587 4.621382 5.304049 4.601068 2.684439 16 H 3.447352 4.959770 6.025392 5.561146 3.696907 17 H 2.715517 5.556308 5.915478 4.779574 2.486735 18 O 3.953242 4.448073 5.358244 5.358130 4.448050 19 O 5.127321 5.511076 7.032714 7.033253 5.512567 11 12 13 14 15 11 S 0.000000 12 C 2.367842 0.000000 13 H 2.968736 1.083979 0.000000 14 H 2.479098 1.085932 1.796894 0.000000 15 C 2.367718 2.826672 3.887646 2.711497 0.000000 16 H 2.479104 2.711542 3.741396 2.183878 1.085914 17 H 2.968938 3.887737 4.931294 3.741302 1.083962 18 O 1.423939 3.214937 3.604901 3.678184 3.214825 19 O 1.425745 3.101292 3.573757 2.736029 3.102516 16 17 18 19 16 H 0.000000 17 H 1.796624 0.000000 18 O 3.678190 3.605273 0.000000 19 O 2.737212 3.575840 2.567504 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 -0.656113 0.729959 -0.645594 2 6 0 -0.655897 -0.729993 -0.645606 3 6 0 -1.801319 -1.413704 -0.058836 4 6 0 -2.852445 -0.724225 0.446625 5 6 0 -2.852660 0.723733 0.446563 6 6 0 -1.801747 1.413450 -0.059027 7 1 0 -1.783501 -2.503450 -0.058995 8 1 0 -3.718956 -1.232166 0.868818 9 1 0 -3.719309 1.231464 0.868718 10 1 0 -1.784349 2.503201 -0.059633 11 16 0 1.810336 0.000462 0.370621 12 6 0 0.485505 -1.413315 -0.990529 13 1 0 0.602228 -2.465513 -0.757580 14 1 0 1.177771 -1.091952 -1.763019 15 6 0 0.485244 1.413357 -0.990977 16 1 0 1.177493 1.091927 -1.763430 17 1 0 0.601722 2.465781 -0.759004 18 8 0 1.422138 0.000667 1.740622 19 8 0 3.125125 -0.000950 -0.180812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049114 0.7012294 0.6547556 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 337.7157350686 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001336 0.000121 -0.000112 Ang= -0.15 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) = 0.400193231508E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000080437 -0.000018755 -0.000014893 2 6 -0.000044896 0.000059786 0.000094598 3 6 0.000010427 -0.000002984 -0.000031655 4 6 -0.000019184 0.000000494 0.000023896 5 6 -0.000017871 -0.000003080 0.000013148 6 6 0.000028633 0.000009387 -0.000045485 7 1 0.000001230 -0.000002542 0.000001076 8 1 -0.000003608 -0.000000094 -0.000004571 9 1 -0.000003956 0.000000820 -0.000006805 10 1 0.000005823 0.000001247 0.000014172 11 16 0.000036039 -0.000031878 -0.000013239 12 6 0.000018762 0.000113407 -0.000008311 13 1 -0.000003439 0.000004886 -0.000015201 14 1 0.000018766 -0.000052866 -0.000008759 15 6 -0.000088539 -0.000124852 -0.000015075 16 1 0.000012132 0.000025785 -0.000007706 17 1 -0.000012895 -0.000006830 0.000023694 18 8 -0.000015780 0.000008239 -0.000008516 19 8 -0.000002081 0.000019831 0.000009632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124852 RMS 0.000035764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105485 RMS 0.000019578 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 13 14 16 17 18 19 20 21 23 24 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 --- -0.03565 0.00419 0.00641 0.00681 0.01100 Eigenvalues --- 0.01207 0.01450 0.01723 0.01826 0.02062 Eigenvalues --- 0.02412 0.02706 0.02770 0.02810 0.02982 Eigenvalues --- 0.03657 0.03783 0.04012 0.04497 0.04672 Eigenvalues --- 0.05292 0.05655 0.05993 0.07132 0.10115 Eigenvalues --- 0.10910 0.11078 0.11292 0.11730 0.12375 Eigenvalues --- 0.15096 0.15482 0.16319 0.25596 0.25747 Eigenvalues --- 0.26319 0.26348 0.27026 0.27421 0.27733 Eigenvalues --- 0.28134 0.33738 0.39901 0.44829 0.49367 Eigenvalues --- 0.49708 0.51424 0.53459 0.53647 0.55834 Eigenvalues --- 0.72948 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D13 D21 1 -0.60320 -0.48327 0.28568 0.23025 -0.21486 D24 A34 D53 A19 D40 1 -0.17489 0.14487 0.14061 0.12068 0.09381 RFO step: Lambda0=5.391134154D-09 Lambda=-4.06480765D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049853 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75891 -0.00010 0.00000 -0.00017 -0.00017 2.75874 R2 2.75388 -0.00001 0.00000 0.00003 0.00003 2.75391 R3 2.59727 -0.00011 0.00000 -0.00040 -0.00040 2.59687 R4 2.75392 0.00000 0.00000 -0.00005 -0.00005 2.75387 R5 2.59705 0.00003 0.00000 0.00012 0.00012 2.59717 R6 2.56038 0.00002 0.00000 0.00006 0.00006 2.56044 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73624 0.00000 0.00000 0.00007 0.00007 2.73631 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56039 0.00002 0.00000 0.00006 0.00006 2.56045 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 4.47457 -0.00002 0.00000 -0.00065 -0.00065 4.47392 R14 4.47434 -0.00001 0.00000 0.00111 0.00111 4.47545 R15 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 R16 2.69427 0.00000 0.00000 -0.00005 -0.00005 2.69422 R17 2.04842 -0.00001 0.00000 0.00009 0.00009 2.04852 R18 2.05211 0.00000 0.00000 -0.00007 -0.00007 2.05204 R19 2.05208 0.00001 0.00000 -0.00003 -0.00003 2.05204 R20 2.04839 0.00000 0.00000 0.00005 0.00005 2.04844 A1 2.05911 0.00001 0.00000 -0.00007 -0.00007 2.05904 A2 2.09105 0.00002 0.00000 -0.00001 -0.00001 2.09105 A3 2.11855 -0.00002 0.00000 0.00006 0.00006 2.11861 A4 2.05900 0.00002 0.00000 0.00018 0.00018 2.05918 A5 2.09133 -0.00004 0.00000 -0.00051 -0.00051 2.09082 A6 2.11831 0.00002 0.00000 0.00041 0.00041 2.11872 A7 2.11909 0.00000 0.00000 -0.00008 -0.00008 2.11900 A8 2.04450 0.00000 0.00000 0.00004 0.00004 2.04454 A9 2.11946 0.00000 0.00000 0.00004 0.00004 2.11951 A10 2.10479 -0.00002 0.00000 -0.00003 -0.00003 2.10477 A11 2.12271 0.00001 0.00000 0.00001 0.00001 2.12272 A12 2.05567 0.00001 0.00000 0.00002 0.00002 2.05569 A13 2.10477 -0.00001 0.00000 0.00002 0.00002 2.10478 A14 2.05568 0.00001 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00001 0.00000 -0.00001 -0.00001 2.12271 A16 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11905 A17 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 1.27927 -0.00005 0.00000 -0.00049 -0.00049 1.27879 A20 1.98299 0.00000 0.00000 -0.00052 -0.00052 1.98248 A21 1.86820 0.00003 0.00000 0.00111 0.00111 1.86932 A22 1.98300 -0.00001 0.00000 -0.00038 -0.00038 1.98261 A23 1.86949 0.00001 0.00000 0.00002 0.00002 1.86951 A24 2.24404 0.00000 0.00000 0.00004 0.00004 2.24408 A25 1.59434 0.00002 0.00000 0.00019 0.00019 1.59453 A26 2.11546 -0.00001 0.00000 -0.00038 -0.00038 2.11509 A27 2.16621 0.00003 0.00000 0.00088 0.00088 2.16708 A28 1.97772 -0.00001 0.00000 -0.00041 -0.00041 1.97731 A29 1.44602 0.00001 0.00000 0.00103 0.00103 1.44705 A30 1.95140 -0.00002 0.00000 -0.00069 -0.00069 1.95071 A31 1.59433 0.00003 0.00000 -0.00012 -0.00012 1.59421 A32 2.16634 0.00003 0.00000 0.00045 0.00045 2.16679 A33 2.11556 -0.00003 0.00000 -0.00021 -0.00021 2.11535 A34 1.44614 0.00000 0.00000 -0.00015 -0.00015 1.44599 A35 1.97813 -0.00002 0.00000 -0.00006 -0.00006 1.97807 A36 1.95101 0.00000 0.00000 -0.00008 -0.00008 1.95093 D1 -0.00015 0.00000 0.00000 0.00034 0.00034 0.00018 D2 -2.96184 -0.00001 0.00000 -0.00019 -0.00019 -2.96203 D3 2.96203 0.00001 0.00000 0.00024 0.00024 2.96227 D4 0.00034 -0.00001 0.00000 -0.00028 -0.00028 0.00005 D5 -0.02507 0.00000 0.00000 -0.00008 -0.00008 -0.02515 D6 3.13391 -0.00001 0.00000 -0.00022 -0.00022 3.13369 D7 -2.98428 -0.00001 0.00000 0.00003 0.00003 -2.98426 D8 0.17470 -0.00001 0.00000 -0.00011 -0.00011 0.17458 D9 -0.79331 -0.00001 0.00000 -0.00006 -0.00006 -0.79337 D10 0.64279 0.00001 0.00000 -0.00036 -0.00036 0.64244 D11 -2.86204 0.00000 0.00000 0.00018 0.00018 -2.86186 D12 2.16261 0.00000 0.00000 -0.00017 -0.00017 2.16244 D13 -2.68446 0.00002 0.00000 -0.00047 -0.00047 -2.68493 D14 0.09389 0.00001 0.00000 0.00007 0.00007 0.09396 D15 0.02534 -0.00001 0.00000 -0.00040 -0.00040 0.02494 D16 -3.13343 0.00000 0.00000 -0.00039 -0.00039 -3.13382 D17 2.98411 0.00001 0.00000 0.00003 0.00003 2.98414 D18 -0.17466 0.00001 0.00000 0.00004 0.00004 -0.17462 D19 0.79284 0.00002 0.00000 0.00082 0.00082 0.79366 D20 2.86103 0.00002 0.00000 0.00032 0.00032 2.86135 D21 -0.64314 0.00000 0.00000 -0.00050 -0.00050 -0.64364 D22 -2.16260 0.00000 0.00000 0.00031 0.00031 -2.16229 D23 -0.09441 0.00000 0.00000 -0.00019 -0.00019 -0.09460 D24 2.68460 -0.00002 0.00000 -0.00101 -0.00101 2.68359 D25 -0.02594 0.00000 0.00000 0.00019 0.00019 -0.02575 D26 3.12088 0.00000 0.00000 -0.00018 -0.00018 3.12070 D27 3.13356 0.00000 0.00000 0.00018 0.00018 3.13375 D28 -0.00280 0.00000 0.00000 -0.00019 -0.00019 -0.00299 D29 0.00006 0.00000 0.00000 0.00008 0.00008 0.00014 D30 -3.13655 0.00000 0.00000 -0.00005 -0.00005 -3.13659 D31 3.13661 0.00000 0.00000 0.00044 0.00044 3.13706 D32 0.00001 0.00000 0.00000 0.00031 0.00031 0.00032 D33 0.02578 0.00000 0.00000 -0.00014 -0.00014 0.02564 D34 -3.13395 0.00000 0.00000 0.00001 0.00001 -3.13394 D35 