Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8612. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da2_exo_optimisedproduct.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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 -1.41805 0.43278 0. C -1.71898 1.85687 -0.33001 C -0.62139 0.45002 -2.27534 C -0.8385 -0.28977 -0.97197 H -1.67228 0.06298 0.9858 H -0.54809 -1.32721 -0.90373 C -0.49765 2.53621 -0.90136 C 0.13599 1.74315 -1.98428 H -0.18384 -0.16264 -3.08882 H -2.17881 2.42198 0.50009 O -1.9285 0.79398 -2.78448 O -3.01412 3.12575 -2.31848 S -2.90106 1.77392 -1.78916 C -0.07516 3.73046 -0.47842 C 1.23617 2.08558 -2.65534 H 1.78714 2.99821 -2.46975 H 1.66349 1.48704 -3.44765 H 0.78118 4.24092 -0.89567 H -0.56246 4.29467 0.30299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,4) 1.3426 estimate D2E/DX2 ! ! R3 R(1,5) 1.0831 estimate D2E/DX2 ! ! R4 R(2,7) 1.5098 estimate D2E/DX2 ! ! R5 R(2,10) 1.1045 estimate D2E/DX2 ! ! R6 R(2,13) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,8) 1.5266 estimate D2E/DX2 ! ! R9 R(3,9) 1.1084 estimate D2E/DX2 ! ! R10 R(3,11) 1.4443 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(7,8) 1.4843 estimate D2E/DX2 ! ! R13 R(7,14) 1.3355 estimate D2E/DX2 ! ! R14 R(8,15) 1.3334 estimate D2E/DX2 ! ! R15 R(11,13) 1.702 estimate D2E/DX2 ! ! R16 R(12,13) 1.4562 estimate D2E/DX2 ! ! R17 R(14,18) 1.0807 estimate D2E/DX2 ! ! R18 R(14,19) 1.08 estimate D2E/DX2 ! ! R19 R(15,16) 1.0821 estimate D2E/DX2 ! ! R20 R(15,17) 1.081 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1333 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.665 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2011 estimate D2E/DX2 ! ! A4 A(1,2,7) 110.4813 estimate D2E/DX2 ! ! A5 A(1,2,10) 113.952 estimate D2E/DX2 ! ! A6 A(1,2,13) 104.8526 estimate D2E/DX2 ! ! A7 A(7,2,10) 113.0155 estimate D2E/DX2 ! ! A8 A(7,2,13) 103.5798 estimate D2E/DX2 ! ! A9 A(10,2,13) 110.1318 estimate D2E/DX2 ! ! A10 A(4,3,8) 108.7136 estimate D2E/DX2 ! ! A11 A(4,3,9) 114.7241 estimate D2E/DX2 ! ! A12 A(4,3,11) 106.8579 estimate D2E/DX2 ! ! A13 A(8,3,9) 114.3486 estimate D2E/DX2 ! ! A14 A(8,3,11) 108.3285 estimate D2E/DX2 ! ! A15 A(9,3,11) 103.3076 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.9645 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.984 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0348 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.3958 estimate D2E/DX2 ! ! A20 A(2,7,14) 122.5755 estimate D2E/DX2 ! ! A21 A(8,7,14) 125.0145 estimate D2E/DX2 ! ! A22 A(3,8,7) 112.3273 estimate D2E/DX2 ! ! A23 A(3,8,15) 122.0676 estimate D2E/DX2 ! ! A24 A(7,8,15) 125.6046 estimate D2E/DX2 ! ! A25 A(3,11,13) 116.6224 estimate D2E/DX2 ! ! A26 A(2,13,11) 96.8929 estimate D2E/DX2 ! ! A27 A(2,13,12) 106.8598 estimate D2E/DX2 ! ! A28 A(11,13,12) 111.4875 estimate D2E/DX2 ! ! A29 A(7,14,18) 123.4191 estimate D2E/DX2 ! ! A30 A(7,14,19) 123.6109 estimate D2E/DX2 ! ! A31 A(18,14,19) 112.9617 estimate D2E/DX2 ! ! A32 A(8,15,16) 123.3935 estimate D2E/DX2 ! ! A33 A(8,15,17) 123.5609 estimate D2E/DX2 ! ! A34 A(16,15,17) 113.0422 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -50.4879 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -178.9952 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 60.5116 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 129.2488 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 0.7415 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -119.7517 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -1.9064 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.6047 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 178.3764 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.1126 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 49.0305 estimate D2E/DX2 ! ! D12 D(1,2,7,14) -132.2764 estimate D2E/DX2 ! ! D13 D(10,2,7,8) 178.0446 estimate D2E/DX2 ! ! D14 D(10,2,7,14) -3.2623 estimate D2E/DX2 ! ! D15 D(13,2,7,8) -62.7913 estimate D2E/DX2 ! ! D16 D(13,2,7,14) 115.9018 estimate D2E/DX2 ! ! D17 D(1,2,13,11) -53.8518 estimate D2E/DX2 ! ! D18 D(1,2,13,12) -168.8237 estimate D2E/DX2 ! ! D19 D(7,2,13,11) 62.0267 estimate D2E/DX2 ! ! D20 D(7,2,13,12) -52.9451 estimate D2E/DX2 ! ! D21 D(10,2,13,11) -176.8457 estimate D2E/DX2 ! ! D22 D(10,2,13,12) 68.1825 estimate D2E/DX2 ! ! D23 D(8,3,4,1) 53.134 estimate D2E/DX2 ! ! D24 D(8,3,4,6) -128.2645 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -177.4306 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 1.171 estimate D2E/DX2 ! ! D27 D(11,3,4,1) -63.5824 estimate D2E/DX2 ! ! D28 D(11,3,4,6) 115.0192 estimate D2E/DX2 ! ! D29 D(4,3,8,7) -51.1135 estimate D2E/DX2 ! ! D30 D(4,3,8,15) 129.134 estimate D2E/DX2 ! ! D31 D(9,3,8,7) 179.2433 estimate D2E/DX2 ! ! D32 D(9,3,8,15) -0.5091 estimate D2E/DX2 ! ! D33 D(11,3,8,7) 64.6568 estimate D2E/DX2 ! ! D34 D(11,3,8,15) -115.0956 estimate D2E/DX2 ! ! D35 D(4,3,11,13) 59.5234 estimate D2E/DX2 ! ! D36 D(8,3,11,13) -57.4478 estimate D2E/DX2 ! ! D37 D(9,3,11,13) -179.0932 estimate D2E/DX2 ! ! D38 D(2,7,8,3) 1.2814 estimate D2E/DX2 ! ! D39 D(2,7,8,15) -178.9766 estimate D2E/DX2 ! ! D40 D(14,7,8,3) -177.3739 estimate D2E/DX2 ! ! D41 D(14,7,8,15) 2.368 estimate D2E/DX2 ! ! D42 D(2,7,14,18) -178.3039 estimate D2E/DX2 ! ! D43 D(2,7,14,19) 0.5737 estimate D2E/DX2 ! ! D44 D(8,7,14,18) 0.2207 estimate D2E/DX2 ! ! D45 D(8,7,14,19) 179.0983 estimate D2E/DX2 ! ! D46 D(3,8,15,16) 179.737 estimate D2E/DX2 ! ! D47 D(3,8,15,17) 0.4587 estimate D2E/DX2 ! ! D48 D(7,8,15,16) 0.0187 estimate D2E/DX2 ! ! D49 D(7,8,15,17) -179.2596 estimate D2E/DX2 ! ! D50 D(3,11,13,2) -3.3188 estimate D2E/DX2 ! ! D51 D(3,11,13,12) 107.8768 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418048 0.432781 0.000000 2 6 0 -1.718978 1.856870 -0.330009 3 6 0 -0.621392 0.450016 -2.275342 4 6 0 -0.838497 -0.289771 -0.971971 5 1 0 -1.672276 0.062982 0.985803 6 1 0 -0.548089 -1.327212 -0.903729 7 6 0 -0.497651 2.536215 -0.901361 8 6 0 0.135988 1.743155 -1.984278 9 1 0 -0.183836 -0.162644 -3.088825 10 1 0 -2.178814 2.421978 0.500087 11 8 0 -1.928499 0.793983 -2.784480 12 8 0 -3.014125 3.125753 -2.318482 13 16 0 -2.901062 1.773917 -1.789164 14 6 0 -0.075161 3.730465 -0.478417 15 6 0 1.236171 2.085582 -2.655339 16 1 0 1.787136 2.998211 -2.469747 17 1 0 1.663494 1.487042 -3.447647 18 1 0 0.781177 4.240917 -0.895667 19 1 0 -0.562463 4.294672 0.302988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492479 0.000000 3 C 2.410838 2.639745 0.000000 4 C 1.342642 2.407370 1.514330 0.000000 5 H 1.083139 2.225214 3.448075 2.156966 0.000000 6 H 2.161280 3.440714 2.246160 1.079480 2.601301 7 C 2.466580 1.509832 2.501072 2.847342 3.325359 8 C 2.840681 2.488059 1.526614 2.471270 3.861888 9 H 3.379149 3.747821 1.108405 2.219417 4.343841 10 H 2.187637 1.104471 3.743956 3.364073 2.461171 11 O 2.853832 2.682919 1.444321 2.376513 3.849032 12 O 3.895500 2.691003 3.589791 4.267582 4.701002 13 S 2.683111 1.879717 2.680667 3.029981 3.483914 14 C 3.592624 2.496902 3.780034 4.121720 4.259712 15 C 4.102128 3.767277 2.504000 3.574951 5.080147 16 H 4.791063 4.263094 3.511709 4.466330 5.702975 17 H 4.742746 4.614928 2.769553 3.942841 5.728070 18 H 4.487840 3.500632 4.271023 4.812099 5.197548 19 H 3.967119 2.771478 4.629540 4.766428 4.427767 6 7 8 9 10 6 H 0.000000 7 C 3.863757 0.000000 8 C 3.326064 1.484302 0.000000 9 H 2.502707 3.488168 2.225844 0.000000 10 H 4.322776 2.191670 3.462828 4.851855 0.000000 11 O 3.153129 2.937488 2.409016 2.012861 3.674426 12 O 5.283158 2.947614 3.456368 4.406531 3.022809 13 S 3.992177 2.673140 3.043467 3.580880 2.486422 14 C 5.097514 1.335520 2.502319 4.688533 2.663637 15 C 4.230707 2.507119 1.333410 2.694225 4.661759 16 H 5.158970 2.809542 2.130055 3.776108 4.988058 17 H 4.391201 3.500698 2.130802 2.502568 5.587669 18 H 5.724602 2.131066 2.800028 5.013237 3.744091 19 H 5.749952 2.132329 3.497093 5.613860 2.481617 11 12 13 14 15 11 O 0.000000 12 O 2.613980 0.000000 13 S 1.702000 1.456167 0.000000 14 C 4.168419 3.519805 3.678567 0.000000 15 C 3.420532 4.388672 4.238407 3.027246 0.000000 16 H 4.331700 4.805336 4.892984 2.823073 1.082081 17 H 3.717867 5.083356 4.864980 4.107578 1.081021 18 H 4.774025 4.203845 4.521428 1.080728 2.819385 19 H 4.863470 3.774801 4.024966 1.079994 4.106928 16 17 18 19 16 H 0.000000 17 H 1.804219 0.000000 18 H 2.243658 3.856801 0.000000 19 H 3.858690 5.186997 1.801397 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 -0.345573 -1.012033 1.692764 2 6 0 -0.470644 0.379415 1.167670 3 6 0 0.485672 -1.394066 -0.537756 4 6 0 0.160854 -1.921031 0.844270 5 1 0 -0.658221 -1.213540 2.710033 6 1 0 0.325535 -2.966135 1.058549 7 6 0 0.831787 0.830601 0.551475 8 6 0 1.385454 -0.168992 -0.395847 9 1 0 0.861430 -2.157194 -1.248392 10 1 0 -0.874418 1.100548 1.900330 11 8 0 -0.762930 -0.974367 -1.130133 12 8 0 -1.573290 1.508031 -1.012213 13 16 0 -1.629562 0.236193 -0.305332 14 6 0 1.385176 2.014612 0.826231 15 6 0 2.529496 -0.048961 -1.070191 16 1 0 3.181177 0.811064 -0.989146 17 1 0 2.896406 -0.794156 -1.762050 18 1 0 2.302690 2.362299 0.373180 19 1 0 0.954844 2.731428 1.509881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576955 1.1251507 0.9671706 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 352.8820880753 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) = -0.323429790477E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03867 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13554 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095525 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413738 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850358 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835788 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.914718 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.045755 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851040 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821063 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572439 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652833 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822883 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357932 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.313025 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839247 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843089 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839194 Mulliken charges: 1 1 C -0.095525 2 C -0.413738 3 C 0.156448 4 C -0.250492 5 H 0.149642 6 H 0.164212 7 C 0.085282 8 C -0.045755 9 H 0.148960 10 H 0.178937 11 O -0.572439 12 O -0.652833 13 S 1.177117 14 C -0.357932 15 C -0.313025 16 H 0.160753 17 H 0.156911 18 H 0.162671 19 H 0.160806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054117 2 C -0.234801 3 C 0.305409 4 C -0.086280 7 C 0.085282 8 C -0.045755 11 O -0.572439 12 O -0.652833 13 S 1.177117 14 C -0.034455 15 C 0.004639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7533 Y= -1.5057 Z= 3.4682 Tot= 3.8553 N-N= 3.528820880753D+02 E-N=-6.338388994858D+02 KE=-3.453724358304D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048129 0.000064550 -0.000012238 2 6 -0.000000855 0.000053723 -0.000031097 3 6 -0.000048297 0.000050310 -0.000032386 4 6 0.000051001 0.000073146 -0.000033777 5 1 0.000011988 0.000014276 -0.000013338 6 1 0.000006511 0.000018784 -0.000004693 7 6 0.000096374 0.000229011 0.000067637 8 6 0.000090291 0.000108563 -0.000089218 9 1 -0.000009671 0.000010191 -0.000000031 10 1 -0.000000452 0.000004390 -0.000004255 11 8 -0.000064516 -0.000058195 0.000045115 12 8 -0.000087518 -0.000264362 -0.000145601 13 16 -0.000144012 0.000098535 0.000003489 14 6 0.000102371 -0.000253567 0.000107778 15 6 -0.000052193 -0.000030662 0.000108374 16 1 -0.000023477 -0.000039975 0.000009953 17 1 -0.000001700 -0.000000334 0.000010576 18 1 -0.000000135 -0.000034508 0.000021573 19 1 0.000026160 -0.000043878 -0.000007861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264362 RMS 0.000080367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337578 RMS 0.000100330 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08017 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28593 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33193 0.33869 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58708 Eigenvalues --- 0.93238 RFO step: Lambda=-1.69646531D-05 EMin= 8.59044723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00604968 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82038 -0.00009 0.00000 -0.00025 -0.00025 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55215 0.00027 0.00000 0.00135 0.00135 3.55350 R7 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86156 R8 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R9 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R10 2.72937 0.00002 0.00000 -0.00013 -0.00013 2.72924 R11 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R12 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R13 2.52377 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R14 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R15 3.21631 -0.00001 0.00000 -0.00034 -0.00034 3.21598 R16 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R17 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R18 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R19 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R20 2.04283 -0.00001 0.00000 -0.00002 -0.00002 2.04281 A1 2.02691 0.00003 0.00000 -0.00017 -0.00017 2.02674 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A4 1.92826 -0.00016 0.00000 -0.00226 -0.00226 1.92600 A5 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98858 A6 1.83002 -0.00013 0.00000 -0.00086 -0.00086 1.82916 A7 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.80781 0.00029 0.00000 0.00345 0.00345 1.81126 A9 1.92216 0.00002 0.00000 0.00031 0.00031 1.92247 A10 1.89741 -0.00014 0.00000 -0.00073 -0.00073 1.89668 A11 2.00231 0.00003 0.00000 -0.00001 -0.00001 2.00230 A12 1.86502 -0.00012 0.00000 -0.00037 -0.00037 1.86465 A13 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99569 A14 1.89069 0.00027 0.00000 0.00150 0.00150 1.89219 A15 1.80306 -0.00003 0.00000 -0.00017 -0.00017 1.80289 A16 2.00651 0.00002 0.00000 0.00012 0.00012 2.00663 A17 2.19884 0.00000 0.00000 -0.00002 -0.00002 2.19882 A18 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A19 1.96168 -0.00001 0.00000 -0.00006 -0.00007 1.96161 A20 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A21 2.18191 -0.00003 0.00000 -0.00002 -0.00003 2.18188 A22 1.96048 0.00001 0.00000 0.00009 0.00008 1.96056 A23 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A24 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A25 2.03544 0.00006 0.00000 -0.00010 -0.00010 2.03535 A26 1.69110 -0.00008 0.00000 -0.00001 -0.00001 1.69109 A27 1.86506 0.00034 0.00000 0.00239 0.00239 1.86744 A28 1.94582 -0.00015 0.00000 -0.00081 -0.00081 1.94501 A29 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A30 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A31 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A32 