Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9444. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.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 2.99825 -1.05584 -0.16229 C 1.71018 -1.55629 0.03581 C 0.6346 -0.67665 0.2407 C 0.86578 0.71339 0.23134 C 2.1602 1.20733 0.02893 C 3.22585 0.32494 -0.16164 H 3.82908 -1.74304 -0.31746 H 1.54191 -2.63152 0.03713 C -0.73122 -1.19739 0.48931 C -0.30512 1.64238 0.38415 H 2.3372 2.28224 0.01657 H 4.23194 0.71129 -0.31459 S -2.01548 -0.27014 -0.45225 O -1.32447 1.25997 -0.54709 O -3.15637 -0.24174 0.4646 H -0.97287 -1.14786 1.57362 H -0.83469 -2.26675 0.2284 H -0.71775 1.64066 1.4111 H -0.08038 2.68664 0.08708 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(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,8) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,9) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,10) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(9,13) 1.8427 estimate D2E/DX2 ! ! R14 R(9,16) 1.112 estimate D2E/DX2 ! ! R15 R(9,17) 1.1056 estimate D2E/DX2 ! ! R16 R(10,14) 1.4327 estimate D2E/DX2 ! ! R17 R(10,18) 1.1068 estimate D2E/DX2 ! ! R18 R(10,19) 1.1087 estimate D2E/DX2 ! ! R19 R(13,14) 1.6816 estimate D2E/DX2 ! ! R20 R(13,15) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8542 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.8998 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.184 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8024 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0126 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4193 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.6593 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9126 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,10) 118.7764 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.1344 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1482 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9931 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9579 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0305 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0109 estimate D2E/DX2 ! ! A19 A(3,9,13) 112.3083 estimate D2E/DX2 ! ! A20 A(3,9,16) 110.3667 estimate D2E/DX2 ! ! A21 A(3,9,17) 112.7274 estimate D2E/DX2 ! ! A22 A(13,9,16) 108.9269 estimate D2E/DX2 ! ! A23 A(13,9,17) 107.5116 estimate D2E/DX2 ! ! A24 A(16,9,17) 104.6468 estimate D2E/DX2 ! ! A25 A(4,10,14) 108.8648 estimate D2E/DX2 ! ! A26 A(4,10,18) 112.5796 estimate D2E/DX2 ! ! A27 A(4,10,19) 113.3998 estimate D2E/DX2 ! ! A28 A(14,10,18) 109.722 estimate D2E/DX2 ! ! A29 A(14,10,19) 102.7953 estimate D2E/DX2 ! ! A30 A(18,10,19) 109.006 estimate D2E/DX2 ! ! A31 A(9,13,14) 101.5541 estimate D2E/DX2 ! ! A32 A(9,13,15) 103.4678 estimate D2E/DX2 ! ! A33 A(14,13,15) 109.7505 estimate D2E/DX2 ! ! A34 A(10,14,13) 119.9073 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1703 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8024 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8008 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.1686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4248 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.8854 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.6041 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0856 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6143 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -178.3054 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.7543 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 1.326 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4691 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 177.0154 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 178.4588 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -4.0567 estimate D2E/DX2 ! ! D17 D(2,3,9,13) -136.8667 estimate D2E/DX2 ! ! D18 D(2,3,9,16) 101.3776 estimate D2E/DX2 ! ! D19 D(2,3,9,17) -15.2332 estimate D2E/DX2 ! ! D20 D(4,3,9,13) 44.2189 estimate D2E/DX2 ! ! D21 D(4,3,9,16) -77.5368 estimate D2E/DX2 ! ! D22 D(4,3,9,17) 165.8524 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.121 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 179.6755 estimate D2E/DX2 ! ! D25 D(10,4,5,6) -177.5451 estimate D2E/DX2 ! ! D26 D(10,4,5,11) 2.2514 estimate D2E/DX2 ! ! D27 D(3,4,10,14) -50.1603 estimate D2E/DX2 ! ! D28 D(3,4,10,18) 71.7308 estimate D2E/DX2 ! ! D29 D(3,4,10,19) -163.9183 estimate D2E/DX2 ! ! D30 D(5,4,10,14) 127.2957 estimate D2E/DX2 ! ! D31 D(5,4,10,18) -110.8132 estimate D2E/DX2 ! ! D32 D(5,4,10,19) 13.5377 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5694 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.7408 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.2274 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.4624 estimate D2E/DX2 ! ! D37 D(3,9,13,14) -30.1741 estimate D2E/DX2 ! ! D38 D(3,9,13,15) -143.9791 estimate D2E/DX2 ! ! D39 D(16,9,13,14) 92.399 estimate D2E/DX2 ! ! D40 D(16,9,13,15) -21.406 estimate D2E/DX2 ! ! D41 D(17,9,13,14) -154.74 estimate D2E/DX2 ! ! D42 D(17,9,13,15) 91.4549 estimate D2E/DX2 ! ! D43 D(4,10,14,13) 60.9865 estimate D2E/DX2 ! ! D44 D(18,10,14,13) -62.6235 estimate D2E/DX2 ! ! D45 D(19,10,14,13) -178.4843 estimate D2E/DX2 ! ! D46 D(9,13,14,10) -20.8698 estimate D2E/DX2 ! ! D47 D(15,13,14,10) 88.1549 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 2.998250 -1.055837 -0.162293 2 6 0 1.710177 -1.556292 0.035812 3 6 0 0.634599 -0.676653 0.240695 4 6 0 0.865783 0.713392 0.231335 5 6 0 2.160200 1.207327 0.028933 6 6 0 3.225845 0.324939 -0.161638 7 1 0 3.829077 -1.743043 -0.317458 8 1 0 1.541910 -2.631516 0.037129 9 6 0 -0.731217 -1.197393 0.489308 10 6 0 -0.305121 1.642383 0.384151 11 1 0 2.337199 2.282241 0.016570 12 1 0 4.231942 0.711292 -0.314590 13 16 0 -2.015483 -0.270140 -0.452249 14 8 0 -1.324466 1.259969 -0.547094 15 8 0 -3.156365 -0.241736 0.464602 16 1 0 -0.972866 -1.147855 1.573620 17 1 0 -0.834692 -2.266746 0.228404 18 1 0 -0.717750 1.640655 1.411104 19 1 0 -0.080382 2.686636 0.087083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409170 0.000000 5 C 2.420910 2.800028 2.433451 1.400162 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 1.089313 2.156250 3.413709 3.887976 3.407319 8 H 2.154869 1.088312 2.164750 3.418080 3.888324 9 C 3.788607 2.508958 1.482711 2.503609 3.788788 10 C 4.300146 3.796615 2.506308 1.502462 2.528490 11 H 3.407601 3.889455 3.421130 2.161591 1.089459 12 H 2.160540 3.409401 3.895588 3.410141 2.157817 13 S 5.083199 3.971515 2.769180 3.120307 4.455421 14 O 4.919035 4.180929 2.865144 2.387863 3.532347 15 O 6.239795 5.059165 3.822394 4.140575 5.527699 16 H 4.334931 3.119358 2.140716 2.940510 4.212961 17 H 4.038612 2.649188 2.165032 3.431158 4.591116 18 H 4.853381 4.243433 2.927221 2.181570 3.221920 19 H 4.852450 4.605558 3.441876 2.193109 2.685506 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479163 0.000000 9 C 4.289471 4.663141 2.725487 0.000000 10 C 3.808053 5.389337 4.668850 2.873490 0.000000 11 H 2.156961 4.305832 4.977742 4.663315 2.743427 12 H 1.088528 2.487181 4.305153 5.377944 4.684027 13 S 5.283000 6.028805 4.297747 1.842734 2.698638 14 O 4.661350 5.969072 4.868376 2.732161 1.432663 15 O 6.437849 7.187624 5.288437 2.606767 3.418475 16 H 4.775920 5.195102 3.299417 1.112017 3.105825 17 H 4.832900 4.724719 2.412028 1.105574 3.947910 18 H 4.444836 5.925451 5.024472 2.984025 1.106751 19 H 4.070702 5.921957 5.560312 3.958668 1.108703 11 12 13 14 15 11 H 0.000000 12 H 2.483465 0.000000 13 S 5.067571 6.325542 0.000000 14 O 3.843247 5.588271 1.681587 0.000000 15 O 6.062214 7.490159 1.463911 2.575752 0.000000 16 H 5.014628 5.840530 2.441635 3.227796 2.611253 17 H 5.549689 5.902062 2.417435 3.644035 3.089761 18 H 3.418928 5.323644 2.967715 2.085082 3.222748 19 H 2.452184 4.760196 3.574636 1.996323 4.263749 16 17 18 19 16 H 0.000000 17 H 1.755168 0.000000 18 H 2.804868 4.084145 0.000000 19 H 4.208282 5.012479 1.803703 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 2.980865 -0.948016 -0.189231 2 6 0 1.708891 -1.497506 -0.019012 3 6 0 0.603045 -0.661664 0.207003 4 6 0 0.787633 0.734786 0.247166 5 6 0 2.066197 1.278123 0.072482 6 6 0 3.162105 0.438711 -0.139406 7 1 0 3.835309 -1.601489 -0.360986 8 1 0 1.576702 -2.577130 -0.055912 9 6 0 -0.746306 -1.235741 0.426362 10 6 0 -0.414765 1.618555 0.422050 11 1 0 2.207201 2.358108 0.098404 12 1 0 4.155767 0.863309 -0.270733 13 16 0 -2.054172 -0.319708 -0.493442 14 8 0 -1.414101 1.234865 -0.530121 15 8 0 -3.201846 -0.360861 0.414405 16 1 0 -0.997170 -1.231701 1.509705 17 1 0 -0.812076 -2.298300 0.128140 18 1 0 -0.834385 1.567689 1.444904 19 1 0 -0.223001 2.679324 0.162787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186813 0.6905426 0.5684732 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 341.0667963826 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) = -0.788716715393E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-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 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 