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D36 0.00246 0.00001 0.00000 0.00014 0.00014 0.00260 D37 -0.87957 0.00000 0.00000 -0.00056 -0.00056 -0.88014 D38 -3.06237 0.00001 0.00000 -0.00011 -0.00011 -3.06248 D39 1.28857 0.00003 0.00000 0.00024 0.00024 1.28880 D40 1.02256 -0.00003 0.00000 -0.00107 -0.00107 1.02148 D41 -1.16024 -0.00002 0.00000 -0.00061 -0.00061 -1.16086 D42 -3.09249 0.00000 0.00000 -0.00027 -0.00027 -3.09276 D43 -2.68180 0.00000 0.00000 -0.00021 -0.00021 -2.68201 D44 1.41859 0.00001 0.00000 0.00025 0.00025 1.41884 D45 -0.51366 0.00003 0.00000 0.00059 0.00059 -0.51307 D46 0.87973 0.00001 0.00000 0.00040 0.00040 0.88013 D47 -1.28854 -0.00002 0.00000 -0.00008 -0.00008 -1.28862 D48 3.06277 -0.00002 0.00000 0.00008 0.00008 3.06285 D49 -1.02240 0.00002 0.00000 0.00108 0.00108 -1.02132 D50 3.09252 0.00000 0.00000 0.00060 0.00060 3.09312 D51 1.16064 0.00000 0.00000 0.00076 0.00076 1.16140 D52 2.68027 0.00002 0.00000 0.00147 0.00147 2.68174 D53 0.51201 0.00000 0.00000 0.00099 0.00099 0.51299 D54 -1.41987 0.00000 0.00000 0.00114 0.00114 -1.41873 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002611 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-2.005521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679220 0.419161 -0.398554 2 6 0 -3.649911 -1.038053 -0.481421 3 6 0 -4.818278 -1.773120 -0.014231 4 6 0 -5.914517 -1.131155 0.456903 5 6 0 -5.943560 0.314199 0.539308 6 6 0 -4.875054 1.048942 0.146516 7 1 0 -4.778784 -2.860574 -0.075438 8 1 0 -6.797238 -1.676606 0.789127 9 1 0 -6.846541 0.782564 0.929622 10 1 0 -4.879380 2.137023 0.209186 11 16 0 -1.272656 -0.328946 0.740951 12 6 0 -2.474230 -1.681227 -0.786335 13 1 0 -2.352355 -2.743237 -0.606341 14 1 0 -1.738253 -1.305089 -1.490626 15 6 0 -2.531263 1.139535 -0.625925 16 1 0 -1.782035 0.874794 -1.366018 17 1 0 -2.451765 2.178441 -0.326947 18 8 0 -1.753278 -0.415045 2.078554 19 8 0 0.076367 -0.275955 0.282693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459863 0.000000 3 C 2.500251 1.457283 0.000000 4 C 2.851639 2.453072 1.354927 0.000000 5 C 2.453129 2.851544 2.435071 1.447993 0.000000 6 C 1.457307 2.500166 2.827207 2.435087 1.354931 7 H 3.474206 2.181916 1.089890 2.136391 3.437121 8 H 3.940160 3.453651 2.137985 1.089534 2.180477 9 H 3.453699 3.940068 3.396503 2.180471 1.089535 10 H 2.181921 3.474139 3.916998 3.437130 2.136386 11 S 2.765806 2.765568 3.902226 4.719226 4.719284 12 C 2.452346 1.374362 2.469646 3.699162 4.216077 13 H 3.435769 2.146371 2.715234 4.051949 4.853574 14 H 2.816561 2.178128 3.447514 4.611324 4.942402 15 C 1.374205 2.452376 3.753421 4.216036 3.699016 16 H 2.177819 2.816106 4.249417 4.942093 4.611163 17 H 2.146354 3.435877 4.616602 4.853710 4.051966 18 O 3.246724 3.246356 3.952005 4.523105 4.523222 19 O 3.879654 3.879408 5.127106 6.054123 6.054226 6 7 8 9 10 6 C 0.000000 7 H 3.916994 0.000000 8 H 3.396520 2.494677 0.000000 9 H 2.137983 4.307926 2.463674 0.000000 10 H 1.089893 5.006706 4.307932 2.494656 0.000000 11 S 3.902460 4.400972 5.686783 5.686760 4.401390 12 C 3.753397 2.684623 4.601141 5.303950 4.621129 13 H 4.616430 2.486600 4.779332 5.915079 5.555886 14 H 4.249850 3.696906 5.561352 6.025820 4.960260 15 C 2.469459 4.621175 5.303920 4.600954 2.684407 16 H 3.447441 4.959745 6.025491 5.561267 3.697030 17 H 2.715191 5.556072 5.915246 4.779277 2.486456 18 O 3.952406 4.446795 5.356836 5.356831 4.447482 19 O 5.127423 5.511896 7.033117 7.033181 5.512467 11 12 13 14 15 11 S 0.000000 12 C 2.367497 0.000000 13 H 2.968121 1.084029 0.000000 14 H 2.479833 1.085895 1.796483 0.000000 15 C 2.368308 2.825895 3.886942 2.711598 0.000000 16 H 2.479471 2.710794 3.740658 2.183881 1.085895 17 H 2.969460 3.886975 4.930604 3.741421 1.083989 18 O 1.423935 3.214122 3.603892 3.678513 3.214995 19 O 1.425718 3.102120 3.574430 2.737996 3.103053 16 17 18 19 16 H 0.000000 17 H 1.796581 0.000000 18 O 3.678259 3.605619 0.000000 19 O 2.737906 3.575916 2.567501 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 -0.656107 0.730260 -0.645527 2 6 0 -0.655903 -0.729603 -0.645933 3 6 0 -1.801245 -1.413684 -0.059506 4 6 0 -2.852286 -0.724420 0.446513 5 6 0 -2.852446 0.723573 0.447125 6 6 0 -1.801639 1.413522 -0.058455 7 1 0 -1.783470 -2.503429 -0.060365 8 1 0 -3.718869 -1.232539 0.868333 9 1 0 -3.719012 1.231134 0.869654 10 1 0 -1.784222 2.503276 -0.058544 11 16 0 1.810401 -0.000060 0.370668 12 6 0 0.485724 -1.412265 -0.991665 13 1 0 0.602569 -2.464627 -0.759286 14 1 0 1.177783 -1.091253 -1.764435 15 6 0 0.485029 1.413629 -0.990858 16 1 0 1.177582 1.092627 -1.763190 17 1 0 0.601425 2.465977 -0.758373 18 8 0 1.421003 -0.000861 1.740325 19 8 0 3.125626 0.000076 -0.179655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049993 0.7012419 0.6548055 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 337.7189611007 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000284 0.000039 -0.000010 Ang= -0.03 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) = 0.400182697166E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 -0.000076257 -0.000056061 0.000037464 2 6 0.000054728 0.000011333 -0.000016890 3 6 0.000010297 0.000009470 -0.000003013 4 6 0.000004290 0.000009279 -0.000012614 5 6 0.000016812 -0.000000783 -0.000004979 6 6 -0.000022493 -0.000005803 -0.000013492 7 1 0.000002108 0.000001422 0.000004406 8 1 0.000002421 0.000001062 0.000004475 9 1 -0.000000737 -0.000000811 -0.000004389 10 1 0.000002588 -0.000002382 0.000009547 11 16 0.000005313 0.000000768 -0.000036387 12 6 -0.000047731 -0.000052133 0.000030351 13 1 -0.000006866 0.000000772 -0.000004720 14 1 -0.000006969 0.000026068 0.000019726 15 6 0.000063943 0.000041371 -0.000016563 16 1 0.000004479 0.000012372 -0.000003242 17 1 0.000000135 0.000001644 0.000008796 18 8 -0.000007170 -0.000000045 0.000003326 19 8 0.000001110 0.000002456 -0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076257 RMS 0.000023061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076475 RMS 0.000011881 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 13 14 16 17 18 19 20 21 23 24 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 --- -0.03501 0.00228 0.00624 0.00679 0.01145 Eigenvalues --- 0.01250 0.01386 0.01720 0.01828 0.02093 Eigenvalues --- 0.02370 0.02709 0.02771 0.02792 0.02986 Eigenvalues --- 0.03594 0.03670 0.04124 0.04560 0.04881 Eigenvalues --- 0.05217 0.05652 0.06014 0.07148 0.10116 Eigenvalues --- 0.10910 0.11115 0.11291 0.11837 0.12438 Eigenvalues --- 0.15095 0.15485 0.16321 0.25603 0.25750 Eigenvalues --- 0.26321 0.26352 0.27037 0.27432 0.27736 Eigenvalues --- 0.28135 0.33840 0.39948 0.45112 0.49370 Eigenvalues --- 0.49749 0.51423 0.53480 0.53669 0.56140 Eigenvalues --- 0.72992 Eigenvectors required to have negative eigenvalues: R14 R13 D10 D21 D13 1 -0.58716 -0.50072 0.27657 -0.22237 0.21869 D24 D53 A34 A19 D54 1 -0.18432 0.15566 0.13627 0.11996 0.10156 RFO step: Lambda0=3.759756263D-09 Lambda=-1.27770370D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035796 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00000 0.00000 0.00000 0.00000 2.75874 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75392 R3 2.59687 0.00008 0.00000 0.00014 0.00014 2.59701 R4 2.75387 -0.00002 0.00000 0.00004 0.00004 2.75390 R5 2.59717 -0.00004 0.00000 -0.00011 -0.00011 2.59706 R6 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 -0.00001 0.00000 -0.00001 -0.00001 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00002 0.00000 -0.00004 -0.00004 2.56041 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 4.47392 -0.00001 0.00000 0.00062 0.00062 4.47454 R14 4.47545 -0.00001 0.00000 -0.00032 -0.00032 4.47513 R15 2.69085 0.00001 0.00000 0.00000 0.00000 2.69085 R16 2.69422 0.00000 0.00000 0.00000 0.00000 2.69422 R17 2.04852 0.00000 0.00000 -0.00004 -0.00004 2.04848 R18 2.05204 -0.00001 0.00000 0.00000 0.00000 2.05205 R19 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05204 R20 2.04844 0.00000 0.00000 0.00002 0.00002 2.04846 A1 2.05904 0.00001 0.00000 0.00004 0.00004 2.05908 A2 2.09105 -0.00001 0.00000 0.00006 0.00006 2.09111 A3 2.11861 0.00001 0.00000 -0.00007 -0.00007 2.11854 A4 2.05918 -0.00001 0.00000 -0.00007 -0.00007 2.05911 A5 2.09082 0.00003 0.00000 0.00027 0.00027 2.09108 A6 2.11872 -0.00002 0.00000 -0.00017 -0.00017 2.11855 A7 2.11900 0.00000 0.00000 0.00004 0.00004 2.11904 A8 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04453 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12272 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12271 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 1.27879 0.00002 