Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11688. 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 21-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\exo_produ ct.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 2.99821 -1.05583 -0.16244 C 1.71016 -1.55628 0.03586 C 2.16019 1.20735 0.02878 C 3.2258 0.32494 -0.16189 H 3.82901 -1.74305 -0.31767 H 1.54188 -2.6315 0.03726 H 2.33719 2.28226 0.01634 H 4.23188 0.71128 -0.315 C 0.63461 -0.67662 0.24082 C 0.8658 0.71343 0.23138 C -0.7312 -1.1973 0.48956 C -0.3051 1.6424 0.3843 H -0.97287 -1.14753 1.57385 H -0.83471 -2.2667 0.22888 H -0.71768 1.64063 1.41127 H -0.08039 2.68667 0.08726 S -2.01538 -0.27017 -0.45225 O -1.3245 1.26002 -0.54691 O -3.15647 -0.24192 0.46434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,4) 1.3994 estimate D2E/DX2 ! ! R3 R(1,5) 1.0893 estimate D2E/DX2 ! ! R4 R(2,6) 1.0883 estimate D2E/DX2 ! ! R5 R(2,9) 1.4045 estimate D2E/DX2 ! ! R6 R(3,4) 1.3966 estimate D2E/DX2 ! ! R7 R(3,7) 1.0895 estimate D2E/DX2 ! ! R8 R(3,10) 1.4002 estimate D2E/DX2 ! ! R9 R(4,8) 1.0885 estimate D2E/DX2 ! ! R10 R(9,10) 1.4092 estimate D2E/DX2 ! ! R11 R(9,11) 1.4827 estimate D2E/DX2 ! ! R12 R(10,12) 1.5025 estimate D2E/DX2 ! ! R13 R(11,13) 1.112 estimate D2E/DX2 ! ! R14 R(11,14) 1.1056 estimate D2E/DX2 ! ! R15 R(11,17) 1.8427 estimate D2E/DX2 ! ! R16 R(12,15) 1.1068 estimate D2E/DX2 ! ! R17 R(12,16) 1.1087 estimate D2E/DX2 ! ! R18 R(12,18) 1.4327 estimate D2E/DX2 ! ! R19 R(17,18) 1.6816 estimate D2E/DX2 ! ! R20 R(17,19) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.2461 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8541 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.8026 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.1837 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0127 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.8585 estimate D2E/DX2 ! ! A8 A(4,3,10) 120.148 estimate D2E/DX2 ! ! A9 A(7,3,10) 119.9932 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.958 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0304 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0108 estimate D2E/DX2 ! ! A13 A(2,9,10) 119.4196 estimate D2E/DX2 ! ! A14 A(2,9,11) 120.6608 estimate D2E/DX2 ! ! A15 A(10,9,11) 119.9108 estimate D2E/DX2 ! ! A16 A(3,10,9) 120.0403 estimate D2E/DX2 ! ! A17 A(3,10,12) 121.1356 estimate D2E/DX2 ! ! A18 A(9,10,12) 118.7751 estimate D2E/DX2 ! ! A19 A(9,11,13) 110.3682 estimate D2E/DX2 ! ! A20 A(9,11,14) 112.7285 estimate D2E/DX2 ! ! A21 A(9,11,17) 112.3043 estimate D2E/DX2 ! ! A22 A(13,11,14) 104.6465 estimate D2E/DX2 ! ! A23 A(13,11,17) 108.928 estimate D2E/DX2 ! ! A24 A(14,11,17) 107.5124 estimate D2E/DX2 ! ! A25 A(10,12,15) 112.5794 estimate D2E/DX2 ! ! A26 A(10,12,16) 113.4 estimate D2E/DX2 ! ! A27 A(10,12,18) 108.8649 estimate D2E/DX2 ! ! A28 A(15,12,16) 109.0061 estimate D2E/DX2 ! ! A29 A(15,12,18) 109.7219 estimate D2E/DX2 ! ! A30 A(16,12,18) 102.7952 estimate D2E/DX2 ! ! A31 A(11,17,18) 101.5533 estimate D2E/DX2 ! ! A32 A(11,17,19) 103.4688 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.751 estimate D2E/DX2 ! ! A34 A(12,18,17) 119.9087 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.8026 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -0.17 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.1686 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 179.8012 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.4242 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.886 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 179.6047 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0851 estimate D2E/DX2 ! ! D9 D(1,2,9,10) 0.613 estimate D2E/DX2 ! ! D10 D(1,2,9,11) -178.3092 estimate D2E/DX2 ! ! D11 D(6,2,9,10) -179.7552 estimate D2E/DX2 ! ! D12 D(6,2,9,11) 1.3226 estimate D2E/DX2 ! ! D13 D(7,3,4,1) -179.2278 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.462 estimate D2E/DX2 ! ! D15 D(10,3,4,1) 0.5688 estimate D2E/DX2 ! ! D16 D(10,3,4,8) -179.7413 estimate D2E/DX2 ! ! D17 D(4,3,10,9) -0.1214 estimate D2E/DX2 ! ! D18 D(4,3,10,12) -177.5447 estimate D2E/DX2 ! ! D19 D(7,3,10,9) 179.675 estimate D2E/DX2 ! ! D20 D(7,3,10,12) 2.2517 estimate D2E/DX2 ! ! D21 D(2,9,10,3) -0.4677 estimate D2E/DX2 ! ! D22 D(2,9,10,12) 177.0161 estimate D2E/DX2 ! ! D23 D(11,9,10,3) 178.4627 estimate D2E/DX2 ! ! D24 D(11,9,10,12) -4.0535 estimate D2E/DX2 ! ! D25 D(2,9,11,13) 101.3904 estimate D2E/DX2 ! ! D26 D(2,9,11,14) -15.2216 estimate D2E/DX2 ! ! D27 D(2,9,11,17) -136.8541 estimate D2E/DX2 ! ! D28 D(10,9,11,13) -77.5265 estimate D2E/DX2 ! ! D29 D(10,9,11,14) 165.8615 estimate D2E/DX2 ! ! D30 D(10,9,11,17) 44.229 estimate D2E/DX2 ! ! D31 D(3,10,12,15) -110.8201 estimate D2E/DX2 ! ! D32 D(3,10,12,16) 13.5309 estimate D2E/DX2 ! ! D33 D(3,10,12,18) 127.2889 estimate D2E/DX2 ! ! D34 D(9,10,12,15) 71.7247 estimate D2E/DX2 ! ! D35 D(9,10,12,16) -163.9243 estimate D2E/DX2 ! ! D36 D(9,10,12,18) -50.1662 estimate D2E/DX2 ! ! D37 D(9,11,17,18) -30.1933 estimate D2E/DX2 ! ! D38 D(9,11,17,19) -143.999 estimate D2E/DX2 ! ! D39 D(13,11,17,18) 92.3798 estimate D2E/DX2 ! ! D40 D(13,11,17,19) -21.4258 estimate D2E/DX2 ! ! D41 D(14,11,17,18) -154.7586 estimate D2E/DX2 ! ! D42 D(14,11,17,19) 91.4357 estimate D2E/DX2 ! ! D43 D(10,12,18,17) 60.9782 estimate D2E/DX2 ! ! D44 D(15,12,18,17) -62.6317 estimate D2E/DX2 ! ! D45 D(16,12,18,17) -178.4924 estimate D2E/DX2 ! ! D46 D(11,17,18,12) -20.851 estimate D2E/DX2 ! ! D47 D(19,17,18,12) 88.1746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998205 -1.055834 -0.162436 2 6 0 1.710155 -1.556277 0.035860 3 6 0 2.160188 1.207346 0.028781 4 6 0 3.225803 0.324941 -0.161888 5 1 0 3.829010 -1.743051 -0.317669 6 1 0 1.541883 -2.631501 0.037257 7 1 0 2.337191 2.282259 0.016342 8 1 0 4.231881 0.711282 -0.314999 9 6 0 0.634610 -0.676620 0.240822 10 6 0 0.865798 0.713425 0.231376 11 6 0 -0.731204 -1.197298 0.489556 12 6 0 -0.305104 1.642402 0.384297 13 1 0 -0.972874 -1.147529 1.573849 14 1 0 -0.834710 -2.266702 0.228875 15 1 0 -0.717675 1.640625 1.411273 16 1 0 -0.080393 2.686670 0.087261 17 16 0 -2.015383 -0.270170 -0.452248 18 8 0 -1.324500 1.260022 -0.546905 19 8 0 -3.156473 -0.241917 0.464341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.420913 2.800034 0.000000 4 C 1.399407 2.423897 1.396613 0.000000 5 H 1.089312 2.156250 3.407321 2.159796 0.000000 6 H 2.154873 1.088312 3.888331 3.408195 2.479166 7 H 3.407604 3.889462 1.089460 2.156963 4.305834 8 H 2.160539 3.409403 2.157817 1.088529 2.487180 9 C 2.427551 1.404494 2.433450 2.807059 3.413705 10 C 2.798665 2.429550 1.400160 2.423881 3.887975 11 C 3.788614 2.508972 3.788769 4.289463 4.663155 12 C 4.300145 3.796607 2.528504 3.808061 5.389336 13 H 4.335039 3.119476 4.212926 4.775965 5.195246 14 H 4.038634 2.649207 4.591129 4.832916 4.724744 15 H 4.853372 4.243383 3.221973 4.444871 5.925441 16 H 4.852468 4.605573 2.685521 4.070721 5.921978 17 S 5.083043 3.971392 4.455315 5.282849 6.028633 18 O 4.919023 4.180943 3.532314 4.661317 5.969059 19 O 6.239821 5.059171 5.527835 6.437930 7.187622 6 7 8 9 10 6 H 0.000000 7 H 4.977749 0.000000 8 H 4.305156 2.483466 0.000000 9 C 2.164750 3.421131 3.895583 0.000000 10 C 3.418085 2.161591 3.410139 1.409171 0.000000 11 C 2.725516 4.663292 5.377936 1.482708 2.503584 12 C 4.668838 2.743452 4.684040 2.506294 1.502463 13 H 3.299589 5.014559 5.840582 2.140729 2.940425 14 H 2.412051 5.549700 5.902079 2.165042 3.431165 15 H 5.024399 3.419025 5.323702 2.927158 2.181569 16 H 5.560326 2.452201 4.760218 3.441879 2.193112 17 S 4.297632 5.067482 6.325377 2.769117 3.120257 18 O 4.868403 3.843201 5.588226 2.865172 2.387864 19 O 5.288389 6.062385 7.490243 3.822465 4.140726 11 12 13 14 15 11 C 0.000000 12 C 2.873419 0.000000 13 H 1.112013 3.105586 0.000000 14 H 1.105574 3.947877 1.755162 0.000000 15 H 2.983882 1.106751 2.804525 4.083989 0.000000 16 H 3.958611 1.108702 4.208034 5.012479 1.803703 17 S 1.842736 2.698665 2.441650 2.417449 2.967810 18 O 2.732155 1.432662 3.227621 3.644106 2.085079 19 O 2.606783 3.418680 2.611369 3.089625 3.223101 16 17 18 19 16 H 0.000000 17 S 3.574655 0.000000 18 O 1.996320 1.681597 0.000000 19 O 4.263928 1.463906 2.575765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980808 -0.948068 -0.189309 2 6 0 1.708840 -1.497529 -0.018936 3 6 0 2.066209 1.278104 0.072393 4 6 0 3.162078 0.438658 -0.139573 5 1 0 3.835222 -1.601566 -0.361117 6 1 0 1.576625 -2.577153 -0.055769 7 1 0 2.207238 2.358087 0.098252 8 1 0 4.155734 0.863230 -0.271031 9 6 0 0.603036 -0.661651 0.207138 10 6 0 0.787656 0.734798 0.247233 11 6 0 -0.746333 -1.235646 0.426581 12 6 0 -0.414728 1.618572 0.422200 13 1 0 -0.997253 -1.231380 1.509906 14 1 0 -0.812146 -2.298260 0.128568 15 1 0 -0.834316 1.567657 1.445064 16 1 0 -0.222965 2.679352 0.162983 17 16 0 -2.054064 -0.319692 -0.493498 18 8 0 -1.414100 1.234940 -0.529957 19 8 0 -3.201963 -0.360980 0.414050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186446 0.6905511 0.5684786 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667456896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788710492818E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167083 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853986 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846067 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.850884 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.907019 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.102348 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.018022 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.792094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810687 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863604 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845719 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779398 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.562154 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.699608 Mulliken charges: 1 1 C -0.110839 2 C -0.206675 3 C -0.123434 4 C -0.167083 5 H 0.146014 6 H 0.153933 7 H 0.149116 8 H 0.151022 9 C 0.092981 10 C -0.102348 11 C -0.611402 12 C -0.018022 13 H 0.207906 14 H 0.189313 15 H 0.136396 16 H 0.154281 17 S 1.220602 18 O -0.562154 19 O -0.699608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052742 3 C 0.025682 4 C -0.016061 9 C 0.092981 10 C -0.102348 11 C -0.214183 12 C 0.272654 17 S 1.220602 18 O -0.562154 19 O -0.699608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0872 Y= -0.8263 Z= -0.6325 Tot= 4.2176 N-N= 3.410667456896D+02 E-N=-6.103376961973D+02 KE=-3.436847953792D+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 0.000012595 0.000021777 0.000066821 2 6 0.000049616 0.000017750 -0.000052414 3 6 -0.000018706 -0.000010578 0.000078424 4 6 0.000015575 0.000018261 0.000131783 5 1 -0.000001263 0.000003972 0.000009303 6 1 0.000007450 0.000006932 -0.000008986 7 1 -0.000005348 -0.000005544 0.000010963 8 1 -0.000014922 -0.000003789 0.000021673 9 6 0.000000689 -0.000016510 -0.000086912 10 6 0.000012569 -0.000009611 -0.000041850 11 6 -0.000020776 -0.000081147 -0.000143311 12 6 -0.000015679 -0.000020736 -0.000098586 13 1 0.000010952 -0.000020259 -0.000056678 14 1 0.000004261 0.000042047 -0.000018018 15 1 -0.000002853 0.000001252 -0.000011852 16 1 -0.000001514 -0.000003919 -0.000010252 17 16 -0.000260731 0.000007672 0.000170754 18 8 -0.000003590 -0.000076575 -0.000146998 19 8 0.000231674 0.000129004 0.000186135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260731 RMS 0.000074915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321008 RMS 0.000099259 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36472 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89989 RFO step: Lambda=-4.14409089D-05 EMin= 7.99423417D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01066219 RMS(Int)= 0.00007055 Iteration 2 RMS(Cart)= 0.00008602 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R5 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R6 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R7 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R10 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66323 R11 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R12 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R13 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R14 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R15 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R16 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R17 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R18 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R19 3.17776 -0.00007 0.00000 -0.00047 -0.00047 3.17729 R20 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76631 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A5 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A8 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A9 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A10 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A11 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A12 2.09458 0.00000 0.00000 0.00007 0.00007 2.09466 A13 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A14 2.10593 0.00020 0.00000 -0.00078 -0.00077 2.10516 A15 2.09284 -0.00018 0.00000 0.00122 0.00119 2.09403 A16 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A17 2.11421 -0.00007 0.00000 -0.00132 -0.00131 2.11291 A18 2.07302 0.00003 0.00000 0.00132 0.00130 2.07431 A19 1.92629 -0.00018 0.00000 -0.00176 -0.00175 1.92454 A20 1.96748 0.00006 0.00000 0.00021 0.00021 1.96770 A21 1.96008 0.00022 0.00000 0.00346 0.00342 1.96351 A22 1.82643 0.00003 0.00000 -0.00058 -0.00059 1.82584 A23 1.90115 -0.00014 0.00000 -0.00203 -0.00203 1.89912 A24 1.87645 -0.00001 0.00000 0.00038 0.00039 1.87683 A25 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A26 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A27 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A28 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A29 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91389 A30 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A31 1.77244 0.00009 0.00000 0.00075 0.00068 1.77312 A32 1.80587 -0.00020 0.00000 -0.00148 -0.00147 1.80440 A33 1.91552 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A34 2.09280 -0.00024 0.00000 -0.00130 -0.00134 2.09146 D1 -3.13815 0.00005 0.00000 0.00295 0.00294 -3.13520 D2 -0.00297 -0.00004 0.00000 -0.00174 -0.00175 -0.00471 D3 0.00294 0.00003 0.00000 0.00182 0.00182 0.00477 D4 3.13812 -0.00006 0.00000 -0.00287 -0.00287 3.13526 D5 -0.00740 -0.00004 0.00000 -0.00188 -0.00189 -0.00929 D6 3.13960 -0.00001 0.00000 -0.00067 -0.00067 3.13893 D7 3.13469 -0.00002 0.00000 -0.00076 -0.00076 3.13393 D8 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00103 D9 0.01070 0.00009 0.00000 0.00424 0.00424 0.01494 D10 -3.11208 0.00019 0.00000 0.01088 0.01087 -3.10121 D11 -3.13732 0.00000 0.00000 -0.00046 -0.00046 -3.13778 D12 0.02308 0.00010 0.00000 0.00618 0.00617 0.02926 D13 -3.12812 0.00002 0.00000 0.00082 0.00083 -3.12729 D14 0.00806 -0.00001 0.00000 -0.00039 -0.00039 0.00768 D15 0.00993 0.00007 0.00000 0.00297 0.00298 0.01290 D16 -3.13708 0.00004 0.00000 0.00176 0.00176 -3.13532 D17 -0.00212 -0.00002 0.00000 -0.00045 -0.00045 -0.00257 D18 -3.09874 -0.00006 0.00000 -0.00256 -0.00255 -3.10129 D19 3.13592 0.00003 0.00000 0.00171 0.00171 3.13763 D20 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D21 -0.00816 -0.00006 0.00000 -0.00314 -0.00315 -0.01131 D22 3.08951 -0.00002 0.00000 -0.00115 -0.00115 3.08836 D23 3.11476 -0.00016 0.00000 -0.00976 -0.00976 3.10500 D24 -0.07075 -0.00012 0.00000 -0.00776 -0.00776 -0.07851 D25 1.76960 -0.00009 0.00000 -0.01167 -0.01167 