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A33 2.15655 0.00000 0.00000 0.00003 0.00003 2.15658 A34 1.97296 0.00001 0.00000 0.00007 0.00007 1.97302 D1 -0.88118 -0.00012 0.00000 -0.00145 -0.00145 -0.88263 D2 -3.12406 0.00003 0.00000 0.00079 0.00079 -3.12327 D3 1.05613 0.00008 0.00000 0.00112 0.00112 1.05725 D4 2.25582 -0.00013 0.00000 -0.00242 -0.00242 2.25339 D5 0.01294 0.00003 0.00000 -0.00019 -0.00019 0.01275 D6 -2.09006 0.00008 0.00000 0.00015 0.00015 -2.08991 D7 -0.03327 -0.00002 0.00000 -0.00142 -0.00141 -0.03469 D8 3.13469 -0.00001 0.00000 -0.00077 -0.00077 3.13392 D9 3.11326 -0.00001 0.00000 -0.00037 -0.00037 3.11289 D10 -0.00196 0.00000 0.00000 0.00027 0.00027 -0.00169 D11 0.85574 0.00014 0.00000 0.00538 0.00537 0.86112 D12 -2.30866 0.00017 0.00000 0.01265 0.01265 -2.29600 D13 3.10746 0.00002 0.00000 0.00307 0.00307 3.11053 D14 -0.05694 0.00006 0.00000 0.01035 0.01035 -0.04659 D15 -1.09592 0.00021 0.00000 0.00556 0.00557 -1.09035 D16 2.02287 0.00024 0.00000 0.01284 0.01284 2.03571 D17 -0.93989 -0.00003 0.00000 -0.00016 -0.00016 -0.94005 D18 -2.94653 0.00007 0.00000 0.00007 0.00007 -2.94646 D19 1.08257 -0.00014 0.00000 -0.00159 -0.00159 1.08098 D20 -0.92407 -0.00005 0.00000 -0.00136 -0.00136 -0.92543 D21 -3.08654 0.00000 0.00000 0.00050 0.00050 -3.08604 D22 1.19001 0.00010 0.00000 0.00072 0.00072 1.19073 D23 0.92736 0.00011 0.00000 0.00135 0.00135 0.92871 D24 -2.23864 0.00010 0.00000 0.00076 0.00076 -2.23788 D25 -3.09675 0.00001 0.00000 0.00060 0.00060 -3.09615 D26 0.02044 0.00000 0.00000 0.00001 0.00001 0.02045 D27 -1.10972 -0.00008 0.00000 0.00015 0.00015 -1.10957 D28 2.00746 -0.00009 0.00000 -0.00044 -0.00044 2.00702 D29 -0.89210 -0.00004 0.00000 0.00275 0.00275 -0.88935 D30 2.25381 -0.00008 0.00000 -0.00296 -0.00296 2.25085 D31 3.12839 0.00004 0.00000 0.00345 0.00345 3.13184 D32 -0.00888 0.00000 0.00000 -0.00225 -0.00225 -0.01114 D33 1.12847 -0.00011 0.00000 0.00273 0.00273 1.13121 D34 -2.00880 -0.00015 0.00000 -0.00298 -0.00298 -2.01177 D35 1.03888 0.00006 0.00000 0.00074 0.00074 1.03962 D36 -1.00265 0.00014 0.00000 0.00102 0.00102 -1.00163 D37 -3.12577 0.00002 0.00000 0.00047 0.00048 -3.12529 D38 0.02236 -0.00008 0.00000 -0.00562 -0.00562 0.01675 D39 -3.12373 -0.00003 0.00000 0.00033 0.00033 -3.12340 D40 -3.09576 -0.00011 0.00000 -0.01311 -0.01311 -3.10887 D41 0.04133 -0.00007 0.00000 -0.00716 -0.00716 0.03417 D42 -3.11199 -0.00005 0.00000 -0.00497 -0.00497 -3.11696 D43 0.01001 0.00000 0.00000 -0.00327 -0.00327 0.00675 D44 0.00385 -0.00001 0.00000 0.00325 0.00325 0.00710 D45 3.12586 0.00004 0.00000 0.00495 0.00495 3.13081 D46 3.13700 0.00003 0.00000 0.00361 0.00361 3.14061 D47 0.00801 0.00002 0.00000 0.00307 0.00307 0.01107 D48 0.00033 -0.00001 0.00000 -0.00289 -0.00289 -0.00256 D49 -3.12867 -0.00003 0.00000 -0.00343 -0.00343 -3.13210 D50 -0.05792 -0.00001 0.00000 -0.00064 -0.00064 -0.05856 D51 1.88281 0.00029 0.00000 0.00178 0.00178 1.88458 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.018501 0.001800 NO RMS Displacement 0.006049 0.001200 NO Predicted change in Energy=-8.492132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418005 0.436920 -0.000193 2 6 0 -1.721695 1.859564 -0.333302 3 6 0 -0.622046 0.450664 -2.275883 4 6 0 -0.836468 -0.286303 -0.970537 5 1 0 -1.671085 0.068873 0.986529 6 1 0 -0.543286 -1.322778 -0.899912 7 6 0 -0.499111 2.537923 -0.903290 8 6 0 0.133135 1.745808 -1.987626 9 1 0 -0.183374 -0.162950 -3.088024 10 1 0 -2.182374 2.425440 0.495801 11 8 0 -1.930518 0.789137 -2.785003 12 8 0 -3.023535 3.118130 -2.327818 13 16 0 -2.904857 1.769423 -1.792078 14 6 0 -0.069747 3.726747 -0.472675 15 6 0 1.234051 2.087449 -2.657623 16 1 0 1.785183 2.999832 -2.471698 17 1 0 1.662162 1.488248 -3.448988 18 1 0 0.790202 4.234336 -0.885877 19 1 0 -0.553554 4.288445 0.312618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492349 0.000000 3 C 2.410914 2.639668 0.000000 4 C 1.342686 2.407164 1.514273 0.000000 5 H 1.083110 2.225104 3.448126 2.157045 0.000000 6 H 2.161288 3.440493 2.246018 1.079456 2.601400 7 C 2.464582 1.509891 2.501155 2.845098 3.322822 8 C 2.840619 2.487996 1.526692 2.470643 3.861725 9 H 3.379180 3.747731 1.108390 2.219346 4.343847 10 H 2.187346 1.104470 3.743874 3.363801 2.460820 11 O 2.853401 2.683330 1.444253 2.376090 3.848446 12 O 3.896724 2.693858 3.589599 4.267978 4.702338 13 S 2.682750 1.880432 2.680376 3.029714 3.483492 14 C 3.586642 2.496944 3.780121 4.115859 4.251305 15 C 4.101168 3.767072 2.503974 3.573234 5.078809 16 H 4.789287 4.262762 3.511603 4.463767 5.700495 17 H 4.742036 4.614744 2.769542 3.941434 5.727038 18 H 4.481180 3.500644 4.271151 4.805142 5.187958 19 H 3.959718 2.771504 4.629642 4.759710 4.416765 6 7 8 9 10 6 H 0.000000 7 C 3.860956 0.000000 8 C 3.325190 1.484239 0.000000 9 H 2.502513 3.488190 2.225850 0.000000 10 H 4.322472 2.191685 3.462787 4.851759 0.000000 11 O 3.152486 2.940752 2.410331 2.012661 3.674860 12 O 5.283201 2.956119 3.458839 4.405668 3.026582 13 S 3.991827 2.677341 3.044371 3.580504 2.487315 14 C 5.089644 1.335322 2.502071 4.688571 2.663557 15 C 4.228253 2.506882 1.333277 2.694185 4.661574 16 H 5.155312 2.809139 2.129827 3.776012 4.987733 17 H 4.389038 3.500499 2.130690 2.502549 5.587499 18 H 5.714884 2.130832 2.799707 5.013324 3.743974 19 H 5.740745 2.132070 3.496808 5.613939 2.481411 11 12 13 14 15 11 O 0.000000 12 O 2.613027 0.000000 13 S 1.701822 1.456061 0.000000 14 C 4.175988 3.540739 3.689145 0.000000 15 C 3.422913 4.392961 4.240385 3.026745 0.000000 16 H 4.334947 4.812324 4.896148 2.822280 1.082016 17 H 3.719809 5.086187 4.866423 4.107168 1.081009 18 H 4.783136 4.227257 4.533262 1.080692 2.818724 19 H 4.872006 3.800309 4.037802 1.079934 4.106366 16 17 18 19 16 H 0.000000 17 H 1.804195 0.000000 18 H 2.242502 3.856274 0.000000 19 H 3.857801 5.186538 1.801388 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 -0.339581 -0.998631 1.699158 2 6 0 -0.463920 0.389702 1.166078 3 6 0 0.478159 -1.396730 -0.533626 4 6 0 0.160635 -1.913945 0.853706 5 1 0 -0.646893 -1.192934 2.719419 6 1 0 0.324582 -2.957943 1.073739 7 6 0 0.838630 0.831706 0.543367 8 6 0 1.382091 -0.173243 -0.404100 9 1 0 0.848119 -2.165257 -1.241456 10 1 0 -0.861729 1.116281 1.896616 11 8 0 -0.773431 -0.979142 -1.121000 12 8 0 -1.579850 1.504194 -1.017836 13 16 0 -1.632453 0.238781 -0.299451 14 6 0 1.404611 2.009272 0.819207 15 6 0 2.524025 -0.061706 -1.083199 16 1 0 3.180000 0.795533 -1.008386 17 1 0 2.885021 -0.811915 -1.772727 18 1 0 2.324654 2.348385 0.364875 19 1 0 0.983841 2.728395 1.506282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590720 1.1216427 0.9666724 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 352.8241342818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002486 -0.002408 0.001664 Ang= 0.44 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) = -0.323535376726E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 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 0.000095945 -0.000113904 0.000000873 2 6 -0.000141987 0.000210312 -0.000240496 3 6 -0.000058145 0.000081277 -0.000114758 4 6 -0.000033747 -0.000036666 0.000044771 5 1 0.000000835 -0.000010416 -0.000008199 6 1 0.000009068 0.000000377 0.000005665 7 6 -0.000049065 0.000002436 0.000070959 8 6 0.000009891 -0.000115981 0.000073441 9 1 0.000005423 0.000009762 -0.000019112 10 1 -0.000053776 0.000039658 -0.000083106 11 8 0.000069675 -0.000001744 0.000020343 12 8 0.000045747 -0.000236136 -0.000010738 13 16 0.000007156 0.000153677 0.000229077 14 6 0.000119237 -0.000049647 0.000151498 15 6 0.000033853 0.000004162 -0.000019644 16 1 -0.000018283 0.000020719 -0.000028438 17 1 -0.000010423 0.000010354 -0.000025914 18 1 -0.000017122 0.000018003 -0.000017016 19 1 -0.000014280 0.000013759 -0.000029206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240496 RMS 0.000083327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218504 RMS 0.000049509 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-8.49D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3661D-02 Trust test= 1.24D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00624 0.01204 0.01259 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07038 Eigenvalues --- 0.07717 0.08237 0.10419 0.11295 0.12095 Eigenvalues --- 0.13439 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18326 0.20706 0.22695 Eigenvalues --- 0.24997 0.25030 0.28307 0.28581 0.29781 Eigenvalues --- 0.31333 0.32101 0.32773 0.33196 0.34135 Eigenvalues --- 0.35618 0.35753 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37465 0.51661 0.58397 0.59011 Eigenvalues --- 0.93068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.69050566D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32570 -0.32570 Iteration 1 RMS(Cart)= 0.00499162 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00063 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85309 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55350 -0.00018 0.00044 -0.00115 -0.00071 3.55279 R7 2.86156 0.00003 -0.00003 0.00029 0.00026 2.86182 R8 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R9 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R10 2.72924 -0.00007 -0.00004 -0.00039 -0.00043 2.72881 R11 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03987 R12 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R13 2.52339 0.00005 -0.00012 0.00014 0.00002 2.52341 R14 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R15 3.21598 0.00002 -0.00011 -0.00009 -0.00020 3.21578 R16 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R17 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R18 2.04078 -0.00001 -0.00004 -0.00002 -0.00006 2.04072 R19 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R20 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 A1 2.02674 0.00002 -0.00006 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.92600 -0.00007 -0.00074 -0.00112 -0.00186 1.92414 A5 1.98858 0.00006 -0.00008 0.00074 0.00066 1.98924 A6 1.82916 -0.00006 -0.00028 -0.00016 -0.00044 1.82873 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.81126 0.00013 0.00112 0.00155 0.00267 1.81394 A9 1.92247 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A10 1.89668 -0.00002 -0.00024 0.00008 -0.00016 1.89653 A11 2.00230 0.00002 0.00000 0.00032 0.00031 2.00261 A12 1.86465 -0.00005 -0.00012 -0.00036 -0.00048 1.86418 A13 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A14 1.89219 0.00006 0.00049 0.00006 0.00055 1.89275 A15 1.80289 0.00001 -0.00006 -0.00011 -0.00017 1.80272 A16 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00657 A17 2.19882 0.00001 -0.00001 0.00002 0.00001 2.19883 A18 2.07744 0.00001 -0.00004 0.00006 0.00003 2.07747 A19 1.96161 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A20 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A21 2.18188 0.00002 -0.00001 0.00014 0.00012 2.18201 A22 1.96056 0.00002 0.00003 0.00020 0.00022 1.96079 A23 2.13051 -0.00002 0.00001 -0.00018 -0.00017 2.13034 A24 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A25 2.03535 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A26 1.69109 0.00002 0.00000 0.00023 0.00022 1.69131 A27 1.86744 0.00006 0.00078 0.00035 0.00113 1.86857 A28 1.94501 -0.00010 -0.00026 -0.00115 -0.00141 1.94360 A29 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A30 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A31 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A32 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A33 2.15658 0.00000 0.00001 0.00000 0.00001 2.15659 A34 1.97302 0.00000 0.00002 -0.00005 -0.00002 1.97300 D1 -0.88263 -0.00005 -0.00047 -0.00081 -0.00128 -0.88390 D2 -3.12327 -0.00002 0.00026 -0.00046 -0.00020 -3.12347 D3 1.05725 0.00003 0.00037 0.00042 0.00078 1.05803 D4 2.25339 -0.00004 -0.00079 -0.00094 -0.00173 2.25167 D5 0.01275 -0.00001 -0.00006 -0.00059 -0.00065 0.01210 D6 -2.08991 0.00004 0.00005 0.00028 0.00033 -2.08958 D7 -0.03469 0.00000 -0.00046 -0.00066 -0.00112 -0.03581 D8 3.13392 0.00001 -0.00025 -0.00041 -0.00066 3.13326 D9 3.11289 -0.00001 -0.00012 -0.00052 -0.00064 3.11225 D10 -0.00169 -0.00001 0.00009 -0.00026 -0.00017 -0.00187 D11 0.86112 0.00005 0.00175 0.00324 0.00499 0.86611 D12 -2.29600 0.00003 0.00412 0.00406 0.00818 -2.28783 D13 3.11053 0.00007 0.00100 0.00330 0.00430 3.11483 D14 -0.04659 0.00005 0.00337 0.00412 0.00749 -0.03910 D15 -1.09035 0.00009 0.00181 0.00311 0.00493 -1.08542 D16 2.03571 0.00007 0.00418 0.00393 0.00812 2.04383 D17 -0.94005 -0.00002 -0.00005 0.00043 0.00038 -0.93967 D18 -2.94646 0.00007 0.00002 0.00149 0.00151 -2.94495 D19 1.08098 -0.00006 -0.00052 -0.00023 -0.00076 1.08023 D20 -0.92543 0.00002 -0.00044 0.00082 0.00037 -0.92506 D21 -3.08604 -0.00003 0.00016 0.00018 0.00034 -3.08571 D22 1.19073 0.00005 0.00024 0.00123 0.00146 1.19220 D23 0.92871 0.00003 0.00044 0.00022 0.00066 0.92937 D24 -2.23788 0.00002 0.00025 -0.00001 0.00023 -2.23765 D25 -3.09615 0.00001 0.00020 0.00049 0.00068 -3.09546 D26 0.02045 0.00000 0.00000 0.00025 0.00026 0.02070 D27 -1.10957 -0.00001 0.00005 0.00030 0.00034 -1.10923 D28 2.00702 -0.00001 -0.00014 0.00006 -0.00008 2.00694 D29 -0.88935 -0.00002 0.00089 0.00220 0.00310 -0.88626 D30 2.25085 0.00001 -0.00096 0.00461 0.00364 2.25450 D31 3.13184 -0.00002 0.00113 0.00173 0.00286 3.13470 D32 -0.01114 0.00002 -0.00073 0.00414 0.00341 -0.00773 D33 1.13121 -0.00006 0.00089 0.00186 0.00275 1.13395 D34 -2.01177 -0.00003 -0.00097 0.00426 0.00329 -2.00848 D35 1.03962 0.00002 0.00024 0.00087 0.00111 1.04074 D36 -1.00163 0.00005 0.00033 0.00093 0.00126 -1.00037 D37 -3.12529 0.00002 0.00015 0.00101 0.00117 -3.12412 D38 0.01675 -0.00005 -0.00183 -0.00383 -0.00566 0.01109 D39 -3.12340 -0.00009 0.00011 -0.00634 -0.00623 -3.12963 D40 -3.10887 -0.00003 -0.00427 -0.00467 -0.00894 -3.11781 D41 0.03417 -0.00006 -0.00233 -0.00718 -0.00951 0.02466 D42 -3.11696 0.00004 -0.00162 0.00075 -0.00087 -3.11783 D43 0.00675 -0.00002 -0.00106 -0.00185 -0.00291 0.00384 D44 0.00710 0.00001 0.00106 0.00167 0.00273 0.00983 D45 3.13081 -0.00004 0.00161 -0.00092 0.00069 3.13150 D46 3.14061 -0.00005 0.00117 -0.00290 -0.00172 3.13889 D47 0.01107 0.00000 0.00100 -0.00028 0.00072 0.01179 D48 -0.00256 -0.00001 -0.00094 -0.00016 -0.00110 -0.00366 D49 -3.13210 0.00004 -0.00112 0.00246 0.00134 -3.13075 D50 -0.05856 0.00002 -0.00021 -0.00091 -0.00112 -0.05968 D51 1.88458 0.00007 0.00058 -0.00073 -0.00015 1.88443 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.016139 0.001800 NO RMS Displacement 0.004992 0.001200 NO Predicted change in Energy=-2.718981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419255 0.439239 0.000162 2 6 0 -1.723713 1.861386 -0.335645 3 6 0 -0.621247 0.450042 -2.274937 4 6 0 -0.835594 -0.284890 -0.968276 5 1 0 -1.673093 0.072472 0.987148 6 1 0 -0.541079 -1.320839 -0.895524 7 6 0 -0.498968 2.537999 -0.902803 8 6 0 0.132298 1.746523 -1.988344 9 1 0 -0.181431 -0.164271 -3.085958 10 1 0 -2.186343 2.428641 0.491372 11 8 0 -1.929908 0.785369 -2.785003 12 8 0 -3.024337 3.113586 -2.335812 13 16 0 -2.905385 1.767180 -1.794885 14 6 0 -0.064978 3.723147 -0.466703 15 6 0 1.230960 2.090069 -2.661116 16 1 0 1.780122 3.004113 -2.477589 17 1 0 1.657738 1.491942 -3.454033 18 1 0 0.797125 4.229151 -0.877336 19 1 0 -0.547834 4.284051 0.319701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492637 0.000000 3 C 2.411019 2.639731 0.000000 4 C 1.342719 2.407380 1.514409 0.000000 5 H 1.083095 2.225435 3.448209 2.157034 0.000000 6 H 2.161324 3.440733 2.246158 1.079455 2.601389 7 C 2.463142 1.509792 2.501454 2.843643 3.321040 8 C 2.840856 2.487847 1.526705 2.470626 3.862051 9 H 3.379433 3.747818 1.108409 2.219697 4.344110 10 H 2.188020 1.104428 3.743908 3.364274 2.461860 11 O 2.852668 2.683223 1.444024 2.375600 3.847506 12 O 3.896819 2.694494 3.587899 4.267363 4.702797 13 S 2.682202 1.880055 2.680036 3.029572 3.482857 14 C 3.582748 2.496944 3.780524 4.112150 4.245839 15 C 4.102594 3.766988 2.503895 3.574462 5.080753 16 H 4.791017 4.262700 3.511541 4.465147 5.702948 17 H 4.744210 4.614655 2.769403 3.943707 5.730045 18 H 4.477251 3.500623 4.271619 4.801104 5.182303 19 H 3.955257 2.771547 4.630028 4.755724 4.410113 6 7 8 9 10 6 H 0.000000 7 C 3.859074 0.000000 8 C 3.325116 1.484362 0.000000 9 H 2.502998 3.488446 2.225829 0.000000 10 H 4.323074 2.191556 3.462711 4.851819 0.000000 11 O 3.151998 2.943124 2.410638 2.012352 3.674334 12 O 5.282530 2.960119 3.457447 4.403314 3.027268 13 S 3.991824 2.679705 3.043907 3.580125 2.486267 14 C 5.084520 1.335330 2.502269 4.688930 2.663427 15 C 4.229862 2.506981 1.333306 2.693954 4.661627 16 H 5.157142 2.809175 2.129840 3.775773 4.987859 17 H 4.392322 3.500627 2.130733 2.502211 5.587538 18 H 5.709072 2.130845 2.799960 5.013754 3.743832 19 H 5.735120 2.132041 3.496955 5.614296 2.481276 11 12 13 14 15 11 O 0.000000 12 O 2.611540 0.000000 13 S 1.701717 1.455872 0.000000 14 C 4.181270 3.552878 3.695645 0.000000 15 C 3.421794 4.388731 4.238392 3.026853 0.000000 16 H 4.333780 4.807797 4.893881 2.822244 1.082006 17 H 3.717263 5.079564 4.863190 4.107330 1.081024 18 H 4.789106 4.239718 4.540020 1.080686 2.818821 19 H 4.877508 3.815076 4.045264 1.079905 4.106450 16 17 18 19 16 H 0.000000 17 H 1.804185 0.000000 18 H 2.242277 3.856466 0.000000 19 H 3.857778 5.186664 1.801341 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 -0.341184 -0.990548 1.702553 2 6 0 -0.460304 0.396747 1.164791 3 6 0 0.470235 -1.399878 -0.530620 4 6 0 0.153904 -1.910847 0.859445 5 1 0 -0.647451 -1.180077 2.724009 6 1 0 0.314221 -2.954678 1.082911 7 6 0 0.844852 0.829136 0.541029 8 6 0 1.379581 -0.179737 -0.407428 9 1 0 0.835271 -2.172247 -1.236853 10 1 0 -0.854062 1.127988 1.892804 11 8 0 -0.781218 -0.979811 -1.115952 12 8 0 -1.575530 1.506258 -1.022800 13 16 0 -1.632488 0.245328 -0.297285 14 6 0 1.421910 2.000718 0.819427 15 6 0 2.518343 -0.073702 -1.092761 16 1 0 3.177354 0.781684 -1.023787 17 1 0 2.872350 -0.826002 -1.783656 18 1 0 2.344475 2.332673 0.364936 19 1 0 1.007616 2.722509 1.507593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590183 1.1201548 0.9672624 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 352.8104403493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001197 -0.001079 0.002439 Ang= 0.33 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) = -0.323570266521E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9991 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 0.000076888 -0.000089691 0.000002577 2 6 -0.000131434 0.000044124 -0.000185358 3 6 0.000021269 0.000008644 0.000000370 4 6 -0.000072623 -0.000022246 0.000039964 5 1 0.000001321 0.000007900 -0.000007361 6 1 0.000006026 0.000005507 0.000004614 7 6 0.000044321 -0.000010139 0.000022454 8 6 -0.000007120 -0.000047907 0.000050486 9 1 0.000025945 -0.000007673 0.000012727 10 1 -0.000035501 0.000012838 -0.000020998 11 8 0.000059753 0.000002376 -0.000074339 12 8 0.000044900 -0.000039482 -0.000003265 13 16 0.000009995 0.000076621 0.000226268 14 6 -0.000014923 0.000014523 -0.000022199 15 6 -0.000090562 0.000077000 -0.000105530 16 1 0.000019115 -0.000000738 0.000015017 17 1 0.000019982 -0.000020386 0.000018671 18 1 0.000015558 -0.000009944 0.000020418 19 1 0.000007088 -0.000001328 0.000005486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226268 RMS 0.000056895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186916 RMS 0.000027282 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-06 DEPred=-2.72D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4702D-02 Trust test= 1.28D+00 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00375 0.01210 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03273 0.04951 0.05275 0.05328 0.07002 Eigenvalues --- 0.07809 0.08421 0.10466 0.11246 0.12629 Eigenvalues --- 0.13534 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18480 0.20727 0.23275 Eigenvalues --- 0.24998 0.25030 0.28358 0.28663 0.29798 Eigenvalues --- 0.31385 0.32225 0.32773 0.33205 0.34101 Eigenvalues --- 0.35618 0.35764 0.35873 0.35910 0.35999 Eigenvalues --- 0.36059 0.37427 0.51629 0.58401 0.59011 Eigenvalues --- 0.92983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.64102675D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39676 -0.39792 0.00116 Iteration 1 RMS(Cart)= 0.00403385 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00009 0.00022 0.00012 0.00033 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.85309 0.00001 -0.00007 0.00005 -0.00002 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55279 -0.00019 -0.00028 -0.00072 -0.00101 3.55178 R7 2.86182 0.00003 0.00010 0.00012 0.00023 2.86204 R8 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R9 2.09459 0.00001 0.00001 0.00001 0.00003 2.09462 R10 2.72881 -0.00001 -0.00017 -0.00002 -0.00020 2.72861 R11 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R12 2.80504 -0.00002 0.00009 -0.00011 -0.00001 2.80502 R13 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52336 R14 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R15 3.21578 0.00007 -0.00008 0.00029 0.00021 3.21599 R16 2.75120 -0.00004 -0.00014 -0.00003 -0.00018 2.75102 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R19 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R20 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 A1 2.02665 0.00001 -0.00003 -0.00009 -0.00012 2.02653 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.92414 -0.00001 -0.00074 -0.00044 -0.00118 1.92296 A5 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A6 1.82873 0.00002 -0.00017 0.00029 0.00012 1.82885 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.81394 0.00001 0.00106 0.00042 0.00148 1.81542 A9 1.92161 -0.00003 -0.00034 -0.00029 -0.00064 1.92098 A10 1.89653 0.00003 -0.00006 0.00053 0.00047 1.89699 A11 2.00261 0.00000 0.00012 -0.00015 -0.00002 2.00259 A12 1.86418 0.00000 -0.00019 -0.00008 -0.00026 1.86392 A13 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A14 1.89275 -0.00004 0.00022 -0.00056 -0.00034 1.89240 A15 1.80272 0.00002 -0.00007 0.00028 0.00021 1.80293 A16 2.00657 -0.00001 -0.00002 0.00003 0.00001 2.00658 A17 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A18 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A19 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A20 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A21 2.18201 0.00000 0.00005 0.00001 0.00007 2.18207 A22 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A23 2.13034 0.00000 -0.00007 -0.00002 -0.00008 2.13026 A24 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A25 2.03527 -0.00002 -0.00003 -0.00026 -0.00029 2.03498 A26 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A27 1.86857 -0.00003 0.00045 -0.00006 0.00039 1.86897 A28 1.94360 -0.00003 -0.00056 -0.00053 -0.00109 1.94251 A29 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A30 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A31 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A32 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A33 2.15659 0.00000 0.00000 -0.00002 -0.00001 2.15657 A34 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 D1 -0.88390 -0.00001 -0.00050 -0.00046 -0.00097 -0.88487 D2 -3.12347 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D3 1.05803 0.00001 0.00031 -0.00002 0.00029 1.05833 D4 2.25167 0.00000 -0.00068 -0.00064 -0.00133 2.25034 D5 0.01210 0.00000 -0.00026 -0.00036 -0.00062 0.01148 D6 -2.08958 0.00001 0.00013 -0.00020 -0.00007 -2.08965 D7 -0.03581 0.00002 -0.00044 -0.00013 -0.00057 -0.03638 D8 3.13326 0.00000 -0.00026 -0.00039 -0.00066 3.13260 D9 3.11225 0.00001 -0.00025 0.00007 -0.00018 3.11207 D10 -0.00187 0.00000 -0.00007 -0.00020 -0.00027 -0.00214 D11 0.86611 0.00001 0.00197 0.00212 0.00409 0.87020 D12 -2.28783 0.00000 0.00323 0.00219 0.00542 -2.28241 D13 3.11483 0.00002 0.00170 0.00181 0.00351 3.11834 D14 -0.03910 0.00001 0.00296 0.00188 0.00484 -0.03427 D15 -1.08542 -0.00001 0.00195 0.00175 0.00370 -1.08172 D16 2.04383 -0.00002 0.00321 0.00182 0.00503 2.04886 D17 -0.93967 0.00000 0.00015 0.00046 0.00061 -0.93906 D18 -2.94495 0.00003 0.00060 0.00100 0.00160 -2.94336 D19 1.08023 0.00000 -0.00030 0.00026 -0.00004 1.08019 D20 -0.92506 0.00003 0.00015 0.00080 0.00095 -0.92411 D21 -3.08571 -0.00001 0.00013 0.00043 0.00056 -3.08514 D22 1.19220 0.00002 0.00058 0.00097 0.00155 1.19375 D23 0.92937 -0.00002 0.00026 -0.00044 -0.00018 0.92919 D24 -2.23765 -0.00001 0.00009 -0.00019 -0.00010 -2.23775 D25 -3.09546 -0.00001 0.00027 -0.00022 0.00005 -3.09541 D26 0.02070 0.00000 0.00010 0.00003 0.00013 0.02083 D27 -1.10923 0.00001 0.00014 -0.00001 0.00013 -1.10910 D28 2.00694 0.00002 -0.00003 0.00024 0.00021 2.00715 D29 -0.88626 0.00002 0.00123 0.00207 0.00329 -0.88296 D30 2.25450 0.00003 0.00145 0.00319 0.00464 2.25914 D31 3.13470 0.00001 0.00113 0.00189 0.00302 3.13772 D32 -0.00773 0.00002 0.00135 0.00301 0.00437 -0.00336 D33 1.13395 0.00002 0.00109 0.00196 0.00305 1.13700 D34 -2.00848 0.00003 0.00131 0.00309 0.00440 -2.00408 D35 1.04074 0.00000 0.00044 0.00057 0.00101 1.04175 D36 -1.00037 -0.00002 0.00050 0.00028 0.00078 -0.99958 D37 -3.12412 0.00000 0.00046 0.00051 0.00097 -3.12315 D38 0.01109 -0.00003 -0.00224 -0.00280 -0.00504 0.00605 D39 -3.12963 -0.00004 -0.00247 -0.00397 -0.00644 -3.13607 D40 -3.11781 -0.00002 -0.00353 -0.00287 -0.00640 -3.12421 D41 0.02466 -0.00003 -0.00377 -0.00404 -0.00781 0.01685 D42 -3.11783 -0.00002 -0.00034 -0.00138 -0.00172 -3.11954 D43 0.00384 0.00001 -0.00115 0.00059 -0.00056 0.00328 D44 0.00983 -0.00003 0.00108 -0.00130 -0.00022 0.00961 D45 3.13150 0.00000 0.00027 0.00067 0.00094 3.13244 D46 3.13889 0.00001 -0.00069 0.00045 -0.00024 3.13865 D47 0.01179 -0.00004 0.00028 -0.00211 -0.00183 0.00996 D48 -0.00366 0.00002 -0.00043 0.00173 0.00130 -0.00237 D49 -3.13075 -0.00002 0.00054 -0.00083 -0.00030 -3.13105 D50 -0.05968 0.00002 -0.00044 -0.00073 -0.00117 -0.06085 D51 1.88443 -0.00002 -0.00006 -0.00089 -0.00095 1.88348 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012689 0.001800 NO RMS Displacement 0.004034 0.001200 NO Predicted change in Energy=-1.007395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420538 0.440652 0.000623 2 6 0 -1.725251 1.862414 -0.337364 3 6 0 -0.620274 0.449176 -2.273763 4 6 0 -0.835268 -0.284225 -0.966209 5 1 0 -1.675195 0.075039 0.987796 6 1 0 -0.539812 -1.319771 -0.891715 7 6 0 -0.498786 2.537775 -0.902259 8 6 0 0.131556 1.747020 -1.988852 9 1 0 -0.179123 -0.165879 -3.083513 10 1 0 -2.189501 2.430627 0.488087 11 8 0 -1.928794 0.782565 -2.785166 12 8 0 -3.022473 3.111172 -2.341691 13 16 0 -2.905015 1.766121 -1.797326 14 6 0 -0.061846 3.720501 -0.462616 15 6 0 1.227437 2.092997 -2.664896 16 1 0 1.775291 3.008131 -2.482834 17 1 0 1.653823 1.495236 -3.458316 18 1 0 0.802471 4.224836 -0.870622 19 1 0 -0.543623 4.280523 0.325055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492814 0.000000 3 C 2.411084 2.639670 0.000000 4 C 1.342666 2.407400 1.514528 0.000000 5 H 1.083067 2.225594 3.448275 2.157008 0.000000 6 H 2.161258 3.440766 2.246264 1.079444 2.601374 7 C 2.462264 1.509779 2.501605 2.842708 3.319836 8 C 2.841409 2.487661 1.526703 2.471134 3.862681 9 H 3.379480 3.747775 1.108423 2.219799 4.344172 10 H 2.188362 1.104429 3.743854 3.364424 2.462320 11 O 2.852341 2.683139 1.443920 2.375383 3.847096 12 O 3.896705 2.694347 3.586279 4.266677 4.703057 13 S 2.682007 1.879522 2.679810 3.029609 3.482689 14 C 3.580230 2.497017 3.780697 4.109698 4.242168 15 C 4.104510 3.766821 2.503831 3.576517 5.083265 16 H 4.792998 4.262570 3.511509 4.467077 5.705625 17 H 4.746378 4.614466 2.769282 3.946220 5.732995 18 H 4.474470 3.500682 4.271840 4.798224 5.178162 19 H 3.952068 2.771695 4.630222 4.752825 4.405199 6 7 8 9 10 6 H 0.000000 7 C 3.857778 0.000000 8 C 3.325605 1.484354 0.000000 9 H 2.503107 3.488523 2.225755 0.000000 10 H 4.323288 2.191588 3.462637 4.851782 0.000000 11 O 3.151863 2.944660 2.410256 2.012437 3.673998 12 O 5.281978 2.961376 3.454461 4.401590 3.027314 13 S 3.992124 2.680771 3.042665 3.580138 2.485285 14 C 5.081035 1.335307 2.502285 4.689009 2.663556 15 C 4.232532 2.506903 1.333301 2.693729 4.661626 16 H 5.159661 2.809071 2.129855 3.775565 4.987931 17 H 4.395877 3.500577 2.130732 2.501894 5.587503 18 H 5.704808 2.130832 2.800024 5.013860 3.743951 19 H 5.730954 2.132014 3.496951 5.614418 2.481453 11 12 13 14 15 11 O 0.000000 12 O 2.610597 0.000000 13 S 1.701828 1.455778 0.000000 14 C 4.184639 3.559146 3.699279 0.000000 15 C 3.419575 4.382109 4.235173 3.026723 0.000000 16 H 4.331835 4.800945 4.890580 2.822025 1.082016 17 H 3.714320 5.072065 4.859555 4.107255 1.081036 18 H 4.793174 4.246703 4.544173 1.080678 2.818643 19 H 4.881382 3.824084 4.050048 1.079888 4.106303 16 17 18 19 16 H 0.000000 17 H 1.804209 0.000000 18 H 2.241869 3.856381 0.000000 19 H 3.857536 5.186568 1.801308 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 -0.344595 -0.986233 1.704271 2 6 0 -0.458374 0.400762 1.164092 3 6 0 0.463821 -1.402448 -0.528789 4 6 0 0.146601 -1.909788 0.862532 5 1 0 -0.650996 -1.172753 2.726211 6 1 0 0.303407 -2.953750 1.087823 7 6 0 0.849427 0.825820 0.540863 8 6 0 1.377411 -0.185131 -0.409147 9 1 0 0.825564 -2.177439 -1.233865 10 1 0 -0.849249 1.134971 1.890672 11 8 0 -0.786595 -0.978947 -1.113606 12 8 0 -1.568536 1.510248 -1.025905 13 16 0 -1.631612 0.251843 -0.296708 14 6 0 1.434820 1.992578 0.821996 15 6 0 2.513293 -0.082267 -1.099713 16 1 0 3.175169 0.771140 -1.033562 17 1 0 2.862564 -0.836073 -1.791396 18 1 0 2.360235 2.318595 0.369024 19 1 0 1.025728 2.715665 1.511887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584641 1.1196814 0.9681523 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 352.8156802459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000411 -0.000470 0.002176 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582832409E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9991 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 0.000032768 -0.000028039 0.000038314 2 6 -0.000093050 -0.000027077 -0.000078375 3 6 0.000037859 -0.000028456 0.000054580 4 6 -0.000020734 -0.000013471 -0.000028486 5 1 -0.000003407 0.000010429 0.000000054 6 1 -0.000001893 -0.000002489 -0.000005741 7 6 0.000027415 0.000010704 -0.000022479 8 6 -0.000015762 -0.000028264 0.000015250 9 1 0.000017685 -0.000011679 0.000024833 10 1 -0.000009570 0.000004286 0.000018779 11 8 0.000018554 -0.000017595 -0.000098851 12 8 0.000012043 0.000081027 -0.000013662 13 16 0.000003132 0.000000301 0.000131068 14 6 0.000008828 0.000002520 0.000017847 15 6 0.000006887 0.000012865 -0.000021325 16 1 -0.000006934 0.000018609 -0.000014442 17 1 -0.000003739 0.000000552 -0.000007829 18 1 -0.000000366 0.000003845 -0.000001084 19 1 -0.000009715 0.000011934 -0.000008452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131068 RMS 0.000034140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086923 RMS 0.000021937 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-06 DEPred=-1.