0.00000 0.00016 0.00016 1.27895 A20 1.98248 -0.00002 0.00000 0.00016 0.00016 1.98264 A21 1.86932 0.00001 0.00000 -0.00027 -0.00027 1.86904 A22 1.98261 -0.00001 0.00000 -0.00019 -0.00019 1.98243 A23 1.86951 0.00000 0.00000 0.00009 0.00009 1.86960 A24 2.24408 0.00001 0.00000 0.00008 0.00008 2.24416 A25 1.59453 0.00000 0.00000 -0.00009 -0.00009 1.59445 A26 2.11509 0.00000 0.00000 0.00014 0.00014 2.11523 A27 2.16708 -0.00001 0.00000 -0.00023 -0.00023 2.16685 A28 1.97731 0.00001 0.00000 0.00033 0.00033 1.97764 A29 1.44705 -0.00002 0.00000 -0.00062 -0.00062 1.44643 A30 1.95071 0.00001 0.00000 0.00020 0.00020 1.95091 A31 1.59421 -0.00001 0.00000 0.00013 0.00013 1.59434 A32 2.16679 0.00000 0.00000 0.00004 0.00004 2.16683 A33 2.11535 0.00001 0.00000 -0.00008 -0.00008 2.11527 A34 1.44599 0.00000 0.00000 0.00008 0.00008 1.44607 A35 1.97807 0.00001 0.00000 -0.00005 -0.00005 1.97802 A36 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95091 D1 0.00018 0.00000 0.00000 -0.00015 -0.00015 0.00003 D2 -2.96203 0.00000 0.00000 -0.00026 -0.00026 -2.96230 D3 2.96227 0.00000 0.00000 0.00004 0.00004 2.96232 D4 0.00005 0.00001 0.00000 -0.00006 -0.00006 -0.00001 D5 -0.02515 0.00000 0.00000 -0.00005 -0.00005 -0.02521 D6 3.13369 0.00000 0.00000 -0.00014 -0.00014 3.13355 D7 -2.98426 0.00000 0.00000 -0.00027 -0.00027 -2.98453 D8 0.17458 -0.00001 0.00000 -0.00036 -0.00036 0.17423 D9 -0.79337 0.00001 0.00000 0.00015 0.00015 -0.79322 D10 0.64244 0.00000 0.00000 0.00033 0.00033 0.64277 D11 -2.86186 0.00001 0.00000 0.00015 0.00015 -2.86171 D12 2.16244 0.00001 0.00000 0.00037 0.00037 2.16281 D13 -2.68493 0.00001 0.00000 0.00055 0.00055 -2.68438 D14 0.09396 0.00001 0.00000 0.00036 0.00036 0.09432 D15 0.02494 0.00000 0.00000 0.00025 0.00025 0.02519 D16 -3.13382 0.00000 0.00000 0.00025 0.00025 -3.13357 D17 2.98414 0.00001 0.00000 0.00041 0.00041 2.98455 D18 -0.17462 0.00001 0.00000 0.00041 0.00041 -0.17421 D19 0.79366 -0.00002 0.00000 -0.00029 -0.00029 0.79337 D20 2.86135 0.00000 0.00000 0.00010 0.00010 2.86145 D21 -0.64364 0.00001 0.00000 0.00051 0.00051 -0.64313 D22 -2.16229 -0.00001 0.00000 -0.00041 -0.00041 -2.16271 D23 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D24 2.68359 0.00001 0.00000 0.00039 0.00039 2.68398 D25 -0.02575 0.00000 0.00000 -0.00014 -0.00014 -0.02589 D26 3.12070 0.00000 0.00000 -0.00001 -0.00001 3.12069 D27 3.13375 0.00000 0.00000 -0.00014 -0.00014 3.13361 D28 -0.00299 0.00000 0.00000 -0.00001 -0.00001 -0.00299 D29 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00007 D30 -3.13659 0.00000 0.00000 -0.00006 -0.00006 -3.13666 D31 3.13706 0.00000 0.00000 -0.00020 -0.00020 3.13686 D32 0.00032 0.00000 0.00000 -0.00019 -0.00019 0.00013 D33 0.02564 0.00000 0.00000 0.00017 0.00017 0.02581 D34 -3.13394 0.00000 0.00000 0.00027 0.00027 -3.13368 D35 -3.12100 0.00000 0.00000 0.00016 0.00016 -3.12084 D36 0.00260 0.00000 0.00000 0.00025 0.00025 0.00285 D37 -0.88014 0.00001 0.00000 0.00030 0.00030 -0.87983 D38 -3.06248 0.00000 0.00000 0.00008 0.00008 -3.06240 D39 1.28880 -0.00001 0.00000 0.00011 0.00011 1.28892 D40 1.02148 0.00001 0.00000 0.00013 0.00013 1.02161 D41 -1.16086 0.00000 0.00000 -0.00009 -0.00009 -1.16095 D42 -3.09276 -0.00001 0.00000 -0.00006 -0.00006 -3.09282 D43 -2.68201 0.00001 0.00000 0.00011 0.00011 -2.68190 D44 1.41884 0.00000 0.00000 -0.00011 -0.00011 1.41872 D45 -0.51307 -0.00001 0.00000 -0.00008 -0.00008 -0.51315 D46 0.88013 -0.00002 0.00000 -0.00030 -0.00030 0.87983 D47 -1.28862 -0.00002 0.00000 -0.00032 -0.00032 -1.28894 D48 3.06285 -0.00001 0.00000 -0.00034 -0.00034 3.06251 D49 -1.02132 -0.00001 0.00000 -0.00057 -0.00057 -1.02188 D50 3.09312 0.00000 0.00000 -0.00059 -0.00059 3.09253 D51 1.16140 0.00000 0.00000 -0.00060 -0.00060 1.16080 D52 2.68174 0.00000 0.00000 -0.00058 -0.00058 2.68117 D53 0.51299 0.00000 0.00000 -0.00060 -0.00060 0.51240 D54 -1.41873 0.00000 0.00000 -0.00061 -0.00061 -1.41934 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-6.200590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3742 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3744 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 2.3675 -DE/DX = 0.0 ! ! R14 R(11,15) 2.3683 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4239 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4257 -DE/DX = 0.0 ! ! R17 R(12,13) 1.084 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R20 R(15,17) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9743 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.8082 -DE/DX = 0.0 ! ! A3 A(6,1,15) 121.3875 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9824 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.795 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.3936 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4099 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1438 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4388 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6231 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7822 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5952 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6225 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4125 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1421 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4378 -DE/DX = 0.0 ! ! A19 A(12,11,15) 73.269 -DE/DX = 0.0 ! ! A20 A(12,11,18) 113.5876 -DE/DX = 0.0 ! ! A21 A(12,11,19) 107.1039 -DE/DX = 0.0 ! ! A22 A(15,11,18) 113.5954 -DE/DX = 0.0 ! ! A23 A(15,11,19) 107.1151 -DE/DX = 0.0 ! ! A24 A(18,11,19) 128.5763 -DE/DX = 0.0 ! ! A25 A(2,12,11) 91.36 -DE/DX = 0.0 ! ! A26 A(2,12,13) 121.1855 -DE/DX = 0.0 ! ! A27 A(2,12,14) 124.1648 -DE/DX = 0.0 ! ! A28 A(11,12,13) 113.2915 -DE/DX = 0.0 ! ! A29 A(11,12,14) 82.9099 -DE/DX = 0.0 ! ! A30 A(13,12,14) 111.7675 -DE/DX = 0.0 ! ! A31 A(1,15,11) 91.3413 -DE/DX = 0.0 ! ! A32 A(1,15,16) 124.1479 -DE/DX = 0.0 ! ! A33 A(1,15,17) 121.2008 -DE/DX = 0.0 ! ! A34 A(11,15,16) 82.8491 -DE/DX = 0.0 ! ! A35 A(11,15,17) 113.335 -DE/DX = 0.0 ! ! A36 A(16,15,17) 111.7798 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0106 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -169.7121 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 169.7258 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) 0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4411 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5473 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) -170.9853 -DE/DX = 0.0 ! ! D8 D(15,1,6,10) 10.003 -DE/DX = 0.0 ! ! D9 D(2,1,15,11) -45.4569 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 36.809 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) -163.9723 -DE/DX = 0.0 ! ! D12 D(6,1,15,11) 123.8989 -DE/DX = 0.0 ! ! D13 D(6,1,15,16) -153.8352 -DE/DX = 0.0 ! ! D14 D(6,1,15,17) 5.3835 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4288 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5547 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) 170.9786 -DE/DX = 0.0 ! ! D18 D(12,2,3,7) -10.005 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) 45.4733 -DE/DX = 0.0 ! ! D20 D(1,2,12,13) 163.9434 -DE/DX = 0.0 ! ! D21 D(1,2,12,14) -36.8778 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -123.8903 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) -5.4202 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) 153.7586 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4753 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8031 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5505 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1711 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0081 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7136 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7401 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0184 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.469 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5618 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8201 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1491 -DE/DX = 0.0 ! ! D37 D(15,11,12,2) -50.4281 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -175.4671 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 73.8429 -DE/DX = 0.0 ! ! D40 D(18,11,12,2) 58.5267 -DE/DX = 0.0 ! ! D41 D(18,11,12,13) -66.5123 -DE/DX = 0.0 ! ! D42 D(18,11,12,14) -177.2022 -DE/DX = 0.0 ! ! D43 D(19,11,12,2) -153.6676 -DE/DX = 0.0 ! ! D44 D(19,11,12,13) 81.2934 -DE/DX = 0.0 ! ! D45 D(19,11,12,14) -29.3965 -DE/DX = 0.0 ! ! D46 D(12,11,15,1) 50.4277 -DE/DX = 0.0 ! ! D47 D(12,11,15,16) -73.8323 -DE/DX = 0.0 ! ! D48 D(12,11,15,17) 175.4882 -DE/DX = 0.0 ! ! D49 D(18,11,15,1) -58.5171 -DE/DX = 0.0 ! ! D50 D(18,11,15,16) 177.2229 -DE/DX = 0.0 ! ! D51 D(18,11,15,17) 66.5434 -DE/DX = 0.0 ! ! D52 D(19,11,15,1) 153.6525 -DE/DX = 0.0 ! ! D53 D(19,11,15,16) 29.3924 -DE/DX = 0.0 ! ! D54 D(19,11,15,17) -81.287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679220 0.419161 -0.398554 2 6 0 -3.649911 -1.038053 -0.481421 3 6 0 -4.818278 -1.773120 -0.014231 4 6 0 -5.914517 -1.131155 0.456903 5 6 0 -5.943560 0.314199 0.539308 6 6 0 -4.875054 1.048942 0.146516 7 1 0 -4.778784 -2.860574 -0.075438 8 1 0 -6.797238 -1.676606 0.789127 9 1 0 -6.846541 0.782564 0.929622 10 1 0 -4.879380 2.137023 0.209186 11 16 0 -1.272656 -0.328946 0.740951 12 6 0 -2.474230 -1.681227 -0.786335 13 1 0 -2.352355 -2.743237 -0.606341 14 1 0 -1.738253 -1.305089 -1.490626 15 6 0 -2.531263 1.139535 -0.625925 16 1 0 -1.782035 0.874794 -1.366018 17 1 0 -2.451765 2.178441 -0.326947 18 8 0 -1.753278 -0.415045 2.078554 19 8 0 0.076367 -0.275955 0.282693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459863 0.000000 3 C 2.500251 1.457283 0.000000 4 C 2.851639 2.453072 1.354927 0.000000 5 C 2.453129 2.851544 2.435071 1.447993 0.000000 6 C 1.457307 2.500166 2.827207 2.435087 1.354931 7 H 3.474206 2.181916 1.089890 2.136391 3.437121 8 H 3.940160 3.453651 2.137985 1.089534 2.180477 9 H 3.453699 3.940068 3.396503 2.180471 1.089535 10 H 2.181921 3.474139 3.916998 3.437130 2.136386 11 S 2.765806 2.765568 3.902226 4.719226 4.719284 12 C 2.452346 1.374362 2.469646 3.699162 4.216077 13 H 3.435769 2.146371 2.715234 4.051949 4.853574 14 H 2.816561 2.178128 3.447514 4.611324 4.942402 15 C 1.374205 2.452376 3.753421 4.216036 3.699016 16 H 2.177819 2.816106 4.249417 4.942093 4.611163 17 H 2.146354 3.435877 4.616602 4.853710 4.051966 18 O 3.246724 3.246356 3.952005 4.523105 4.523222 19 O 3.879654 3.879408 5.127106 6.054123 6.054226 6 7 8 9 10 6 C 0.000000 7 H 3.916994 0.000000 8 H 3.396520 2.494677 0.000000 9 H 2.137983 4.307926 2.463674 0.000000 10 H 1.089893 5.006706 4.307932 2.494656 0.000000 11 S 3.902460 4.400972 5.686783 5.686760 4.401390 12 C 3.753397 2.684623 4.601141 5.303950 4.621129 13 H 4.616430 2.486600 4.779332 5.915079 5.555886 14 H 4.249850 3.696906 5.561352 6.025820 4.960260 15 C 2.469459 4.621175 5.303920 4.600954 2.684407 16 H 3.447441 4.959745 6.025491 5.561267 3.697030 17 H 2.715191 5.556072 5.915246 4.779277 2.486456 18 O 3.952406 4.446795 5.356836 5.356831 4.447482 19 O 5.127423 5.511896 7.033117 7.033181 5.512467 11 12 13 14 15 11 S 0.000000 12 C 2.367497 0.000000 13 H 2.968121 1.084029 0.000000 14 H 2.479833 1.085895 1.796483 0.000000 15 C 2.368308 2.825895 3.886942 2.711598 0.000000 16 H 2.479471 2.710794 3.740658 2.183881 1.085895 17 H 2.969460 3.886975 4.930604 3.741421 1.083989 18 O 1.423935 3.214122 3.603892 3.678513 3.214995 19 O 1.425718 3.102120 3.574430 2.737996 3.103053 16 17 18 19 16 H 0.000000 17 H 1.796581 0.000000 18 O 3.678259 3.605619 0.000000 19 O 2.737906 3.575916 2.567501 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 -0.656107 0.730260 -0.645527 2 6 0 -0.655903 -0.729603 -0.645933 3 6 0 -1.801245 -1.413684 -0.059506 4 6 0 -2.852286 -0.724420 0.446513 5 6 0 -2.852446 0.723573 0.447125 6 6 0 -1.801639 1.413522 -0.058455 7 1 0 -1.783470 -2.503429 -0.060365 8 1 0 -3.718869 -1.232539 0.868333 9 1 0 -3.719012 1.231134 0.869654 10 1 0 -1.784222 2.503276 -0.058544 11 16 0 1.810401 -0.000060 0.370668 12 6 0 0.485724 -1.412265 -0.991665 13 1 0 0.602569 -2.464627 -0.759286 14 1 0 1.177783 -1.091253 -1.764435 15 6 0 0.485029 1.413629 -0.990858 16 1 0 1.177582 1.092627 -1.763190 17 1 0 0.601425 2.465977 -0.758373 18 8 0 1.421003 -0.000861 1.740325 19 8 0 3.125626 0.000076 -0.179655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049993 0.7012419 0.6548055 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55498 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13408 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844509 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844520 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659421 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412744 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.412596 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824315 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834118 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643945 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672911 Mulliken charges: 1 1 C 0.051152 2 C 0.051224 3 C -0.172194 4 C -0.125467 5 C -0.125532 6 C -0.172147 7 H 0.155491 8 H 0.150224 9 H 0.150228 10 H 0.155480 11 S 1.340579 12 C -0.412744 13 H 0.165873 14 H 0.175719 15 C -0.412596 16 H 0.175685 17 H 0.165882 18 O -0.643945 19 O -0.672911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051152 2 C 0.051224 3 C -0.016704 4 C 0.024757 5 C 0.024695 6 C -0.016667 11 S 1.340579 12 C -0.071152 15 C -0.071029 18 O -0.643945 19 O -0.672911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2209 Y= 0.0014 Z= -1.9539 Tot= 3.7672 N-N= 3.377189611007D+02 E-N=-6.035368560592D+02 KE=-3.434138468901D+01 1|1| IMPERIAL COLLEGE-CHWS-113|FTS|RPM6|ZDO|C8H8O2S1|LB3714|15-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.6792195683,0.4191610979,-0. 3985537585|C,-3.6499109166,-1.038053028,-0.4814208114|C,-4.8182780985, -1.7731204671,-0.0142305559|C,-5.9145174593,-1.1311553925,0.4569027991 |C,-5.9435601524,0.3141993909,0.5393080314|C,-4.8750538169,1.048941836 2,0.1465163772|H,-4.7787835885,-2.8605739492,-0.0754384396|H,-6.797237 8091,-1.6766059706,0.789127044|H,-6.846540906,0.7825644685,0.929622495 4|H,-4.8793795167,2.1370230059,0.2091859464|S,-1.2726564822,-0.3289464 885,0.740951489|C,-2.4742297688,-1.6812265379,-0.7863348231|H,-2.35235 54563,-2.743237163,-0.6063405719|H,-1.7382525567,-1.3050894588,-1.4906 261271|C,-2.5312633056,1.1395354835,-0.625924961|H,-1.782035469,0.8747 936113,-1.3660179725|H,-2.4517652241,2.1784407273,-0.326946936|O,-1.75 32780934,-0.4150447309,2.078554484|O,0.0763666885,-0.275955335,0.28269 32908||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=6.897e-009 |RMSF=2.306e-005|Dipole=-1.2123462,0.0246126,-0.8522563|PG=C01 [X(C8H8 O2S1)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:24:11 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6792195683,0.4191610979,-0.3985537585 C,0,-3.6499109166,-1.038053028,-0.4814208114 C,0,-4.8182780985,-1.7731204671,-0.0142305559 C,0,-5.9145174593,-1.1311553925,0.4569027991 C,0,-5.9435601524,0.3141993909,0.5393080314 C,0,-4.8750538169,1.0489418362,0.1465163772 H,0,-4.7787835885,-2.8605739492,-0.0754384396 H,0,-6.7972378091,-1.6766059706,0.789127044 H,0,-6.846540906,0.7825644685,0.9296224954 H,0,-4.8793795167,2.1370230059,0.2091859464 S,0,-1.2726564822,-0.3289464885,0.740951489 C,0,-2.4742297688,-1.6812265379,-0.7863348231 H,0,-2.3523554563,-2.743237163,-0.6063405719 H,0,-1.7382525567,-1.3050894588,-1.4906261271 C,0,-2.5312633056,1.1395354835,-0.625924961 H,0,-1.782035469,0.8747936113,-1.3660179725 H,0,-2.4517652241,2.1784407273,-0.326946936 O,0,-1.7532780934,-0.4150447309,2.078554484 O,0,0.0763666885,-0.275955335,0.2826932908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3744 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 2.3675 calculate D2E/DX2 analytically ! ! R14 R(11,15) 2.3683 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4239 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4257 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.084 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9743 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.8082 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 121.3875 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9824 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.795 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.3936 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4099 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1438 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4388 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6231 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7822 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5952 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6225 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4125 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1421 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4378 calculate D2E/DX2 analytically ! ! A19 