1.75793 D26 -0.26567 -0.00004 0.00000 -0.00992 -0.00993 -0.27559 D27 -2.38855 -0.00024 0.00000 -0.01314 -0.01315 -2.40171 D28 -1.35309 0.00001 0.00000 -0.00498 -0.00498 -1.35807 D29 2.89483 0.00006 0.00000 -0.00323 -0.00323 2.89160 D30 0.77194 -0.00014 0.00000 -0.00645 -0.00646 0.76548 D31 -1.93418 0.00009 0.00000 0.01102 0.01102 -1.92316 D32 0.23616 0.00003 0.00000 0.01023 0.01024 0.24639 D33 2.22161 0.00016 0.00000 0.01150 0.01150 2.23311 D34 1.25183 0.00005 0.00000 0.00897 0.00897 1.26080 D35 -2.86102 -0.00001 0.00000 0.00818 0.00818 -2.85283 D36 -0.87557 0.00012 0.00000 0.00944 0.00945 -0.86612 D37 -0.52697 0.00021 0.00000 0.01707 0.01708 -0.50990 D38 -2.51326 0.00031 0.00000 0.01955 0.01956 -2.49370 D39 1.61233 0.00003 0.00000 0.01572 0.01571 1.62804 D40 -0.37395 0.00013 0.00000 0.01819 0.01819 -0.35576 D41 -2.70105 -0.00001 0.00000 0.01424 0.01424 -2.68681 D42 1.59585 0.00009 0.00000 0.01672 0.01672 1.61257 D43 1.06427 -0.00002 0.00000 0.00588 0.00586 1.07013 D44 -1.09313 0.00000 0.00000 0.00585 0.00584 -1.08729 D45 -3.11528 0.00005 0.00000 0.00635 0.00634 -3.10894 D46 -0.36392 -0.00012 0.00000 -0.01666 -0.01666 -0.38058 D47 1.53894 -0.00032 0.00000 -0.01869 -0.01870 1.52024 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064079 0.001800 NO RMS Displacement 0.010659 0.001200 NO Predicted change in Energy=-2.087863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999177 -1.055267 -0.159626 2 6 0 1.709886 -1.556238 0.028966 3 6 0 2.159611 1.207059 0.031168 4 6 0 3.226804 0.325401 -0.153300 5 1 0 3.831081 -1.742064 -0.310729 6 1 0 1.542244 -2.631549 0.028627 7 1 0 2.336521 2.282014 0.022471 8 1 0 4.233871 0.712252 -0.298208 9 6 0 0.633075 -0.677550 0.232043 10 6 0 0.864155 0.712683 0.225338 11 6 0 -0.731464 -1.200718 0.484100 12 6 0 -0.306210 1.642796 0.374445 13 1 0 -0.965717 -1.158279 1.570233 14 1 0 -0.835655 -2.268615 0.217826 15 1 0 -0.717170 1.646986 1.402042 16 1 0 -0.080997 2.685291 0.071626 17 16 0 -2.025573 -0.269384 -0.439699 18 8 0 -1.328468 1.256528 -0.551826 19 8 0 -3.148763 -0.229270 0.498250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395998 0.000000 3 C 2.420619 2.799655 0.000000 4 C 1.399321 2.423804 1.396513 0.000000 5 H 1.089305 2.156245 3.407056 2.159710 0.000000 6 H 2.154706 1.088300 3.887938 3.407990 2.478935 7 H 3.407304 3.889074 1.089450 2.156811 4.305570 8 H 2.160508 3.409338 2.157747 1.088501 2.487179 9 C 2.427862 1.404583 2.433602 2.807459 3.413947 10 C 2.798600 2.429367 1.400113 2.423935 3.887904 11 C 3.788565 2.508731 3.789572 4.289896 4.662792 12 C 4.300042 3.797080 2.527446 3.807391 5.389241 13 H 4.327056 3.113314 4.210847 4.769602 5.185373 14 H 4.039879 2.650081 4.592034 4.834277 4.725998 15 H 4.853063 4.246950 3.216940 4.440788 5.925017 16 H 4.851054 4.604308 2.684610 4.069547 5.920475 17 S 5.093541 3.978604 4.462888 5.293699 6.040349 18 O 4.922065 4.180976 3.536810 4.666510 5.972489 19 O 6.237967 5.058412 5.519062 6.432731 7.187573 6 7 8 9 10 6 H 0.000000 7 H 4.977351 0.000000 8 H 4.304960 2.483329 0.000000 9 C 2.164735 3.421209 3.895952 0.000000 10 C 3.417951 2.161439 3.410144 1.409323 0.000000 11 C 2.724791 4.664232 5.378291 1.482972 2.504808 12 C 4.669732 2.741627 4.683023 2.507297 1.502365 13 H 3.291952 5.013578 5.833153 2.139624 2.942393 14 H 2.412866 5.550595 5.903554 2.165377 3.431844 15 H 5.029621 3.410499 5.317648 2.931813 2.181318 16 H 5.559276 2.451417 4.758965 3.441560 2.192744 17 S 4.304471 5.074554 6.337528 2.772408 3.123661 18 O 4.867757 3.848842 5.594655 2.864046 2.389006 19 O 5.291223 6.051550 7.484924 3.817606 4.131013 11 12 13 14 15 11 C 0.000000 12 C 2.877227 0.000000 13 H 1.111917 3.116229 0.000000 14 H 1.105515 3.950187 1.754642 0.000000 15 H 2.992030 1.106735 2.821273 4.092474 0.000000 16 H 3.961604 1.108700 4.219193 5.013190 1.803552 17 S 1.842690 2.697307 2.439930 2.417679 2.962500 18 O 2.732693 1.432547 3.235122 3.641684 2.084166 19 O 2.605234 3.405886 2.603439 3.096455 3.201534 16 17 18 19 16 H 0.000000 17 S 3.573924 0.000000 18 O 1.996557 1.681349 0.000000 19 O 4.252982 1.463870 2.573661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984787 -0.944842 -0.183936 2 6 0 1.711844 -1.496004 -0.026934 3 6 0 2.065860 1.279194 0.078043 4 6 0 3.164541 0.441686 -0.126232 5 1 0 3.841289 -1.596961 -0.350457 6 1 0 1.581438 -2.575713 -0.067190 7 1 0 2.205626 2.359188 0.109355 8 1 0 4.158969 0.867660 -0.246624 9 6 0 0.603479 -0.662457 0.195729 10 6 0 0.786477 0.734208 0.240788 11 6 0 -0.744493 -1.240632 0.414567 12 6 0 -0.416652 1.617853 0.410348 13 1 0 -0.990267 -1.245143 1.498972 14 1 0 -0.809247 -2.301246 0.109495 15 1 0 -0.837148 1.571199 1.433025 16 1 0 -0.224729 2.677609 0.147101 17 16 0 -2.061246 -0.321576 -0.489315 18 8 0 -1.416215 1.230299 -0.539844 19 8 0 -3.193915 -0.353475 0.437485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215179 0.6898808 0.5680306 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0682257940 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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000225 -0.000290 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789047038029E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009223 -0.000026017 0.000019147 2 6 0.000007338 -0.000000084 0.000253200 3 6 0.000005515 0.000055008 0.000168791 4 6 0.000042692 0.000008104 -0.000076692 5 1 -0.000008267 -0.000003609 -0.000023958 6 1 -0.000017827 -0.000002057 -0.000119873 7 1 -0.000000404 0.000011699 -0.000030112 8 1 0.000002647 -0.000001444 0.000040838 9 6 -0.000008571 0.000091754 0.000120423 10 6 -0.000137155 -0.000202192 -0.000144364 11 6 0.000050603 0.000024530 -0.000379030 12 6 -0.000082264 0.000020493 0.000044123 13 1 0.000014098 -0.000016100 0.000129759 14 1 0.000042847 0.000060777 -0.000123706 15 1 0.000031252 0.000026121 0.000098924 16 1 -0.000016904 -0.000000276 -0.000048069 17 16 0.000026673 0.000046037 0.000128112 18 8 0.000102433 -0.000149649 -0.000303652 19 8 -0.000063927 0.000056905 0.000246139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379030 RMS 0.000106506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208318 RMS 0.000068902 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.37D-05 DEPred=-2.09D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 5.0454D-01 1.8928D-01 Trust test= 1.61D+00 RLast= 6.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07517 0.10064 0.11099 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36487 0.39018 0.40416 Eigenvalues --- 0.41666 0.44339 0.45369 0.45859 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.37047992D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67025 -1.67025 Iteration 1 RMS(Cart)= 0.02674995 RMS(Int)= 0.00046227 Iteration 2 RMS(Cart)= 0.00054501 RMS(Int)= 0.00011014 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R5 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65444 R6 2.63903 0.00005 -0.00032 0.00028 -0.00001 2.63901 R7 2.05876 0.00001 -0.00003 0.00011 0.00007 2.05884 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R10 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R11 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R12 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R13 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R14 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R15 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R16 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R17 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R18 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70679 R19 3.17729 -0.00008 -0.00078 -0.00090 -0.00170 3.17559 R20 2.76631 0.00021 -0.00011 0.00068 0.00056 2.76687 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09071 0.00000 -0.00041 -0.00019 -0.00058 2.09012 A5 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A8 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A9 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A10 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A11 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A12 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A13 2.08371 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A14 2.10516 0.00003 -0.00128 -0.00243 -0.00353 2.10163 A15 2.09403 -0.00009 0.00199 0.00259 0.00431 2.09834 A16 2.09518 0.00000 0.00014 -0.00019 -0.00002 2.09516 A17 2.11291 -0.00005 -0.00218 -0.00174 -0.00373 2.10918 A18 2.07431 0.00005 0.00217 0.00188 0.00382 2.07813 A19 1.92454 -0.00015 -0.00292 -0.00169 -0.00450 1.92004 A20 1.96770 -0.00001 0.00036 -0.00226 -0.00181 1.96589 A21 1.96351 0.00018 0.00572 0.00482 0.01014 1.97364 A22 1.82584 0.00006 -0.00098 0.00079 -0.00025 1.82559 A23 1.89912 -0.00006 -0.00339 -0.00066 -0.00398 1.89514 A24 1.87683 -0.00004 0.00065 -0.00126 -0.00044 1.87639 A25 1.96467 -0.00004 -0.00036 0.00043 0.00006 1.96472 A26 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A27 1.90159 0.00008 0.00258 -0.00051 0.00186 1.90346 A28 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A29 1.91389 0.00000 -0.00187 0.00208 0.00027 1.91415 A30 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A31 1.77312 0.00003 0.00114 0.00115 0.00165 1.77477 A32 1.80440 -0.00007 -0.00246 0.00008 -0.00228 1.80212 A33 1.91344 0.00002 -0.00346 0.00002 -0.00332 1.91012 A34 2.09146 -0.00015 -0.00225 -0.00160 -0.00425 2.08720 D1 -3.13520 -0.00005 0.00492 -0.00718 -0.00227 -3.13747 D2 -0.00471 0.00001 -0.00292 0.00290 -0.00003 -0.00475 D3 0.00477 -0.00003 0.00304 -0.00518 -0.00214 0.00262 D4 3.13526 0.00002 -0.00479 0.00489 0.00010 3.13535 D5 -0.00929 -0.00001 -0.00315 -0.00070 -0.00385 -0.01314 D6 3.13893 -0.00002 -0.00112 -0.00190 -0.00301 3.13592 D7 3.13393 -0.00002 -0.00128 -0.00269 -0.00398 3.12995 D8 -0.00103 -0.00003 0.00075 -0.00389 -0.00314 -0.00417 D9 0.01494 0.00001 0.00708 -0.00130 0.00581 0.02074 D10 -3.10121 0.00002 0.01816 -0.00412 0.01402 -3.08719 D11 -3.13778 0.00007 -0.00077 0.00880 0.00805 -3.12973 D12 0.02926 0.00007 0.01031 0.00598 0.01626 0.04552 D13 -3.12729 0.00002 0.00138 0.00273 0.00413 -3.12316 D14 0.00768 0.00002 -0.00065 0.00393 0.00329 0.01096 D15 0.01290 -0.00001 0.00497 -0.00309 0.00189 0.01479 D16 -3.13532 0.00000 0.00294 -0.00190 0.00105 -3.13427 D17 -0.00257 0.00003 -0.00075 0.00468 0.00394 0.00137 D18 -3.10129 0.00001 -0.00426 0.00621 0.00199 -3.09931 D19 3.13763 0.00000 0.00285 -0.00115 0.00169 3.13932 D20 0.03890 -0.00001 -0.00067 0.00038 -0.00026 0.03864 D21 -0.01131 -0.00003 -0.00525 -0.00247 -0.00774 -0.01905 D22 3.08836 -0.00002 -0.00192 -0.00405 -0.00601 3.08235 D23 3.10500 -0.00003 -0.01630 0.00025 -0.01605 3.08895 D24 -0.07851 -0.00002 -0.01297 -0.00133 -0.01432 -0.09283 D25 1.75793 -0.00005 -0.01949 -0.01275 -0.03221 1.72571 D26 -0.27559 -0.00003 -0.01658 -0.01122 -0.02787 -0.30346 D27 -2.40171 -0.00011 -0.02197 -0.01149 -0.03358 -2.43528 D28 -1.35807 -0.00005 -0.00831 -0.01554 -0.02385 -1.38192 D29 2.89160 -0.00003 -0.00540 -0.01402 -0.01951 2.87209 D30 0.76548 -0.00011 -0.01079 -0.01428 -0.02521 0.74027 D31 -1.92316 0.00008 0.01840 0.00726 0.02561 -1.89754 D32 0.24639 0.00005 0.01710 0.00697 0.02407 0.27046 D33 2.23311 0.00006 0.01921 0.00468 0.02393 2.25704 D34 1.26080 0.00007 0.01498 0.00882 0.02377 1.28457 D35 -2.85283 0.00003 0.01367 0.00853 0.02223 -2.83061 D36 -0.86612 0.00004 0.01578 0.00624 0.02209 -0.84403 D37 -0.50990 0.00017 0.02852 0.02350 0.05204 -0.45786 D38 -2.49370 0.00016 0.03267 0.02305 0.05579 -2.43790 D39 1.62804 0.00006 0.02624 0.02409 0.05024 1.67828 D40 -0.35576 0.00004 0.03038 0.02364 0.05400 -0.30176 D41 -2.68681 0.00009 0.02378 0.02405 0.04781 -2.63900 D42 1.61257 0.00007 0.02792 0.02360 0.05156 1.66414 D43 1.07013 0.00002 0.00979 0.00869 0.01832 1.08844 D44 -1.08729 0.00002 0.00976 0.00713 0.01685 -1.07044 D45 -3.10894 0.00002 0.01060 0.00683 0.01734 -3.09160 D46 -0.38058 -0.00015 -0.02783 -0.02166 -0.04943 -0.43001 D47 1.52024 -0.00020 -0.03123 -0.02106 -0.05236 1.46787 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158519 0.001800 NO RMS Displacement 0.026725 0.001200 NO Predicted change in Energy=-3.886771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000663 -1.053878 -0.151477 2 6 0 1.709472 -1.555817 0.020642 3 6 0 2.157756 1.206579 0.040495 4 6 0 3.228032 0.326643 -0.134007 5 1 0 3.833996 -1.739818 -0.298476 6 1 0 1.542048 -2.631114 0.009542 7 1 0 2.333874 2.281732 0.036641 8 1 0 4.236740 0.714676 -0.263220 9 6 0 0.629765 -0.679316 0.218324 10 6 0 0.859888 0.711110 0.215809 11 6 0 -0.731942 -1.210256 0.470153 12 6 0 -0.309233 1.644597 0.350689 13 1 0 -0.951038 -1.194373 1.560624 14 1 0 -0.834813 -2.272053 0.180757 15 1 0 -0.718086 1.667678 1.379233 16 1 0 -0.081939 2.681250 0.029765 17 16 0 -2.048641 -0.266667 -0.407004 18 8 0 -1.334349 1.245993 -0.566880 19 8 0 -3.125784 -0.194896 0.582135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395973 0.000000 3 C 2.420126 2.798603 0.000000 4 C 1.399228 2.423550 1.396506 0.000000 5 H 1.089296 2.156222 3.406749 2.159746 0.000000 6 H 2.154335 1.088310 3.886894 3.407562 2.478368 7 H 3.406801 3.888048 1.089490 2.156621 4.305292 8 H 2.160591 3.409222 2.157866 1.088465 2.487566 9 C 2.428623 1.404671 2.433717 2.808395 3.414505 10 C 2.798749 2.428753 1.400245 2.424519 3.888040 11 C 3.787245 2.506388 3.791577 4.290509 4.660367 12 C 4.299924 3.798256 2.524701 3.805808 5.389065 13 H 4.308940 3.095238 4.211883 4.759190 5.162394 14 H 4.037971 2.648022 4.590863 4.833116 4.723422 15 H 4.855825 4.257902 3.205511 4.433973 5.928506 16 H 4.846283 4.600214 2.681605 4.065330 5.915076 17 S 5.116685 3.996023 4.479339 5.316937 6.065259 18 O 4.924865 4.178537 3.544751 4.674175 5.974856 19 O 6.229719 5.054413 5.493023 6.415282 7.183370 6 7 8 9 10 6 H 0.000000 7 H 4.976322 0.000000 8 H 4.304657 2.483240 0.000000 9 C 2.164571 3.421229 3.896840 0.000000 10 C 3.417360 2.161387 3.410661 1.409343 0.000000 11 C 2.720668 4.667028 5.378755 1.483092 2.508039 12 C 4.671759 2.736893 4.680545 2.509942 1.502143 13 H 3.268877 5.019610 5.820989 2.136818 2.952769 14 H 2.409919 5.549622 5.902399 2.164073 3.431107 15 H 5.046174 3.390292 5.306238 2.944960 2.181417 16 H 5.555083 2.448636 4.754392 3.440273 2.191598 17 S 4.319394 5.088968 6.363153 2.781217 3.131051 18 O 4.861881 3.859126 5.604600 2.860263 2.390267 19 O 5.296384 6.019894 7.466505 3.804099 4.103733 11 12 13 14 15 11 C 0.000000 12 C 2.888450 0.000000 13 H 1.112377 3.152080 0.000000 14 H 1.105326 3.955409 1.754689 0.000000 15 H 3.018132 1.107067 2.877239 4.119642 0.000000 16 H 3.969920 1.108739 4.256679 5.012467 1.803629 17 S 1.842134 2.693059 2.436582 2.416695 2.950035 18 O 2.733403 1.432369 3.260152 3.631135 2.084455 19 O 2.602686 3.371982 2.585714 3.118371 3.146673 16 17 18 19 16 H 0.000000 17 S 3.570559 0.000000 18 O 1.996115 1.680450 0.000000 19 O 4.224017 1.464167 2.570143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992952 -0.936467 -0.172312 2 6 0 1.719038 -1.491992 -0.040874 3 6 0 2.063379 1.282059 0.094230 4 6 0 3.168262 0.449702 -0.097198 5 1 0 3.853424 -1.584920 -0.332511 6 1 0 1.592118 -2.571432 -0.096719 7 1 0 2.199211 2.362269 0.135269 8 1 0 4.163548 0.879394 -0.194795 9 6 0 0.604519 -0.664331 0.173426 10 6 0 0.782504 0.732622 0.229005 11 6 0 -0.739944 -1.254570 0.382228 12 6 0 -0.422562 1.616390 0.381340 13 1 0 -0.975514 -1.290033 1.468796 14 1 0 -0.798769 -2.307114 0.049908 15 1 0 -0.847094 1.583591 1.403247 16 1 0 -0.229488 2.672617 0.104916 17 16 0 -2.077944 -0.325993 -0.478562 18 8 0 -1.418435 1.217068 -0.567586 19 8 0 -3.171467 -0.333189 0.495062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255131 0.6888849 0.5675377 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977485848 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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000465 -0.000519 -0.000744 