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0844D-02 Trust test= 1.25D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.01207 0.01291 0.01379 0.01767 Eigenvalues --- 0.01915 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03571 0.04957 0.05273 0.05340 0.06947 Eigenvalues --- 0.07976 0.08379 0.10615 0.11391 0.12928 Eigenvalues --- 0.14120 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16049 0.18224 0.20718 0.22132 Eigenvalues --- 0.25007 0.25044 0.28275 0.28634 0.29773 Eigenvalues --- 0.31235 0.32355 0.32781 0.33250 0.33760 Eigenvalues --- 0.35618 0.35753 0.35872 0.35909 0.35999 Eigenvalues --- 0.36061 0.37566 0.51917 0.58395 0.59049 Eigenvalues --- 0.94213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.31763112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37176 -0.24811 -0.28217 0.15852 Iteration 1 RMS(Cart)= 0.00244963 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00009 0.00015 2.82115 R2 2.53727 0.00003 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00001 -0.00003 2.04667 R4 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55178 -0.00009 -0.00068 0.00006 -0.00062 3.55117 R7 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R8 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R9 2.09462 0.00000 0.00002 -0.00003 -0.00001 2.09460 R10 2.72861 0.00004 -0.00011 0.00019 0.00008 2.72870 R11 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R12 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R13 2.52336 0.00002 0.00005 -0.00005 0.00000 2.52336 R14 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R15 3.21599 0.00008 0.00011 0.00031 0.00042 3.21641 R16 2.75102 0.00008 -0.00008 0.00013 0.00005 2.75107 R17 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R18 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R19 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R20 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 A1 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92250 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82885 0.00004 0.00013 0.00027 0.00040 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81542 -0.00003 0.00033 -0.00002 0.00032 1.81574 A9 1.92098 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A10 1.89699 0.00003 0.00027 0.00033 0.00060 1.89759 A11 2.00259 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A12 1.86392 0.00002 -0.00010 0.00008 -0.00002 1.86390 A13 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A14 1.89240 -0.00005 -0.00030 -0.00029 -0.00059 1.89181 A15 1.80293 0.00001 0.00008 0.00021 0.00030 1.80323 A16 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A17 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A18 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A19 1.96120 0.00000 -0.00009 -0.00005 -0.00014 1.96106 A20 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A21 2.18207 0.00001 0.00004 0.00004 0.00009 2.18217 A22 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A23 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A24 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A25 2.03498 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 A26 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A27 1.86897 -0.00004 -0.00009 0.00007 -0.00002 1.86894 A28 1.94251 0.00001 -0.00045 0.00006 -0.00039 1.94212 A29 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A30 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A31 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A32 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A33 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15654 A34 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 D1 -0.88487 0.00001 -0.00029 -0.00027 -0.00056 -0.88543 D2 -3.12373 0.00000 -0.00025 0.00009 -0.00015 -3.12388 D3 1.05833 -0.00001 0.00003 -0.00022 -0.00019 1.05814 D4 2.25034 0.00001 -0.00032 -0.00019 -0.00051 2.24983 D5 0.01148 0.00000 -0.00028 0.00018 -0.00010 0.01138 D6 -2.08965 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D7 -0.03638 0.00002 -0.00013 0.00014 0.00001 -0.03637 D8 3.13260 0.00001 -0.00020 0.00015 -0.00005 3.13255 D9 3.11207 0.00001 -0.00009 0.00005 -0.00004 3.11203 D10 -0.00214 0.00000 -0.00017 0.00007 -0.00010 -0.00223 D11 0.87020 -0.00001 0.00129 0.00084 0.00212 0.87232 D12 -2.28241 -0.00001 0.00102 0.00103 0.00205 -2.28036 D13 3.11834 -0.00001 0.00135 0.00033 0.00168 3.12002 D14 -0.03427 -0.00001 0.00108 0.00052 0.00160 -0.03266 D15 -1.08172 -0.00004 0.00110 0.00060 0.00170 -1.08002 D16 2.04886 -0.00004 0.00084 0.00079 0.00162 2.05048 D17 -0.93906 0.00001 0.00030 0.00030 0.00059 -0.93847 D18 -2.94336 0.00000 0.00077 0.00019 0.00096 -2.94240 D19 1.08019 0.00002 0.00014 0.00024 0.00038 1.08057 D20 -0.92411 0.00001 0.00062 0.00013 0.00075 -0.92336 D21 -3.08514 0.00000 0.00017 0.00034 0.00051 -3.08463 D22 1.19375 0.00000 0.00064 0.00023 0.00088 1.19463 D23 0.92919 -0.00002 -0.00020 -0.00033 -0.00053 0.92866 D24 -2.23775 -0.00001 -0.00013 -0.00035 -0.00047 -2.23822 D25 -3.09541 -0.00001 0.00001 -0.00034 -0.00033 -3.09575 D26 0.02083 0.00000 0.00008 -0.00036 -0.00028 0.02055 D27 -1.10910 0.00001 0.00007 -0.00020 -0.00013 -1.10923 D28 2.00715 0.00002 0.00014 -0.00021 -0.00007 2.00707 D29 -0.88296 0.00002 0.00117 0.00092 0.00210 -0.88087 D30 2.25914 0.00002 0.00265 0.00141 0.00406 2.26320 D31 3.13772 0.00001 0.00093 0.00108 0.00201 3.13973 D32 -0.00336 0.00002 0.00240 0.00157 0.00398 0.00061 D33 1.13700 0.00003 0.00104 0.00104 0.00207 1.13908 D34 -2.00408 0.00004 0.00251 0.00152 0.00404 -2.00004 D35 1.04175 -0.00001 0.00040 0.00026 0.00066 1.04241 D36 -0.99958 -0.00003 0.00028 -0.00002 0.00027 -0.99932 D37 -3.12315 -0.00001 0.00043 0.00005 0.00048 -3.12267 D38 0.00605 -0.00001 -0.00168 -0.00113 -0.00281 0.00324 D39 -3.13607 -0.00002 -0.00322 -0.00164 -0.00486 -3.14093 D40 -3.12421 -0.00001 -0.00141 -0.00133 -0.00274 -3.12695 D41 0.01685 -0.00002 -0.00294 -0.00184 -0.00478 0.01207 D42 -3.11954 0.00000 0.00004 -0.00025 -0.00021 -3.11975 D43 0.00328 -0.00001 -0.00005 -0.00041 -0.00046 0.00282 D44 0.00961 0.00000 -0.00026 -0.00003 -0.00029 0.00932 D45 3.13244 -0.00002 -0.00035 -0.00020 -0.00055 3.13189 D46 3.13865 -0.00002 -0.00087 -0.00090 -0.00178 3.13687 D47 0.00996 0.00000 -0.00108 -0.00007 -0.00115 0.00881 D48 -0.00237 -0.00002 0.00080 -0.00035 0.00046 -0.00191 D49 -3.13105 0.00001 0.00060 0.00048 0.00108 -3.12997 D50 -0.06085 0.00000 -0.00047 -0.00035 -0.00082 -0.06167 D51 1.88348 -0.00003 -0.00065 -0.00023 -0.00088 1.88259 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007718 0.001800 NO RMS Displacement 0.002450 0.001200 NO Predicted change in Energy=-3.461704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421543 0.440986 0.001082 2 6 0 -1.725927 1.862630 -0.338038 3 6 0 -0.619317 0.448311 -2.272643 4 6 0 -0.835462 -0.284372 -0.964873 5 1 0 -1.677133 0.076012 0.988233 6 1 0 -0.540026 -1.319865 -0.889606 7 6 0 -0.498321 2.537276 -0.901487 8 6 0 0.131624 1.746877 -1.988583 9 1 0 -0.177166 -0.167342 -3.081382 10 1 0 -2.191034 2.431279 0.486688 11 8 0 -1.927441 0.781292 -2.785445 12 8 0 -3.019495 3.111008 -2.344582 13 16 0 -2.903980 1.766273 -1.798957 14 6 0 -0.060310 3.719056 -0.460370 15 6 0 1.225310 2.094793 -2.667220 16 1 0 1.771606 3.011225 -2.486918 17 1 0 1.650924 1.497704 -3.461574 18 1 0 0.804922 4.222756 -0.867213 19 1 0 -0.542149 4.279011 0.327308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492891 0.000000 3 C 2.411109 2.639618 0.000000 4 C 1.342648 2.407377 1.514532 0.000000 5 H 1.083051 2.225619 3.448318 2.157061 0.000000 6 H 2.161249 3.440765 2.246225 1.079442 2.601493 7 C 2.461992 1.509848 2.501696 2.842425 3.319407 8 C 2.841909 2.487608 1.526720 2.471681 3.863266 9 H 3.379367 3.747717 1.108415 2.219608 4.344064 10 H 2.188423 1.104473 3.743844 3.364426 2.462300 11 O 2.852450 2.683226 1.443963 2.375403 3.847170 12 O 3.896743 2.694065 3.585524 4.266404 4.703275 13 S 2.682190 1.879196 2.679755 3.029786 3.482896 14 C 3.579334 2.497111 3.780819 4.108870 4.240794 15 C 4.106183 3.766801 2.503846 3.578434 5.085468 16 H 4.795047 4.262593 3.511546 4.469271 5.708411 17 H 4.748336 4.614409 2.769256 3.948598 5.735674 18 H 4.473574 3.500774 4.272016 4.797353 5.176752 19 H 3.950974 2.771807 4.630331 4.751866 4.403432 6 7 8 9 10 6 H 0.000000 7 C 3.857385 0.000000 8 C 3.326225 1.484365 0.000000 9 H 2.502770 3.488559 2.225712 0.000000 10 H 4.323320 2.191699 3.462675 4.851765 0.000000 11 O 3.151822 2.945363 2.409791 2.012697 3.674071 12 O 5.281795 2.961082 3.452121 4.401056 3.027288 13 S 3.992424 2.680875 3.041582 3.580362 2.484894 14 C 5.079872 1.335306 2.502352 4.689078 2.663696 15 C 4.235117 2.506891 1.333320 2.693646 4.661734 16 H 5.162692 2.809054 2.129896 3.775498 4.988105 17 H 4.399316 3.500572 2.130742 2.501768 5.587574 18 H 5.703511 2.130835 2.800139 5.013981 3.744088 19 H 5.729599 2.132018 3.497003 5.614485 2.481600 11 12 13 14 15 11 O 0.000000 12 O 2.610464 0.000000 13 S 1.702050 1.455803 0.000000 14 C 4.186002 3.560443 3.700221 0.000000 15 C 3.417470 4.376660 4.232356 3.026753 0.000000 16 H 4.329511 4.794253 4.887156 2.822028 1.082033 17 H 3.711482 5.065890 4.856292 4.107305 1.081046 18 H 4.794695 4.247913 4.545152 1.080677 2.818683 19 H 4.882859 3.826287 4.051309 1.079887 4.106327 16 17 18 19 16 H 0.000000 17 H 1.804234 0.000000 18 H 2.241814 3.856466 0.000000 19 H 3.857541 5.186605 1.801291 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 -0.347984 -0.985607 1.704487 2 6 0 -0.458058 0.401681 1.164081 3 6 0 0.460434 -1.403893 -0.528212 4 6 0 0.141308 -1.910368 0.862991 5 1 0 -0.655377 -1.171208 2.726280 6 1 0 0.295489 -2.954701 1.088363 7 6 0 0.851660 0.823110 0.542247 8 6 0 1.376403 -0.188292 -0.409094 9 1 0 0.820869 -2.179962 -1.232760 10 1 0 -0.847604 1.136891 1.890427 11 8 0 -0.788732 -0.977483 -1.113695 12 8 0 -1.562481 1.514165 -1.026949 13 16 0 -1.630445 0.256229 -0.297333 14 6 0 1.441060 1.987331 0.825512 15 6 0 2.510423 -0.086100 -1.102850 16 1 0 3.173147 0.766796 -1.038357 17 1 0 2.856869 -0.839755 -1.796133 18 1 0 2.367981 2.310664 0.373701 19 1 0 1.033973 2.710993 1.515982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576657 1.1198669 0.9688696 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 352.8224335999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000200 0.000039 0.001304 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) = -0.323587819864E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000005362 0.000001498 0.000018253 2 6 -0.000019403 -0.000030620 -0.000000918 3 6 0.000036872 -0.000025408 0.000061893 4 6 0.000000275 0.000008283 -0.000031465 5 1 0.000000976 0.000005165 0.000001495 6 1 -0.000003412 -0.000006139 -0.000003790 7 6 0.000009305 0.000011005 -0.000029301 8 6 -0.000018603 -0.000000719 -0.000014881 9 1 0.000003822 -0.000004272 0.000011171 10 1 0.000006549 0.000000089 0.000015142 11 8 0.000002692 -0.000012012 -0.000046565 12 8 -0.000002474 0.000081910 -0.000011091 13 16 0.000002673 -0.000039497 0.000035053 14 6 -0.000008667 -0.000000343 0.000002728 15 6 -0.000012616 0.000013683 -0.000017700 16 1 0.000001229 0.000001271 0.000001884 17 1 0.000004694 -0.000006172 0.000005571 18 1 0.000003590 -0.000000885 0.000002330 19 1 -0.000002140 0.000003164 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081910 RMS 0.000020330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080014 RMS 0.000013308 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.99D-07 DEPred=-3.46D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00246 0.01183 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02918 0.02961 0.02967 Eigenvalues --- 0.03743 0.04960 0.05282 0.05394 0.06938 Eigenvalues --- 0.08020 0.08233 0.10615 0.11447 0.12219 Eigenvalues --- 0.13623 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17759 0.20638 0.21740 Eigenvalues --- 0.25011 0.25046 0.28144 0.28688 0.29759 Eigenvalues --- 0.31310 0.32185 0.32782 0.33182 0.33632 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37602 0.51863 0.58410 0.59067 Eigenvalues --- 0.94125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.29127649D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52681 -0.53763 -0.17739 0.23581 -0.04760 Iteration 1 RMS(Cart)= 0.00075847 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R8 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R9 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R10 2.72870 0.00002 0.00012 0.00000 0.00012 2.72881 R11 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R12 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R13 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R14 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R15 3.21641 0.00003 0.00024 0.00003 0.00026 3.21667 R16 2.75107 0.00008 0.00008 0.00005 0.00013 2.75120 R17 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R18 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R19 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R20 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.92250 0.00001 0.00001 0.00004 0.00006 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81574 -0.00003 -0.00019 -0.00008 -0.00026 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.89759 0.00002 0.00030 0.00011 0.00041 1.89801 A11 2.00232 -0.00001 -0.00020 0.00002 -0.00018 2.00214 A12 1.86390 0.00001 0.00006 -0.00001 0.00006 1.86395 A13 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A14 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A15 1.80323 0.00000 0.00018 -0.00006 0.00012 1.80334 A16 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A17 2.19883 0.00000 0.00001 0.00000 0.00000 2.19883 A18 2.07741 0.00000 -0.00004 -0.00001 -0.00006 2.07736 A19 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A20 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A21 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A22 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A23 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A24 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A25 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A26 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A27 1.86894 -0.00002 -0.00012 -0.00008 -0.00020 1.86875 A28 1.94212 0.00002 0.00004 0.00007 0.00011 1.94223 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A31 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A32 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A33 2.15654 