A(12,11,15) 73.269 calculate D2E/DX2 analytically ! ! A20 A(12,11,18) 113.5876 calculate D2E/DX2 analytically ! ! A21 A(12,11,19) 107.1039 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 113.5954 calculate D2E/DX2 analytically ! ! A23 A(15,11,19) 107.1151 calculate D2E/DX2 analytically ! ! A24 A(18,11,19) 128.5763 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 91.36 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 121.1855 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 124.1648 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 113.2915 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 82.9099 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 111.7675 calculate D2E/DX2 analytically ! ! A31 A(1,15,11) 91.3413 calculate D2E/DX2 analytically ! ! A32 A(1,15,16) 124.1479 calculate D2E/DX2 analytically ! ! A33 A(1,15,17) 121.2008 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 82.8491 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 113.335 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 111.7798 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -169.7121 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 169.7258 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,12) 0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4411 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5473 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) -170.9853 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,10) 10.003 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,11) -45.4569 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 36.809 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) -163.9723 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,11) 123.8989 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,16) -153.8352 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) 5.3835 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4288 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5547 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,4) 170.9786 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,7) -10.005 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) 45.4733 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,13) 163.9434 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,14) -36.8778 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -123.8903 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) -5.4202 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) 153.7586 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4753 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.8031 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5505 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1711 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0081 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7136 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7401 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0184 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.469 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5618 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.8201 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1491 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,2) -50.4281 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) -175.4671 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 73.8429 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,2) 58.5267 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,13) -66.5123 calculate D2E/DX2 analytically ! ! D42 D(18,11,12,14) -177.2022 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,2) -153.6676 calculate D2E/DX2 analytically ! ! D44 D(19,11,12,13) 81.2934 calculate D2E/DX2 analytically ! ! D45 D(19,11,12,14) -29.3965 calculate D2E/DX2 analytically ! ! D46 D(12,11,15,1) 50.4277 calculate D2E/DX2 analytically ! ! D47 D(12,11,15,16) -73.8323 calculate D2E/DX2 analytically ! ! D48 D(12,11,15,17) 175.4882 calculate D2E/DX2 analytically ! ! D49 D(18,11,15,1) -58.5171 calculate D2E/DX2 analytically ! ! D50 D(18,11,15,16) 177.2229 calculate D2E/DX2 analytically ! ! D51 D(18,11,15,17) 66.5434 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,1) 153.6525 calculate D2E/DX2 analytically ! ! D53 D(19,11,15,16) 29.3924 calculate D2E/DX2 analytically ! ! D54 D(19,11,15,17) -81.287 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 -3.679220 0.419161 -0.398554 2 6 0 -3.649911 -1.038053 -0.481421 3 6 0 -4.818278 -1.773120 -0.014231 4 6 0 -5.914517 -1.131155 0.456903 5 6 0 -5.943560 0.314199 0.539308 6 6 0 -4.875054 1.048942 0.146516 7 1 0 -4.778784 -2.860574 -0.075438 8 1 0 -6.797238 -1.676606 0.789127 9 1 0 -6.846541 0.782564 0.929622 10 1 0 -4.879380 2.137023 0.209186 11 16 0 -1.272656 -0.328946 0.740951 12 6 0 -2.474230 -1.681227 -0.786335 13 1 0 -2.352355 -2.743237 -0.606341 14 1 0 -1.738253 -1.305089 -1.490626 15 6 0 -2.531263 1.139535 -0.625925 16 1 0 -1.782035 0.874794 -1.366018 17 1 0 -2.451765 2.178441 -0.326947 18 8 0 -1.753278 -0.415045 2.078554 19 8 0 0.076367 -0.275955 0.282693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459863 0.000000 3 C 2.500251 1.457283 0.000000 4 C 2.851639 2.453072 1.354927 0.000000 5 C 2.453129 2.851544 2.435071 1.447993 0.000000 6 C 1.457307 2.500166 2.827207 2.435087 1.354931 7 H 3.474206 2.181916 1.089890 2.136391 3.437121 8 H 3.940160 3.453651 2.137985 1.089534 2.180477 9 H 3.453699 3.940068 3.396503 2.180471 1.089535 10 H 2.181921 3.474139 3.916998 3.437130 2.136386 11 S 2.765806 2.765568 3.902226 4.719226 4.719284 12 C 2.452346 1.374362 2.469646 3.699162 4.216077 13 H 3.435769 2.146371 2.715234 4.051949 4.853574 14 H 2.816561 2.178128 3.447514 4.611324 4.942402 15 C 1.374205 2.452376 3.753421 4.216036 3.699016 16 H 2.177819 2.816106 4.249417 4.942093 4.611163 17 H 2.146354 3.435877 4.616602 4.853710 4.051966 18 O 3.246724 3.246356 3.952005 4.523105 4.523222 19 O 3.879654 3.879408 5.127106 6.054123 6.054226 6 7 8 9 10 6 C 0.000000 7 H 3.916994 0.000000 8 H 3.396520 2.494677 0.000000 9 H 2.137983 4.307926 2.463674 0.000000 10 H 1.089893 5.006706 4.307932 2.494656 0.000000 11 S 3.902460 4.400972 5.686783 5.686760 4.401390 12 C 3.753397 2.684623 4.601141 5.303950 4.621129 13 H 4.616430 2.486600 4.779332 5.915079 5.555886 14 H 4.249850 3.696906 5.561352 6.025820 4.960260 15 C 2.469459 4.621175 5.303920 4.600954 2.684407 16 H 3.447441 4.959745 6.025491 5.561267 3.697030 17 H 2.715191 5.556072 5.915246 4.779277 2.486456 18 O 3.952406 4.446795 5.356836 5.356831 4.447482 19 O 5.127423 5.511896 7.033117 7.033181 5.512467 11 12 13 14 15 11 S 0.000000 12 C 2.367497 0.000000 13 H 2.968121 1.084029 0.000000 14 H 2.479833 1.085895 1.796483 0.000000 15 C 2.368308 2.825895 3.886942 2.711598 0.000000 16 H 2.479471 2.710794 3.740658 2.183881 1.085895 17 H 2.969460 3.886975 4.930604 3.741421 1.083989 18 O 1.423935 3.214122 3.603892 3.678513 3.214995 19 O 1.425718 3.102120 3.574430 2.737996 3.103053 16 17 18 19 16 H 0.000000 17 H 1.796581 0.000000 18 O 3.678259 3.605619 0.000000 19 O 2.737906 3.575916 2.567501 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 -0.656107 0.730260 -0.645527 2 6 0 -0.655903 -0.729603 -0.645933 3 6 0 -1.801245 -1.413684 -0.059506 4 6 0 -2.852286 -0.724420 0.446513 5 6 0 -2.852446 0.723573 0.447125 6 6 0 -1.801639 1.413522 -0.058455 7 1 0 -1.783470 -2.503429 -0.060365 8 1 0 -3.718869 -1.232539 0.868333 9 1 0 -3.719012 1.231134 0.869654 10 1 0 -1.784222 2.503276 -0.058544 11 16 0 1.810401 -0.000060 0.370668 12 6 0 0.485724 -1.412265 -0.991665 13 1 0 0.602569 -2.464627 -0.759286 14 1 0 1.177783 -1.091253 -1.764435 15 6 0 0.485029 1.413629 -0.990858 16 1 0 1.177582 1.092627 -1.763190 17 1 0 0.601425 2.465977 -0.758373 18 8 0 1.421003 -0.000861 1.740325 19 8 0 3.125626 0.000076 -0.179655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049993 0.7012419 0.6548055 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 337.7189611007 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_ts_pm6_noeigen.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) = 0.400182697285E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-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=4.58D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.09D-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=2.32D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.88D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.32D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.37D-08 Max=3.