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 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167081 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.611402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018031 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848979 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779399 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.562142 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.699622 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.792090 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810690 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863598 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.845718 Mulliken charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123439 6 C -0.167081 7 H 0.146014 8 H 0.153932 9 C -0.611402 10 C -0.018031 11 H 0.149115 12 H 0.151021 13 S 1.220601 14 O -0.562142 15 O -0.699622 16 H 0.207910 17 H 0.189310 18 H 0.136402 19 H 0.154282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025676 6 C -0.016060 9 C -0.214182 10 C 0.272652 13 S 1.220601 14 O -0.562142 15 O -0.699622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0869 Y= -0.8266 Z= -0.6331 Tot= 4.2174 N-N= 3.410667963826D+02 E-N=-6.103378407768D+02 KE=-3.436847798821D+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 0.000013102 0.000022094 0.000066390 2 6 0.000049324 0.000017881 -0.000052171 3 6 0.000000014 -0.000015801 -0.000086423 4 6 0.000012463 -0.000009905 -0.000041546 5 6 -0.000018757 -0.000011067 0.000077864 6 6 0.000015158 0.000018093 0.000131579 7 1 -0.000001406 0.000003991 0.000009327 8 1 0.000007354 0.000006352 -0.000008933 9 6 -0.000020229 -0.000080463 -0.000142822 10 6 -0.000015330 -0.000020700 -0.000098436 11 1 -0.000005272 -0.000005243 0.000010976 12 1 -0.000014779 -0.000003783 0.000021562 13 16 -0.000260553 0.000007294 0.000171273 14 8 -0.000003654 -0.000076125 -0.000146546 15 8 0.000231948 0.000128513 0.000184653 16 1 0.000010929 -0.000020132 -0.000056879 17 1 0.000004064 0.000041694 -0.000018022 18 1 -0.000002851 0.000001226 -0.000011631 19 1 -0.000001524 -0.000003919 -0.000010214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260553 RMS 0.000074753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319892 RMS 0.000098931 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 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 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 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-4.11612359D-05 EMin= 7.99297428D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01062681 RMS(Int)= 0.00007008 Iteration 2 RMS(Cart)= 0.00008545 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 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 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80192 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R14 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R15 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R16 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R17 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R18 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R19 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R20 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09761 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A6 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10514 A9 2.09287 -0.00018 0.00000 0.00122 0.00119 2.09406 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07304 0.00003 0.00000 0.00132 0.00129 2.07433 A12 2.11419 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A19 1.96015 0.00022 0.00000 0.00345 0.00341 1.96356 A20 1.92626 -0.00018 0.00000 -0.00175 -0.00174 1.92452 A21 1.96746 0.00006 0.00000 0.00021 0.00021 1.96768 A22 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A23 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A24 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 A25 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A26 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A27 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A28 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91389 A29 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A30 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A31 1.77245 0.00009 0.00000 0.00074 0.00068 1.77314 A32 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A33 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A34 2.09278 -0.00024 0.00000 -0.00130 -0.00134 2.09144 D1 -0.00297 -0.00004 0.00000 -0.00174 -0.00174 -0.00471 D2 -3.13814 0.00005 0.00000 0.00294 0.00293 -3.13521 D3 3.13812 -0.00006 0.00000 -0.00286 -0.00286 3.13526 D4 0.00294 0.00003 0.00000 0.00182 0.00182 0.00476 D5 -0.00741 -0.00004 0.00000 -0.00188 -0.00188 -0.00930 D6 3.13959 -0.00001 0.00000 -0.00067 -0.00067 3.13892 D7 3.13468 -0.00002 0.00000 -0.00076 -0.00076 3.13392 D8 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00104 D9 0.01072 0.00009 0.00000 0.00422 0.00422 0.01495 D10 -3.11202 0.00019 0.00000 0.01084 0.01083 -3.10118 D11 -3.13730 0.00000 0.00000 -0.00046 -0.00046 -3.13776 D12 0.02314 0.00010 0.00000 0.00615 0.00615 0.02929 D13 -0.00819 -0.00006 0.00000 -0.00313 -0.00313 -0.01132 D14 3.08950 -0.00002 0.00000 -0.00114 -0.00115 3.08835 D15 3.11469 -0.00016 0.00000 -0.00972 -0.00972 3.10497 D16 -0.07080 -0.00012 0.00000 -0.00773 -0.00774 -0.07854 D17 -2.38878 -0.00024 0.00000 -0.01310 -0.01311 -2.40189 D18 1.76937 -0.00009 0.00000 -0.01163 -0.01163 1.75774 D19 -0.26587 -0.00004 0.00000 -0.00989 -0.00989 -0.27576 D20 0.77177 -0.00014 0.00000 -0.00643 -0.00645 0.76532 D21 -1.35327 0.00001 0.00000 -0.00496 -0.00496 -1.35824 D22 2.89467 0.00006 0.00000 -0.00322 -0.00323 2.89144 D23 -0.00211 -0.00002 0.00000 -0.00045 -0.00045 -0.00256 D24 3.13593 0.00003 0.00000 0.00170 0.00170 3.13763 D25 -3.09875 -0.00006 0.00000 -0.00255 -0.00255 -3.10129 D26 0.03929 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D27 -0.87546 0.00012 0.00000 0.00941 0.00942 -0.86604 D28 1.25194 0.00005 0.00000 0.00894 0.00894 1.26088 D29 -2.86091 -0.00001 0.00000 0.00815 0.00816 -2.85276 D30 2.22173 0.00016 0.00000 0.01146 0.01146 2.23319 D31 -1.93406 0.00009 0.00000 0.01099 0.01098 -1.92307 D32 0.23628 0.00003 0.00000 0.01020 0.01020 0.24648 D33 0.00994 0.00007 0.00000 0.00297 0.00297 0.01291 D34 -3.13707 0.00004 0.00000 0.00176 0.00176 -3.13531 D35 -3.12811 0.00002 0.00000 0.00082 0.00082 -3.12729 D36 0.00807 -0.00001 0.00000 -0.00039 -0.00039 0.00768 D37 -0.52664 0.00021 0.00000 0.01702 0.01702 -0.50961 D38 -2.51291 0.00031 0.00000 0.01949 0.01950 -2.49341 D39 1.61267 0.00003 0.00000 0.01567 0.01566 1.62832 D40 -0.37361 0.00013 0.00000 0.01813 0.01813 -0.35547 D41 -2.70072 -0.00001 0.00000 0.01419 0.01419 -2.68653 D42 1.59619 0.00009 0.00000 0.01666 0.01666 1.61285 D43 1.06442 -0.00002 0.00000 0.00585 0.00583 1.07025 D44 -1.09299 0.00000 0.00000 0.00582 0.00582 -1.08717 D45 -3.11514 0.00005 0.00000 0.00633 0.00632 -3.10882 D46 -0.36425 -0.00011 0.00000 -0.01661 -0.01660 -0.38085 D47 1.53859 -0.00032 0.00000 -0.01863 -0.01864 1.51996 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063865 0.001800 NO RMS Displacement 0.010623 0.001200 NO Predicted change in Energy=-2.073693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999218 -1.055272 -0.159492 2 6 0 1.709908 -1.556253 0.028942 3 6 0 0.633069 -0.677579 0.231946 4 6 0 0.864145 0.712652 0.225317 5 6 0 2.159623 1.207041 0.031309 6 6 0 3.226840 0.325397 -0.153079 7 1 0 3.831139 -1.742059 -0.310539 8 1 0 1.542270 -2.631565 0.028530 9 6 0 -0.731476 -1.200801 0.483869 10 6 0 -0.306223 1.642776 0.374332 11 1 0 2.336529 2.281997 0.022676 12 1 0 4.233922 0.712257 -0.297855 13 16 0 -2.025636 -0.269356 -0.439740 14 8 0 -1.328422 1.256486 -0.551996 15 8 0 -3.148670 -0.229134 0.498398 16 1 0 -0.965733 -1.158571 1.570012 17 1 0 -0.835636 -2.268651 0.217388 18 1 0 -0.717243 1.646997 1.401906 19 1 0 -0.080983 2.685262 0.071499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395997 0.000000 3 C 2.427866 1.404585 0.000000 4 C 2.798601 2.429364 1.409320 0.000000 5 C 2.420616 2.799650 2.433601 1.400115 0.000000 6 C 1.399322 2.423803 2.807464 2.423938 1.396512 7 H 1.089305 2.156245 3.413951 3.887905 3.407054 8 H 2.154703 1.088300 2.164736 3.417947 3.887933 9 C 3.788557 2.508717 1.482973 2.504828 3.789587 10 C 4.300043 3.797086 2.507308 1.502364 2.527435 11 H 3.407302 3.889069 3.421208 2.161439 1.089450 12 H 2.160509 3.409337 3.895956 3.410147 2.157747 13 S 5.093658 3.978700 2.772457 3.123696 4.462962 14 O 4.922068 4.180962 2.864022 2.389001 3.536828 15 O 6.237936 5.058401 3.817545 4.130887 5.518945 16 H 4.326972 3.113215 2.139613 2.942472 4.210888 17 H 4.039855 2.650060 2.165368 3.431835 4.592019 18 H 4.853071 4.246987 2.931860 2.181319 3.216902 19 H 4.851040 4.604297 3.441557 2.192742 2.684599 6 7 8 9 10 6 C 0.000000 7 H 2.159710 0.000000 8 H 3.407988 2.478933 0.000000 9 C 4.289901 4.662778 2.724764 0.000000 10 C 3.807385 5.389242 4.669742 2.877285 0.000000 11 H 2.156809 4.305569 4.977346 4.664251 2.741606 12 H 1.088501 2.487180 4.304958 