0.00000 -0.00001 0.00000 -0.00002 2.15653 A34 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 D1 -0.88543 0.00001 -0.00011 0.00011 0.00000 -0.88543 D2 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D3 1.05814 -0.00001 -0.00020 0.00004 -0.00016 1.05798 D4 2.24983 0.00001 -0.00004 0.00004 -0.00001 2.24982 D5 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D6 -2.08979 -0.00001 -0.00013 -0.00004 -0.00016 -2.08995 D7 -0.03637 0.00001 0.00016 -0.00009 0.00006 -0.03631 D8 3.13255 0.00000 0.00007 0.00010 0.00017 3.13272 D9 3.11203 0.00001 0.00008 -0.00001 0.00007 3.11209 D10 -0.00223 0.00000 0.00000 0.00018 0.00017 -0.00206 D11 0.87232 -0.00001 0.00039 0.00006 0.00045 0.87277 D12 -2.28036 0.00000 0.00008 0.00033 0.00041 -2.27996 D13 3.12002 -0.00001 0.00018 0.00011 0.00029 3.12032 D14 -0.03266 0.00000 -0.00013 0.00038 0.00025 -0.03241 D15 -1.08002 -0.00002 0.00019 0.00009 0.00028 -1.07974 D16 2.05048 -0.00002 -0.00012 0.00035 0.00024 2.05072 D17 -0.93847 0.00001 0.00023 0.00008 0.00031 -0.93816 D18 -2.94240 -0.00001 0.00021 0.00002 0.00022 -2.94217 D19 1.08057 0.00002 0.00027 0.00009 0.00036 1.08093 D20 -0.92336 0.00000 0.00025 0.00003 0.00028 -0.92309 D21 -3.08463 0.00000 0.00022 0.00000 0.00022 -3.08441 D22 1.19463 -0.00001 0.00020 -0.00006 0.00014 1.19477 D23 0.92866 -0.00001 -0.00034 -0.00004 -0.00037 0.92829 D24 -2.23822 -0.00001 -0.00026 -0.00022 -0.00047 -2.23869 D25 -3.09575 0.00000 -0.00028 0.00010 -0.00018 -3.09593 D26 0.02055 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D27 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D28 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D29 -0.88087 0.00001 0.00062 0.00020 0.00081 -0.88005 D30 2.26320 0.00001 0.00126 0.00007 0.00133 2.26453 D31 3.13973 0.00001 0.00065 0.00006 0.00072 3.14045 D32 0.00061 0.00000 0.00130 -0.00007 0.00123 0.00184 D33 1.13908 0.00002 0.00067 0.00019 0.00087 1.13994 D34 -2.00004 0.00002 0.00132 0.00006 0.00138 -1.99867 D35 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D36 -0.99932 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D37 -3.12267 0.00000 0.00005 0.00009 0.00014 -3.12253 D38 0.00324 0.00000 -0.00063 -0.00021 -0.00084 0.00240 D39 -3.14093 0.00000 -0.00130 -0.00007 -0.00137 3.14088 D40 -3.12695 -0.00001 -0.00031 -0.00048 -0.00079 -3.12774 D41 0.01207 0.00000 -0.00098 -0.00034 -0.00132 0.01074 D42 -3.11975 -0.00001 -0.00016 0.00000 -0.00016 -3.11991 D43 0.00282 -0.00001 0.00016 -0.00033 -0.00018 0.00264 D44 0.00932 0.00000 -0.00051 0.00030 -0.00021 0.00911 D45 3.13189 0.00000 -0.00019 -0.00004 -0.00023 3.13166 D46 3.13687 0.00000 -0.00044 0.00007 -0.00036 3.13651 D47 0.00881 0.00000 -0.00057 -0.00008 -0.00066 0.00815 D48 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D49 -3.12997 -0.00001 0.00016 -0.00024 -0.00008 -3.13004 D50 -0.06167 0.00000 -0.00024 -0.00012 -0.00036 -0.06203 D51 1.88259 -0.00002 -0.00034 -0.00018 -0.00052 1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002774 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-7.332409D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421880 0.440939 0.001262 2 6 0 -1.726045 1.862553 -0.338126 3 6 0 -0.618926 0.447953 -2.272193 4 6 0 -0.835581 -0.284538 -0.964471 5 1 0 -1.677793 0.076147 0.988393 6 1 0 -0.540364 -1.320096 -0.889086 7 6 0 -0.498233 2.537115 -0.901328 8 6 0 0.131601 1.746837 -1.988571 9 1 0 -0.176423 -0.167944 -3.080538 10 1 0 -2.191242 2.431283 0.486528 11 8 0 -1.926864 0.780983 -2.785608 12 8 0 -3.018027 3.111481 -2.345079 13 16 0 -2.903432 1.766569 -1.799513 14 6 0 -0.060101 3.718721 -0.459865 15 6 0 1.224564 2.095391 -2.668054 16 1 0 1.770369 3.012227 -2.488292 17 1 0 1.650153 1.498324 -3.462444 18 1 0 0.805339 4.222330 -0.866387 19 1 0 -0.542036 4.278635 0.327790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 H 1.083048 2.225585 3.448313 2.157103 0.000000 6 H 2.161257 3.440734 2.246142 1.079452 2.601570 7 C 2.462062 1.509885 2.501687 2.842449 3.319454 8 C 2.842201 2.487611 1.526705 2.471984 3.863603 9 H 3.379259 3.747675 1.108404 2.219420 4.343949 10 H 2.188349 1.104499 3.743837 3.364357 2.462147 11 O 2.852593 2.683336 1.444024 2.375452 3.847326 12 O 3.896768 2.693863 3.585440 4.266391 4.703352 13 S 2.682365 1.879124 2.679766 3.029908 3.483122 14 C 3.579237 2.497108 3.780838 4.108780 4.240605 15 C 4.106839 3.766812 2.503839 3.579170 5.086318 16 H 4.795817 4.262613 3.511542 4.470086 5.709442 17 H 4.748969 4.614405 2.769240 3.949347 5.736529 18 H 4.473504 3.500787 4.272088 4.797301 5.176581 19 H 3.950779 2.771781 4.630329 4.751700 4.403095 6 7 8 9 10 6 H 0.000000 7 C 3.857461 0.000000 8 C 3.326632 1.484362 0.000000 9 H 2.502472 3.488533 2.225681 0.000000 10 H 4.323258 2.191717 3.462684 4.851745 0.000000 11 O 3.151779 2.945420 2.409444 2.012830 3.674270 12 O 5.281818 2.960351 3.451016 4.401163 3.027249 13 S 3.992552 2.680571 3.040980 3.580495 2.484963 14 C 5.079818 1.335305 2.502402 4.689096 2.663629 15 C 4.236183 2.506885 1.333325 2.693621 4.661753 16 H 5.163910 2.809046 2.129905 3.775479 4.988127 17 H 4.400457 3.500566 2.130741 2.501735 5.587585 18 H 5.703500 2.130838 2.800230 5.014063 3.744026 19 H 5.729448 2.132027 3.497044 5.614484 2.481488 11 12 13 14 15 11 O 0.000000 12 O 2.610733 0.000000 13 S 1.702190 1.455872 0.000000 14 C 4.186191 3.559790 3.700012 0.000000 15 C 3.416575 4.374509 4.231175 3.026823 0.000000 16 H 4.328554 4.791565 4.885745 2.822103 1.082038 17 H 3.710489 5.063860 4.855145 4.107384 1.081050 18 H 4.794915 4.247193 4.544939 1.080680 2.818798 19 H 4.883090 3.825834 4.051183 1.079892 4.106399 16 17 18 19 16 H 0.000000 17 H 1.804253 0.000000 18 H 2.241920 3.856609 0.000000 19 H 3.857632 5.186684 1.801291 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 -0.349396 -0.986054 1.704311 2 6 0 -0.458296 0.401433 1.164211 3 6 0 0.459714 -1.404295 -0.528131 4 6 0 0.139606 -1.910894 0.862735 5 1 0 -0.657335 -1.171663 2.725935 6 1 0 0.292862 -2.955437 1.087812 7 6 0 0.851963 0.822204 0.542980 8 6 0 1.376084 -0.189028 -0.408880 9 1 0 0.820053 -2.180533 -1.232524 10 1 0 -0.847539 1.136674 1.890728 11 8 0 -0.788908 -0.976902 -1.114206 12 8 0 -1.560077 1.515809 -1.026940 13 16 0 -1.629879 0.257554 -0.297910 14 6 0 1.442171 1.985789 0.827171 15 6 0 2.509631 -0.086675 -1.103394 16 1 0 3.172467 0.766154 -1.039064 17 1 0 2.855659 -0.840245 -1.796985 18 1 0 2.369549 2.308643 0.375948 19 1 0 1.035360 2.709395 1.517871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572612 1.1201241 0.9691577 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 352.8268201697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000130 0.000351 Ang= -0.05 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) = -0.323588812597E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 -0.000003686 0.000006928 0.000001676 2 6 0.000001850 -0.000008613 0.000015763 3 6 0.000015786 -0.000003670 0.000016516 4 6 -0.000001502 0.000006319 -0.000007896 5 1 0.000000868 -0.000000516 -0.000000470 6 1 -0.000000992 -0.000003442 0.000001107 7 6 0.000008799 0.000005874 -0.000013459 8 6 0.000002363 0.000003310 0.000001097 9 1 0.000000758 -0.000001330 -0.000002797 10 1 0.000002383 -0.000000568 0.000000815 11 8 -0.000019502 0.000001721 0.000000699 12 8 -0.000002799 0.000025859 -0.000002093 13 16 -0.000001071 -0.000028165 -0.000014458 14 6 -0.000004022 -0.000002454 -0.000001203 15 6 0.000002697 -0.000000440 0.000005102 16 1 -0.000003254 0.000001200 -0.000002017 17 1 -0.000000928 0.000000033 -0.000000092 18 1 0.000000728 -0.000000706 0.000000286 19 1 0.000001522 -0.000001341 0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028165 RMS 0.000007862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024893 RMS 0.000003967 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.93D-08 DEPred=-7.33D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01198 0.01227 0.01321 0.01762 Eigenvalues --- 0.01898 0.02055 0.02897 0.02955 0.02996 Eigenvalues --- 0.03847 0.04959 0.05277 0.05324 0.07019 Eigenvalues --- 0.07163 0.08249 0.09999 0.11240 0.11805 Eigenvalues --- 0.13321 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17902 0.20686 0.22408 Eigenvalues --- 0.24953 0.25056 0.28107 0.28691 0.29821 Eigenvalues --- 0.31374 0.31949 0.32793 0.33195 0.33915 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37615 0.51677 0.58434 0.59220 Eigenvalues --- 0.91222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.12475044D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09650 -0.08822 -0.03557 0.03104 -0.00375 Iteration 1 RMS(Cart)= 0.00008054 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R8 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R11 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R12 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R13 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R14 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R15 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R16 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.89801 0.00000 0.00003 0.00002 0.00005 1.89806 A11 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A12 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A13 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A14 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A15 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A16 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A17 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A18 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A19 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A20 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A21 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A22 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A23 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A24 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A25 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A26 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A27 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A28 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 D1 -0.88543 0.00000 0.00002 0.00000 0.00001 -0.88542 D2 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D3 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D4 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D5 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D6 -2.08995 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D7 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D8 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D9 3.11209 0.00000 0.00001 0.00001 0.00002 3.11212 D10 -0.00206 0.00000 0.00002 0.00002 0.00004 -0.00202 D11 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D12 -2.27996 0.00000 -0.00006 0.00011 0.00005 -2.27990 D13 3.12032 0.00000 -0.00004 0.00002 -0.00002 3.12029 D14 -0.03241 0.00000 -0.00007 0.00011 0.00005 -0.03236 D15 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07975 D16 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D17 -0.93816 0.00000 0.00002 0.00000 0.00001 -0.93815 D18 -2.94217 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D19 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D20 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D21 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D22 1.19477 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D23 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D24 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D25 -3.09593 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D26 0.02028 0.00000 -0.00003 -0.00001 -0.00004 0.02024 D27 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D28 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D29 -0.88005 0.00000 0.00002 0.00004 0.00006 -0.88000 D30 2.26453 0.00000 0.00005 0.00009 0.00014 2.26466 D31 3.14045 0.00000 0.00001 0.00001 0.00002 3.14047 D32 0.00184 0.00000 0.00004 0.00006 0.00010 0.00194 D33 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D34 -1.99867 0.00000 0.00006 0.00007 0.00013 -1.99854 D35 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D36 -0.99934 0.00000 -0.00002 0.00000 -0.00001 -0.99936 D37 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D38 0.00240 0.00000 0.00001 -0.00003 -0.00002 0.00238 D39 3.14088 0.00000 -0.00002 -0.00008 -0.00010 3.14078 D40 -3.12774 0.00000 0.00004 -0.00013 -0.00009 -3.12783 D41 0.01074 0.00000 0.00001 -0.00018 -0.00017 0.01057 D42 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D43 0.00264 0.00000 -0.00002 0.00004 0.00003 0.00267 D44 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D45 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D46 3.13651 0.00000 -0.00005 -0.00011 -0.00016 3.13634 D47 0.00815 0.00000 -0.00002 -0.00003 -0.00005 0.00810 D48 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D49 -3.13004 0.00000 0.00001 0.00003 0.00004 -3.13000 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88208 -0.00001 -0.00003 -0.00005 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.135424D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5267 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R10 R(3,11) 1.444 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4844 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3353 -DE/DX = 0.0 ! ! R14 R(8,15) 1.3333 -DE/DX = 0.0 ! ! R15 R(11,13) 1.7022 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4559 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0799 -DE/DX = 0.0 ! ! R19 R(15,16) 1.082 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6726 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,10) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,13) 104.822 -DE/DX = 0.0 ! ! A7 A(7,2,10) 113.0138 -DE/DX = 0.0 ! ! A8 A(7,2,13) 104.0189 -DE/DX = 0.0 ! ! A9 A(10,2,13) 110.0632 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.7477 -DE/DX = 0.0 ! ! A11 A(4,3,9) 114.714 -DE/DX = 0.0 ! ! A12 A(4,3,11) 106.7968 -DE/DX = 0.0 ! ! A13 A(8,3,9) 114.3284 -DE/DX = 0.0 ! ! A14 A(8,3,11) 108.3675 -DE/DX = 0.0 ! ! A15 A(9,3,11) 103.324 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0238 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.3586 -DE/DX = 0.0 ! ! A20 A(2,7,14) 122.6044 -DE/DX = 0.0 ! ! A21 A(8,7,14) 125.0336 -DE/DX = 0.0 ! ! A22 A(3,8,7) 112.3607 -DE/DX = 0.0 ! ! A23 A(3,8,15) 122.0535 -DE/DX = 0.0 ! ! A24 A(7,8,15) 125.5855 -DE/DX = 0.0 ! ! A25 A(3,11,13) 116.5648 -DE/DX = 0.0 ! ! A26 A(2,13,11) 96.9288 -DE/DX = 0.0 ! ! A27 A(2,13,12) 107.0713 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.2816 -DE/DX = 0.0 ! ! A29 A(7,14,18) 123.4198 -DE/DX = 0.0 ! ! A30 A(7,14,19) 123.6087 -DE/DX = 0.0 ! ! A31 A(18,14,19) 112.9636 -DE/DX = 0.0 ! ! A32 A(8,15,16) 123.3897 -DE/DX = 0.0 ! ! A33 A(8,15,17) 123.5601 -DE/DX = 0.0 ! ! A34 A(16,15,17) 113.0464 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -50.7314 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -178.9784 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 60.6176 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 128.9054 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 0.6584 