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=8.12D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55498 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13408 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844509 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844520 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659421 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412744 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.412596 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824315 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834118 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643945 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672911 Mulliken charges: 1 1 C 0.051152 2 C 0.051224 3 C -0.172194 4 C -0.125467 5 C -0.125532 6 C -0.172148 7 H 0.155491 8 H 0.150224 9 H 0.150228 10 H 0.155480 11 S 1.340579 12 C -0.412744 13 H 0.165873 14 H 0.175719 15 C -0.412596 16 H 0.175685 17 H 0.165882 18 O -0.643945 19 O -0.672911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051152 2 C 0.051224 3 C -0.016704 4 C 0.024756 5 C 0.024695 6 C -0.016667 11 S 1.340579 12 C -0.071152 15 C -0.071029 18 O -0.643945 19 O -0.672911 APT charges: 1 1 C -0.082021 2 C -0.082086 3 C -0.166546 4 C -0.161492 5 C -0.161625 6 C -0.166419 7 H 0.179012 8 H 0.190464 9 H 0.190449 10 H 0.179017 11 S 1.671556 12 C -0.264631 13 H 0.220228 14 H 0.123318 15 C -0.264379 16 H 0.123173 17 H 0.220247 18 O -0.792394 19 O -0.955934 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082021 2 C -0.082086 3 C 0.012466 4 C 0.028973 5 C 0.028823 6 C 0.012598 11 S 1.671556 12 C 0.078914 15 C 0.079042 18 O -0.792394 19 O -0.955934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2209 Y= 0.0014 Z= -1.9539 Tot= 3.7672 N-N= 3.377189611007D+02 E-N=-6.035368560774D+02 KE=-3.434138469158D+01 Exact polarizability: 160.775 -0.019 107.354 -19.752 -0.007 61.781 Approx polarizability: 131.068 0.012 83.327 -27.279 -0.003 56.619 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 --- -486.8568 -1.4323 -0.5777 -0.0181 0.1656 1.3908 Low frequencies --- 2.4237 73.6543 77.7713 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2029750 77.6428921 29.4621769 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 -- -486.8568 73.6543 77.7713 Red. masses -- 5.9761 7.6325 6.2176 Frc consts -- 0.8346 0.0244 0.0222 IR Inten -- 10.2421 3.4704 1.5904 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 1 -0.02 -0.02 0.02 0.08 0.00 -0.01 0.20 0.05 0.39 8 1 -0.01 0.01 0.01 0.26 0.00 0.35 0.13 0.04 0.24 9 1 -0.01 -0.01 0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 10 1 -0.02 0.02 0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 11 16 0.16 0.00 0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 12 6 -0.23 -0.16 -0.24 0.03 0.01 -0.15 0.05 0.07 0.05 13 1 -0.27 -0.20 -0.38 0.04 0.01 -0.17 0.10 0.08 0.10 14 1 0.16 0.06 0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 6 -0.23 0.16 -0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 16 1 0.16 -0.06 0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 17 1 -0.27 0.20 -0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 18 8 -0.02 0.00 0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 0.04 0.00 -0.03 0.02 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 98.0037 149.9654 165.3586 Red. masses -- 6.5181 10.1508 4.0945 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.5027 4.9912 16.4438 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 -0.09 -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 1 0.28 0.01 0.17 0.03 0.00 -0.21 -0.08 0.00 -0.23 8 1 0.16 -0.14 0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 9 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 10 1 -0.28 0.01 -0.17 0.03 0.00 -0.21 0.08 0.00 0.23 11 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 12 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 13 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 14 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 16 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 17 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 18 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6917 241.4865 287.7533 Red. masses -- 5.2883 13.2362 3.8490 Frc consts -- 0.1615 0.4548 0.1878 IR Inten -- 5.2511 83.8980 24.9710 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 1 0.24 0.00 0.38 -0.09 -0.04 0.10 -0.12 0.01 -0.26 8 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 9 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 10 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 11 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 12 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 13 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 16 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 17 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 18 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.3276 410.1826 442.5699 Red. masses -- 3.6298 2.5424 2.6358 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4280 0.5050 0.9928 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 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 8 1 -0.02 0.00 0.04 0.19 -0.14 0.29 0.22 0.09 0.49 9 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 10 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 11 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.07 0.22 -0.04 -0.11 -0.05 0.07 0.11 0.03 0.02 13 1 0.26 0.21 -0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 14 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 16 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 17 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 18 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.3126 486.3501 558.3552 Red. masses -- 2.9836 4.8328 6.7790 Frc consts -- 0.3549 0.6735 1.2452 IR Inten -- 47.1319 0.3622 1.1520 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 0.00 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 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 8 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 10 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 11 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 13 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 17 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2600 729.4328 741.2806 Red. masses -- 3.1356 1.1331 1.0746 Frc consts -- 0.9267 0.3552 0.3479 IR Inten -- 0.0285 3.3292 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 1 0.20 -0.01 0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 8 1 -0.06 0.03 -0.07 0.09 0.00 0.21 0.02 -0.01 -0.01 9 1 0.06 0.03 0.07 0.09 0.00 0.21 -0.02 -0.01 0.00 10 1 -0.21 -0.01 -0.53 0.09 0.00 0.22 0.02 0.00 0.06 11 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 12 6 0.02 0.04 0.03 0.02 0.02 0.05 -0.02 -0.01 -0.04 13 1 -0.02 0.06 0.17 -0.18 -0.10 -0.38 0.23 0.13 0.45 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 -0.28 -0.17 -0.34 15 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 0.02 -0.01 0.04 16 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 0.28 -0.17 0.34 17 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 -0.22 0.13 -0.45 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0097 820.6284 859.5226 Red. masses -- 1.2593 5.6157 2.7371 Frc consts -- 0.4904 2.2282 1.1914 IR Inten -- 73.9840 2.3859 6.3475 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 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 9 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 10 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 11 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 13 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 16 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 17 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3188 944.5205 955.8985 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1275 5.6539 7.1959 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 -0.04 6 6 0.03 0.03 0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 7 1 0.27 0.03 0.48 0.13 0.06 0.15 0.05 0.08 -0.12 8 1 0.16 -0.04 0.31 -0.04 -0.04 -0.22 -0.02 -0.14 -0.19 9 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 10 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 -0.06 0.08 0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 13 1 0.11 -0.02 -0.06 0.32 -0.05 -0.20 0.33 -0.06 -0.21 14 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 -0.29 0.39 -0.01 15 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 16 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 