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789507731337E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013235 -0.000057518 -0.000023291 2 6 0.000088061 -0.000115640 0.000035167 3 6 0.000099119 0.000022907 -0.000148665 4 6 -0.000033842 0.000050797 -0.000077934 5 1 -0.000007732 0.000001961 0.000011904 6 1 0.000016215 -0.000027631 0.000039019 7 1 0.000021762 -0.000002893 0.000042616 8 1 -0.000004312 -0.000000021 0.000030287 9 6 0.000027412 0.000448181 0.000295366 10 6 -0.000139037 -0.000372650 -0.000139919 11 6 -0.000117946 0.000088912 -0.000288069 12 6 -0.000092054 0.000206968 0.000320203 13 1 0.000018793 -0.000016448 0.000246465 14 1 -0.000000561 -0.000041957 -0.000264453 15 1 0.000041126 -0.000009779 0.000025808 16 1 -0.000006912 0.000069763 -0.000020145 17 16 0.000375520 0.000105049 -0.000036110 18 8 0.000130984 -0.000288850 -0.000331814 19 8 -0.000403361 -0.000061152 0.000283563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448181 RMS 0.000164990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485308 RMS 0.000087539 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.61D-05 DEPred=-3.89D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3396D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36575 0.38992 0.40427 Eigenvalues --- 0.41663 0.44435 0.45407 0.45868 0.46143 Eigenvalues --- 0.90832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96303939D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35717 -0.58895 0.23178 Iteration 1 RMS(Cart)= 0.01028389 RMS(Int)= 0.00007522 Iteration 2 RMS(Cart)= 0.00008341 RMS(Int)= 0.00003299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R5 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R6 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R7 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R8 2.64608 0.00012 0.00011 0.00026 0.00036 2.64644 R9 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R10 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R11 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R12 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R13 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R14 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R15 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R16 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R17 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R18 2.70679 0.00016 -0.00007 0.00023 0.00018 2.70696 R19 3.17559 -0.00005 -0.00050 -0.00042 -0.00092 3.17467 R20 2.76687 0.00049 0.00022 0.00055 0.00077 2.76765 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A4 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A5 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A6 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A8 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A9 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A10 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A11 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A12 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A13 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A14 2.10163 -0.00014 -0.00108 -0.00121 -0.00223 2.09941 A15 2.09834 0.00008 0.00126 0.00137 0.00255 2.10089 A16 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A17 2.10918 0.00000 -0.00103 -0.00045 -0.00143 2.10775 A18 2.07813 0.00003 0.00106 0.00055 0.00155 2.07969 A19 1.92004 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A20 1.96589 -0.00003 -0.00070 -0.00104 -0.00170 1.96419 A21 1.97364 0.00001 0.00283 0.00145 0.00415 1.97779 A22 1.82559 0.00008 0.00005 0.00095 0.00098 1.82658 A23 1.89514 0.00006 -0.00095 0.00033 -0.00060 1.89455 A24 1.87639 -0.00007 -0.00025 -0.00151 -0.00170 1.87470 A25 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A26 1.97740 0.00004 -0.00041 0.00030 -0.00008 1.97731 A27 1.90346 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A28 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A29 1.91415 0.00010 0.00035 0.00037 0.00074 1.91489 A30 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A31 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A32 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A33 1.91012 0.00013 -0.00071 0.00118 0.00051 1.91063 A34 2.08720 0.00007 -0.00121 -0.00038 -0.00170 2.08550 D1 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13716 D2 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00570 D3 0.00262 -0.00001 -0.00119 0.00096 -0.00023 0.00240 D4 3.13535 0.00000 0.00070 -0.00220 -0.00150 3.13385 D5 -0.01314 0.00002 -0.00094 0.00063 -0.00031 -0.01346 D6 3.13592 -0.00001 -0.00092 -0.00084 -0.00176 3.13416 D7 3.12995 0.00002 -0.00125 0.00148 0.00023 3.13018 D8 -0.00417 -0.00002 -0.00123 0.00001 -0.00122 -0.00539 D9 0.02074 -0.00003 0.00109 0.00038 0.00147 0.02222 D10 -3.08719 -0.00011 0.00249 -0.00144 0.00105 -3.08614 D11 -3.12973 -0.00001 0.00298 -0.00279 0.00019 -3.12954 D12 0.04552 -0.00009 0.00438 -0.00461 -0.00023 0.04528 D13 -3.12316 -0.00004 0.00128 -0.00260 -0.00131 -3.12447 D14 0.01096 -0.00001 0.00126 -0.00113 0.00014 0.01110 D15 0.01479 -0.00001 -0.00001 0.00107 0.00106 0.01585 D16 -3.13427 0.00003 -0.00003 0.00254 0.00251 -3.13176 D17 0.00137 -0.00002 0.00151 -0.00204 -0.00053 0.00084 D18 -3.09931 -0.00001 0.00130 -0.00213 -0.00082 -3.10013 D19 3.13932 0.00001 0.00021 0.00164 0.00185 3.14116 D20 0.03864 0.00002 0.00000 0.00155 0.00156 0.04020 D21 -0.01905 0.00004 -0.00204 0.00131 -0.00073 -0.01978 D22 3.08235 0.00003 -0.00188 0.00138 -0.00051 3.08184 D23 3.08895 0.00011 -0.00347 0.00307 -0.00040 3.08855 D24 -0.09283 0.00010 -0.00332 0.00314 -0.00018 -0.09301 D25 1.72571 -0.00002 -0.00880 -0.00686 -0.01565 1.71007 D26 -0.30346 -0.00008 -0.00765 -0.00727 -0.01495 -0.31841 D27 -2.43528 0.00004 -0.00894 -0.00557 -0.01455 -2.44983 D28 -1.38192 -0.00009 -0.00736 -0.00866 -0.01602 -1.39794 D29 2.87209 -0.00016 -0.00622 -0.00908 -0.01532 2.85677 D30 0.74027 -0.00004 -0.00751 -0.00738 -0.01492 0.72535 D31 -1.89754 -0.00001 0.00659 -0.00049 0.00609 -1.89145 D32 0.27046 0.00003 0.00622 0.00007 0.00630 0.27676 D33 2.25704 -0.00002 0.00588 -0.00020 0.00569 2.26273 D34 1.28457 0.00000 0.00641 -0.00057 0.00584 1.29041 D35 -2.83061 0.00004 0.00604 0.00000 0.00605 -2.82456 D36 -0.84403 -0.00001 0.00570 -0.00028 0.00544 -0.83859 D37 -0.45786 0.00007 0.01463 0.00866 0.02329 -0.43457 D38 -2.43790 -0.00008 0.01539 0.00708 0.02249 -2.41541 D39 1.67828 0.00008 0.01430 0.00961 0.02389 1.70217 D40 -0.30176 -0.00008 0.01507 0.00803 0.02309 -0.27867 D41 -2.63900 0.00016 0.01378 0.01013 0.02390 -2.61510 D42 1.66414 0.00000 0.01454 0.00854 0.02310 1.68724 D43 1.08844 0.00005 0.00518 0.00356 0.00870 1.09714 D44 -1.07044 0.00007 0.00466 0.00396 0.00861 -1.06183 D45 -3.09160 0.00002 0.00472 0.00347 0.00817 -3.08342 D46 -0.43001 -0.00011 -0.01379 -0.00740 -0.02118 -0.45119 D47 1.46787 0.00000 -0.01437 -0.00628 -0.02067 1.44720 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058820 0.001800 NO RMS Displacement 0.010279 0.001200 NO Predicted change in Energy=-7.039799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001130 -1.053427 -0.147433 2 6 0 1.709485 -1.555482 0.020311 3 6 0 2.156745 1.206593 0.040726 4 6 0 3.227997 0.327149 -0.129475 5 1 0 3.835150 -1.739253 -0.290858 6 1 0 1.542657 -2.630916 0.009136 7 1 0 2.332873 2.281752 0.038452 8 1 0 4.237174 0.715525 -0.253602 9 6 0 0.628584 -0.679361 0.215245 10 6 0 0.858279 0.710934 0.212562 11 6 0 -0.732581 -1.214207 0.463583 12 6 0 -0.310100 1.646044 0.343613 13 1 0 -0.946983 -1.213744 1.555654 14 1 0 -0.834305 -2.272051 0.159029 15 1 0 -0.718135 1.674982 1.372400 16 1 0 -0.082284 2.680890 0.016752 17 16 0 -2.056837 -0.264081 -0.393862 18 8 0 -1.335447 1.242646 -0.571746 19 8 0 -3.116993 -0.181920 0.613261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395902 0.000000 3 C 2.419934 2.798127 0.000000 4 C 1.399207 2.423347 1.396414 0.000000 5 H 1.089274 2.156166 3.406611 2.159791 0.000000 6 H 2.154096 1.088355 3.886461 3.407306 2.478020 7 H 3.406543 3.887583 1.089492 2.156367 4.305085 8 H 2.160618 3.409063 2.157769 1.088431 2.487759 9 C 2.429081 1.404967 2.433630 2.808708 3.414905 10 C 2.798995 2.428611 1.400435 2.424838 3.888265 11 C 3.786791 2.505323 3.793057 4.291115 4.659294 12 C 4.300292 3.799080 2.523921 3.805446 5.389423 13 H 4.302766 3.087213 4.217364 4.758620 5.153112 14 H 4.036028 2.646428 4.589264 4.831291 4.721238 15 H 4.856649 4.261148 3.202761 4.432182 5.929235 16 H 4.845567 4.599706 2.680929 4.064411 5.914269 17 S 5.125116 4.003053 4.483973 5.324370 6.074722 18 O 4.925230 4.177518 3.545677 4.675335 5.975424 19 O 6.226525 5.053034 5.483437 6.408565 7.181575 6 7 8 9 10 6 H 0.000000 7 H 4.975903 0.000000 8 H 4.304430 2.482887 0.000000 9 C 2.164851 3.421117 3.897107 0.000000 10 C 3.417268 2.161530 3.410904 1.409144 0.000000 11 C 2.718510 4.668990 5.379283 1.483409 2.509982 12 C 4.673004 2.735426 4.679769 2.510998 1.502236 13 H 3.255519 5.027708 5.819877 2.136509 2.960954 14 H 2.408569 5.548214 5.900490 2.163301 3.430147 15 H 5.050785 3.384706 5.302785 2.948829 2.181672 16 H 5.554798 2.448013 4.753260 3.440352 2.191741 17 S 4.326739 5.092908 6.371332 2.784772 3.133098 18 O 4.860596 3.861172 5.606530 2.858475 2.389621 19 O 5.298575 6.008421 7.459266 3.799371 4.093964 11 12 13 14 15 11 C 0.000000 12 C 2.893772 0.000000 13 H 1.112918 3.170654 0.000000 14 H 1.105503 3.957314 1.755925 0.000000 15 H 3.028790 1.107128 2.903565 4.130961 0.000000 16 H 3.974208 1.108894 4.275991 5.011727 1.803868 17 S 1.841631 2.691382 2.436031 2.414998 2.944786 18 O 2.733400 1.432462 3.272702 3.624675 2.085112 19 O 2.602584 3.360478 2.581029 3.128201 3.127123 16 17 18 19 16 H 0.000000 17 S 3.569358 0.000000 18 O 1.996320 1.679962 0.000000 19 O 4.214376 1.464575 2.570513 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995931 -0.933381 -0.167169 2 6 0 1.721981 -1.490552 -0.044061 3 6 0 2.061866 1.283225 0.097901 4 6 0 3.168994 0.452847 -0.088406 5 1 0 3.858111 -1.580549 -0.323168 6 1 0 1.597009 -2.570132 -0.102422 7 1 0 2.196368 2.363442 0.142986 8 1 0 4.164379 0.884003 -0.177825 9 6 0 0.604923 -0.664889 0.166638 10 6 0 0.780785 0.732010 0.225233 11 6 0 -0.738581 -1.260793 0.367629 12 6 0 -0.424871 1.615919 0.372917 13 1 0 -0.971264 -1.313987 1.454651 14 1 0 -0.794229 -2.308112 0.018111 15 1 0 -0.851046 1.586460 1.394308 16 1 0 -0.231686 2.671380 0.093046 17 16 0 -2.083852 -0.326578 -0.474447 18 8 0 -1.418266 1.212496 -0.577012 19 8 0 -3.163257 -0.326693 0.515434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259762 0.6886176 0.5673988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0993076737 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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000286 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789613323465E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070236 -0.000107095 -0.000024493 2 6 0.000079008 -0.000069491 0.000141406 3 6 0.000119187 0.000001352 0.000023594 4 6 -0.000033252 0.000100894 -0.000018562 5 1 -0.000003074 0.000002986 -0.000013016 6 1 -0.000003803 -0.000001678 0.000018719 7 1 -0.000008218 0.000003483 -0.000028984 8 1 0.000003001 0.000001227 -0.000039936 9 6 -0.000039220 0.000331280 0.000113781 10 6 -0.000106064 -0.000269970 -0.000123790 11 6 -0.000040038 0.000077011 -0.000025580 12 6 -0.000004229 0.000154736 0.000226948 13 1 0.000053361 -0.000017781 0.000046573 14 1 0.000000204 -0.000035674 -0.000182908 15 1 0.000029290 -0.000020560 -0.000025779 16 1 -0.000008516 -0.000007006 0.000019800 17 16 0.000227443 0.000127030 -0.000086542 18 8 0.000016925 -0.000219542 -0.000179977 19 8 -0.000211769 -0.000051201 0.000158747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331280 RMS 0.000107304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259584 RMS 0.000058193 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-7.04D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4853D-01 2.3303D-01 Trust test= 1.50D+00 RLast= 7.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11838 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33467 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40389 Eigenvalues --- 0.41696 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04298848D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77446 -0.66352 -0.57902 0.46809 Iteration 1 RMS(Cart)= 0.00773877 RMS(Int)= 0.00004052 Iteration 2 RMS(Cart)= 0.00004970 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R5 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R6 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R7 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R10 2.66290 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R11 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R12 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R13 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R14 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R15 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R16 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R17 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R18 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R19 3.17467 -0.00009 -0.00068 -0.00039 -0.00107 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A5 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A7 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A8 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A9 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A10 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A11 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A12 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A13 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A14 2.09941 -0.00014 -0.00176 -0.00058 -0.00233 2.09708 A15 2.10089 0.00009 0.00190 0.00057 0.00248 2.10338 A16 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A17 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A18 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A19 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A20 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A21 1.97779 -0.00001 0.00273 0.00050 0.00323 1.98102 A22 1.82658 0.00005 0.00101 0.00037 0.00138 1.82795 A23 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A24 1.87470 -0.00005 -0.00155 -0.00060 -0.00213 1.87256 A25 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A26 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A27 1.90252 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A28 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A29 1.91489 0.00006 0.00113 -0.00053 0.00058 1.91548 A30 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A31 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77600 A32 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A33 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 D1 -3.13716 -0.00002 -0.00138 0.00097 -0.00041 -3.13756 D2 -0.00570 0.00003 0.00007 0.00111 0.00118 -0.00452 D3 0.00240 -0.00001 -0.00127 0.00145 0.00018 0.00258 D4 3.13385 0.00005 0.00019 0.00158 0.00178 3.13563 D5 -0.01346 0.00002 0.00021 0.00094 0.00115 -0.01230 D6 3.13416 0.00002 -0.00138 0.00232 0.00093 3.13510 D7 3.13018 0.00001 0.00009 0.00046 0.00056 3.13074 D8 -0.00539 0.00001 -0.00150 0.00184 0.00034 -0.00505 D9 0.02222 -0.00006 -0.00020 -0.00272 -0.00292 0.01929 D10 -3.08614 -0.00011 -0.00272 -0.00153 -0.00424 -3.09038 D11 -3.12954 -0.00001 0.00126 -0.00258 -0.00133 -3.13087 D12 0.04528 -0.00005 -0.00127 -0.00139 -0.00264 0.04264 D13 -3.12447 0.00000 -0.00094 0.00041 -0.00054 -3.12501 D14 0.01110 0.00000 0.00065 -0.00097 -0.00032 0.01078 D15 0.01585 -0.00004 -0.00036 -0.00135 -0.00171 0.01414 D16 -3.13176 -0.00004 0.00123 -0.00273 -0.00149 -3.13326 D17 