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.4918 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 178.3099 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 50.0061 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -130.6319 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) 178.7809 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) -1.857 -DE/DX = 0.0 ! ! D15 D(13,2,7,8) -61.8643 -DE/DX = 0.0 ! ! D16 D(13,2,7,14) 117.4977 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,13,12) -168.5742 -DE/DX = 0.0 ! ! D19 D(7,2,13,11) 61.9325 -DE/DX = 0.0 ! ! D20 D(7,2,13,12) -52.8889 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -176.7235 -DE/DX = 0.0 ! ! D22 D(10,2,13,12) 68.455 -DE/DX = 0.0 ! ! D23 D(8,3,4,1) 53.1871 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -128.2676 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -177.3835 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 1.1617 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) -63.5596 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) 114.9856 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) -50.4233 -DE/DX = 0.0 ! ! D30 D(4,3,8,15) 129.7478 -DE/DX = 0.0 ! ! D31 D(9,3,8,7) 179.9343 -DE/DX = 0.0 ! ! D32 D(9,3,8,15) 0.1053 -DE/DX = 0.0 ! ! D33 D(11,3,8,7) 65.3138 -DE/DX = 0.0 ! ! D34 D(11,3,8,15) -114.5151 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 59.7406 -DE/DX = 0.0 ! ! D36 D(8,3,11,13) -57.2581 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) -178.9077 -DE/DX = 0.0 ! ! D38 D(2,7,8,3) 0.1375 -DE/DX = 0.0 ! ! D39 D(2,7,8,15) 179.9593 -DE/DX = 0.0 ! ! D40 D(14,7,8,3) -179.2062 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 0.6156 -DE/DX = 0.0 ! ! D42 D(2,7,14,18) -178.7576 -DE/DX = 0.0 ! ! D43 D(2,7,14,19) 0.1515 -DE/DX = 0.0 ! ! D44 D(8,7,14,18) 0.5218 -DE/DX = 0.0 ! ! D45 D(8,7,14,19) 179.431 -DE/DX = 0.0 ! ! D46 D(3,8,15,16) 179.7086 -DE/DX = 0.0 ! ! D47 D(3,8,15,17) 0.4672 -DE/DX = 0.0 ! ! D48 D(7,8,15,16) -0.097 -DE/DX = 0.0 ! ! D49 D(7,8,15,17) -179.3383 -DE/DX = 0.0 ! ! D50 D(3,11,13,2) -3.554 -DE/DX = 0.0 ! ! D51 D(3,11,13,12) 107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421880 0.440939 0.001262 2 6 0 -1.726045 1.862553 -0.338126 3 6 0 -0.618926 0.447953 -2.272193 4 6 0 -0.835581 -0.284538 -0.964471 5 1 0 -1.677793 0.076147 0.988393 6 1 0 -0.540364 -1.320096 -0.889086 7 6 0 -0.498233 2.537115 -0.901328 8 6 0 0.131601 1.746837 -1.988571 9 1 0 -0.176423 -0.167944 -3.080538 10 1 0 -2.191242 2.431283 0.486528 11 8 0 -1.926864 0.780983 -2.785608 12 8 0 -3.018027 3.111481 -2.345079 13 16 0 -2.903432 1.766569 -1.799513 14 6 0 -0.060101 3.718721 -0.459865 15 6 0 1.224564 2.095391 -2.668054 16 1 0 1.770369 3.012227 -2.488292 17 1 0 1.650153 1.498324 -3.462444 18 1 0 0.805339 4.222330 -0.866387 19 1 0 -0.542036 4.278635 0.327790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 H 1.083048 2.225585 3.448313 2.157103 0.000000 6 H 2.161257 3.440734 2.246142 1.079452 2.601570 7 C 2.462062 1.509885 2.501687 2.842449 3.319454 8 C 2.842201 2.487611 1.526705 2.471984 3.863603 9 H 3.379259 3.747675 1.108404 2.219420 4.343949 10 H 2.188349 1.104499 3.743837 3.364357 2.462147 11 O 2.852593 2.683336 1.444024 2.375452 3.847326 12 O 3.896768 2.693863 3.585440 4.266391 4.703352 13 S 2.682365 1.879124 2.679766 3.029908 3.483122 14 C 3.579237 2.497108 3.780838 4.108780 4.240605 15 C 4.106839 3.766812 2.503839 3.579170 5.086318 16 H 4.795817 4.262613 3.511542 4.470086 5.709442 17 H 4.748969 4.614405 2.769240 3.949347 5.736529 18 H 4.473504 3.500787 4.272088 4.797301 5.176581 19 H 3.950779 2.771781 4.630329 4.751700 4.403095 6 7 8 9 10 6 H 0.000000 7 C 3.857461 0.000000 8 C 3.326632 1.484362 0.000000 9 H 2.502472 3.488533 2.225681 0.000000 10 H 4.323258 2.191717 3.462684 4.851745 0.000000 11 O 3.151779 2.945420 2.409444 2.012830 3.674270 12 O 5.281818 2.960351 3.451016 4.401163 3.027249 13 S 3.992552 2.680571 3.040980 3.580495 2.484963 14 C 5.079818 1.335305 2.502402 4.689096 2.663629 15 C 4.236183 2.506885 1.333325 2.693621 4.661753 16 H 5.163910 2.809046 2.129905 3.775479 4.988127 17 H 4.400457 3.500566 2.130741 2.501735 5.587585 18 H 5.703500 2.130838 2.800230 5.014063 3.744026 19 H 5.729448 2.132027 3.497044 5.614484 2.481488 11 12 13 14 15 11 O 0.000000 12 O 2.610733 0.000000 13 S 1.702190 1.455872 0.000000 14 C 4.186191 3.559790 3.700012 0.000000 15 C 3.416575 4.374509 4.231175 3.026823 0.000000 16 H 4.328554 4.791565 4.885745 2.822103 1.082038 17 H 3.710489 5.063860 4.855145 4.107384 1.081050 18 H 4.794915 4.247193 4.544939 1.080680 2.818798 19 H 4.883090 3.825834 4.051183 1.079892 4.106399 16 17 18 19 16 H 0.000000 17 H 1.804253 0.000000 18 H 2.241920 3.856609 0.000000 19 H 3.857632 5.186684 1.801291 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 -0.349396 -0.986054 1.704311 2 6 0 -0.458296 0.401433 1.164211 3 6 0 0.459714 -1.404295 -0.528131 4 6 0 0.139606 -1.910894 0.862735 5 1 0 -0.657335 -1.171663 2.725935 6 1 0 0.292862 -2.955437 1.087812 7 6 0 0.851963 0.822204 0.542980 8 6 0 1.376084 -0.189028 -0.408880 9 1 0 0.820053 -2.180533 -1.232524 10 1 0 -0.847539 1.136674 1.890728 11 8 0 -0.788908 -0.976902 -1.114206 12 8 0 -1.560077 1.515809 -1.026940 13 16 0 -1.629879 0.257554 -0.297910 14 6 0 1.442171 1.985789 0.827171 15 6 0 2.509631 -0.086675 -1.103394 16 1 0 3.172467 0.766154 -1.039064 17 1 0 2.855659 -0.840245 -1.796985 18 1 0 2.369549 2.308643 0.375948 19 1 0 1.035360 2.709395 1.517871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572612 1.1201241 0.9691577 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.047123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821077 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.311785 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156561 4 C -0.250173 5 H 0.149671 6 H 0.164195 7 C 0.087706 8 C -0.047123 9 H 0.148924 10 H 0.178923 11 O -0.572395 12 O -0.652713 13 S 1.177460 14 C -0.360114 15 C -0.311785 16 H 0.160702 17 H 0.156917 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305485 4 C -0.085979 7 C 0.087706 8 C -0.047123 11 O -0.572395 12 O -0.652713 13 S 1.177460 14 C -0.036531 15 C 0.005834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268201697D+02 E-N=-6.337254805745D+02 KE=-3.453672740722D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.4218797196,0.4409386952,0.0012624044|C,-1.7260 449021,1.8625529573,-0.3381261342|C,-0.6189255147,0.4479531421,-2.2721 926012|C,-0.8355810958,-0.2845379667,-0.9644706089|H,-1.677792919,0.07 6146649,0.9883933499|H,-0.5403635626,-1.3200957272,-0.8890859789|C,-0. 4982330334,2.5371153322,-0.9013276889|C,0.1316009476,1.7468366146,-1.9 885710519|H,-0.176423266,-0.1679437657,-3.0805377812|H,-2.1912423585,2 .4312832475,0.4865278369|O,-1.9268636709,0.7809825832,-2.7856083592|O, -3.0180271393,3.1114806818,-2.3450789948|S,-2.9034323622,1.7665686915, -1.7995128403|C,-0.0601005032,3.7187207208,-0.4598651135|C,1.224563751 8,2.0953910886,-2.6680541928|H,1.7703690742,3.0122273623,-2.4882916214 |H,1.6501527447,1.4983237952,-3.4624436843|H,0.8053390067,4.2223301539 ,-0.8663872076|H,-0.5420364877,4.2786347045,0.3277902681||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.578e-009|RMSF=7.862e-006|D ipole=0.4068425,-0.7350504,1.2793664|PG=C01 [X(C8H8O2S1)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:28:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_optimisedproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4218797196,0.4409386952,0.0012624044 C,0,-1.7260449021,1.8625529573,-0.3381261342 C,0,-0.6189255147,0.4479531421,-2.2721926012 C,0,-0.8355810958,-0.2845379667,-0.9644706089 H,0,-1.677792919,0.076146649,0.9883933499 H,0,-0.5403635626,-1.3200957272,-0.8890859789 C,0,-0.4982330334,2.5371153322,-0.9013276889 C,0,0.1316009476,1.7468366146,-1.9885710519 H,0,-0.176423266,-0.1679437657,-3.0805377812 H,0,-2.1912423585,2.4312832475,0.4865278369 O,0,-1.9268636709,0.7809825832,-2.7856083592 O,0,-3.0180271393,3.1114806818,-2.3450789948 S,0,-2.9034323622,1.7665686915,-1.7995128403 C,0,-0.0601005032,3.7187207208,-0.4598651135 C,0,1.2245637518,2.0953910886,-2.6680541928 H,0,1.7703690742,3.0122273623,-2.4882916214 H,0,1.6501527447,1.4983237952,-3.4624436843 H,0,0.8053390067,4.2223301539,-0.8663872076 H,0,-0.5420364877,4.2786347045,0.3277902681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5267 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1084 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.444 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3353 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.3333 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.7022 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4559 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.082 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 104.822 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(7,2,13) 104.0189 calculate D2E/DX2 analytically ! ! A9 A(10,2,13) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 108.7477 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 114.714 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 106.7968 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 114.3284 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 108.3675 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 103.324 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9744 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9837 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0238 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.3586 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 122.6044 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 125.0336 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 112.3607 calculate D2E/DX2 analytically ! ! A23 A(3,8,15) 122.0535 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 125.5855 calculate D2E/DX2 analytically ! ! A25 A(3,11,13) 116.5648 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 96.9288 calculate D2E/DX2 analytically ! ! A27 A(2,13,12) 107.0713 calculate D2E/DX2 analytically ! ! A28 A(11,13,12) 111.2816 calculate D2E/DX2 analytically ! ! A29 A(7,14,18) 123.4198 calculate D2E/DX2 analytically ! ! A30 A(7,14,19) 123.6087 calculate D2E/DX2 analytically ! ! A31 A(18,14,19) 112.9636 calculate D2E/DX2 analytically ! ! A32 A(8,15,16) 123.3897 calculate D2E/DX2 analytically ! ! A33 A(8,15,17) 123.5601 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 113.0464 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -50.7314 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -178.9784 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 60.6176 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 128.9054 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 0.6584 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.4918 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 178.3099 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 50.0061 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -130.6319 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) 178.7809 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) -1.857 calculate D2E/DX2 analytically ! ! D15 D(13,2,7,8) -61.8643 calculate D2E/DX2 analytically ! ! D16 D(13,2,7,14) 117.4977 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) -53.7527 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,12) -168.5742 calculate D2E/DX2 analytically ! ! D19 D(7,2,13,11) 61.9325 calculate D2E/DX2 analytically ! ! D20 D(7,2,13,12) -52.8889 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) -176.7235 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,12) 68.455 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,1) 53.1871 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) -128.2676 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -177.3835 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 1.1617 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,1) -63.5596 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,6) 114.9856 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) -50.4233 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,15) 129.7478 calculate D2E/DX2 analytically ! ! D31 D(9,3,8,7) 179.9343 calculate D2E/DX2 analytically ! ! D32 D(9,3,8,15) 0.1053 calculate D2E/DX2 analytically ! ! D33 D(11,3,8,7) 65.3138 calculate D2E/DX2 analytically ! ! D34 D(11,3,8,15) -114.5151 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 59.7406 calculate D2E/DX2 analytically ! ! D36 D(8,3,11,13) -57.2581 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) -178.9077 calculate D2E/DX2 analytically ! ! D38 D(2,7,8,3) 0.1375 calculate D2E/DX2 analytically ! ! D39 D(2,7,8,15) 179.9593 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,3) -179.2062 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,15) 0.6156 calculate D2E/DX2 analytically ! ! D42 D(2,7,14,18) -178.7576 calculate D2E/DX2 analytically ! ! D43 D(2,7,14,19) 0.1515 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,18) 0.5218 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,19) 179.431 calculate D2E/DX2 analytically ! ! D46 D(3,8,15,16) 179.7086 calculate D2E/DX2 analytically ! ! D47 D(3,8,15,17) 0.4672 calculate D2E/DX2 analytically ! ! D48 D(7,8,15,16) -0.097 calculate D2E/DX2 analytically ! ! D49 D(7,8,15,17) -179.3383 calculate D2E/DX2 analytically ! ! D50 D(3,11,13,2) -3.554 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,12) 107.835 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421880 0.440939 0.001262 2 6 0 -1.726045 1.862553 -0.338126 3 6 0 -0.618926 0.447953 -2.272193 4 6 0 -0.835581 -0.284538 -0.964471 5 1 0 -1.677793 0.076147 0.988393 6 1 0 -0.540364 -1.320096 -0.889086 7 6 0 -0.498233 2.537115 -0.901328 8 6 0 0.131601 1.746837 -1.988571 9 1 0 -0.176423 -0.167944 -3.080538 10 1 0 -2.191242 2.431283 0.486528 11 8 0 -1.926864 0.780983 -2.785608 12 8 0 -3.018027 3.111481 -2.345079 13 16 0 -2.903432 1.766569 -1.799513 14 6 0 -0.060101 3.718721 -0.459865 15 6 0 1.224564 2.095391 -2.668054 16 1 0 1.770369 3.012227 -2.488292 17 1 0 1.650153 1.498324 -3.462444 18 1 0 0.805339 4.222330 -0.866387 19 1 0 -0.542036 4.278635 0.327790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 H 1.083048 2.225585 3.448313 2.157103 0.000000 6 H 2.161257 3.440734 2.246142 1.079452 2.601570 7 C 2.462062 1.509885 2.501687 2.842449 3.319454 8 C 2.842201 2.487611 1.526705 2.471984 3.863603 9 H 3.379259 3.747675 1.108404 2.219420 4.343949 10 H 2.188349 1.104499 3.743837 3.364357 2.462147 11 O 2.852593 2.683336 1.444024 2.375452 3.847326 12 O 3.896768 2.693863 3.585440 4.266391 4.703352 13 S 2.682365 1.879124 2.679766 3.029908 3.483122 14 C 3.579237 2.497108 3.780838 4.108780 4.240605 15 C 4.106839 3.766812 2.503839 3.579170 5.086318 16 H 4.795817 4.262613 3.511542 4.470086 5.709442 17 H 4.748969 4.614405 2.769240 3.949347 5.736529 18 H 4.473504 3.500787 4.272088 4.797301 5.176581 19 H 3.950779 2.771781 4.630329 4.751700 4.403095 6 7 8 9 10 6 H 0.000000 7 C 3.857461 0.000000 8 C 3.326632 1.484362 0.000000 9 H 2.502472 3.488533 2.225681 0.000000 10 H 4.323258 2.191717 3.462684 4.851745 0.000000 11 O 3.151779 2.945420 2.409444 2.012830 3.674270 12 O 5.281818 2.960351 3.451016 4.401163 3.027249 13 S 3.992552 2.680571 3.040980 3.580495 2.484963 14 C 5.079818 1.335305 2.502402 4.689096 2.663629 15 C 4.236183 2.506885 1.333325 2.693621 4.661753 16 H 5.163910 2.809046 2.129905 3.775479 4.988127 17 H 4.400457 3.500566 2.130741 2.501735 5.587585 18 H 5.703500 2.130838 2.800230 5.014063 3.744026 19 H 5.729448 2.132027 3.497044 5.614484 2.481488 11 12 13 14 15 11 O 0.000000 12 O 2.610733 0.000000 13 S 1.702190 1.455872 0.000000 14 C 4.186191 3.559790 3.700012 0.000000 15 C 3.416575 4.374509 4.231175 3.026823 0.000000 16 H 4.328554 4.791565 4.885745 2.822103 1.082038 17 H 3.710489 5.063860 4.855145 4.107384 1.081050 18 H 4.794915 4.247193 4.544939 1.080680 2.818798 19 H 4.883090 3.825834 4.051183 1.079892 4.106399 16 17 18 19 16 H 0.000000 17 H 1.804253 0.000000 18 H 2.241920 3.856609 0.000000 19 H 3.857632 5.186684 1.801291 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 -0.349396 -0.986054 1.704311 2 6 0 -0.458296 0.401433 1.164211 3 6 0 0.459714 -1.404295 -0.528131 4 6 0 0.139606 -1.910894 0.862735 5 1 0 -0.657335 -1.171663 2.725935 6 1 0 0.292862 -2.955437 1.087812 7 6 0 0.851963 0.822204 0.542980 8 6 0 1.376084 -0.189028 -0.408880 9 1 0 0.820053 -2.180533 -1.232524 10 1 0 -0.847539 1.136674 1.890728 11 8 0 -0.788908 -0.976902 -1.114206 12 8 0 -1.560077 1.515809 -1.026940 13 16 0 -1.629879 0.257554 -0.297910 14 6 0 1.442171 1.985789 0.827171 15 6 0 2.509631 -0.086675 -1.103394 16 1 0 3.172467 0.766154 -1.039064 17 1 0 2.855659 -0.840245 -1.796985 18 1 0 2.369549 2.308643 0.375948 19 1 0 1.035360 2.709395 1.517871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572612 1.1201241 0.9691577 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 352.8268201697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_optimisedproduct.