0.30 0.38 0.02 17 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6742 976.2100 985.6547 Red. masses -- 1.6688 2.9028 1.6946 Frc consts -- 0.8999 1.6299 0.9700 IR Inten -- 21.3089 194.8949 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 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 1 0.17 -0.03 0.43 0.19 0.01 0.30 -0.15 0.01 -0.33 8 1 -0.20 0.02 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 9 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 10 1 0.17 0.03 0.43 0.19 -0.01 0.30 0.15 0.01 0.33 11 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 12 6 0.04 0.00 -0.02 -0.03 0.05 -0.05 -0.01 -0.01 0.01 13 1 -0.18 -0.05 -0.08 0.02 0.15 0.39 0.06 0.00 -0.02 14 1 -0.04 -0.21 -0.16 0.25 -0.05 0.17 -0.02 0.07 0.03 15 6 0.04 0.00 -0.02 -0.03 -0.05 -0.05 0.01 -0.01 -0.01 16 1 -0.03 0.22 -0.16 0.25 0.05 0.17 0.02 0.07 -0.03 17 1 -0.19 0.05 -0.07 0.02 -0.15 0.39 -0.06 0.00 0.02 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1244 1049.1113 1103.4772 Red. masses -- 1.7321 1.1966 1.8018 Frc consts -- 1.0725 0.7760 1.2927 IR Inten -- 38.3925 2.1875 3.3091 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 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 -0.53 0.06 0.27 8 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 9 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 10 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 11 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 13 1 -0.25 -0.15 -0.36 0.29 0.11 0.31 -0.04 0.01 0.03 14 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 0.05 -0.03 0.02 15 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 16 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 17 1 -0.25 0.14 -0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 18 8 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0065 1193.3510 1223.1783 Red. masses -- 1.3487 1.0583 17.7474 Frc consts -- 1.0785 0.8880 15.6446 IR Inten -- 11.2449 1.5612 220.8221 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 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 8 1 -0.24 0.51 0.12 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 10 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 12 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 13 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 16 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 17 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.7956 1304.6944 1314.1098 Red. masses -- 1.3218 1.1456 1.1767 Frc consts -- 1.2538 1.1490 1.1973 IR Inten -- 0.0138 13.4120 56.0592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.01 -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 1 -0.61 -0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 0.09 8 1 -0.05 0.07 0.02 -0.10 0.20 0.05 -0.04 0.03 0.02 9 1 0.05 0.07 -0.02 0.10 0.20 -0.05 -0.05 -0.03 0.02 10 1 0.61 -0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 13 1 0.07 -0.01 0.00 -0.44 0.01 0.28 -0.38 0.01 0.26 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 -0.19 0.45 0.00 15 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 16 1 0.05 0.12 0.00 0.15 0.39 -0.02 -0.19 -0.45 0.00 17 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 -0.38 -0.01 0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7733 1381.9271 1449.2936 Red. masses -- 2.0053 1.9510 6.6479 Frc consts -- 2.1685 2.1952 8.2272 IR Inten -- 0.1097 1.9034 28.9185 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 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 9 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 10 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 13 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 16 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 17 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3208 1640.6453 1651.9125 Red. masses -- 7.0145 9.5786 9.8627 Frc consts -- 9.7038 15.1909 15.8570 IR Inten -- 73.4107 3.5692 2.3346 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 -0.15 -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 -0.17 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 -0.06 -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 0.00 -0.29 -0.21 0.14 7 1 0.24 0.04 -0.09 -0.09 0.04 0.03 -0.04 0.18 0.01 8 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 9 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 10 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 11 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 13 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 6 -0.17 -0.19 0.11 -0.30 -0.19 0.11 0.13 0.08 -0.05 16 1 -0.23 0.21 -0.14 -0.18 0.12 0.07 0.08 -0.04 -0.04 17 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2125 2698.7152 2702.1118 Red. masses -- 9.5878 1.0940 1.0952 Frc consts -- 16.8914 4.6942 4.7116 IR Inten -- 0.4897 17.2839 90.0314 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 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 13 1 -0.01 -0.02 0.00 0.07 -0.37 0.07 -0.07 0.38 -0.07 14 1 0.01 0.00 0.02 -0.40 -0.15 0.43 0.38 0.14 -0.41 15 6 -0.02 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 16 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.39 -0.14 -0.42 17 1 0.01 -0.02 0.00 -0.07 -0.36 -0.06 -0.07 -0.39 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0300 2748.4146 2753.7067 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7449 4.7574 4.7877 IR Inten -- 43.4718 53.1771 59.2166 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 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 0.42 -0.24 -0.21 -0.32 0.19 0.16 -0.36 0.20 0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 17 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0227 2761.6518 2770.5908 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.6212 249.3554 21.2250 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 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 8 1 0.09 0.05 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 9 1 -0.11 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 10 1 0.00 0.16 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.04 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 13 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 -0.06 0.51 -0.12 14 1 -0.23 -0.11 0.26 0.10 0.05 -0.12 -0.23 -0.11 0.26 15 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 16 1 0.22 -0.11 -0.25 0.11 -0.05 -0.13 -0.23 0.11 0.26 17 1 0.07 0.55 0.12 0.03 0.24 0.05 -0.06 -0.52 -0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.120602573.635732756.14838 X 0.99977 0.00001 -0.02128 Y -0.00001 1.00000 0.00010 Z 0.02128 -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) 0.09622 0.03365 0.03143 Rotational constants (GHZ): 2.00500 0.70124 0.65481 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.0 (Joules/Mol) 82.55401 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.97 111.90 141.01 215.77 237.91 (Kelvin) 327.60 347.44 414.01 527.06 590.16 636.76 646.46 699.75 803.35 1019.03 1049.49 1066.54 1169.74 1180.70 1236.66 1286.72 1358.95 1375.32 1376.44 1404.55 1418.14 1474.92 1509.44 1587.66 1676.18 1716.96 1759.88 1825.51 1877.16 1890.71 1949.21 1988.28 2085.21 2204.67 2360.52 2376.73 2487.95 3882.84 3887.73 3948.04 3954.35 3961.96 3972.49 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095062 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.332 100.