5.378295 4.683013 13 S 5.293808 6.040477 4.304562 1.842686 2.697284 14 O 4.666527 5.972491 4.867733 2.732695 1.432548 15 O 6.432655 7.187563 5.291254 2.605221 3.405723 16 H 4.769578 5.185260 3.291801 1.111921 3.116433 17 H 4.834257 4.725970 2.412843 1.105516 3.950212 18 H 4.440765 5.925028 5.029677 2.992148 1.106736 19 H 4.069532 5.920459 5.559266 3.961651 1.108701 11 12 13 14 15 11 H 0.000000 12 H 2.483328 0.000000 13 S 5.074615 6.337646 0.000000 14 O 3.848869 5.594679 1.681340 0.000000 15 O 6.051405 7.484845 1.463874 2.573655 0.000000 16 H 5.013651 5.833124 2.439918 3.235269 2.603349 17 H 5.550581 5.903533 2.417664 3.641618 3.096566 18 H 3.410429 5.317608 2.962424 2.084171 3.201255 19 H 2.451403 4.758947 3.573906 1.996559 4.252840 16 17 18 19 16 H 0.000000 17 H 1.754650 0.000000 18 H 2.821563 4.092603 0.000000 19 H 4.219405 5.013186 1.803553 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 2.984828 -0.944800 -0.183875 2 6 0 1.711884 -1.495986 -0.026982 3 6 0 0.603485 -0.662466 0.195632 4 6 0 0.786457 0.734198 0.240741 5 6 0 2.065846 1.279209 0.078109 6 6 0 3.164557 0.441729 -0.126109 7 1 0 3.841352 -1.596900 -0.350359 8 1 0 1.581498 -2.575695 -0.067291 9 6 0 -0.744473 -1.240710 0.414386 10 6 0 -0.416683 1.617840 0.410237 11 1 0 2.205591 2.359205 0.109464 12 1 0 4.158987 0.867723 -0.246409 13 16 0 -2.061328 -0.321586 -0.489270 14 8 0 -1.416212 1.230238 -0.539974 15 8 0 -3.193816 -0.353384 0.437760 16 1 0 -0.990208 -1.245418 1.498803 17 1 0 -0.809188 -2.301273 0.109128 18 1 0 -0.837207 1.571223 1.432905 19 1 0 -0.224759 2.677587 0.146955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215397 0.6898758 0.5680278 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 341.0683481359 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000224 -0.000289 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) = -0.789051000673E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.000009252 -0.000026010 0.000019084 2 6 0.000007376 -0.000000033 0.000252369 3 6 -0.000008502 0.000091496 0.000119984 4 6 -0.000136682 -0.000201525 -0.000143908 5 6 0.000005542 0.000054774 0.000168318 6 6 0.000042505 0.000008123 -0.000076471 7 1 -0.000008301 -0.000003610 -0.000023867 8 1 -0.000017758 -0.000002127 -0.000119462 9 6 0.000050467 0.000024409 -0.000377702 10 6 -0.000081894 0.000020440 0.000043846 11 1 -0.000000387 0.000011759 -0.000030040 12 1 0.000002685 -0.000001431 0.000040688 13 16 0.000026025 0.000045617 0.000128059 14 8 0.000102036 -0.000148791 -0.000302618 15 8 -0.000063324 0.000056772 0.000244915 16 1 0.000014028 -0.000016135 0.000129361 17 1 0.000042696 0.000060521 -0.000123308 18 1 0.000031097 0.000026056 0.000098671 19 1 -0.000016862 -0.000000306 -0.000047919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377702 RMS 0.000106123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207096 RMS 0.000068642 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= -3.34D-05 DEPred=-2.07D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 5.0454D-01 1.8865D-01 Trust test= 1.61D+00 RLast= 6.29D-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 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33510 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40415 Eigenvalues --- 0.41667 0.44338 0.45369 0.45859 0.46142 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.34127962D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67060 -1.67060 Iteration 1 RMS(Cart)= 0.02667239 RMS(Int)= 0.00045956 Iteration 2 RMS(Cart)= 0.00054182 RMS(Int)= 0.00010949 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010949 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 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00059 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 3.48217 -0.00013 -0.00015 -0.00083 -0.00105 3.48113 R14 2.10123 0.00012 -0.00030 0.00117 0.00086 2.10209 R15 2.08912 -0.00003 -0.00018 -0.00017 -0.00035 2.08877 R16 2.70712 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R17 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R18 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R19 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R20 2.76632 0.00021 -0.00012 0.00067 0.00056 2.76688 A1 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A2 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A8 2.10514 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A9 2.09406 -0.00009 0.00199 0.00258 0.00430 2.09836 A10 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A11 2.07433 0.00005 0.00216 0.00187 0.00381 2.07814 A12 2.11289 -0.00005 -0.00218 -0.00174 -0.00372 2.10917 A13 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.96356 0.00017 0.00570 0.00480 0.01011 1.97367 A20 1.92452 -0.00015 -0.00291 -0.00169 -0.00449 1.92003 A21 1.96768 -0.00001 0.00036 -0.00225 -0.00180 1.96588 A22 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A23 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A24 1.82585 0.00006 -0.00098 0.00078 -0.00025 1.82560 A25 1.90159 0.00008 0.00257 -0.00050 0.00186 1.90345 A26 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A27 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A28 1.91389 0.00000 -0.00186 0.00208 0.00026 1.91416 A29 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A30 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A31 1.77314 0.00003 0.00114 0.00114 0.00164 1.77478 A32 1.80438 -0.00007 -0.00246 0.00008 -0.00227 1.80211 A33 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A34 2.09144 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 D1 -0.00471 0.00001 -0.00291 0.00289 -0.00003 -0.00475 D2 -3.13521 -0.00005 0.00490 -0.00716 -0.00226 -3.13747 D3 3.13526 0.00002 -0.00477 0.00488 0.00009 3.13535 D4 0.00476 -0.00003 0.00303 -0.00517 -0.00213 0.00262 D5 -0.00930 -0.00001 -0.00314 -0.00069 -0.00384 -0.01314 D6 3.13892 -0.00002 -0.00112 -0.00189 -0.00300 3.13593 D7 3.13392 -0.00002 -0.00127 -0.00268 -0.00397 3.12995 D8 -0.00104 -0.00003 0.00075 -0.00388 -0.00313 -0.00417 D9 0.01495 0.00001 0.00706 -0.00130 0.00579 0.02073 D10 -3.10118 0.00002 0.01810 -0.00410 0.01397 -3.08721 D11 -3.13776 0.00007 -0.00077 0.00877 0.00802 -3.12974 D12 0.02929 0.00007 0.01027 0.00596 0.01621 0.04550 D13 -0.01132 -0.00003 -0.00523 -0.00246 -0.00772 -0.01904 D14 3.08835 -0.00002 -0.00192 -0.00404 -0.00599 3.08237 D15 3.10497 -0.00003 -0.01624 0.00025 -0.01600 3.08897 D16 -0.07854 -0.00002 -0.01292 -0.00133 -0.01427 -0.09281 D17 -2.40189 -0.00011 -0.02191 -0.01146 -0.03349 -2.43537 D18 1.75774 -0.00005 -0.01943 -0.01272 -0.03213 1.72562 D19 -0.27576 -0.00003 -0.01653 -0.01120 -0.02780 -0.30356 D20 0.76532 -0.00011 -0.01077 -0.01424 -0.02515 0.74017 D21 -1.35824 -0.00005 -0.00829 -0.01550 -0.02379 -1.38202 D22 2.89144 -0.00003 -0.00539 -0.01398 -0.01946 2.87198 D23 -0.00256 0.00003 -0.00075 0.00467 0.00392 0.00136 D24 3.13763 0.00000 0.00284 -0.00115 0.00168 3.13931 D25 -3.10129 0.00001 -0.00425 0.00619 0.00198 -3.09932 D26 0.03890 -0.00001 -0.00066 0.00037 -0.00026 0.03864 D27 -0.86604 0.00004 0.01573 0.00623 0.02203 -0.84402 D28 1.26088 0.00007 0.01493 0.00880 0.02371 1.28458 D29 -2.85276 0.00003 0.01363 0.00851 0.02216 -2.83059 D30 2.23319 0.00006 0.01915 0.00468 0.02386 2.25705 D31 -1.92307 0.00008 0.01835 0.00725 0.02554 -1.89753 D32 0.24648 0.00005 0.01704 0.00695 0.02400 0.27048 D33 0.01291 -0.00001 0.00496 -0.00309 0.00188 0.01479 D34 -3.13531 0.00000 0.00294 -0.00189 0.00104 -3.13427 D35 -3.12729 0.00002 0.00137 0.00272 0.00412 -3.12317 D36 0.00768 0.00002 -0.00065 0.00392 0.00328 0.01096 D37 -0.50961 0.00017 0.02844 0.02343 0.05189 -0.45772 D38 -2.49341 0.00016 0.03257 0.02299 0.05563 -2.43778 D39 1.62832 0.00006 0.02616 0.02403 0.05010 1.67842 D40 -0.35547 0.00004 0.03029 0.02358 0.05384 -0.30163 D41 -2.68653 0.00009 0.02370 0.02399 0.04767 -2.63886 D42 1.61285 0.00007 0.02784 0.02354 0.05142 1.66427 D43 1.07025 0.00002 0.00975 0.00866 0.01825 1.08850 D44 -1.08717 0.00002 0.00972 0.00710 0.01678 -1.07039 D45 -3.10882 0.00002 0.01056 0.00681 0.01728 -3.09154 D46 -0.38085 -0.00015 -0.02774 -0.02160 -0.04928 -0.43013 D47 1.51996 -0.00020 -0.03113 -0.02099 -0.05220 1.46776 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158054 0.001800 NO RMS Displacement 0.026647 0.001200 NO Predicted change in Energy=-3.862279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000698 -1.053887 -0.151363 2 6 0 1.709496 -1.555832 0.020646 3 6 0 0.629768 -0.679339 0.218268 4 6 0 0.859890 0.711085 0.215815 5 6 0 2.157771 1.206561 0.040607 6 6 0 3.228062 0.326635 -0.133842 7 1 0 3.834043 -1.739821 -0.298315 8 1 0 1.542076 -2.631131 0.009509 9 6 0 -0.731953 -1.210313 0.469959 10 6 0 -0.309234 1.644576 0.350647 11 1 0 2.333887 2.281716 0.036799 12 1 0 4.236778 0.714674 -0.262972 13 16 0 -2.048634 -0.266645 -0.407135 14 8 0 -1.334293 1.245987 -0.566996 15 8 0 -3.125750 -0.194867 0.582036 16 1 0 -0.951098 -1.194570 1.560423 17 1 0 -0.834798 -2.272074 0.180415 18 1 0 -0.718150 1.667635 1.379166 19 1 0 -0.081920 2.681235 0.029758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395972 0.000000 3 C 2.428625 1.404673 0.000000 4 C 