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) = -0.323588812608E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.047123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821077 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.311785 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156561 4 C -0.250173 5 H 0.149671 6 H 0.164195 7 C 0.087706 8 C -0.047123 9 H 0.148924 10 H 0.178923 11 O -0.572395 12 O -0.652713 13 S 1.177460 14 C -0.360114 15 C -0.311785 16 H 0.160702 17 H 0.156917 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305485 4 C -0.085979 7 C 0.087706 8 C -0.047123 11 O -0.572395 12 O -0.652713 13 S 1.177460 14 C -0.036531 15 C 0.005834 APT charges: 1 1 C -0.051667 2 C -0.547229 3 C 0.368577 4 C -0.365460 5 H 0.173206 6 H 0.202666 7 C 0.177799 8 C -0.046814 9 H 0.104675 10 H 0.170821 11 O -0.772970 12 O -0.714674 13 S 1.409616 14 C -0.468797 15 C -0.393364 16 H 0.170109 17 H 0.202104 18 H 0.175469 19 H 0.205941 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.473252 4 C -0.162794 7 C 0.177799 8 C -0.046814 11 O -0.772970 12 O -0.714674 13 S 1.409616 14 C -0.087387 15 C -0.021152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268201697D+02 E-N=-6.337254806185D+02 KE=-3.453672740913D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.808 Approx polarizability: 63.263 -7.821 92.942 -9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5147 -0.7585 -0.0890 0.1485 0.2663 0.7413 Low frequencies --- 55.6703 111.0945 177.5278 Diagonal vibrational polarizability: 31.2514845 11.5906421 24.4037254 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 -- 55.6703 111.0945 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 0.02 -0.13 0.02 -0.16 0.00 0.04 2 6 0.04 -0.02 0.00 -0.02 -0.11 0.09 0.01 -0.01 0.02 3 6 -0.01 0.02 -0.06 -0.02 -0.03 0.00 0.08 -0.08 0.13 4 6 -0.02 -0.03 -0.08 0.04 -0.09 -0.01 -0.16 -0.04 0.08 5 1 0.06 -0.06 -0.03 0.04 -0.17 0.02 -0.30 0.02 0.00 6 1 -0.04 -0.04 -0.11 0.07 -0.09 -0.04 -0.31 -0.06 0.10 7 6 -0.01 0.01 -0.06 -0.10 -0.01 0.00 0.03 -0.05 0.03 8 6 0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 -0.07 0.08 9 1 -0.04 0.03 -0.10 -0.03 0.01 -0.04 0.11 -0.14 0.21 10 1 0.07 -0.04 0.04 -0.03 -0.16 0.14 0.00 0.04 -0.04 11 8 0.02 0.09 -0.05 -0.08 -0.07 0.09 0.22 0.07 -0.09 12 8 -0.12 0.05 0.12 0.41 0.07 0.02 -0.09 0.12 0.21 13 16 -0.02 0.00 0.05 0.05 0.07 0.00 0.09 -0.04 -0.06 14 6 -0.11 0.10 -0.23 -0.27 0.12 -0.18 -0.05 0.03 -0.13 15 6 0.19 -0.16 0.23 -0.09 0.06 -0.02 -0.11 0.06 -0.18 16 1 0.26 -0.23 0.33 -0.12 0.09 -0.02 -0.21 0.15 -0.36 17 1 0.24 -0.21 0.30 -0.07 0.08 -0.04 -0.16 0.08 -0.23 18 1 -0.16 0.14 -0.30 -0.37 0.24 -0.31 -0.07 0.03 -0.17 19 1 -0.16 0.15 -0.30 -0.33 0.13 -0.22 -0.11 0.10 -0.24 4 5 6 A A A Frequencies -- 226.3984 293.3062 302.7520 Red. masses -- 7.0801 6.4212 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5740 5.3064 5.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 2 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 4 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 5 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 6 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 7 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 8 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 9 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 10 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 11 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 12 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 13 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 14 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 15 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 16 1 0.05 -0.10 0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 17 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 18 1 0.06 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 19 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 7 8 9 A A A Frequencies -- 345.4409 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8976 35.0482 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 -0.13 0.02 0.02 0.06 0.08 0.05 2 6 -0.04 -0.04 0.06 -0.17 -0.01 -0.06 0.06 0.02 -0.06 3 6 -0.09 -0.06 0.01 0.05 0.03 0.03 -0.03 -0.08 0.00 4 6 0.02 -0.03 0.05 0.16 0.11 0.10 -0.13 0.00 0.02 5 1 0.60 0.06 0.26 -0.20 0.02 -0.01 0.18 0.18 0.10 6 1 0.13 -0.01 0.07 0.51 0.18 0.21 -0.30 -0.02 0.03 7 6 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 0.05 -0.08 -0.13 8 6 -0.09 -0.08 0.07 0.11 -0.06 -0.06 0.05 -0.11 -0.10 9 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 -0.09 -0.14 0.04 10 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 0.13 0.10 -0.09 11 8 0.04 0.10 -0.13 0.16 0.26 -0.04 -0.02 -0.01 0.00 12 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 13 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 0.02 0.02 0.03 14 6 0.05 -0.08 -0.09 -0.02 -0.19 -0.07 -0.14 -0.05 0.08 15 6 -0.09 0.10 0.10 0.10 0.02 -0.08 0.10 0.12 0.00 16 1 -0.20 0.18 0.20 0.00 0.10 -0.14 -0.10 0.27 0.14 17 1 0.02 0.21 0.05 0.17 0.01 -0.03 0.35 0.25 -0.01 18 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 -0.13 0.20 0.27 19 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 -0.37 -0.22 0.13 10 11 12 A A A Frequencies -- 445.4350 470.6336 512.2411 Red. masses -- 3.3250 2.9837 3.6149 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9503 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 2 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 3 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 5 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 6 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 7 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 8 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 9 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 10 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 11 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 12 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 13 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 14 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 15 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 16 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 17 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 18 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 19 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 13 14 15 A A A Frequencies -- 562.0277 614.5657 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 0.02 0.00 -0.02 2 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 -0.02 0.00 -0.04 3 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 0.02 -0.03 0.03 4 6 0.07 -0.08 0.11 0.00 -0.03 0.07 -0.02 -0.06 0.02 5 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 0.02 0.05 -0.01 6 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 -0.11 -0.07 0.03 7 6 0.15 0.05 0.00 0.00 0.05 -0.06 -0.03 0.03 -0.05 8 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 -0.05 0.03 -0.04 9 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 0.05 -0.04 0.05 10 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 -0.02 -0.02 11 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 0.06 0.01 0.03 12 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 0.01 0.01 14 6 0.06 0.12 0.03 0.03 0.03 0.00 0.01 0.00 0.00 15 6 -0.03 0.02 0.04 0.04 0.01 -0.01 -0.01 0.00 0.01 16 1 -0.14 0.11 0.10 0.09 -0.03 0.05 0.34 -0.32 0.54 17 1 0.12 0.08 0.07 0.03 0.01 -0.01 -0.34 0.29 -0.47 18 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 -0.02 0.02 -0.04 19 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 0.07 -0.05 0.10 16 17 18 A A A Frequencies -- 630.4321 698.0353 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8102 47.3910 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 2 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 3 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 5 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 6 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 7 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 8 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 9 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 10 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 11 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 12 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 13 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 14 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 15 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 16 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 17 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 18 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 19 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 19 20 21 A A A Frequencies -- 821.3055 837.5969 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0377 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 5 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 6 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 7 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 8 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 9 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 10 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 11 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 12 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 14 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 15 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 16 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 17 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 18 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 19 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.03 0.03 -0.01 -0.14 -0.02 -0.05 2 6 0.08 -0.05 -0.03 0.12 -0.02 -0.05 0.06 -0.02 -0.01 3 6 0.02 -0.15 -0.09 0.00 0.05 0.01 0.02 -0.02 0.00 4 6 -0.05 0.02 0.00 -0.06 0.01 -0.03 0.12 0.04 0.05 5 1 -0.18 0.05 -0.01 -0.13 0.10 -0.05 0.63 0.19 0.23 6 1 0.13 0.10 0.26 0.30 0.08 0.03 -0.53 -0.09 -0.12 7 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.01 8 6 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 9 1 -0.11 -0.15 -0.11 0.09 0.07 0.03 -0.05 -0.03 -0.01 10 1 0.12 0.01 -0.05 0.26 0.02 0.01 0.26 0.00 0.09 11 8 -0.02 0.03 0.01 0.03 -0.01 0.02 -0.03 0.02 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 14 6 -0.03 0.00 0.02 -0.11 0.00 0.08 -0.04 0.01 0.03 15 6 0.03 0.12 0.05 -0.02 -0.06 -0.02 -0.01 0.01 0.01 16 1 0.41 -0.20 -0.38 -0.21 0.09 0.19 0.02 -0.01 -0.03 17 1 -0.47 -0.26 0.15 0.21 0.13 -0.07 -0.06 -0.02 0.01 18 1 -0.01 -0.18 -0.08 -0.05 -0.52 -0.26 -0.01 -0.19 -0.09 19 1 0.11 0.10 -0.02 0.37 0.33 -0.06 0.14 0.13 -0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9532 1042.0023 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1389 66.3698 132.8056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 3 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 5 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 6 1 0.01 0.01 0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 7 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 8 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 9 1 0.03 0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 10 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 11 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 12 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 13 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 14 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 15 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 16 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 17 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 18 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 19 1 -0.34 0.28 -0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8698 1074.0079 1091.9268 Red. masses -- 2.0656 2.3435 1.9683 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5112 138.7793 118.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 -0.01 -0.04 -0.01 0.03 0.04 -0.03 2 6 -0.01 -0.09 -0.03 0.02 0.06 0.02 -0.06 -0.06 -0.04 3 6 -0.01 -0.02 0.15 0.01 -0.01 0.12 -0.03 0.02 -0.02 4 6 -0.01 0.12 -0.10 0.01 0.03 -0.08 -0.01 0.04 0.01 5 1 0.08 -0.27 -0.13 0.16 -0.39 -0.03 -0.11 0.17 -0.04 6 1 0.00 0.13 -0.01 0.14 -0.02 -0.32 -0.11 0.06 0.20 7 6 0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 0.00 0.03 8 6 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.01 9 1 -0.02 -0.44 0.60 -0.10 -0.26 0.33 -0.11 -0.02 -0.03 10 1 0.05 -0.35 0.27 -0.24 0.34 -0.42 0.45 -0.43 0.64 11 8 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 12 8 0.00 -0.10 0.05 0.01 0.17 -0.10 0.00 0.15 -0.09 13 16 0.00 0.05 -0.02 0.00 -0.09 0.06 0.01 -0.09 0.04 14 6 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.03 15 6 -0.01 0.03 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 16 1 0.10 -0.07 0.06 0.11 -0.07 -0.01 -0.02 0.01 0.03 17 1 -0.01 -0.08 0.10 -0.10 -0.08 0.08 0.05 0.01 0.01 18 1 0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 0.06 0.09 19 1 0.02 -0.03 0.04 0.10 0.09 0.00 0.01 -0.08 0.08 31 32 33 A A A Frequencies -- 1118.4908 1145.9327 1195.4810 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3547 3.5693 6.