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D18 -3.10013 0.00001 0.00078 -0.00110 -0.00032 -3.10045 D19 3.14116 -0.00003 0.00082 -0.00205 -0.00123 3.13994 D20 0.04020 -0.00003 0.00136 -0.00286 -0.00150 0.03870 D21 -0.01978 0.00005 0.00005 0.00231 0.00236 -0.01742 D22 3.08184 0.00004 -0.00052 0.00311 0.00258 3.08442 D23 3.08855 0.00008 0.00248 0.00109 0.00359 3.09214 D24 -0.09301 0.00008 0.00191 0.00189 0.00381 -0.08920 D25 1.71007 -0.00002 -0.01023 -0.00457 -0.01479 1.69528 D26 -0.31841 -0.00006 -0.01002 -0.00467 -0.01470 -0.33311 D27 -2.44983 0.00003 -0.00883 -0.00399 -0.01281 -2.46264 D28 -1.39794 -0.00007 -0.01272 -0.00335 -0.01607 -1.41401 D29 2.85677 -0.00010 -0.01252 -0.00345 -0.01598 2.84079 D30 0.72535 -0.00001 -0.01133 -0.00277 -0.01409 0.71126 D31 -1.89145 -0.00002 0.00240 -0.00091 0.00150 -1.88995 D32 0.27676 0.00000 0.00276 -0.00078 0.00198 0.27874 D33 2.26273 -0.00003 0.00168 -0.00001 0.00167 2.26440 D34 1.29041 -0.00002 0.00296 -0.00171 0.00125 1.29167 D35 -2.82456 0.00000 0.00332 -0.00158 0.00173 -2.82283 D36 -0.83859 -0.00002 0.00224 -0.00082 0.00142 -0.83716 D37 -0.43457 0.00002 0.01582 0.00251 0.01832 -0.41624 D38 -2.41541 -0.00006 0.01445 0.00259 0.01704 -2.39838 D39 1.70217 0.00003 0.01672 0.00279 0.01952 1.72169 D40 -0.27867 -0.00006 0.01536 0.00287 0.01823 -0.26044 D41 -2.61510 0.00010 0.01715 0.00307 0.02023 -2.59488 D42 1.68724 0.00001 0.01578 0.00315 0.01894 1.70618 D43 1.09714 0.00002 0.00602 0.00099 0.00703 1.10417 D44 -1.06183 0.00004 0.00580 0.00166 0.00747 -1.05436 D45 -3.08342 0.00001 0.00528 0.00153 0.00682 -3.07660 D46 -0.45119 -0.00003 -0.01409 -0.00170 -0.01579 -0.46698 D47 1.44720 0.00000 -0.01307 -0.00226 -0.01532 1.43188 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039941 0.001800 NO RMS Displacement 0.007736 0.001200 NO Predicted change in Energy=-4.052726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001312 -1.053231 -0.143008 2 6 0 1.709757 -1.555128 0.024564 3 6 0 2.156068 1.206766 0.040180 4 6 0 3.227647 0.327593 -0.128134 5 1 0 3.835608 -1.739107 -0.284435 6 1 0 1.543282 -2.630655 0.015422 7 1 0 2.331803 2.281984 0.036012 8 1 0 4.236665 0.716141 -0.252983 9 6 0 0.627812 -0.678864 0.214854 10 6 0 0.857276 0.711046 0.211189 11 6 0 -0.733246 -1.217010 0.457484 12 6 0 -0.310447 1.647283 0.340489 13 1 0 -0.945407 -1.231146 1.550170 14 1 0 -0.833383 -2.270865 0.137893 15 1 0 -0.718448 1.678523 1.369121 16 1 0 -0.082233 2.681310 0.011241 17 16 0 -2.061941 -0.260924 -0.385481 18 8 0 -1.335225 1.241233 -0.574641 19 8 0 -3.110493 -0.172877 0.633808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.419831 2.797766 0.000000 4 C 1.399330 2.423209 1.396265 0.000000 5 H 1.089255 2.156054 3.406523 2.159930 0.000000 6 H 2.153884 1.088373 3.886119 3.407187 2.477807 7 H 3.406457 3.887223 1.089493 2.156184 4.305031 8 H 2.160756 3.408952 2.157670 1.088427 2.487987 9 C 2.429346 1.405224 2.433451 2.808868 3.415166 10 C 2.799111 2.428394 1.400659 2.425044 3.888362 11 C 3.786072 2.503998 3.794334 4.291552 4.658052 12 C 4.300499 3.799535 2.523477 3.805167 5.389614 13 H 4.298267 3.079340 4.224055 4.760331 5.146057 14 H 4.033166 2.644369 4.586969 4.828532 4.718115 15 H 4.856504 4.261515 3.201794 4.431530 5.929070 16 H 4.845497 4.599870 2.680505 4.063830 5.914135 17 S 5.130602 4.008591 4.486302 5.328445 6.080816 18 O 4.925082 4.177391 3.545183 4.674817 5.975296 19 O 6.223555 5.051397 5.476539 6.403363 7.179454 6 7 8 9 10 6 H 0.000000 7 H 4.975562 0.000000 8 H 4.304346 2.482717 0.000000 9 C 2.165028 3.420847 3.897272 0.000000 10 C 3.417001 2.161658 3.411122 1.408730 0.000000 11 C 2.715951 4.670667 5.379763 1.483559 2.511538 12 C 4.673621 2.734417 4.679259 2.511389 1.502276 13 H 3.241551 5.037347 5.822127 2.136142 2.968947 14 H 2.406862 5.545920 5.897489 2.162286 3.428629 15 H 5.051430 3.383102 5.301939 2.949919 2.181679 16 H 5.555113 2.446966 4.752324 3.440406 2.191938 17 S 4.332895 5.094019 6.375316 2.787445 3.134098 18 O 4.860606 3.860461 5.605814 2.857200 2.388658 19 O 5.299122 6.000191 7.453690 3.795586 4.086945 11 12 13 14 15 11 C 0.000000 12 C 2.897693 0.000000 13 H 1.113183 3.186198 0.000000 14 H 1.105792 3.958080 1.757297 0.000000 15 H 3.035690 1.107035 2.924118 4.138454 0.000000 16 H 3.977417 1.108917 4.291932 5.010419 1.803937 17 S 1.841228 2.689985 2.436129 2.413117 2.940248 18 O 2.733243 1.432658 3.283205 3.618616 2.085628 19 O 2.602424 3.352504 2.578226 3.135716 3.112916 16 17 18 19 16 H 0.000000 17 S 3.568386 0.000000 18 O 1.996765 1.679397 0.000000 19 O 4.207652 1.464980 2.571309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997752 -0.931244 -0.163204 2 6 0 1.724251 -1.489678 -0.043028 3 6 0 2.060465 1.284140 0.099761 4 6 0 3.168912 0.455357 -0.084693 5 1 0 3.860994 -1.577433 -0.317244 6 1 0 1.600698 -2.569431 -0.101544 7 1 0 2.193524 2.364524 0.145153 8 1 0 4.163855 0.887816 -0.172674 9 6 0 0.605163 -0.665161 0.163047 10 6 0 0.779427 0.731442 0.223491 11 6 0 -0.737706 -1.265749 0.355261 12 6 0 -0.426621 1.615162 0.369505 13 1 0 -0.969004 -1.335711 1.441899 14 1 0 -0.790189 -2.307763 -0.011109 15 1 0 -0.854205 1.585695 1.390205 16 1 0 -0.233582 2.670628 0.089460 17 16 0 -2.087653 -0.326082 -0.472259 18 8 0 -1.417678 1.209945 -0.582396 19 8 0 -3.157258 -0.323273 0.528791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257682 0.6885830 0.5673919 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1082356949 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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000106 -0.000219 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668739813E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060101 -0.000077229 -0.000011729 2 6 0.000098889 -0.000044237 -0.000001343 3 6 0.000095025 -0.000008526 -0.000046148 4 6 -0.000024336 0.000081616 0.000030333 5 1 0.000011188 0.000008258 0.000009754 6 1 -0.000005774 0.000003511 0.000035009 7 1 -0.000014309 0.000005768 0.000003982 8 1 0.000006001 -0.000009119 -0.000027994 9 6 -0.000050625 0.000112367 0.000030487 10 6 -0.000022194 -0.000049475 -0.000026206 11 6 -0.000009236 -0.000023695 0.000118483 12 6 0.000046448 0.000066754 0.000046465 13 1 0.000019054 -0.000011519 -0.000079665 14 1 -0.000009807 -0.000017726 -0.000044257 15 1 -0.000004614 -0.000009269 -0.000005058 16 1 -0.000016288 -0.000046183 0.000029861 17 16 0.000016424 0.000094069 -0.000024206 18 8 -0.000073529 -0.000061248 -0.000030582 19 8 -0.000002216 -0.000014116 -0.000007187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118483 RMS 0.000045781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081683 RMS 0.000022804 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.54D-06 DEPred=-4.05D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 8.4853D-01 1.9457D-01 Trust test= 1.37D+00 RLast= 6.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24541 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38415 0.40341 Eigenvalues --- 0.41688 0.43963 0.45300 0.45833 0.46166 Eigenvalues --- 0.89673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.80906098D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52488 -0.66912 -0.03311 0.39586 -0.21851 Iteration 1 RMS(Cart)= 0.00229649 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R5 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R6 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R7 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R10 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R11 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R12 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R13 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R14 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R15 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R16 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R17 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R18 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A5 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A6 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A8 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A9 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A10 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A11 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A12 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A13 2.08229 0.00000 0.00004 -0.00005 -0.00002 2.08227 A14 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A15 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A16 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A17 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A18 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A19 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A20 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A21 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A22 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A23 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A24 1.87256 0.00000 -0.00071 0.00006 -0.00069 1.87188 A25 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A26 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A27 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A28 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A29 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A30 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A31 1.77600 0.00001 0.00004 0.00022 0.00036 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 -3.13756 0.00001 0.00079 -0.00033 0.00045 -3.13712 D2 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D3 0.00258 0.00000 0.00091 -0.00046 0.00044 0.00302 D4 3.13563 0.00000 0.00051 -0.00019 0.00031 3.13594 D5 -0.01230 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13510 0.00001 0.00113 0.00001 0.00114 3.13624 D7 3.13074 0.00001 0.00080 0.00034 0.00114 3.13188 D8 -0.00505 0.00001 0.00101 0.00014 0.00115 -0.00390 D9 0.01929 -0.00002 -0.00185 -0.00023 -0.00209 0.01721 D10 -3.09038 -0.00003 -0.00249 -0.00049 -0.00298 -3.09336 D11 -3.13087 -0.00002 -0.00225 0.00004 -0.00222 -3.13309 D12 0.04264 -0.00003 -0.00289 -0.00022 -0.00311 0.03953 D13 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D14 0.01078 -0.00001 -0.00086 -0.00025 -0.00111 0.00967 D15 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D16 -3.13326 -0.00001 -0.00095 0.00015 -0.00080 -3.13405 D17 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D18 -3.10045 -0.00001 -0.00096 -0.00061 -0.00157 -3.10202 D19 3.13994 -0.00001 -0.00084 0.00015 -0.00069 3.13925 D20 0.03870 -0.00001 -0.00105 -0.00020 -0.00126 0.03744 D21 -0.01742 0.00002 0.00203 0.00039 0.00242 -0.01499 D22 3.08442 0.00003 0.00224 0.00074 0.00299 3.08742 D23 3.09214 0.00003 0.00266 0.00065 0.00330 3.09544 D24 -0.08920 0.00003 0.00287 0.00100 0.00387 -0.08533 D25 1.69528 -0.00001 -0.00234 -0.00069 -0.00304 1.69224 D26 -0.33311 -0.00003 -0.00278 -0.00060 -0.00337 -0.33648 D27 -2.46264 -0.00001 -0.00154 -0.00079 -0.00232 -2.46496 D28 -1.41401 -0.00002 -0.00298 -0.00095 -0.00394 -1.41795 D29 2.84079 -0.00003 -0.00342 -0.00086 -0.00427 2.83652 D30 0.71126 -0.00001 -0.00218 -0.00105 -0.00322 0.70804 D31 -1.88995 -0.00001 -0.00223 0.00009 -0.00213 -1.89208 D32 0.27874 -0.00001 -0.00190 -0.00005 -0.00195 0.27679 D33 2.26440 -0.00001 -0.00167 -0.00016 -0.00184 2.26256 D34 1.29167 -0.00002 -0.00244 -0.00026 -0.00270 1.28897 D35 -2.82283 -0.00001 -0.00212 -0.00040 -0.00252 -2.82535 D36 -0.83716 -0.00002 -0.00189 -0.00052 -0.00241 -0.83958 D37 -0.41624 0.00000 0.00076 0.00038 0.00114 -0.41510 D38 -2.39838 -0.00002 0.00008 0.00053 0.00059 -2.39778 D39 1.72169 0.00000 0.00132 0.00044 0.00178 1.72346 D40 -0.26044 -0.00001 0.00064 0.00059 0.00123 -0.25922 D41 -2.59488 0.00001 0.00180 0.00023 0.00203 -2.59285 D42 1.70618 0.00000 0.00112 0.00037 0.00148 1.70766 D43 1.10417 0.00000 0.00047 -0.00021 0.00027 1.10445 D44 -1.05436 0.00000 0.00097 -0.00040 0.00058 -1.05379 D45 -3.07660 0.00000 0.00071 -0.00022 0.00050 -3.07611 D46 -0.46698 0.00002 -0.00011 0.00023 0.00012 -0.46686 D47 1.43188 0.00001 0.00014 0.00020 0.00035 1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010541 0.001800 NO RMS Displacement 0.002297 0.001200 NO Predicted change in Energy=-5.362729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001429 -1.053342 -0.141715 2 6 0 1.710115 -1.555109 0.027310 3 6 0 2.156056 1.206920 0.038126 4 6 0 3.227507 0.327672 -0.129920 5 1 0 3.835916 -1.739246 -0.281887 6 1 0 1.543812 -2.630678 0.021000 7 1 0 2.331546 2.282178 0.032613 8 1 0 4.236326 0.716052 -0.256982 9 6 0 0.627850 -0.678548 0.215639 10 6 0 0.857358 0.711241 0.211023 11 6 0 -0.733519 -1.217161 0.456039 12 6 0 -0.310206 1.647498 0.342102 13 1 0 -0.946469 -1.234282 1.548342 14 1 0 -0.833293 -2.270150 0.133067 15 1 0 -0.717991 1.676989 1.370832 16 1 0 -0.082194 2.681962 0.014540 17 16 0 -2.061871 -0.259527 -0.385983 18 8 0 -1.335171 1.242623 -0.573522 19 8 0 -3.110794 -0.173020 0.633122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.419873 2.797818 0.000000 4 C 1.399447 2.423234 1.396182 0.000000 5 H 1.089257 2.156048 3.406499 2.159955 0.000000 6 H 2.153860 1.088369 3.886168 3.407263 2.477930 7 H 3.406587 3.887284 1.089498 2.156214 4.305101 8 H 2.160790 3.408920 2.157676 1.088439 2.487858 9 C 2.429413 1.405391 2.433499 2.808934 3.415304 10 C 2.799146 2.428433 1.400788 2.425072 3.888400 11 C 3.786025 2.503870 3.794795 4.291805 4.657988 12 C 4.300644 3.799668 2.523679 3.805280 5.389780 13 H 4.298247 3.077971 4.226805 4.762178 5.145477 14 H 4.032520 2.644124 4.586419 4.827830 4.717580 15 H 4.855573 4.259953 3.202689 4.431689 5.927918 16 H 4.846199 4.600576 2.680684 4.064194 5.914942 17 S 5.130967 4.009641 4.485671 5.328029 6.081472 18 O 4.925851 4.178764 3.544581 4.674607 5.976348 19 O 6.223714 5.051569 5.477040 6.403670 7.179631 6 7 8 9 10 6 H 0.000000 7 H 4.975622 0.000000 8 H 4.304360 2.482903 0.000000 9 C 2.165105 3.420816 3.897356 0.000000 10 C 3.416980 2.161690 3.411228 1.408620 0.000000 11 C 2.715424 4.671112 5.380063 1.483652 2.511904 12 C 4.673679 2.734493 4.679471 2.511261 1.502319 13 H 3.237930 5.040666 5.824463 2.136216 2.971073 14 H 2.406900 5.545267 5.896659 2.162164 3.428275 15 H 5.049138 3.384783 5.302682 2.948612 2.181639 16 H 5.555905 2.446690 4.752699 3.440586 2.192055 17 S 4.334621 5.092897 6.374613 2.787854 3.133800 18 O 4.862556 3.859130 5.605270 2.857818 2.388527 19 O 5.299069 6.000640 7.454054 3.795697 4.087336 11 12 13 14 15 11 C 0.000000 12 C 2.898008 0.000000 13 H 1.113000 3.188182 0.000000 14 H 1.105916 3.957939 1.757508 0.000000 15 H 3.035324 1.106998 2.925613 4.138268 0.000000 16 H 3.977727 1.108784 4.293773 5.010151 1.803812 17 S 1.841354 2.689829 2.436367 2.412763 2.939814 18 O 2.733591 1.432775 3.284579 3.618110 2.085689 19 O 2.602504 3.352950 2.578413 3.136084 3.113239 16 17 18 19 16 H 0.000000 17 S 3.568178 0.000000 18 O 1.996864 1.679201 0.000000 19 O 4.207848 1.465025 2.571551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998023 -0.931131 -0.162457 2 6 0 1.724844 -1.489791 -0.041030 3 6 0 2.060239 1.284359 0.098208 4 6 0 3.168709 0.455783 -0.086397 5 1 0 3.861556 -1.577158 -0.315563 6 1 0 1.601620 -2.569701 -0.097201 7 1 0 2.192867 2.364838 0.142738 8 1 0 4.163415 0.888397 -0.176436 9 6 0 0.605308 -0.665213 0.163503 10 6 0 0.779369 0.731318 0.223618 11 6 0 -0.737690 -1.266528 0.353235 12 6 0 -0.426719 1.614687 0.371854 13 1 0 -0.969601 -1.340021 1.439321 14 1 0 -0.789594 -2.307359 -0.016937 15 1 0 -0.853979 1.582933 1.392582 16 1 0 -0.234144 2.670671 0.093980 17 16 0 -2.087583 -0.325230 -0.472798 18 8 0 -1.417953 1.210896 -0.580644 19 8 0 -3.157461 -0.324625 0.528030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254786 0.6885694 0.5673296 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008959051 