2.798751 2.428752 1.409340 0.000000 5 C 2.420125 2.798601 2.433717 1.400247 0.000000 6 C 1.399229 2.423549 2.808397 2.424521 1.396505 7 H 1.089296 2.156221 3.414507 3.888041 3.406748 8 H 2.154334 1.088311 2.164573 3.417359 3.886892 9 C 3.787241 2.506380 1.483093 2.508051 3.791586 10 C 4.299927 3.798261 2.509946 1.502144 2.524697 11 H 3.406800 3.888046 3.421228 2.161388 1.089490 12 H 2.160591 3.409221 3.896842 3.410663 2.157865 13 S 5.116730 3.996066 2.781238 3.131060 4.479359 14 O 4.924867 4.178537 2.860255 2.390262 3.544749 15 O 6.229700 5.054403 3.804071 4.103680 5.492972 16 H 4.308909 3.095187 2.136815 2.952824 4.211928 17 H 4.037956 2.648011 2.164069 3.431102 4.590852 18 H 4.855824 4.257908 2.944971 2.181418 3.205503 19 H 4.846284 4.600216 3.440275 2.191600 2.681603 6 7 8 9 10 6 C 0.000000 7 H 2.159747 0.000000 8 H 3.407562 2.478367 0.000000 9 C 4.290513 4.660359 2.720651 0.000000 10 C 3.805807 5.389067 4.671766 2.888480 0.000000 11 H 2.156620 4.305291 4.976321 4.667040 2.736885 12 H 1.088465 2.487567 4.304657 5.378758 4.680542 13 S 5.316972 6.065310 4.319442 1.842133 2.693049 14 O 4.674175 5.974859 4.861882 2.733404 1.432371 15 O 6.415245 7.183358 5.296392 2.602683 3.371921 16 H 4.759199 5.162343 3.268785 1.112378 3.152190 17 H 4.833102 4.723405 2.409909 1.105328 3.955420 18 H 4.433967 5.928505 5.046184 3.018183 1.107067 19 H 4.065327 5.915077 5.555088 3.969945 1.108739 11 12 13 14 15 11 H 0.000000 12 H 2.483239 0.000000 13 S 5.088980 6.363189 0.000000 14 O 3.859125 5.604601 1.680445 0.000000 15 O 6.019833 7.466466 1.464169 2.570147 0.000000 16 H 5.019674 5.820999 2.436579 3.260226 2.585684 17 H 5.549612 5.902384 2.416683 3.631098 3.118421 18 H 3.390277 5.306229 2.950000 2.084459 3.146565 19 H 2.448630 4.754388 3.570552 1.996119 4.223965 16 17 18 19 16 H 0.000000 17 H 1.754698 0.000000 18 H 2.877384 4.119699 0.000000 19 H 4.256791 5.012464 1.803629 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 2.992969 -0.936450 -0.172282 2 6 0 1.719056 -1.491985 -0.040876 3 6 0 0.604521 -0.664334 0.173395 4 6 0 0.782494 0.732618 0.228990 5 6 0 2.063369 1.282066 0.094243 6 6 0 3.168263 0.449721 -0.097163 7 1 0 3.853450 -1.584895 -0.332458 8 1 0 1.592148 -2.571427 -0.096724 9 6 0 -0.739937 -1.254608 0.382138 10 6 0 -0.422575 1.616384 0.381311 11 1 0 2.199191 2.362277 0.135293 12 1 0 4.163548 0.879423 -0.194737 13 16 0 -2.077975 -0.325989 -0.478545 14 8 0 -1.418433 1.217048 -0.567628 15 8 0 -3.171422 -0.333163 0.495166 16 1 0 -0.975497 -1.290186 1.468706 17 1 0 -0.798743 -2.307119 0.049704 18 1 0 -0.847118 1.583586 1.403213 19 1 0 -0.229504 2.672611 0.104885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255137 0.6888840 0.5675371 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 341.0977714044 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 -0.000518 -0.000742 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) = -0.789508784349E-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 -0.000013619 -0.000057629 -0.000023129 2 6 0.000087758 -0.000115361 0.000035215 3 6 0.000027718 0.000446602 0.000294239 4 6 -0.000138767 -0.000371522 -0.000139760 5 6 0.000098828 0.000023158 -0.000148011 6 6 -0.000033524 0.000050780 -0.000077835 7 1 -0.000007577 0.000001937 0.000011822 8 1 0.000016197 -0.000027088 0.000038881 9 6 -0.000117839 0.000088634 -0.000287124 10 6 -0.000091912 0.000206001 0.000319271 11 1 0.000021638 -0.000003145 0.000042466 12 1 -0.000004396 -0.000000024 0.000030214 13 16 0.000374675 0.000104429 -0.000036624 14 8 0.000130883 -0.000287739 -0.000330510 15 8 -0.000402658 -0.000060833 0.000283085 16 1 0.000018767 -0.000016529 0.000245946 17 1 -0.000000349 -0.000041482 -0.000263664 18 1 0.000041018 -0.000009716 0.000025660 19 1 -0.000006839 0.000069526 -0.000020141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446602 RMS 0.000164511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484481 RMS 0.000087301 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= -4.58D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3241D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02467 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 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 0.23115 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33557 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38992 0.40426 Eigenvalues --- 0.41664 0.44434 0.45407 0.45868 0.46143 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95128560D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35720 -0.58933 0.23213 Iteration 1 RMS(Cart)= 0.01025289 RMS(Int)= 0.00007475 Iteration 2 RMS(Cart)= 0.00008290 RMS(Int)= 0.00003277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003277 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 2.65445 0.00015 0.00002 0.00054 0.00056 2.65501 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R14 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R15 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R16 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R17 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R18 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R19 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R20 2.76688 0.00048 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 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10162 -0.00014 -0.00108 -0.00120 -0.00222 2.09940 A9 2.09836 0.00008 0.00126 0.00136 0.00255 2.10090 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.97367 0.00001 0.00282 0.00144 0.00413 1.97780 A20 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A21 1.96588 -0.00003 -0.00069 -0.00104 -0.00170 1.96418 A22 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A23 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A24 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A25 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A26 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A27 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97731 A28 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A29 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A30 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A31 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A32 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A33 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A34 2.08719 0.00007 -0.00120 -0.00038 -0.00170 2.08550 D1 -0.00475 0.00000 0.00039 -0.00134 -0.00095 -0.00570 D2 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13715 D3 3.13535 0.00000 0.00070 -0.00219 -0.00150 3.13385 D4 0.00262 -0.00001 -0.00118 0.00096 -0.00022 0.00240 D5 -0.01314 0.00002 -0.00094 0.00062 -0.00031 -0.01345 D6 3.13593 -0.00001 -0.00092 -0.00084 -0.00176 3.13417 D7 3.12995 0.00002 -0.00124 0.00147 0.00023 3.13018 D8 -0.00417 -0.00002 -0.00122 0.00001 -0.00121 -0.00538 D9 0.02073 -0.00003 0.00109 0.00038 0.00147 0.02220 D10 -3.08721 -0.00010 0.00248 -0.00143 0.00104 -3.08616 D11 -3.12974 -0.00001 0.00297 -0.00278 0.00019 -3.12955 D12 0.04550 -0.00009 0.00436 -0.00459 -0.00023 0.04527 D13 -0.01904 0.00004 -0.00203 0.00131 -0.00072 -0.01976 D14 3.08237 0.00003 -0.00187 0.00138 -0.00051 3.08186 D15 3.08897 0.00011 -0.00346 0.00306 -0.00039 3.08858 D16 -0.09281 0.00010 -0.00330 0.00313 -0.00017 -0.09299 D17 -2.43537 0.00004 -0.00892 -0.00556 -0.01451 -2.44988 D18 1.72562 -0.00002 -0.00878 -0.00684 -0.01560 1.71001 D19 -0.30356 -0.00008 -0.00763 -0.00726 -0.01491 -0.31847 D20 0.74017 -0.00004 -0.00749 -0.00735 -0.01488 0.72529 D21 -1.38202 -0.00009 -0.00735 -0.00863 -0.01598 -1.39800 D22 2.87198 -0.00016 -0.00620 -0.00905 -0.01528 2.85670 D23 0.00136 -0.00002 0.00150 -0.00203 -0.00053 0.00084 D24 3.13931 0.00001 0.00021 0.00164 0.00184 3.14116 D25 -3.09932 -0.00001 0.00130 -0.00213 -0.00082 -3.10013 D26 0.03864 0.00002 0.00000 0.00154 0.00155 0.04019 D27 -0.84402 -0.00001 0.00568 -0.00028 0.00542 -0.83859 D28 1.28458 0.00000 0.00639 -0.00057 0.00582 1.29041 D29 -2.83059 0.00004 0.00602 0.00000 0.00603 -2.82456 D30 2.25705 -0.00002 0.00586 -0.00020 0.00568 2.26273 D31 -1.89753 -0.00001 0.00657 -0.00049 0.00607 -1.89146 D32 0.27048 0.00003 0.00620 0.00008 0.00628 0.27676 D33 0.01479 -0.00001 -0.00002 0.00107 0.00105 0.01585 D34 -3.13427 0.00003 -0.00004 0.00254 0.00250 -3.13177 D35 -3.12317 -0.00004 0.00128 -0.00260 -0.00131 -3.12448 D36 0.01096 -0.00001 0.00126 -0.00113 0.00013 0.01109 D37 -0.45772 0.00007 0.01458 0.00863 0.02322 -0.43451 D38 -2.43778 -0.00008 0.01535 0.00706 0.02242 -2.41536 D39 1.67842 0.00007 0.01426 0.00958 0.02381 1.70224 D40 -0.30163 -0.00008 0.01502 0.00800 0.02302 -0.27861 D41 -2.63886 0.00016 0.01373 0.01010 0.02383 -2.61503 D42 1.66427 0.00000 0.01450 0.00852 0.02303 1.68730 D43 1.08850 0.00005 0.00516 0.00355 0.00867 1.09716 D44 -1.07039 0.00007 0.00464 0.00395 0.00858 -1.06181 D45 -3.09154 0.00002 0.00470 0.00346 0.00814 -3.08340 D46 -0.43013 -0.00011 -0.01375 -0.00738 -0.02111 -0.45124 D47 1.46776 0.00000 -0.01432 -0.00626 -0.02060 1.44716 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058639 0.001800 NO RMS Displacement 0.010248 0.001200 NO Predicted