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 4 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 5 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 6 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 7 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 8 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 9 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 10 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 11 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 12 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 17 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 18 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 19 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 34 35 36 A A A Frequencies -- 1198.6418 1225.2989 1258.0410 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4624 13.9245 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 5 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 6 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 7 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 8 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 9 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 10 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 11 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 12 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 13 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 15 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 16 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 17 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 18 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 19 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3359 1312.7010 1330.4695 Red. masses -- 2.2553 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4338 0.2458 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 4 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 5 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 6 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 7 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 8 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 9 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 10 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 16 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 17 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 18 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 19 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 40 41 42 A A A Frequencies -- 1350.8160 1736.9565 1790.8902 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 3 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 -0.04 -0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 7 6 -0.07 0.06 0.08 0.00 0.01 0.01 0.29 0.54 0.12 8 6 0.01 -0.09 -0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 9 1 0.13 0.10 -0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 10 1 0.14 0.11 -0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 15 6 0.06 0.02 -0.03 0.00 0.00 0.00 0.21 0.03 -0.13 16 1 -0.21 0.20 0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 1 -0.42 -0.33 0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 18 1 0.05 -0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 19 1 -0.44 -0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.4508 2705.5044 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0139 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 6 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 7 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 10 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 15 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 18 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 19 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 46 47 48 A A A Frequencies -- 2723.7117 2729.3835 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8731 75.9150 100.4166 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 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 5 1 0.00 0.00 0.01 0.01 0.01 -0.04 -0.25 -0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.07 -0.06 0.01 -0.02 -0.01 0.00 0.01 0.01 10 1 0.03 -0.06 -0.06 -0.10 0.18 0.18 -0.03 0.06 0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.06 -0.02 -0.05 0.00 0.00 0.00 15 6 0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 16 1 -0.47 -0.54 -0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 17 1 0.25 -0.43 -0.43 0.05 -0.08 -0.08 0.00 0.00 0.00 18 1 0.11 0.04 -0.05 -0.60 -0.25 0.27 -0.02 -0.01 0.01 19 1 0.03 -0.07 -0.06 -0.20 0.45 0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4947 169.4836 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.07 -0.42 -0.01 0.00 0.03 -0.02 -0.01 0.05 6 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 10 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 15 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 16 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 17 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 18 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 19 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.693391611.197511862.17496 X 0.99514 0.07500 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841793 -105.554630 Total V=0 0.104883D+17 16.020704 36.889033 Vib (Bot) 0.235172D-59 -59.628614 -137.299959 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147753 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233883 5.143705 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003685 0.000006928 0.000001676 2 6 0.000001850 -0.000008616 0.000015765 3 6 0.000015786 -0.000003670 0.000016516 4 6 -0.000001502 0.000006320 -0.000007897 5 1 0.000000868 -0.000000517 -0.000000470 6 1 -0.000000991 -0.000003441 0.000001106 7 6 0.000008801 0.000005873 -0.000013457 8 6 0.000002361 0.000003311 0.000001094 9 1 0.000000758 -0.000001330 -0.000002797 10 1 0.000002383 -0.000000568 0.000000815 11 8 -0.000019503 0.000001721 0.000000700 12 8 -0.000002799 0.000025857 -0.000002092 13 16 -0.000001070 -0.000028160 -0.000014462 14 6 -0.000004023 -0.000002454 -0.000001204 15 6 0.000002699 -0.000000441 0.000005103 16 1 -0.000003254 0.000001200 -0.000002016 17 1 -0.000000929 0.000000034 -0.000000093 18 1 0.000000728 -0.000000706 0.000000286 19 1 0.000001523 -0.000001341 0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028160 RMS 0.000007861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024890 RMS 0.000003967 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014397 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R8 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R11 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R12 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R13 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R14 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R15 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R16 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.89801 0.00000 0.00000 0.00008 0.00008 1.89809 A11 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A12 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A13 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A14 1.89137 0.00000 0.00000 -0.00004 -0.00004 1.89132 A15 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A16 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A18 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A19 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A20 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A21 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A22 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A23 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A24 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A25 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A26 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A27 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A28 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 D1 -0.88543 0.00000 0.00000 0.00004 0.00004 -0.88539 D2 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D3 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D4 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D5 0.01149 0.00000 0.00000 0.00002 0.00002 0.01152 D6 -2.08995 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D7 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03630 D8 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D9 3.11209 0.00000 0.00000 -0.00001 -0.00001 3.11209 D10 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D12 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D13 3.12032 0.00000 0.00000 0.00008 0.00008 3.12040 D14 -0.03241 0.00000 0.00000 0.00018 0.00018 -0.03223 D15 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D16 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D17 -0.93816 0.00000 0.00000 0.00010 0.00010 -0.93807 D18 -2.94217 0.00000 0.00000 -0.00008 -0.00008 -2.94225 D19 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D20 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D21 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D22 1.19477 0.00000 0.00000 -0.00012 -0.00012 1.19465 D23 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D24 -2.23869 0.00000 0.00000 -0.00012 -0.00012 -2.23882 D25 -3.09593 0.00000 0.00000 0.00003 0.00003 -3.09590 D26 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D27 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D28 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D29 -0.88005 0.00000 0.00000 0.00015 0.00015 -0.87990 D30 2.26453 0.00000 0.00000 0.00020 0.00020 2.26472 D31 3.14045 0.00000 0.00000 0.00004 0.00004 3.14049 D32 0.00184 0.00000 0.00000 0.00009 0.00009 0.00193 D33 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D34 -1.99867 0.00000 0.00000 0.00014 0.00014 -1.99852 D35 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D36 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D37 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D38 0.00240 0.00000 0.00000 -0.00013 -0.00013 0.00227 D39 3.14088 0.00000 0.00000 -0.00018 -0.00018 3.14070 D40 -3.12774 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D41 0.01074 0.00000 0.00000 -0.00029 -0.00029 0.01046 D42 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D43 0.00264 0.00000 0.00000 0.00000 0.00000 0.00265 D44 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D45 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D46 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D47 0.00815 0.00000 0.00000 -0.00008 -0.00008 0.00808 D48 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D49 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88208 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-7.474371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5267 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R10 R(3,11) 1.444 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4844 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3353 -DE/DX = 0.0 ! ! R14 R(8,15) 1.3333 -DE/DX = 0.0 ! ! R15 R(11,13) 1.7022 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4559 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0799 -DE/DX = 0.0 ! ! R19 R(15,16) 1.082 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6726 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,10) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,13) 104.822 -DE/DX = 0.0 ! ! A7 A(7,2,10) 113.0138 -DE/DX = 0.0 ! ! A8 A(7,2,13) 104.0189 -DE/DX = 0.0 ! ! A9 A(10,2,13) 110.0632 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.7477 -DE/DX = 0.0 ! ! A11 A(4,3,9) 114.714 -DE/DX = 0.0 ! ! A12 A(4,3,11) 106.7968 -DE/DX = 0.0 ! ! A13 A(8,3,9) 114.3284 -DE/DX = 0.0 ! ! A14 A(8,3,11) 108.3675 -DE/DX = 0.0 ! ! A15 A(9,3,11) 103.324 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0238 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.3586 -DE/DX = 0.0 ! ! A20 A(2,7,14) 122.6044 -DE/DX = 0.0 ! ! A21 A(8,7,14) 125.0336 -DE/DX = 0.0 ! ! A22 A(3,8,7) 112.3607 -DE/DX = 0.0 ! ! A23 A(3,8,15) 122.0535 -DE/DX = 0.0 ! ! A24 A(7,8,15) 125.5855 -DE/DX = 0.0 ! ! A25 A(3,11,13) 116.5648 -DE/DX = 0.0 ! ! A26 A(2,13,11) 96.9288 -DE/DX = 0.0 ! ! A27 A(2,13,12) 107.0713 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.2816 -DE/DX = 0.0 ! ! A29 A(7,14,18) 123.4198 -DE/DX = 0.0 ! ! A30 A(7,14,19) 123.6087 -DE/DX = 0.0 ! ! A31 A(18,14,19) 112.9636 -DE/DX = 0.0 ! ! A32 A(8,15,16) 123.3897 -DE/DX = 0.0 ! ! A33 A(8,15,17) 123.5601 -DE/DX = 0.0 ! ! A34 A(16,15,17) 113.0464 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -50.7314 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -178.9784 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 60.6176 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 128.9054 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 0.6584 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.4918 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 178.3099 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 50.0061 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -130.6319 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) 178.7809 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) -1.857 -DE/DX = 0.0 ! ! D15 D(13,2,7,8) -61.8643 -DE/DX = 0.0 ! ! D16 D(13,2,7,14) 117.4977 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,13,12) -168.5742 -DE/DX = 0.0 ! ! D19 D(7,2,13,11) 61.9325 -DE/DX = 0.0 ! ! D20 D(7,2,13,12) -52.8889 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -176.7235 -DE/DX = 0.0 ! ! D22 D(10,2,13,12) 68.455 -DE/DX = 0.0 ! ! D23 D(8,3,4,1) 53.1871 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -128.2676 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -177.3835 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 1.1617 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) -63.5596 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) 114.9856 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) -50.4233 -DE/DX = 0.0 ! ! D30 D(4,3,8,15) 129.7478 -DE/DX = 0.0 ! ! D31 D(9,3,8,7) 179.9343 -DE/DX = 0.0 ! ! D32 D(9,3,8,15) 0.1053 -DE/DX = 0.0 ! ! D33 D(11,3,8,7) 65.3138 -DE/DX = 0.0 ! ! D34 D(11,3,8,15) -114.5151 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 59.7406 -DE/DX = 0.0 ! ! D36 D(8,3,11,13) -57.2581 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) -178.9077 -DE/DX = 0.0 ! ! D38 D(2,7,8,3) 0.1375 -DE/DX = 0.0 ! ! D39 D(2,7,8,15) 179.9593 -DE/DX = 0.0 ! ! D40 D(14,7,8,3) -179.2062 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 0.6156 -DE/DX = 0.0 ! ! D42 D(2,7,14,18) -178.7576 -DE/DX = 0.0 ! ! D43 D(2,7,14,19) 0.1515 -DE/DX = 0.0 ! ! D44 D(8,7,14,18) 0.5218 -DE/DX = 0.0 ! ! D45 D(8,7,14,19) 179.431 -DE/DX = 0.0 ! ! D46 D(3,8,15,16) 179.7086 -DE/DX = 0.0 ! ! D47 D(3,8,15,17) 0.4672 -DE/DX = 0.0 ! ! D48 D(7,8,15,16) -0.097 -DE/DX = 0.0 ! ! D49 D(7,8,15,17) -179.3383 -DE/DX = 0.0 ! ! D50 D(3,11,13,2) -3.554 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:28:20 2018.