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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000004 -0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677482685E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039310 -0.000026149 0.000002255 2 6 0.000039862 0.000012138 -0.000005104 3 6 0.000030888 -0.000024943 0.000001596 4 6 -0.000025317 0.000040214 0.000013750 5 1 0.000006340 0.000005130 0.000005501 6 1 -0.000007495 0.000003694 0.000002829 7 1 -0.000009900 -0.000000360 -0.000005250 8 1 -0.000000276 -0.000006970 -0.000008801 9 6 -0.000026933 0.000017673 -0.000010024 10 6 -0.000014925 -0.000016027 0.000006288 11 6 0.000044560 -0.000005761 0.000041017 12 6 0.000042191 -0.000010097 -0.000034934 13 1 -0.000008242 -0.000004418 -0.000027806 14 1 -0.000002130 0.000011263 0.000002427 15 1 -0.000007365 -0.000005736 0.000009205 16 1 -0.000001601 -0.000006223 0.000008424 17 16 -0.000032360 0.000024212 0.000011081 18 8 -0.000031498 -0.000007861 0.000019775 19 8 0.000043511 0.000000220 -0.000032231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044560 RMS 0.000020658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053560 RMS 0.000010867 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.74D-07 DEPred=-5.36D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31379 0.32520 0.32693 Eigenvalues --- 0.32968 0.33074 0.33638 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38089 0.40371 Eigenvalues --- 0.41698 0.43767 0.45229 0.45796 0.46242 Eigenvalues --- 0.90296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.22451349D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23075 -0.25689 -0.04046 0.08533 -0.01873 Iteration 1 RMS(Cart)= 0.00052113 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R5 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R6 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R7 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R10 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R11 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R12 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R13 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R14 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R15 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R16 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R17 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R18 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A5 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A8 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A9 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A10 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A11 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A12 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A13 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A14 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A15 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A16 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A17 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A18 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A19 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A20 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A21 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A22 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A23 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A24 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A25 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A26 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A27 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A28 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A29 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A30 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A31 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08404 -0.00001 0.00005 0.00000 0.00004 2.08408 D1 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D2 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00430 D3 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D4 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D5 -0.01117 0.00000 0.00018 0.00011 0.00029 -0.01089 D6 3.13624 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13188 0.00000 0.00016 0.00014 0.00030 3.13217 D8 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00039 0.00013 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D11 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D13 -3.12611 0.00000 -0.00007 0.00002 -0.00005 -3.12616 D14 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D15 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D16 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D17 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D18 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D19 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D20 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D21 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D22 3.08742 0.00000 0.00054 0.00005 0.00059 3.08801 D23 3.09544 0.00000 0.00039 0.00006 0.00046 3.09590 D24 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D25 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D26 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33659 D27 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D28 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D29 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D30 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D31 -1.89208 0.00000 -0.00046 -0.00008 -0.00053 -1.89261 D32 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D33 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D34 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D35 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D36 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D37 -0.41510 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D38 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D39 1.72346 0.00000 -0.00075 0.00018 -0.00058 1.72289 D40 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D41 -2.59285 0.00000 -0.00076 0.00011 -0.00065 -2.59349 D42 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 D43 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D44 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D45 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D46 -0.46686 0.00002 0.00092 0.00010 0.00102 -0.46584 D47 1.43223 0.00000 0.00088 0.00006 0.00093 1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002069 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-3.877504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001418 -1.053366 -0.141548 2 6 0 1.710172 -1.555103 0.027675 3 6 0 2.156049 1.206913 0.037695 4 6 0 3.227447 0.327683 -0.130322 5 1 0 3.835984 -1.739235 -0.281433 6 1 0 1.543834 -2.630665 0.021816 7 1 0 2.331407 2.282187 0.031803 8 1 0 4.236225 0.715993 -0.257910 9 6 0 0.627888 -0.678503 0.215753 10 6 0 0.857411 0.711231 0.210999 11 6 0 -0.733492 -1.217021 0.456003 12 6 0 -0.310077 1.647435 0.342576 13 1 0 -0.946826 -1.234098 1.548163 14 1 0 -0.833280 -2.269994 0.133038 15 1 0 -0.717767 1.676335 1.371383 16 1 0 -0.082111 2.682068 0.015604 17 16 0 -2.061588 -0.259351 -0.386525 18 8 0 -1.335243 1.243054 -0.573051 19 8 0 -3.111044 -0.173492 0.632026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.419843 2.797792 0.000000 4 C 1.399469 2.423215 1.396127 0.000000 5 H 1.089259 2.156045 3.406437 2.159931 0.000000 6 H 2.153859 1.088364 3.886137 3.407275 2.478015 7 H 3.406594 3.887254 1.089495 2.156214 4.305080 8 H 2.160769 3.408868 2.157664 1.088437 2.487748 9 C 2.429369 1.405397 2.433470 2.808895 3.415294 10 C 2.799081 2.428390 1.400784 2.425012 3.888338 11 C 3.785948 2.503849 3.794718 4.291728 4.657965 12 C 4.300546 3.799582 2.523646 3.805188 5.389689 13 H 4.298420 3.078078 4.227041 4.762460 5.145664 14 H 4.032429 2.644110 4.586291 4.827711 4.717576 15 H 4.855158 4.259417 3.202796 4.431557 5.927442 16 H 4.846267 4.600656 2.680658 4.064185 5.915033 17 S 5.130741 4.009577 4.485350 5.327678 6.081321 18 O 4.926090 4.179128 3.544494 4.674618 5.976678 19 O 6.223727 5.051555 5.477318 6.403813 7.179635 6 7 8 9 10 6 H 0.000000 7 H 4.975589 0.000000 8 H 4.304339 2.482988 0.000000 9 C 2.165065 3.420746 3.897316 0.000000 10 C 3.416904 2.161638 3.411199 1.408568 0.000000 11 C 2.715349 4.670975 5.379991 1.483603 2.511803 12 C 4.673544 2.734397 4.679426 2.511145 1.502271 13 H 3.237826 5.040874 5.824840 2.136288 2.971125 14 H 2.406891 5.545074 5.896511 2.162105 3.428150 15 H 5.048407 3.385113 5.302725 2.948140 2.181537 16 H 5.555975 2.446474 4.752713 3.440580 2.192049 17 S 4.334621 5.092428 6.374189 2.787778 3.133628 18 O 4.862987 3.858752 5.605208 2.858054 2.388578 19 O 5.298862 6.000908 7.454229 3.795777 4.087619 11 12 13 14 15 11 C 0.000000 12 C 2.897802 0.000000 13 H 1.112932 3.187808 0.000000 14 H 1.105900 3.957764 1.757428 0.000000 15 H 3.034745 1.107019 2.924780 4.137674 0.000000 16 H 3.977580 1.108757 4.293346 5.010086 1.803800 17 S 1.841419 2.689836 2.436359 2.412751 2.939894 18 O 2.733684 1.432782 3.284311 3.618291 2.085625 19 O 2.602439 3.353352 2.578378 3.135684 3.113885 16 17 18 19 16 H 0.000000 17 S 3.568191 0.000000 18 O 1.996901 1.679164 0.000000 19 O 4.208162 1.464983 2.571436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 2.060203 1.284342 0.097763 4 6 0 3.168611 0.455790 -0.086912 5 1 0 3.861564 -1.577177 -0.315304 6 1 0 1.601598 -2.569751 -0.096419 7 1 0 2.192703 2.364848 0.141918 8 1 0 4.163277 0.888362 -0.177551 9 6 0 0.605322 -0.665209 0.163689 10 6 0 0.779400 0.731273 0.223673 11 6 0 -0.737669 -1.266434 0.353372 12 6 0 -0.426614 1.614561 0.372511 13 1 0 -0.969879 -1.339908 1.439326 14 1 0 -0.789610 -2.307245 -0.016804 15 1 0 -0.853677 1.582200 1.393324 16 1 0 -0.234129 2.670691 0.095233 17 16 0 -2.087369 -0.325065 -0.473042 18 8 0 -1.418140 1.211264 -0.579902 19 8 0 -3.157665 -0.325123 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885918 0.5673346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030363041 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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677986173E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007414 -0.000020895 -0.000001955 2 6 0.000023361 -0.000008641 0.000000207 3 6 0.000023861 0.000006421 -0.000000388 4 6 0.000003732 0.000021331 0.000001099 5 1 0.000003517 0.000000954 0.000001838 6 1 -0.000003195 -0.000002000 -0.000003346 7 1 -0.000001784 0.000003252 -0.000002042 8 1 0.000002153 -0.000002481 -0.000000697 9 6 -0.000016815 0.000002870 0.000000403 10 6 -0.000018579 -0.000005410 0.000004757 11 6 0.000012735 -0.000008850 0.000002885 12 6 0.000005823 0.000000877 -0.000015008 13 1 -0.000005424 -0.000000020 -0.000000560 14 1 -0.000002830 -0.000001454 0.000002087 15 1 -0.000004761 0.000001426 0.000008737 16 1 -0.000002111 0.000001319 0.000000008 17 16 -0.000015811 0.000008267 0.000009711 18 8 -0.000008068 0.000002956 0.000004864 19 8 0.000011611 0.000000080 -0.000012600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023861 RMS 0.000008806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025407 RMS 0.000005090 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.03D-08 DEPred=-3.88D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07364 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15442 0.16000 0.16002 0.16009 Eigenvalues --- 0.18813 0.21998 0.22241 0.22756 0.22861 Eigenvalues --- 0.23784 0.24544 0.31497 0.31845 0.32696 Eigenvalues --- 0.32954 0.33247 0.34029 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36295 0.37993 0.40570 Eigenvalues --- 0.41684 0.43135 0.44993 0.45804 0.50612 Eigenvalues --- 0.88078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.45080319D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01888 0.02396 -0.06664 0.03067 -0.00688 Iteration 1 RMS(Cart)= 0.00007670 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R5 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R6 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R7 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R9 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R10 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R11 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R12 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R13 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R14 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R15 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R16 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R17 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R18 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A5 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A8 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A9 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A10 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A11 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A12 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A13 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A14 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A15 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A16 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A17 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A18 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A19 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A20 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A21 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A22 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A23 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A24 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A25 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A26 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A27 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A28 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A29 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A30 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A31 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D2 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D3 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D4 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D5 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00003 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -3.12616 0.00000 -0.00004 0.00010 0.00005 -3.12611 D14 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D15 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D16 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D17 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D18 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D19 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D20 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D21 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D22 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D23 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D24 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D25 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D26 -0.33659 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D27 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D28 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D29 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D30 0.70810 0.00000 0.00010 -0.00012 -0.00003 0.70807 D31 -1.89261 0.00000 -0.00010 0.00008 -0.00001 -1.89263 D32 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D33 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D34 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28823 D35 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D36 