change in Energy=-6.994996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001162 -1.053438 -0.147330 2 6 0 1.709509 -1.555498 0.020319 3 6 0 0.628591 -0.679383 0.215198 4 6 0 0.858285 0.710909 0.212576 5 6 0 2.156762 1.206575 0.040836 6 6 0 3.228025 0.327139 -0.129326 7 1 0 3.835193 -1.739258 -0.290718 8 1 0 1.542683 -2.630933 0.009108 9 6 0 -0.732589 -1.214251 0.463408 10 6 0 -0.310098 1.646018 0.343593 11 1 0 2.332888 2.281735 0.038602 12 1 0 4.237210 0.715519 -0.253386 13 16 0 -2.056806 -0.264068 -0.394033 14 8 0 -1.335389 1.242651 -0.571844 15 8 0 -3.116987 -0.181934 0.613067 16 1 0 -0.947054 -1.213885 1.555466 17 1 0 -0.834289 -2.272069 0.158749 18 1 0 -0.718195 1.674918 1.372356 19 1 0 -0.082262 2.680876 0.016784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.429082 1.404969 0.000000 4 C 2.798995 2.428610 1.409142 0.000000 5 C 2.419933 2.798125 2.433629 1.400436 0.000000 6 C 1.399208 2.423347 2.808708 2.424839 1.396412 7 H 1.089274 2.156165 3.414906 3.888265 3.406610 8 H 2.154095 1.088355 2.164852 3.417266 3.886460 9 C 3.786787 2.505317 1.483409 2.509988 3.793061 10 C 4.300292 3.799082 2.510999 1.502236 2.523920 11 H 3.406544 3.887582 3.421116 2.161530 1.089492 12 H 2.160618 3.409062 3.897108 3.410905 2.157768 13 S 5.125135 4.003074 2.784781 3.133099 4.483978 14 O 4.925233 4.177523 2.858474 2.389618 3.545673 15 O 6.226514 5.053028 3.799357 4.093941 5.483415 16 H 4.302752 3.087184 2.136508 2.960986 4.217394 17 H 4.036017 2.646421 2.163297 3.430141 4.589255 18 H 4.856644 4.261142 2.948827 2.181672 3.202760 19 H 4.845569 4.599708 3.440352 2.191742 2.680927 6 7 8 9 10 6 C 0.000000 7 H 2.159791 0.000000 8 H 3.407306 2.478020 0.000000 9 C 4.291116 4.659288 2.718499 0.000000 10 C 3.805445 5.389423 4.673006 2.893786 0.000000 11 H 2.156366 4.305085 4.975902 4.668996 2.735421 12 H 1.088432 2.487759 4.304430 5.379284 4.679767 13 S 5.324381 6.074744 4.326765 1.841631 2.691377 14 O 4.675333 5.975428 4.860603 2.733402 1.432463 15 O 6.408548 7.181567 5.298575 2.602583 3.360454 16 H 4.758631 5.153087 3.255463 1.112918 3.170709 17 H 4.831280 4.721226 2.408562 1.105504 3.957316 18 H 4.432179 5.929229 5.050779 3.028810 1.107128 19 H 4.064410 5.914271 5.554802 3.974219 1.108893 11 12 13 14 15 11 H 0.000000 12 H 2.482887 0.000000 13 S 5.092906 6.371342 0.000000 14 O 3.861165 5.606527 1.679959 0.000000 15 O 6.008395 7.459248 1.464575 2.570515 0.000000 16 H 5.027749 5.819892 2.436031 3.272740 2.581017 17 H 5.548205 5.900478 2.414992 3.624656 3.128224 18 H 3.384706 5.302784 2.944771 2.085113 3.127079 19 H 2.448007 4.753257 3.569354 1.996322 4.214356 16 17 18 19 16 H 0.000000 17 H 1.755929 0.000000 18 H 2.903634 4.130984 0.000000 19 H 4.276047 5.011723 1.803868 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 2.995937 -0.933373 -0.167154 2 6 0 1.721990 -1.490550 -0.044052 3 6 0 0.604924 -0.664890 0.166627 4 6 0 0.780780 0.732007 0.225227 5 6 0 2.061860 1.283228 0.097901 6 6 0 3.168993 0.452856 -0.088399 7 1 0 3.858122 -1.580539 -0.323142 8 1 0 1.597024 -2.570131 -0.102406 9 6 0 -0.738577 -1.260812 0.367583 10 6 0 -0.424876 1.615915 0.372914 11 1 0 2.196356 2.363447 0.142985 12 1 0 4.164376 0.884017 -0.177820 13 16 0 -2.083863 -0.326572 -0.474442 14 8 0 -1.418266 1.212492 -0.577022 15 8 0 -3.163237 -0.326688 0.515474 16 1 0 -0.971260 -1.314070 1.454601 17 1 0 -0.794215 -2.308110 0.017999 18 1 0 -0.851054 1.586448 1.394304 19 1 0 -0.231693 2.671378 0.093051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259751 0.6886177 0.5673987 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 341.0993415432 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000285 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) = -0.789613723247E-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 -0.000070239 -0.000106983 -0.000024354 2 6 0.000078911 -0.000069543 0.000140956 3 6 -0.000038847 0.000330016 0.000113370 4 6 -0.000105679 -0.000269032 -0.000123460 5 6 0.000118988 0.000001693 0.000023625 6 6 -0.000032905 0.000100660 -0.000018601 7 1 -0.000002974 0.000002975 -0.000013007 8 1 -0.000003756 -0.000001451 0.000018650 9 6 -0.000040345 0.000076724 -0.000025510 10 6 -0.000004554 0.000154251 0.000226333 11 1 -0.000008211 0.000003341 -0.000028930 12 1 0.000002936 0.000001218 -0.000039808 13 16 0.000227139 0.000126520 -0.000086708 14 8 0.000016961 -0.000218806 -0.000179362 15 8 -0.000211644 -0.000050972 0.000158655 16 1 0.000053219 -0.000017757 0.000046538 17 1 0.000000269 -0.000035509 -0.000182348 18 1 0.000029213 -0.000020470 -0.000025748 19 1 -0.000008482 -0.000006877 0.000019708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330016 RMS 0.000107017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259444 RMS 0.000058031 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= -1.05D-05 DEPred=-6.99D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3233D-01 Trust test= 1.50D+00 RLast= 7.74D-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 --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 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 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33464 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40387 Eigenvalues --- 0.41696 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03687854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77484 -0.66409 -0.57894 0.46818 Iteration 1 RMS(Cart)= 0.00771581 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00004940 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 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 -0.00003 2.05839 R4 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00007 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R14 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R15 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R16 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R17 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R18 2.09550 -0.00001 0.00024 -0.00019 0.00004 2.09555 R19 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09828 -0.00002 -0.00015 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 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09940 -0.00014 -0.00175 -0.00058 -0.00232 2.09707 A9 2.10090 0.00009 0.00189 0.00057 0.00247 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A19 1.97780 -0.00001 0.00272 0.00050 0.00322 1.98102 A20 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A21 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A22 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A23 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A24 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 A25 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A26 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A27 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A28 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A29 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A30 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A31 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A32 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A33 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 D1 -0.00570 0.00003 0.00007 0.00111 0.00118 -0.00452 D2 -3.13715 -0.00002 -0.00138 0.00097 -0.00041 -3.13756 D3 3.13385 0.00005 0.00019 0.00158 0.00177 3.13563 D4 0.00240 -0.00001 -0.00126 0.00144 0.00018 0.00258 D5 -0.01345 0.00002 0.00021 0.00094 0.00115 -0.01230 D6 3.13417 0.00002 -0.00138 0.00231 0.00093 3.13510 D7 3.13018 0.00001 0.00010 0.00046 0.00056 3.13074 D8 -0.00538 0.00001 -0.00150 0.00184 0.00034 -0.00504 D9 0.02220 -0.00006 -0.00020 -0.00271 -0.00292 0.01929 D10 -3.08616 -0.00011 -0.00272 -0.00152 -0.00423 -3.09039 D11 -3.12955 -0.00001 0.00125 -0.00257 -0.00132 -3.13088 D12 0.04527 -0.00005 -0.00127 -0.00138 -0.00264 0.04263 D13 -0.01976 0.00005 0.00005 0.00230 0.00236 -0.01741 D14 3.08186 0.00004 -0.00052 0.00310 0.00258 3.08444 D15 3.08858 0.00008 0.00247 0.00109 0.00358 3.09215 D16 -0.09299 0.00008 0.00191 0.00188 0.00380 -0.08919 D17 -2.44988 0.00003 -0.00881 -0.00397 -0.01277 -2.46265 D18 1.71001 -0.00002 -0.01020 -0.00455 -0.01475 1.69526 D19 -0.31847 -0.00006 -0.01000 -0.00466 -0.01466 -0.33313 D20 0.72529 -0.00001 -0.01130 -0.00276 -0.01405 0.71124 D21 -1.39800 -0.00007 -0.01269 -0.00333 -0.01603 -1.41403 D22 2.85670 -0.00010 -0.01249 -0.00344 -0.01593 2.84077 D23 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00078 D24 3.14116 -0.00003 0.00082 -0.00204 -0.00122 3.13993 D25 -3.10013 0.00001 0.00078 -0.00109 -0.00032 -3.10046 D26 0.04019 -0.00003 0.00136 -0.00285 -0.00149 0.03869 D27 -0.83859 -0.00002 0.00223 -0.00081 0.00142 -0.83717 D28 1.29041 -0.00002 0.00295 -0.00171 0.00125 1.29166 D29 -2.82456 0.00000 0.00331 -0.00158 0.00173 -2.82284 D30 2.26273 -0.00003 0.00168 -0.00001 0.00167 2.26440 D31 -1.89146 -0.00002 0.00239 -0.00090 0.00150 -1.88996 D32 0.27676 0.00000 0.00275 -0.00077 0.00197 0.27873 D33 0.01585 -0.00004 -0.00036 -0.00134 -0.00171 0.01414 D34 -3.13177 -0.00004 0.00123 -0.00272 -0.00149 -3.13326 D35 -3.12448 0.00000 -0.00094 0.00041 -0.00054 -3.12501 D36 0.01109 0.00000 0.00065 -0.00097 -0.00032 0.01077 D37 -0.43451 0.00002 0.01577 0.00250 0.01827 -0.41624 D38 -2.41536 -0.00006 0.01441 0.00258 0.01698 -2.39837 D39 1.70224 0.00003 0.01667 0.00278 0.01946 1.72170 D40 -0.27861 -0.00006 0.01531 0.00286 0.01818 -0.26044 D41 -2.61503 0.00010 0.01710 0.00306 0.02017 -2.59487 D42 1.68730 0.00001 0.01574 0.00314 0.01888 1.70618 D43 1.09716 0.00002 0.00600 0.00099 0.00701 1.10417 D44 -1.06181 0.00004 0.00578 0.00166 0.00744 -1.05437 D45 -3.08340 0.00001 0.00526 0.00152 0.00680 -3.07660 D46 -0.45124 -0.00003 -0.01404 -0.00169 -0.01574 -0.46697 D47 1.44716 0.00000 -0.01302 -0.00225 -0.01527 1.43188 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039827 0.001800 NO RMS Displacement 0.007713 0.001200 NO Predicted change in Energy=-4.028473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001345 -1.053243 -0.142917 2 6 0 1.709780 -1.555145 0.024561 3 6 0 0.627821 -0.678888 0.214810 4 6 0 0.857286 0.711022 0.211208 5 6 0 2.156089 1.206748 0.040289 6 6 0 3.227678 0.327581 -0.127990 7 1 0 3.835650 -1.739114 -0.284313 8 1 0 1.543306 -2.630672 0.015379 9 6 0 -0.733252 -1.217046 0.457326 10 6 0 -0.310443 1.647255 0.340479 11 1 0 2.331822 2.281967 0.036167 12 1 0 4.236702 0.716133 -0.252772 13 16 0 -2.061895 -0.260921 -0.385678 14 8 0 -1.335170 1.241245 -0.574727 15 8 0 -3.110511 -0.172920 0.633550 16 1 0 -0.945484 -1.231238 1.549997 17 1 0 -0.833369 -2.270884 0.137673 18 1 0 -0.718505 1.678449 1.369089 19 1 0 -0.082210 2.681295 0.011291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.429346 1.405224 0.000000 4 C 2.799111 2.428394 1.408729 0.000000 5 C 2.419831 2.797766 2.433451 1.400659 0.000000 6 C 1.399330 2.423209 2.808869 2.425044 1.396265 7 H 1.089255 2.156054 3.415167 3.888362 3.406523 8 H 2.153884 1.088373 2.165028 3.417001 3.886119 9 C 3.786071 2.503997 1.483559 2.511539 3.794336 10 C 4.300500 3.799536 2.511389 1.502276 2.523478 11 H 3.406458 3.887223 3.420847 2.161658 1.089493 12 H 2.160756 3.408952 3.897273 3.411123 2.157670 13 S 5.130605 4.008597 2.787446 3.134097 4.486300 14 O 4.925088 4.177399 2.857204 2.388659 3.545182 15 O 6.223556 5.051397 3.795586 4.086947 5.476542 16 H 4.298267 3.079334 2.136142 2.968957 4.224067 17 H 4.033163 2.644368 2.162285 3.428627 4.586967 18 H 4.856500 4.261509 2.949915 2.181679 3.201797 19 H 4.845499 4.599873 3.440407 2.191939 2.680506 6 7 8 9 10 6 C 0.000000 7 H 2.159930 0.000000 8 H 3.407187 2.477808 0.000000 9 C 4.291553 4.658052 2.715948 0.000000 10 C 3.805168 5.389615 4.673622 2.897695 0.000000 11 H 2.156184 4.305032 4.975562 4.670668 2.734416 12 H 1.088427 2.487986 4.304346 5.379764 4.679259 13 S 5.328444 6.080820 4.332903 1.841229 2.689985 14 O 4.674819 5.975304 4.860617 2.733246 1.432658 15 O 6.403364 7.179455 5.299122 2.602424 3.352507 16 H 4.760339 5.146054 3.241535 1.113182 3.186209 17 H 4.828529 4.718113 2.406863 1.105792 3.958079 18 H 4.431529 5.929065 5.051421 3.035691 1.107035 19 H 4.063831 5.914138 5.555116 3.977419 1.108916 11 12 13 14 15 11 H 0.000000 12 H 2.482718 0.000000 13 S 5.094014 6.375314 0.000000 14 O 3.860456 5.605814 1.679396 0.000000 15 O 6.000194 7.453691 1.464979 2.571310 0.000000 16 H 5.037363 5.822137 2.436130 3.283212 2.578227 17 H 5.545916 5.897486 2.413116 3.618614 3.135717 18 H 3.383107 5.301940 2.940248 2.085628 3.112921 19 H 2.446964 4.752325 3.568385 1.996765 4.207654 16 17 18 19 16 H 0.000000 17 H 1.757297 0.000000 18 H 2.924128 4.138456 0.000000 19 H 4.291943 5.010418 1.803937 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 2.997753 -0.931244 -0.163199 2 6 0 1.724254 -1.489679 -0.043020 3 6 0 0.605164 -0.665161 0.163048 4 6 0 0.779426 0.731441 0.223490 5 6 0 2.060465 1.284140 0.099754 6 6 0 3.168911 0.455359 -0.084699 7 1 0 3.860998 -1.577432 -0.317236 8 1 0 1.600702 -2.569432 -0.101527 9 6 0 -0.737705 -1.265752 0.355251 10 6 0 -0.426621 1.615161 0.369514 11 1 0 2.193521 2.364525 0.145142 12 1 0 4.163853 0.887819 -0.172689 13 16 0 -2.087653 -0.326078 -0.472261 14 8 0 -1.417681 1.209950 -0.582387 15 8 0 -3.157259 -0.323280 0.528789 16 1 0 -0.969007 -1.335731 1.441886 17 1 0 -0.790186 -2.307762 -0.011136 18 1 0 -0.854202 1.585685 1.390215 19 1 0 -0.233583 2.670628 0.089477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257669 0.6885828 0.5673915 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 341.1081901062 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000106 -0.000218 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) = -0.789668807896E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.000060044 -0.000076964 -0.000011675 2 6 0.000098576 -0.000044002 -0.000001409 3 6 -0.000050351 0.000111949 0.000030397 4 6 -0.000022029 -0.000049287 -0.000026090 5 6 0.000094652 -0.000008563 -0.000045999 6 6 -0.000024323 0.000081343 0.000030225 7 1 0.000011153 0.000008242 0.000009741 8 1 -0.000005764 0.000003518 0.000034906 9 6 -0.000009221 -0.000023535 0.000118056 10 6 0.000046266 0.000066499 0.000046318 11 1 -0.000014279 0.000005736 0.000003977 12 1 0.000005978 -0.000009096 -0.000027887 13 16 0.000016556 0.000093849 -0.000024290 14 8 -0.000073278 -0.000061133 -0.000030514 15 8 -0.000002347 -0.000014073 -0.000006994 16 1 0.000019013 -0.000011465 -0.000079400 17 1 -0.000009760 -0.000017720 -0.000044080 18 1 -0.000004570 -0.000009249 -0.000005060 19 1 -0.000016229 -0.000046049 0.000029778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118056 RMS 0.000045629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081416 RMS 0.000022723 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= -5.51D-06 DEPred=-4.03D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9399D-01 Trust test= 1.37D+00 RLast= 6.47D-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 --- 0.02515 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 0.23125 Eigenvalues --- 0.23784 0.24541 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33570 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 0.40339 Eigenvalues --- 0.41689 0.43962 0.45299 0.45833 0.46166 Eigenvalues --- 0.89670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79616711D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52463 -0.66901 -0.03289 0.39588 -0.21861 Iteration 1 RMS(Cart)= 0.00228803 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -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 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R14 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R15 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R16 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R17 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R18 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 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 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A9 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A20 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A21 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A22 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A23 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A24 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82834 A25 1.90117 0.00000 -0.00057 0.00024 -0.00031 1.90086 A26 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A27 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A28 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A29 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A30 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A31 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D2 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D3 3.13563 0.00000 0.00050 -0.00019 0.00031 3.13594 D4 0.00258 0.00000 0.00090 -0.00046 0.00044 0.00302 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 0.00113 3.13188 D8 -0.00504 0.00001 0.00101 0.00014 0.00114 -0.00390 D9 0.01929 -0.00002 -0.00185 -0.00023 -0.00208 0.01721 D10 -3.09039 -0.00003 -0.00248 -0.00049 -0.00297 -3.09336 D11 -3.13088 -0.00002 -0.00224 0.00004 -0.00221 -3.13309 D12 0.04263 -0.00003 -0.00288 -0.00022 -0.00310 0.03953 D13 -0.01741 0.00002 0.00202 0.00039 0.00242 -0.01499 D14 3.08444 0.00003 0.00224 0.00074 0.00298 3.08742 D15 3.09215 0.00003 0.00265 0.00065 0.00329 3.09545 D16 -0.08919 0.00003 0.00286 0.00100 0.00386 -0.08533 D17 -2.46265 -0.00001 -0.00154 -0.00079 -0.00231 -2.46496 D18 1.69526 -0.00001 -0.00233 -0.00069 -0.00303 1.69224 D19 -0.33313 -0.00003 -0.00277 -0.00059 -0.00336 -0.33648 D20 0.71124 -0.00001 -0.00217 -0.00105 -0.00320 0.70804 D21 -1.41403 -0.00002 -0.00297 -0.00095 -0.00392 -1.41795 D22 2.84077 -0.00003 -0.00341 -0.00086 -0.00425 2.83652 D23 0.00078 -0.00001 -0.00074 -0.00025 -0.00100 -0.00021 D24 3.13993 -0.00001 -0.00083 0.00015 -0.00068 3.13925 D25 -3.10046 -0.00001 -0.00096 -0.00060 -0.00157 -3.10202 D26 0.03869 -0.00001 -0.00105 -0.00020 -0.00125 0.03744 D27 -0.83717 -0.00002 -0.00188 -0.00051 -0.00241 -0.83958 D28 1.29166 -0.00002 -0.00243 -0.00026 -0.00269 1.28897 D29 -2.82284 -0.00001 -0.00211 -0.00040 -0.00251 -2.82535 D30 2.26440 -0.00001 -0.00167 -0.00016 -0.00184 2.26256 D31 -1.88996 -0.00001 -0.00222 