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.272 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.946 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.696 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 0.188242D-43 -43.725282 -100.681184 Total V=0 0.612569D+17 16.787155 38.653854 Vib (Bot) 0.243098D-57 -57.614218 -132.661640 Vib (Bot) 1 0.279872D+01 0.446960 1.029164 Vib (Bot) 2 0.264897D+01 0.423077 0.974170 Vib (Bot) 3 0.209488D+01 0.321160 0.739498 Vib (Bot) 4 0.135212D+01 0.131015 0.301673 Vib (Bot) 5 0.122054D+01 0.086553 0.199296 Vib (Bot) 6 0.865892D+00 -0.062536 -0.143995 Vib (Bot) 7 0.811423D+00 -0.090753 -0.208966 Vib (Bot) 8 0.665386D+00 -0.176927 -0.407389 Vib (Bot) 9 0.498226D+00 -0.302574 -0.696702 Vib (Bot) 10 0.431267D+00 -0.365254 -0.841029 Vib (Bot) 11 0.389807D+00 -0.409150 -0.942102 Vib (Bot) 12 0.381879D+00 -0.418074 -0.962652 Vib (Bot) 13 0.342003D+00 -0.465970 -1.072935 Vib (Bot) 14 0.278803D+00 -0.554702 -1.277248 Vib (V=0) 0.791078D+03 2.898220 6.673397 Vib (V=0) 1 0.334304D+01 0.524141 1.206880 Vib (V=0) 2 0.319574D+01 0.504572 1.161819 Vib (V=0) 3 0.265373D+01 0.423856 0.975965 Vib (V=0) 4 0.194160D+01 0.288161 0.663515 Vib (V=0) 5 0.181899D+01 0.259830 0.598280 Vib (V=0) 6 0.149988D+01 0.176058 0.405388 Vib (V=0) 7 0.145310D+01 0.162297 0.373702 Vib (V=0) 8 0.133231D+01 0.124605 0.286913 Vib (V=0) 9 0.120585D+01 0.081295 0.187188 Vib (V=0) 10 0.116030D+01 0.064569 0.148675 Vib (V=0) 11 0.113400D+01 0.054611 0.125747 Vib (V=0) 12 0.112915D+01 0.052752 0.121466 Vib (V=0) 13 0.110578D+01 0.043668 0.100549 Vib (V=0) 14 0.107248D+01 0.030388 0.069972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904527D+06 5.956422 13.715168 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076265 -0.000056066 0.000037467 2 6 0.000054722 0.000011339 -0.000016888 3 6 0.000010300 0.000009470 -0.000003015 4 6 0.000004287 0.000009283 -0.000012613 5 6 0.000016811 -0.000000788 -0.000004978 6 6 -0.000022489 -0.000005803 -0.000013495 7 1 0.000002107 0.000001422 0.000004405 8 1 0.000002422 0.000001062 0.000004475 9 1 -0.000000738 -0.000000810 -0.000004389 10 1 0.000002589 -0.000002382 0.000009547 11 16 0.000005310 0.000000767 -0.000036397 12 6 -0.000047723 -0.000052132 0.000030354 13 1 -0.000006866 0.000000773 -0.000004719 14 1 -0.000006970 0.000026068 0.000019725 15 6 0.000063951 0.000041370 -0.000016561 16 1 0.000004478 0.000012373 -0.000003243 17 1 0.000000134 0.000001644 0.000008795 18 8 -0.000007169 -0.000000045 0.000003327 19 8 0.000001107 0.000002457 -0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076265 RMS 0.000023062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076479 RMS 0.000011881 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 --- -0.04201 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 0.03195 0.03767 0.04070 0.04336 Eigenvalues --- 0.04551 0.04987 0.05001 0.05697 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12201 0.12764 Eigenvalues --- 0.14794 0.14943 0.16007 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27392 0.27709 Eigenvalues --- 0.27990 0.31688 0.35715 0.39205 0.42876 Eigenvalues --- 0.49759 0.52289 0.57010 0.60773 0.63727 Eigenvalues --- 0.70464 Eigenvectors required to have negative eigenvalues: R13 R14 D21 D10 D24 1 -0.56807 -0.56797 -0.24222 0.24209 -0.19984 D13 A19 A34 A29 R5 1 0.19975 0.12037 0.10368 0.10368 0.09802 Angle between quadratic step and forces= 65.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051831 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00000 0.00000 -0.00004 -0.00004 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59687 0.00008 0.00000 0.00016 0.00016 2.59703 R4 2.75387 -0.00002 0.00000 0.00004 0.00004 2.75391 R5 2.59717 -0.00004 0.00000 -0.00014 -0.00014 2.59703 R6 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 -0.00001 0.00000 -0.00002 -0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00002 0.00000 -0.00004 -0.00004 2.56041 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 4.47392 -0.00001 0.00000 0.00092 0.00092 4.47484 R14 4.47545 -0.00001 0.00000 -0.00062 -0.00062 4.47484 R15 2.69085 0.00001 0.00000 0.00000 0.00000 2.69085 R16 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R17 2.04852 0.00000 0.00000 -0.00005 -0.00005 2.04847 R18 2.05204 -0.00001 0.00000 -0.00001 -0.00001 2.05203 R19 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R20 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 A1 2.05904 0.00001 0.00000 0.00006 0.00006 2.05910 A2 2.09105 -0.00001 0.00000 0.00010 0.00010 2.09115 A3 2.11861 0.00001 0.00000 -0.00010 -0.00010 2.11851 A4 2.05918 -0.00001 0.00000 -0.00008 -0.00008 2.05910 A5 2.09082 0.00003 0.00000 0.00033 0.00033 2.09115 A6 2.11872 -0.00002 0.00000 -0.00020 -0.00020 2.11851 A7 2.11900 0.00000 0.00000 0.00004 0.00004 2.11904 A8 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04453 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10478 0.00000 0.00000 -0.00002 -0.00002 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12271 0.00000 0.00000 0.00002 0.00002 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 1.27879 0.00002 0.00000 0.00021 0.00021 1.27900 A20 1.98248 -0.00002 0.00000 -0.00006 -0.00006 1.98242 A21 1.86932 0.00001 0.00000 0.00009 0.00009 1.86940 A22 1.98261 -0.00001 0.00000 -0.00020 -0.00020 1.98242 A23 1.86951 0.00000 0.00000 -0.00011 -0.00011 1.86940 A24 2.24408 0.00001 0.00000 0.00011 0.00011 2.24419 A25 1.59453 0.00000 0.00000 -0.00013 -0.00013 1.59440 A26 2.11509 0.00000 0.00000 0.00012 0.00012 2.11521 A27 2.16708 -0.00001 0.00000 -0.00019 -0.00019 2.16689 A28 1.97731 0.00001 0.00000 0.00058 0.00058 1.97789 A29 1.44705 -0.00002 0.00000 -0.00091 -0.00091 1.44614 A30 1.95071 0.00001 0.00000 0.00020 0.00020 1.95092 A31 1.59421 -0.00001 0.00000 0.00020 0.00020 1.59440 A32 2.16679 0.00000 0.00000 0.00010 0.00010 2.16689 A33 2.11535 0.00001 0.00000 -0.00014 -0.00014 2.11521 A34 1.44599 0.00000 0.00000 0.00015 0.00015 1.44614 A35 1.97807 0.00001 0.00000 -0.00018 -0.00018 1.97789 A36 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 D1 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D2 -2.96203 0.00000 0.00000 -0.00041 -0.00041 -2.96244 D3 2.96227 0.00000 0.00000 0.00017 0.00017 2.96244 D4 0.00005 0.00001 0.00000 -0.00005 -0.00005 0.00000 D5 -0.02515 0.00000 0.00000 -0.00019 -0.00019 -0.02534 D6 3.13369 0.00000 0.00000 -0.00029 -0.00029 3.13341 D7 -2.98426 0.00000 0.00000 -0.00057 -0.00057 -2.98483 D8 0.17458 -0.00001 0.00000 -0.00067 -0.00067 0.17392 D9 -0.79337 0.00001 0.00000 0.00015 0.00015 -0.79322 D10 0.64244 0.00000 0.00000 0.00046 0.00046 0.64290 D11 -2.86186 0.00001 0.00000 0.00028 0.00029 -2.86157 D12 2.16244 0.00001 0.00000 0.00053 0.00053 2.16298 D13 -2.68493 0.00001 0.00000 0.00085 0.00085 -2.68408 D14 0.09396 0.00001 0.00000 0.00067 0.00067 0.09463 D15 0.02494 0.00000 0.00000 0.00041 0.00041 0.02534 D16 -3.13382 0.00000 0.00000 0.00042 0.00042 -3.13341 D17 2.98414 0.00001 0.00000 0.00069 0.00069 2.98483 D18 -0.17462 0.00001 0.00000 0.00070 0.00070 -0.17392 D19 0.79366 -0.00002 0.00000 -0.00044 -0.00044 0.79322 D20 2.86135 0.00000 0.00000 0.00022 0.00022 2.86157 D21 -0.64364 0.00001 0.00000 0.00074 0.00074 -0.64290 D22 -2.16229 -0.00001 0.00000 -0.00068 -0.00068 -2.16298 D23 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D24 2.68359 0.00001 0.00000 0.00049 0.00049 2.68408 D25 -0.02575 0.00000 0.00000 -0.00025 -0.00025 -0.02600 D26 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12068 D27 3.13375 0.00000 0.00000 -0.00026 -0.00026 3.13348 D28 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D29 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D30 -3.13659 0.00000 0.00000 -0.00010 -0.00010 -3.13670 D31 3.13706 0.00000 0.00000 -0.00036 -0.00036 3.13670 D32 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D33 0.02564 0.00000 0.00000 0.00036 0.00036 0.02600 D34 -3.13394 0.00000 0.00000 0.00046 0.00046 -3.13348 D35 -3.12100 0.00000 0.00000 0.00032 0.00032 -3.12068 D36 0.00260 0.00000 0.00000 0.00042 0.00042 0.00302 D37 -0.88014 0.00001 0.00000 0.00041 0.00041 -0.87973 D38 -3.06248 0.00000 0.00000 0.00015 0.00015 -3.06233 D39 1.28880 -0.00001 0.00000 0.00028 0.00028 1.28908 D40 1.02148 0.00001 0.00000 0.00027 0.00027 1.02176 D41 -1.16086 0.00000 0.00000 0.00001 0.00001 -1.16084 D42 -3.09276 -0.00001 0.00000 0.00015 0.00015 -3.09261 D43 -2.68201 0.00001 0.00000 0.00049 0.00049 -2.68152 D44 1.41884 0.00000 0.00000 0.00023 0.00023 1.41907 D45 -0.51307 -0.00001 0.00000 0.00037 0.00037 -0.51270 D46 0.88013 -0.00002 0.00000 -0.00040 -0.00040 0.87973 D47 -1.28862 -0.00002 0.00000 -0.00047 -0.00047 -1.28908 D48 3.06285 -0.00001 0.00000 -0.00052 -0.00052 3.06233 D49 -1.02132 -0.00001 0.00000 -0.00044 -0.00044 -1.02176 D50 3.09312 0.00000 0.00000 -0.00051 -0.00051 3.09261 D51 1.16140 0.00000 0.00000 -0.00056 -0.00056 1.16084 D52 2.68174 0.00000 0.00000 -0.00023 -0.00023 2.68151 D53 0.51299 0.00000 0.00000 -0.00030 -0.00030 0.51270 D54 -1.41873 0.00000 0.00000 -0.00034 -0.00034 -1.41907 Item Value Threshold Converged? 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0301,-0.00000429,-0.00000928,0.00001261,-0.00001681,0.00000079,0.00000 498,0.00002249,0.00000580,0.00001350,-0.00000211,-0.00000142,-0.000004 41,-0.00000242,-0.00000106,-0.00000448,0.00000074,0.00000081,0.0000043 9,-0.00000259,0.00000238,-0.00000955,-0.00000531,-0.00000077,0.0000364 0,0.00004772,0.00005213,-0.00003035,0.00000687,-0.00000077,0.00000472, 0.00000697,-0.00002607,-0.00001972,-0.00006395,-0.00004137,0.00001656, -0.00000448,-0.00001237,0.00000324,-0.00000013,-0.00000164,-0.00000880 ,0.00000717,0.00000005,-0.00000333,-0.00000111,-0.00000246,0.00000180| ||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:24:16 2017.