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D37 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D38 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D39 1.72289 0.00000 -0.00024 0.00014 -0.00009 1.72279 D40 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D41 -2.59349 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D42 1.70708 0.00000 -0.00024 0.00009 -0.00015 1.70693 D43 1.10396 0.00000 -0.00011 -0.00006 -0.00017 1.10379 D44 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D45 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D46 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D47 1.43316 0.00000 0.00026 -0.00003 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.520911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4054 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0895 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4086 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5023 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1129 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R16 R(12,15) 1.107 -DE/DX = 0.0 ! ! R17 R(12,16) 1.1088 -DE/DX = 0.0 ! ! R18 R(12,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8736 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.7382 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2978 -DE/DX = 0.0 ! ! A6 A(6,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.8266 -DE/DX = 0.0 ! ! A8 A(4,3,10) 120.2311 -DE/DX = 0.0 ! ! A9 A(7,3,10) 119.9423 -DE/DX = 0.0 ! ! A10 A(1,4,3) 119.9005 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.0539 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.0448 -DE/DX = 0.0 ! ! A13 A(2,9,10) 119.3052 -DE/DX = 0.0 ! ! A14 A(2,9,11) 120.1268 -DE/DX = 0.0 ! ! A15 A(10,9,11) 120.5438 -DE/DX = 0.0 ! ! A16 A(3,10,9) 120.0405 -DE/DX = 0.0 ! ! A17 A(3,10,12) 120.7165 -DE/DX = 0.0 ! ! A18 A(9,10,12) 119.2046 -DE/DX = 0.0 ! ! A19 A(9,11,13) 109.8999 -DE/DX = 0.0 ! ! A20 A(9,11,14) 112.4028 -DE/DX = 0.0 ! ! A21 A(9,11,17) 113.5125 -DE/DX = 0.0 ! ! A22 A(13,11,14) 104.7547 -DE/DX = 0.0 ! ! A23 A(13,11,17) 108.5863 -DE/DX = 0.0 ! ! A24 A(14,11,17) 107.2465 -DE/DX = 0.0 ! ! A25 A(10,12,15) 112.5738 -DE/DX = 0.0 ! ! A26 A(10,12,16) 113.3231 -DE/DX = 0.0 ! ! A27 A(10,12,18) 108.9169 -DE/DX = 0.0 ! ! A28 A(15,12,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(15,12,18) 109.741 -DE/DX = 0.0 ! ! A30 A(16,12,18) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,17,18) 101.781 -DE/DX = 0.0 ! ! A32 A(11,17,19) 103.24 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5521 -DE/DX = 0.0 ! ! A34 A(12,18,17) 119.409 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.7436 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -0.2461 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.1726 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 179.6701 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.7152 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.4601 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -177.2532 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) -179.5331 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) 2.2432 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.116 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.5451 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) 0.7586 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) -179.5803 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) -0.0263 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -177.7557 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) 179.8481 -DE/DX = 0.0 ! ! D20 D(7,3,10,12) 2.1187 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) -0.8339 -DE/DX = 0.0 ! ! D22 D(2,9,10,12) 176.9297 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) 177.3821 -DE/DX = 0.0 ! ! D24 D(11,9,10,12) -4.8542 -DE/DX = 0.0 ! ! D25 D(2,9,11,13) 96.9588 -DE/DX = 0.0 ! ! D26 D(2,9,11,14) -19.2849 -DE/DX = 0.0 ! ! D27 D(2,9,11,17) -141.2276 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -81.2427 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 162.5137 -DE/DX = 0.0 ! ! D30 D(10,9,11,17) 40.571 -DE/DX = 0.0 ! ! D31 D(3,10,12,15) -108.4388 -DE/DX = 0.0 ! ! D32 D(3,10,12,16) 15.8262 -DE/DX = 0.0 ! ! D33 D(3,10,12,18) 129.6133 -DE/DX = 0.0 ! ! D34 D(9,10,12,15) 73.8131 -DE/DX = 0.0 ! ! D35 D(9,10,12,16) -161.9219 -DE/DX = 0.0 ! ! D36 D(9,10,12,18) -48.1349 -DE/DX = 0.0 ! ! D37 D(9,11,17,18) -23.8283 -DE/DX = 0.0 ! ! D38 D(9,11,17,19) -137.4236 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) 98.7142 -DE/DX = 0.0 ! ! D40 D(13,11,17,19) -14.8811 -DE/DX = 0.0 ! ! D41 D(14,11,17,18) -148.5963 -DE/DX = 0.0 ! ! D42 D(14,11,17,19) 97.8085 -DE/DX = 0.0 ! ! D43 D(10,12,18,17) 63.2523 -DE/DX = 0.0 ! ! D44 D(15,12,18,17) -60.3971 -DE/DX = 0.0 ! ! D45 D(16,12,18,17) -176.2656 -DE/DX = 0.0 ! ! D46 D(11,17,18,12) -26.6906 -DE/DX = 0.0 ! ! D47 D(19,17,18,12) 82.1142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001418 -1.053366 -0.141548 2 6 0 1.710172 -1.555103 0.027675 3 6 0 2.156049 1.206913 0.037695 4 6 0 3.227447 0.327683 -0.130322 5 1 0 3.835984 -1.739235 -0.281433 6 1 0 1.543834 -2.630665 0.021816 7 1 0 2.331407 2.282187 0.031803 8 1 0 4.236225 0.715993 -0.257910 9 6 0 0.627888 -0.678503 0.215753 10 6 0 0.857411 0.711231 0.210999 11 6 0 -0.733492 -1.217021 0.456003 12 6 0 -0.310077 1.647435 0.342576 13 1 0 -0.946826 -1.234098 1.548163 14 1 0 -0.833280 -2.269994 0.133038 15 1 0 -0.717767 1.676335 1.371383 16 1 0 -0.082111 2.682068 0.015604 17 16 0 -2.061588 -0.259351 -0.386525 18 8 0 -1.335243 1.243054 -0.573051 19 8 0 -3.111044 -0.173492 0.632026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.419843 2.797792 0.000000 4 C 1.399469 2.423215 1.396127 0.000000 5 H 1.089259 2.156045 3.406437 2.159931 0.000000 6 H 2.153859 1.088364 3.886137 3.407275 2.478015 7 H 3.406594 3.887254 1.089495 2.156214 4.305080 8 H 2.160769 3.408868 2.157664 1.088437 2.487748 9 C 2.429369 1.405397 2.433470 2.808895 3.415294 10 C 2.799081 2.428390 1.400784 2.425012 3.888338 11 C 3.785948 2.503849 3.794718 4.291728 4.657965 12 C 4.300546 3.799582 2.523646 3.805188 5.389689 13 H 4.298420 3.078078 4.227041 4.762460 5.145664 14 H 4.032429 2.644110 4.586291 4.827711 4.717576 15 H 4.855158 4.259417 3.202796 4.431557 5.927442 16 H 4.846267 4.600656 2.680658 4.064185 5.915033 17 S 5.130741 4.009577 4.485350 5.327678 6.081321 18 O 4.926090 4.179128 3.544494 4.674618 5.976678 19 O 6.223727 5.051555 5.477318 6.403813 7.179635 6 7 8 9 10 6 H 0.000000 7 H 4.975589 0.000000 8 H 4.304339 2.482988 0.000000 9 C 2.165065 3.420746 3.897316 0.000000 10 C 3.416904 2.161638 3.411199 1.408568 0.000000 11 C 2.715349 4.670975 5.379991 1.483603 2.511803 12 C 4.673544 2.734397 4.679426 2.511145 1.502271 13 H 3.237826 5.040874 5.824840 2.136288 2.971125 14 H 2.406891 5.545074 5.896511 2.162105 3.428150 15 H 5.048407 3.385113 5.302725 2.948140 2.181537 16 H 5.555975 2.446474 4.752713 3.440580 2.192049 17 S 4.334621 5.092428 6.374189 2.787778 3.133628 18 O 4.862987 3.858752 5.605208 2.858054 2.388578 19 O 5.298862 6.000908 7.454229 3.795777 4.087619 11 12 13 14 15 11 C 0.000000 12 C 2.897802 0.000000 13 H 1.112932 3.187808 0.000000 14 H 1.105900 3.957764 1.757428 0.000000 15 H 3.034745 1.107019 2.924780 4.137674 0.000000 16 H 3.977580 1.108757 4.293346 5.010086 1.803800 17 S 1.841419 2.689836 2.436359 2.412751 2.939894 18 O 2.733684 1.432782 3.284311 3.618291 2.085625 19 O 2.602439 3.353352 2.578378 3.135684 3.113885 16 17 18 19 16 H 0.000000 17 S 3.568191 0.000000 18 O 1.996901 1.679164 0.000000 19 O 4.208162 1.464983 2.571436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 2.060203 1.284342 0.097763 4 6 0 3.168611 0.455790 -0.086912 5 1 0 3.861564 -1.577177 -0.315304 6 1 0 1.601598 -2.569751 -0.096419 7 1 0 2.192703 2.364848 0.141918 8 1 0 4.163277 0.888362 -0.177551 9 6 0 0.605322 -0.665209 0.163689 10 6 0 0.779400 0.731273 0.223673 11 6 0 -0.737669 -1.266434 0.353372 12 6 0 -0.426614 1.614561 0.372511 13 1 0 -0.969879 -1.339908 1.439326 14 1 0 -0.789610 -2.307245 -0.016804 15 1 0 -0.853677 1.582200 1.393324 16 1 0 -0.234129 2.670691 0.095233 17 16 0 -2.087369 -0.325065 -0.473042 18 8 0 -1.418140 1.211264 -0.579902 19 8 0 -3.157665 -0.325123 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885918 0.5673346 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125093 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.851093 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020730 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845418 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703598 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C -0.125093 4 C -0.166730 5 H 0.145875 6 H 0.153590 7 H 0.148907 8 H 0.150860 9 C 0.095700 10 C -0.100437 11 C -0.611935 12 C -0.020730 13 H 0.209158 14 H 0.188640 15 H 0.138400 16 H 0.154582 17 S 1.220339 18 O -0.558790 19 O -0.703598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.023814 4 C -0.015870 9 C 0.095700 10 C -0.100437 11 C -0.214137 12 C 0.272252 17 S 1.220339 18 O -0.558790 19 O -0.703598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030363041D+02 E-N=-6.104234835206D+02 KE=-3.436857127557D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|AR3015|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,3.0014176167,-1.0533660759,-0.1415483022|C,1.7101 721728,-1.5551029426,0.0276748864|C,2.1560492493,1.2069130931,0.037695 342|C,3.2274474395,0.3276831021,-0.1303221079|H,3.8359844438,-1.739235 1098,-0.2814327011|H,1.5438339193,-2.6306645773,0.0218161884|H,2.33140 67941,2.2821874273,0.0318032716|H,4.2362250048,0.7159929493,-0.2579096 845|C,0.6278875473,-0.6785026609,0.2157528347|C,0.8574111506,0.7112310 088,0.210999128|C,-0.7334920381,-1.2170210417,0.4560029081|C,-0.310076 7876,1.6474354318,0.3425758482|H,-0.9468255726,-1.2340975971,1.5481631 899|H,-0.8332802011,-2.2699936249,0.1330379898|H,-0.7177672353,1.67633 48905,1.371382674|H,-0.0821107185,2.6820675951,0.0156037447|S,-2.06158 83307,-0.2593514582,-0.3865253035|O,-1.3352428884,1.2430540962,-0.5730 513886|O,-3.1110435659,-0.1734915058,0.632026482||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0789678|RMSD=6.707e-009|RMSF=8.806e-006|Dipole=1. 5400825,-0.4387014,-0.3393554|PG=C01 [X(C8H8O2S1)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 3 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:32:48 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0014176167,-1.0533660759,-0.1415483022 C,0,1.7101721728,-1.5551029426,0.0276748864 C,0,2.1560492493,1.2069130931,0.037695342 C,0,3.2274474395,0.3276831021,-0.1303221079 H,0,3.8359844438,-1.7392351098,-0.2814327011 H,0,1.5438339193,-2.6306645773,0.0218161884 H,0,2.3314067941,2.2821874273,0.0318032716 H,0,4.2362250048,0.7159929493,-0.2579096845 C,0,0.6278875473,-0.6785026609,0.2157528347 C,0,0.8574111506,0.7112310088,0.210999128 C,0,-0.7334920381,-1.2170210417,0.4560029081 C,0,-0.3100767876,1.6474354318,0.3425758482 H,0,-0.9468255726,-1.2340975971,1.5481631899 H,0,-0.8332802011,-2.2699936249,0.1330379898 H,0,-0.7177672353,1.6763348905,1.371382674 H,0,-0.0821107185,2.6820675951,0.0156037447 S,0,-2.0615883307,-0.2593514582,-0.3865253035 O,0,-1.3352428884,1.2430540962,-0.5730513886 O,0,-3.1110435659,-0.1734915058,0.632026482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4054 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3961 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4086 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4836 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5023 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8414 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.107 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.4328 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.7382 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.2978 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.8266 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 120.2311 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 119.9423 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 119.9005 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.0539 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.0448 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 119.3052 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 120.1268 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 120.5438 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 120.0405 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 120.7165 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 119.2046 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 109.8999 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 112.4028 calculate D2E/DX2 analytically ! ! A21 A(9,11,17) 113.5125 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 104.7547 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 108.5863 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 107.2465 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 112.5738 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 113.3231 calculate D2E/DX2 analytically ! ! A27 A(10,12,18) 108.9169 calculate D2E/DX2 analytically ! ! A28 A(15,12,16) 108.9913 calculate D2E/DX2 analytically ! ! A29 A(15,12,18) 109.741 calculate D2E/DX2 analytically ! ! A30 A(16,12,18) 102.8278 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 101.781 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 103.24 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(12,18,17) 119.409 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.7436 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -0.2461 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.1726 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 179.6701 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.4601 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) -177.2532 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) -179.5331 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) 2.2432 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.116 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.5451 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) 0.7586 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) -179.5803 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) -0.0263 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -177.7557 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) 179.8481 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,12) 2.1187 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) -0.8339 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,12) 176.9297 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) 177.3821 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,12) -4.8542 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,13) 96.9588 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,14) -19.2849 calculate D2E/DX2 analytically ! ! D27 D(2,9,11,17) -141.2276 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -81.2427 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 162.5137 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,17) 40.571 calculate D2E/DX2 analytically ! ! D31 D(3,10,12,15) -108.4388 calculate D2E/DX2 analytically ! ! D32 D(3,10,12,16) 15.8262 calculate D2E/DX2 analytically ! ! D33 D(3,10,12,18) 129.6133 calculate D2E/DX2 analytically ! ! D34 D(9,10,12,15) 73.8131 calculate D2E/DX2 analytically ! ! D35 D(9,10,12,16) -161.9219 calculate D2E/DX2 analytically ! ! D36 D(9,10,12,18) -48.1349 calculate D2E/DX2 analytically ! ! D37 D(9,11,17,18) -23.8283 calculate D2E/DX2 analytically ! ! D38 D(9,11,17,19) -137.4236 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) 98.7142 calculate D2E/DX2 analytically ! ! D40 D(13,11,17,19) -14.8811 calculate D2E/DX2 analytically ! ! D41 D(14,11,17,18) -148.5963 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,19) 97.8085 calculate D2E/DX2 analytically ! ! D43 D(10,12,18,17) 63.2523 calculate D2E/DX2 analytically ! ! D44 D(15,12,18,17) -60.3971 calculate D2E/DX2 analytically ! ! D45 D(16,12,18,17) -176.2656 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,12) -26.6906 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,12) 82.1142 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001418 -1.053366 -0.141548 2 6 0 1.710172 -1.555103 0.027675 3 6 0 2.156049 1.206913 0.037695 4 6 0 3.227447 0.327683 -0.130322 5 1 0 3.835984 -1.739235 -0.281433 6 1 0 1.543834 -2.630665 0.021816 7 1 0 2.331407 2.282187 0.031803 8 1 0 4.236225 0.715993 -0.257910 9 6 0 0.627888 -0.678503 0.215753 10 6 0 0.857411 0.711231 0.210999 11 6 0 -0.733492 -1.217021 0.456003 12 6 0 -0.310077 1.647435 0.342576 13 1 0 -0.946826 -1.234098 1.548163 14 1 0 -0.833280 -2.269994 0.133038 15 1 0 -0.717767 1.676335 1.371383 16 1 0 -0.082111 2.682068 0.015604 17 16 0 -2.061588 -0.259351 -0.386525 18 8 0 -1.335243 1.243054 -0.573051 19 8 0 -3.111044 -0.173492 0.632026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.419843 2.797792 0.000000 4 C 1.399469 2.423215 1.396127 0.000000 5 H 1.089259 2.156045 3.406437 2.159931 0.000000 6 H 2.153859 1.088364 3.886137 3.407275 2.478015 7 H 3.406594 3.887254 1.089495 2.156214 4.305080 8 H 2.160769 3.408868 2.157664 1.088437 2.487748 9 C 2.429369 1.405397 2.433470 2.808895 3.415294 10 C 2.799081 2.428390 1.400784 2.425012 3.888338 11 C 3.785948 2.503849 3.794718 4.291728 4.657965 12 C 4.300546 3.799582 2.523646 3.805188 5.389689 13 H 4.298420 3.078078 4.227041 4.762460 5.145664 14 H 4.032429 2.644110 4.586291 4.827711 4.717576 15 H 4.855158 4.259417 3.202796 4.431557 5.927442 16 H 4.846267 4.600656 2.680658 4.064185 5.915033 17 S 5.130741 4.009577 4.485350 5.327678 6.081321 18 O 4.926090 4.179128 3.544494 4.674618 5.976678 19 O 6.223727 5.051555 5.477318 6.403813 7.179635 6 7 8 9 10 6 H 0.000000 7 H 4.975589 0.000000 8 H 4.304339 2.482988 0.000000 9 C 2.165065 3.420746 3.897316 0.000000 10 C 3.416904 2.161638 3.411199 1.408568 0.000000 11 C 2.715349 4.670975 5.379991 1.483603 2.511803 12 C 4.673544 2.734397 4.679426 2.511145 1.502271 13 H 3.237826 5.040874 5.824840 2.136288 2.971125 14 H 2.406891 5.545074 5.896511 2.162105 3.428150 15 H 5.048407 3.385113 5.302725 2.948140 2.181537 16 H 5.555975 2.446474 4.752713 3.440580 2.192049 17 S 4.334621 5.092428 6.374189 2.787778 3.133628 18 O 4.862987 3.858752 5.605208 2.858054 2.388578 19 O 5.298862 6.000908 7.454229 3.795777 4.087619 11 12 13 14 15 11 C 0.000000 12 C 2.897802 0.000000 13 H 1.112932 3.187808 0.000000 14 H 1.105900 3.957764 1.757428 0.000000 15 H 3.034745 1.107019 2.924780 4.137674 0.000000 16 H 3.977580 1.108757 4.293346 5.010086 1.803800 17 S 1.841419 2.689836 2.436359 2.412751 2.939894 18 O 2.733684 1.432782 3.284311 3.618291 2.085625 19 O 2.602439 3.353352 2.578378 3.135684 3.113885 16 17 18 19 16 H 0.000000 17 S 3.568191 0.000000 18 O 1.996901 1.679164 0.000000 19 O 4.208162 1.464983 2.571436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 2.060203 1.284342 0.097763 4 6 0 3.168611 0.455790 -0.086912 5 1 0 3.861564 -1.577177 -0.315304 6 1 0 1.601598 -2.569751 -0.096419 7 1 0 2.192703 2.364848 0.141918 8 1 0 4.163277 0.888362 -0.177551 9 6 0 0.605322 -0.665209 0.163689 10 6 0 0.779400 0.731273 0.223673 11 6 0 -0.737669 -1.266434 0.353372 12 6 0 -0.426614 1.614561 0.372511 13 1 0 -0.969879 -1.339908 1.439326 14 1 0 -0.789610 -2.307245 -0.016804 15 1 0 -0.853677 1.582200 1.393324 16 1 0 -0.234129 2.670691 0.095233 17 16 0 -2.087369 -0.325065 -0.473042 18 8 0 -1.418140 1.211264 -0.579902 19 8 0 -3.157665 -0.325123 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885918 0.5673346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030363041 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\ar3015\Transition Structures Comp\Exercise 3\exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677986178E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125093 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.851093 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020730 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845418 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703598 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C -0.125093 4 C -0.166730 5 H 0.145875 6 H 0.153590 7 H 0.148907 8 H 0.150860 9 C 0.095700 10 C -0.100438 11 C -0.611935 12 C -0.020730 13 H 0.209158 14 H 0.188640 15 H 0.138400 16 H 0.154582 17 S 1.220339 18 O -0.558790 19 O -0.703598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.023814 4 C -0.015870 9 C 0.095700 10 C -0.100438 11 C -0.214137 12 C 0.272252 17 S 1.220339 18 O -0.558790 19 O -0.703598 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C -0.105660 4 C -0.263744 5 H 0.181975 6 H 0.180918 7 H 0.173439 8 H 0.194149 9 C 0.210339 10 C -0.146029 11 C -0.820992 12 C 0.101601 13 H 0.207808 14 H 0.214073 15 H 0.108385 16 H 0.129596 17 S 1.587655 18 O -0.760381 19 O -0.817162 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.067778 4 C -0.069595 9 C 0.210339 10 C -0.146029 11 C -0.399112 12 C 0.339582 17 S 1.587655 18 O -0.760381 19 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030363041D+02 E-N=-6.104234835400D+02 KE=-3.436857127529D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 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 --- -2.3068 -1.2668 -0.9340 0.0701 0.3016 0.7630 Low frequencies --- 46.1230 115.6793 147.1052 Diagonal vibrational polarizability: 36.8174611 35.3994338 54.1961366 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 -- 46.1229 115.6793 147.1052 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 4 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 5 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 6 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 7 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 8 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 9 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 10 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 11 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 12 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 13 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 14 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 15 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 16 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 17 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 18 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 19 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.6984 270.8252 296.5540 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 4 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 5 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 6 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 7 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 8 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 9 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 10 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 11 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 12 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 13 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 14 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 15 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 16 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 17 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 18 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 19 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 7 8 9 A A A Frequencies -- 341.1177 351.3912 431.1368 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.07 -0.01 0.07 0.08 0.01 0.06 0.07 2 6 0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 3 6 -0.07 -0.05 0.10 -0.14 0.00 -0.15 0.01 0.01 -0.05 4 6 0.00 0.07 -0.01 -0.07 0.07 0.07 0.04 0.07 -0.03 5 1 0.15 0.15 -0.19 0.04 0.11 0.19 0.02 0.05 0.17 6 1 0.29 -0.10 0.20 0.05 -0.01 -0.42 0.03 0.04 -0.30 7 1 -0.16 -0.05 0.26 -0.26 0.03 -0.40 -0.08 0.03 -0.21 8 1 -0.04 0.17 -0.02 -0.08 0.12 0.16 0.02 0.07 -0.12 9 6 0.06 -0.18 -0.01 -0.04 -0.11 0.04 -0.04 -0.05 0.07 10 6 -0.03 -0.16 -0.05 -0.06 -0.11 0.06 0.05 -0.07 0.14 11 6 -0.03 0.08 0.09 -0.03 -0.12 0.05 -0.10 0.02 0.00 12 6 0.01 -0.11 -0.07 0.08 0.06 -0.02 0.13 0.03 -0.01 13 1 -0.06 0.42 0.12 -0.03 -0.30 0.03 -0.23 0.31 0.00 14 1 -0.23 0.00 0.38 -0.11 -0.05 -0.15 -0.09 -0.06 0.27 15 1 0.01 -0.12 -0.07 -0.01 0.23 -0.06 0.18 0.41 0.01 16 1 0.13 -0.10 0.01 0.23 0.01 -0.12 0.20 -0.08 -0.41 17 16 -0.05 0.11 -0.03 0.06 0.11 0.11 -0.09 -0.03 -0.13 18 8 -0.08 0.11 -0.07 0.19 0.00 -0.09 0.02 -0.10 0.15 19 8 0.02 -0.07 0.05 -0.08 -0.11 -0.05 0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6493 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 4 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 5 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 6 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 7 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 8 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 9 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 10 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 13 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 14 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 15 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 16 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 17 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 18 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 19 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 0.09 -0.08 0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 0.06 -0.02 -0.08 3 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 0.04 0.06 4 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 -0.04 -0.05 5 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 0.16 0.01 0.18 6 1 0.11 0.22 0.33 -0.05 0.07 -0.15 -0.03 0.00 -0.30 7 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 0.07 0.00 0.50 8 1 0.09 0.15 0.20 -0.01 0.01 -0.08 -0.16 0.02 -0.03 9 6 -0.14 0.02 -0.13 0.00 0.02 0.10 0.08 0.01 0.21 10 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 -0.06 0.06 -0.28 11 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 0.08 -0.10 0.11 12 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 0.06 0.14 0.04 13 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 -0.14 -0.22 0.03 14 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 0.25 -0.04 -0.05 15 1 -0.15 0.26 0.07 0.00 -0.09 0.00 0.21 -0.08 0.10 16 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 -0.07 0.20 0.21 17 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 -0.10 -0.03 -0.07 18 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 0.12 0.06 0.03 19 8 0.01 -0.01 0.01 0.07 0.02 -0.05 -0.01 0.00 0.03 16 17 18 A A A Frequencies -- 742.8814 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2346 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 4 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 5 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 6 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 7 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 8 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 9 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 10 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 12 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 13 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 14 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 15 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 16 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 17 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 18 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7708 881.3000 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 4 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 5 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 6 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 7 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 8 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 9 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 10 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 12 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 13 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 14 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 15 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 16 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 17 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 18 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 -0.02 0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 -0.02 -0.04 0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 4 6 -0.01 0.00 -0.09 0.01 0.01 0.00 0.01 -0.01 0.15 5 1 0.03 0.00 0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 6 1 -0.03 0.02 -0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 7 1 -0.08 -0.01 -0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 8 1 0.03 0.02 0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 9 6 0.00 -0.01 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 10 6 0.01 0.01 0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 11 6 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 12 6 0.05 0.06 -0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 13 1 0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 14 1 -0.08 0.05 -0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 15 1 0.13 -0.33 -0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 16 1 -0.20 0.16 0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 17 16 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 19 8 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1966 1067.9888 1084.6593 Red. masses -- 1.8463 6.4589 2.4135 Frc consts -- 1.1952 4.3405 1.6730 IR Inten -- 79.4077 150.8150 78.6157 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 4 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 5 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 6 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 7 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 8 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 9 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 10 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 13 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 14 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 15 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 16 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 17 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 18 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 19 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1104.0497 1131.3827 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 2 6 -0.08 0.03 0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 3 6 -0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 4 6 -0.02 -0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 5 1 -0.15 -0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 6 1 0.43 -0.02 -0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 7 1 0.39 -0.06 -0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 8 1 -0.12 0.14 0.02 -0.01 0.05 0.01 0.08 -0.41 -0.03 9 6 0.02 -0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 10 6 0.07 0.07 -0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 11 6 0.04 0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 6 0.12 0.04 0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 13 1 -0.50 0.01 -0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 14 1 0.33 0.01 -0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.03 15 1 -0.09 0.10 0.01 0.68 0.01 0.34 0.15 -0.03 0.07 16 1 0.21 -0.02 0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 17 16 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.10 -0.04 -0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 19 8 0.05 0.00 -0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7807 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 4 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 5 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 6 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 7 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 8 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 9 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 10 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 13 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 14 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 15 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 16 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 17 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 18 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9274 1265.1449 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8423 18.3203 26.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 4 6 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 5 1 0.34 0.42 -0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 6 1 -0.07 0.01 0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 7 1 -0.29 0.04 0.04 0.13 0.01 0.00 0.04 -0.02 0.00 8 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 9 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 10 6 0.08 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 11 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 12 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 13 1 0.31 0.26 0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 14 1 0.45 0.04 -0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 15 1 -0.27 0.11 -0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 16 1 -0.27 0.05 -0.05 0.40 0.03 0.47 -0.44 0.17 0.48 17 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8690 1294.1250 1354.1263 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4451 39.6199 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 4 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 5 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 6 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 7 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 8 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 9 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 10 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 11 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 12 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 13 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 14 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 15 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 16 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.2009 1532.3530 1638.8139 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.13 0.02 0.01 -0.19 -0.01 0.06 0.33 0.01 2 6 0.04 0.18 0.01 -0.21 0.07 0.03 0.13 -0.19 -0.03 3 6 0.03 0.18 0.01 -0.21 -0.02 0.02 -0.15 0.21 0.03 4 6 0.19 -0.17 -0.03 0.06 0.18 0.01 0.16 -0.45 -0.05 5 1 0.23 0.47 0.00 0.20 0.13 -0.02 -0.11 -0.02 0.01 6 1 0.04 0.15 0.00 0.49 -0.01 -0.06 -0.03 -0.08 0.00 7 1 -0.04 0.16 0.01 0.46 -0.10 -0.06 0.10 0.09 0.00 8 1 -0.13 0.52 0.05 0.16 -0.15 -0.03 -0.06 0.12 0.02 9 6 0.23 -0.11 -0.04 0.25 0.20 -0.03 -0.13 0.47 0.05 10 6 -0.26 -0.04 0.03 0.16 -0.23 -0.03 -0.04 -0.38 -0.02 11 6 -0.08 0.00 0.01 -0.09 -0.06 0.01 0.01 -0.03 -0.01 12 6 0.07 -0.02 -0.01 -0.04 0.06 0.02 0.00 0.03 0.00 13 1 -0.01 -0.04 0.00 -0.08 -0.01 -0.02 -0.03 0.04 -0.01 14 1 0.12 -0.01 0.00 -0.13 -0.03 0.03 -0.23 0.01 0.04 15 1 0.02 -0.08 0.00 -0.08 0.06 -0.03 -0.04 0.00 -0.02 16 1 -0.07 0.01 -0.04 -0.15 0.05 0.03 -0.17 0.03 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9510 2652.9850 2655.3728 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7553 87.7189 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 12 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 13 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 -0.07 -0.03 0.31 14 1 0.00 0.00 0.02 0.04 0.51 0.15 0.02 0.23 0.07 15 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 -0.28 0.01 0.68 16 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 -0.09 -0.52 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0089 2734.2795 2747.4326 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 6 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 7 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 12 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 14 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 15 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 16 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1065 2757.7929 2766.7614 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7520 213.3225 135.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 4 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 5 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 6 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 7 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 8 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 14 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 16 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066462620.915883181.08782 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643978D-46 -46.191129 -106.359005 Total V=0 0.153440D+17 16.185937 37.269498 Vib (Bot) 0.843705D-60 -60.073810 -138.325058 Vib (Bot) 1 0.448363D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247562 0.570032 Vib (Bot) 3 0.137954D+01 0.139733 0.321747 Vib (Bot) 4 0.829639D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192108 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303444 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676688 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007414 -0.000020894 -0.000001954 2 6 0.000023361 -0.000008641 0.000000208 3 6 0.000023861 0.000006420 -0.000000389 4 6 0.000003733 0.000021331 0.000001097 5 1 0.000003517 0.000000954 0.000001838 6 1 -0.000003195 -0.000002000 -0.000003346 7 1 -0.000001784 0.000003252 -0.000002042 8 1 0.000002152 -0.000002481 -0.000000698 9 6 -0.000016814 0.000002869 0.000000403 10 6 -0.000018580 -0.000005409 0.000004759 11 6 0.000012737 -0.000008850 0.000002884 12 6 0.000005824 0.000000877 -0.000015008 13 1 -0.000005425 -0.000000021 -0.000000561 14 1 -0.000002830 -0.000001454 0.000002087 15 1 -0.000004762 0.000001426 0.000008737 16 1 -0.000002111 0.000001319 0.000000008 17 16 -0.000015814 0.000008265 0.000009714 18 8 -0.000008068 0.000002955 0.000004863 19 8 0.000011612 0.000000082 -0.000012602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023861 RMS 0.000008806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025407 RMS 0.000005090 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010509 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 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R5 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R6 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R7 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R10 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R11 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R12 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R15 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R16 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R17 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R18 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A5 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A8 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A9 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A10 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A11 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A12 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A13 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A14 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A15 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A16 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A17 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A18 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A19 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A20 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A21 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A22 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A23 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A24 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A25 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A27 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A28 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A29 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A30 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A31 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D2 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D3 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D4 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D14 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D15 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D16 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D17 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D18 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D19 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D20 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D21 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D22 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D23 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D24 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D25 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D26 -0.33659 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D27 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D28 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D29 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D30 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D31 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D32 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D33 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D34 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D35 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D36 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D37 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D38 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D39 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D40 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D41 -2.59349 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D42 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D43 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D44 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D45 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43316 0.00000 0.00000 0.00019 0.00019 1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.711037D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4054 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3961 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0895 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4086 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5023 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1129 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R16 R(12,15) 1.107 -DE/DX = 0.0 ! ! R17 R(12,16) 1.1088 -DE/DX = 0.0 ! ! R18 R(12,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8736 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.7382 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2978 -DE/DX = 0.0 ! ! A6 A(6,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.8266 -DE/DX = 0.0 ! ! A8 A(4,3,10) 120.2311 -DE/DX = 0.0 ! ! A9 A(7,3,10) 119.9423 -DE/DX = 0.0 ! ! A10 A(1,4,3) 119.9005 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.0539 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.0448 -DE/DX = 0.0 ! ! A13 A(2,9,10) 119.3052 -DE/DX = 0.0 ! ! A14 A(2,9,11) 120.1268 -DE/DX = 0.0 ! ! A15 A(10,9,11) 120.5438 -DE/DX = 0.0 ! ! A16 A(3,10,9) 120.0405 -DE/DX = 0.0 ! ! A17 A(3,10,12) 120.7165 -DE/DX = 0.0 ! ! A18 A(9,10,12) 119.2046 -DE/DX = 0.0 ! ! A19 A(9,11,13) 109.8999 -DE/DX = 0.0 ! ! A20 A(9,11,14) 112.4028 -DE/DX = 0.0 ! ! A21 A(9,11,17) 113.5125 -DE/DX = 0.0 ! ! A22 A(13,11,14) 104.7547 -DE/DX = 0.0 ! ! A23 A(13,11,17) 108.5863 -DE/DX = 0.0 ! ! A24 A(14,11,17) 107.2465 -DE/DX = 0.0 ! ! A25 A(10,12,15) 112.5738 -DE/DX = 0.0 ! ! A26 A(10,12,16) 113.3231 -DE/DX = 0.0 ! ! A27 A(10,12,18) 108.9169 -DE/DX = 0.0 ! ! A28 A(15,12,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(15,12,18) 109.741 -DE/DX = 0.0 ! ! A30 A(16,12,18) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,17,18) 101.781 -DE/DX = 0.0 ! ! A32 A(11,17,19) 103.24 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5521 -DE/DX = 0.0 ! ! A34 A(12,18,17) 119.409 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.7436 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -0.2461 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.1726 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 179.6701 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.7152 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.4601 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -177.2532 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) -179.5331 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) 2.2432 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.116 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.5451 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) 0.7586 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) -179.5803 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) -0.0263 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -177.7557 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) 179.8481 -DE/DX = 0.0 ! ! D20 D(7,3,10,12) 2.1187 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) -0.8339 -DE/DX = 0.0 ! ! D22 D(2,9,10,12) 176.9297 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) 177.3821 -DE/DX = 0.0 ! ! D24 D(11,9,10,12) -4.8542 -DE/DX = 0.0 ! ! D25 D(2,9,11,13) 96.9588 -DE/DX = 0.0 ! ! D26 D(2,9,11,14) -19.2849 -DE/DX = 0.0 ! ! D27 D(2,9,11,17) -141.2276 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -81.2427 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 162.5137 -DE/DX = 0.0 ! ! D30 D(10,9,11,17) 40.571 -DE/DX = 0.0 ! ! D31 D(3,10,12,15) -108.4388 -DE/DX = 0.0 ! ! D32 D(3,10,12,16) 15.8262 -DE/DX = 0.0 ! ! D33 D(3,10,12,18) 129.6133 -DE/DX = 0.0 ! ! D34 D(9,10,12,15) 73.8131 -DE/DX = 0.0 ! ! D35 D(9,10,12,16) -161.9219 -DE/DX = 0.0 ! ! D36 D(9,10,12,18) -48.1349 -DE/DX = 0.0 ! ! D37 D(9,11,17,18) -23.8283 -DE/DX = 0.0 ! ! D38 D(9,11,17,19) -137.4236 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) 98.7142 -DE/DX = 0.0 ! ! D40 D(13,11,17,19) -14.8811 -DE/DX = 0.0 ! ! D41 D(14,11,17,18) -148.5963 -DE/DX = 0.0 ! ! D42 D(14,11,17,19) 97.8085 -DE/DX = 0.0 ! ! D43 D(10,12,18,17) 63.2523 -DE/DX = 0.0 ! ! D44 D(15,12,18,17) -60.3971 -DE/DX = 0.0 ! ! D45 D(16,12,18,17) -176.2656 -DE/DX = 0.0 ! ! D46 D(11,17,18,12) -26.6906 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:33:26 2017.