0.00009 -0.00212 -1.89208 D32 0.27873 -0.00001 -0.00190 -0.00005 -0.00194 0.27679 D33 0.01414 -0.00001 -0.00073 -0.00005 -0.00078 0.01335 D34 -3.13326 -0.00001 -0.00094 0.00015 -0.00079 -3.13405 D35 -3.12501 -0.00001 -0.00064 -0.00045 -0.00110 -3.12611 D36 0.01077 -0.00001 -0.00085 -0.00025 -0.00111 0.00967 D37 -0.41624 0.00000 0.00075 0.00038 0.00113 -0.41511 D38 -2.39837 -0.00002 0.00007 0.00052 0.00059 -2.39779 D39 1.72170 0.00000 0.00131 0.00044 0.00177 1.72346 D40 -0.26044 -0.00001 0.00063 0.00058 0.00122 -0.25922 D41 -2.59487 0.00001 0.00179 0.00023 0.00202 -2.59285 D42 1.70618 0.00000 0.00111 0.00037 0.00147 1.70766 D43 1.10417 0.00000 0.00047 -0.00021 0.00027 1.10444 D44 -1.05437 0.00000 0.00096 -0.00039 0.00057 -1.05379 D45 -3.07660 0.00000 0.00071 -0.00022 0.00050 -3.07611 D46 -0.46697 0.00002 -0.00010 0.00023 0.00012 -0.46686 D47 1.43188 0.00001 0.00014 0.00020 0.00035 1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010503 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-5.324754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001460 -1.053354 -0.141630 2 6 0 1.710136 -1.555127 0.027297 3 6 0 0.627860 -0.678573 0.215592 4 6 0 0.857368 0.711216 0.211042 5 6 0 2.156076 1.206902 0.038243 6 6 0 3.227538 0.327660 -0.129770 7 1 0 3.835957 -1.739252 -0.281775 8 1 0 1.543833 -2.630696 0.020937 9 6 0 -0.733524 -1.217196 0.455887 10 6 0 -0.310203 1.647467 0.342088 11 1 0 2.331565 2.282160 0.032780 12 1 0 4.236364 0.716045 -0.256758 13 16 0 -2.061824 -0.259528 -0.386180 14 8 0 -1.335114 1.242630 -0.573613 15 8 0 -3.110812 -0.173064 0.632862 16 1 0 -0.946542 -1.234359 1.548177 17 1 0 -0.833278 -2.270172 0.132869 18 1 0 -0.718050 1.676917 1.370795 19 1 0 -0.082172 2.681945 0.014581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428432 1.408619 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396182 7 H 1.089257 2.156047 3.415304 3.888400 3.406498 8 H 2.153860 1.088369 2.165105 3.416979 3.886167 9 C 3.786024 2.503870 1.483652 2.511903 3.794795 10 C 4.300644 3.799668 2.511261 1.502319 2.523679 11 H 3.406587 3.887284 3.420815 2.161690 1.089498 12 H 2.160790 3.408920 3.897355 3.411228 2.157676 13 S 5.130966 4.009641 2.787854 3.133800 4.485670 14 O 4.925853 4.178766 2.857819 2.388527 3.544581 15 O 6.223714 5.051569 3.795697 4.087338 5.477042 16 H 4.298247 3.077971 2.136216 2.971074 4.226806 17 H 4.032520 2.644124 2.162164 3.428274 4.586419 18 H 4.855571 4.259951 2.948611 2.181639 3.202688 19 H 4.846199 4.600576 3.440586 2.192055 2.680684 6 7 8 9 10 6 C 0.000000 7 H 2.159955 0.000000 8 H 3.407263 2.477930 0.000000 9 C 4.291805 4.657988 2.715423 0.000000 10 C 3.805280 5.389779 4.673678 2.898007 0.000000 11 H 2.156214 4.305101 4.975622 4.671112 2.734492 12 H 1.088439 2.487857 4.304359 5.380063 4.679471 13 S 5.328028 6.081472 4.334622 1.841354 2.689829 14 O 4.674608 5.976350 4.862559 2.733591 1.432775 15 O 6.403671 7.179631 5.299068 2.602504 3.352952 16 H 4.762179 5.145477 3.237929 1.112999 3.188181 17 H 4.827830 4.717580 2.406900 1.105916 3.957938 18 H 4.431687 5.927915 5.049135 3.035323 1.106998 19 H 4.064193 5.914942 5.555905 3.977726 1.108784 11 12 13 14 15 11 H 0.000000 12 H 2.482903 0.000000 13 S 5.092895 6.374612 0.000000 14 O 3.859129 5.605271 1.679201 0.000000 15 O 6.000641 7.454055 1.465025 2.571550 0.000000 16 H 5.040666 5.824464 2.436367 3.284578 2.578413 17 H 5.545266 5.896658 2.412762 3.618111 3.136082 18 H 3.384783 5.302681 2.939815 2.085689 3.113244 19 H 2.446689 4.752698 3.568178 1.996864 4.207850 16 17 18 19 16 H 0.000000 17 H 1.757507 0.000000 18 H 2.925611 4.138267 0.000000 19 H 4.293773 5.010151 1.803812 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 -0.931132 -0.162457 2 6 0 1.724844 -1.489791 -0.041029 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779370 0.731318 0.223618 5 6 0 2.060239 1.284359 0.098205 6 6 0 3.168709 0.455783 -0.086398 7 1 0 3.861557 -1.577158 -0.315561 8 1 0 1.601620 -2.569701 -0.097198 9 6 0 -0.737690 -1.266528 0.353235 10 6 0 -0.426719 1.614686 0.371856 11 1 0 2.192866 2.364838 0.142734 12 1 0 4.163414 0.888396 -0.176440 13 16 0 -2.087582 -0.325229 -0.472799 14 8 0 -1.417955 1.210898 -0.580640 15 8 0 -3.157462 -0.324628 0.528027 16 1 0 -0.969602 -1.340021 1.439321 17 1 0 -0.789593 -2.307359 -0.016937 18 1 0 -0.853976 1.582931 1.392585 19 1 0 -0.234143 2.670671 0.093983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254790 0.6885694 0.5673295 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 341.1009010504 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 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) = -0.789677487397E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.000039055 -0.000026059 0.000002225 2 6 0.000039730 0.000012016 -0.000005066 3 6 -0.000026925 0.000017581 -0.000009973 4 6 -0.000014904 -0.000015925 0.000006275 5 6 0.000030840 -0.000024813 0.000001588 6 6 -0.000025177 0.000040079 0.000013706 7 1 0.000006321 0.000005106 0.000005474 8 1 -0.000007478 0.000003629 0.000002803 9 6 0.000044385 -0.000005795 0.000040858 10 6 0.000042044 -0.000009951 -0.000034778 11 1 -0.000009854 -0.000000318 -0.000005237 12 1 -0.000000250 -0.000006944 -0.000008782 13 16 -0.000032246 0.000024183 0.000011037 14 8 -0.000031440 -0.000007873 0.000019629 15 8 0.000043353 0.000000206 -0.000032098 16 1 -0.000008237 -0.000004403 -0.000027689 17 1 -0.000002137 0.000011203 0.000002433 18 1 -0.000007358 -0.000005716 0.000009185 19 1 -0.000001613 -0.000006206 0.000008410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044385 RMS 0.000020580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053356 RMS 0.000010812 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= -8.68D-07 DEPred=-5.32D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-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 0.06423 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 0.31378 0.32521 0.32693 Eigenvalues --- 0.32967 0.33074 0.33635 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40369 Eigenvalues --- 0.41699 0.43767 0.45227 0.45796 0.46238 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.20322939D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23136 -0.25776 -0.04009 0.08528 -0.01879 Iteration 1 RMS(Cart)= 0.00051924 RMS(Int)= 0.00000123 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 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R14 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R15 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R16 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R17 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R18 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 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 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A20 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A21 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A22 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A23 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A24 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82831 A25 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A26 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A27 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A28 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A29 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A30 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 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 0.00004 0.00000 0.00004 2.08408 D1 -0.00420 0.00000 0.00010 -0.00020 -0.00009 -0.00430 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D4 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00028 -0.01089 D6 3.13624 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13188 0.00000 0.00016 0.00014 0.00029 3.13217 D8 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00039 0.00012 -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 -0.00037 0.03915 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.08742 0.00000 0.00054 0.00005 0.00059 3.08801 D15 3.09545 0.00000 0.00039 0.00006 0.00046 3.09590 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D18 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D19 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33659 D20 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D21 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D22 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D28 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D29 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D30 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D31 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D32 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00007 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00007 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00019 0.00004 -0.00015 0.00951 D37 -0.41511 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D38 -2.39779 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D39 1.72346 0.00000 -0.00075 0.00017 -0.00057 1.72289 D40 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D41 -2.59285 0.00000 -0.00075 0.00011 -0.00065 -2.59350 D42 1.70766 0.00000 -0.00072 0.00015 -0.00058 1.70708 D43 1.10444 -0.00001 -0.00036 -0.00013 -0.00048 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 1.43224 0.00000 0.00087 0.00006 0.00093 1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.843156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001449 -1.053378 -0.141464 2 6 0 1.710194 -1.555121 0.027661 3 6 0 0.627897 -0.678528 0.215706 4 6 0 0.857421 0.711206 0.211019 5 6 0 2.156070 1.206895 0.037814 6 6 0 3.227478 0.327671 -0.130171 7 1 0 3.836025 -1.739241 -0.281323 8 1 0 1.543855 -2.630683 0.021750 9 6 0 -0.733497 -1.217056 0.455852 10 6 0 -0.310075 1.647405 0.342560 11 1 0 2.331427 2.282169 0.031973 12 1 0 4.236264 0.715986 -0.257682 13 16 0 -2.061542 -0.259354 -0.386721 14 8 0 -1.335186 1.243059 -0.573144 15 8 0 -3.111060 -0.173534 0.631770 16 1 0 -0.946898 -1.234174 1.547999 17 1 0 -0.833266 -2.270016 0.132841 18 1 0 -0.717828 1.676266 1.371344 19 1 0 -0.082089 2.682050 0.015641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 C 3.785948 2.503849 1.483603 2.511803 3.794718 10 C 4.300547 3.799582 2.511145 1.502271 2.523646 11 H 3.406594 3.887255 3.420746 2.161638 1.089495 12 H 2.160769 3.408868 3.897316 3.411200 2.157665 13 S 5.130741 4.009578 2.787778 3.133628 4.485350 14 O 4.926091 4.179129 2.858055 2.388578 3.544495 15 O 6.223728 5.051556 3.795778 4.087620 5.477319 16 H 4.298420 3.078079 2.136288 2.971125 4.227041 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 H 4.855158 4.259417 2.948140 2.181537 3.202795 19 H 4.846268 4.600656 3.440580 2.192049 2.680658 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 C 4.291728 4.657965 2.715349 0.000000 10 C 3.805188 5.389689 4.673544 2.897802 0.000000 11 H 2.156214 4.305080 4.975589 4.670975 2.734397 12 H 1.088437 2.487748 4.304339 5.379991 4.679426 13 S 5.327678 6.081322 4.334621 1.841419 2.689836 14 O 4.674619 5.976680 4.862988 2.733684 1.432781 15 O 6.403814 7.179636 5.298862 2.602439 3.353353 16 H 4.762460 5.145664 3.237827 1.112932 3.187809 17 H 4.827711 4.717577 2.406892 1.105900 3.957765 18 H 4.431557 5.927442 5.048408 3.034746 1.107019 19 H 4.064185 5.915033 5.555975 3.977580 1.108757 11 12 13 14 15 11 H 0.000000 12 H 2.482989 0.000000 13 S 5.092428 6.374190 0.000000 14 O 3.858752 5.605210 1.679164 0.000000 15 O 6.000908 7.454229 1.464983 2.571436 0.000000 16 H 5.040875 5.824841 2.436359 3.284311 2.578378 17 H 5.545074 5.896511 2.412751 3.618292 3.135684 18 H 3.385113 5.302724 2.939895 2.085625 3.113886 19 H 2.446473 4.752713 3.568191 1.996901 4.208163 16 17 18 19 16 H 0.000000 17 H 1.757428 0.000000 18 H 2.924780 4.137675 0.000000 19 H 4.293346 5.010086 1.803800 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 3.861564 -1.577177 -0.315303 8 1 0 1.601598 -2.569752 -0.096420 9 6 0 -0.737669 -1.266434 0.353371 10 6 0 -0.426613 1.614562 0.372511 11 1 0 2.192703 2.364849 0.141917 12 1 0 4.163277 0.888362 -0.177550 13 16 0 -2.087369 -0.325065 -0.473042 14 8 0 -1.418140 1.211264 -0.579901 15 8 0 -3.157665 -0.325124 0.527278 16 1 0 -0.969878 -1.339908 1.439326 17 1 0 -0.789611 -2.307245 -0.016804 18 1 0 -0.853677 1.582201 1.393324 19 1 0 -0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 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 341.1030210822 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.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) = -0.789677986970E-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 -0.000020793 -0.000001945 2 6 0.000023266 -0.000008547 0.000000195 3 6 -0.000016733 0.000002889 0.000000419 4 6 -0.000018495 -0.000005415 0.000004726 5 6 0.000023736 0.000006342 -0.000000413 6 6 0.000003667 0.000021233 0.000001091 7 1 0.000003489 0.000000952 0.000001837 8 1 -0.000003179 -0.000001989 -0.000003326 9 6 0.000012733 -0.000008823 0.000002851 10 6 0.000005843 0.000000882 -0.000014920 11 1 -0.000001776 0.000003236 -0.000002020 12 1 0.000002141 -0.000002471 -0.000000684 13 16 -0.000015739 0.000008254 0.000009675 14 8 -0.000008026 0.000002922 0.000004812 15 8 0.000011553 0.000000072 -0.000012541 16 1 -0.000005405 -0.000000017 -0.000000546 17 1 -0.000002816 -0.000001442 0.000002075 18 1 -0.000004741 0.000001419 0.000008704 19 1 -0.000002105 0.000001297 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023736 RMS 0.000008766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025236 RMS 0.000005057 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= -5.00D-08 DEPred=-3.84D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18811 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24544 0.31495 0.31844 0.32696 Eigenvalues --- 0.32955 0.33247 0.34022 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37992 0.40568 Eigenvalues --- 0.41684 0.43135 0.44992 0.45804 0.50555 Eigenvalues --- 0.88074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.39793908D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02038 0.02213 -0.06622 0.03065 -0.00695 Iteration 1 RMS(Cart)= 0.00007622 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 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 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R14 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R16 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R17 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R18 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R19 3.17316 0.00000 0.00000 -0.00001 -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 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A20 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A21 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A22 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A23 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A24 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A25 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A26 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A27 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A28 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A29 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A30 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 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 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 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 -0.00002 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 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00009 0.00000 0.00008 -0.08464 D17 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D18 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D19 -0.33659 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D20 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D21 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D22 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83638 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D28 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D29 -2.82607 0.00000 -0.00012 0.00006 -0.00006 -2.82614 D30 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D31 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D32 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00005 0.00001 0.00953 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 -0.00023 0.00014 -0.00009 1.72279 D40 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D41 -2.59350 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D42 1.70708 0.00000 -0.00024 0.00009 -0.00014 1.70693 D43 1.10396 0.00000 -0.00010 -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 1.43317 0.00000 0.00025 -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 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.460439D-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(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,10) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(9,13) 1.8414 -DE/DX = 0.0 ! ! R14 R(9,16) 1.1129 -DE/DX = 0.0 ! ! R15 R(9,17) 1.1059 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4328 -DE/DX = 0.0 ! ! R17 R(10,18) 1.107 -DE/DX = 0.0 ! ! R18 R(10,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(13,14) 1.6792 -DE/DX = 0.0 ! ! R20 R(13,15) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,9,13) 113.5125 -DE/DX = 0.0 ! ! A20 A(3,9,16) 109.9 -DE/DX = 0.0 ! ! A21 A(3,9,17) 112.4028 -DE/DX = 0.0 ! ! A22 A(13,9,16) 108.5863 -DE/DX = 0.0 ! ! A23 A(13,9,17) 107.2465 -DE/DX = 0.0 ! ! A24 A(16,9,17) 104.7547 -DE/DX = 0.0 ! ! A25 A(4,10,14) 108.917 -DE/DX = 0.0 ! ! A26 A(4,10,18) 112.5738 -DE/DX = 0.0 ! ! A27 A(4,10,19) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,10,18) 109.7409 -DE/DX = 0.0 ! ! A29 A(14,10,19) 102.8278 -DE/DX = 0.0 ! ! A30 A(18,10,19) 108.9913 -DE/DX = 0.0 ! ! A31 A(9,13,14) 101.781 -DE/DX = 0.0 ! ! A32 A(9,13,15) 103.24 -DE/DX = 0.0 ! ! A33 A(14,13,15) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,14,13) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 176.9297 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) -141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) 96.9587 -DE/DX = 0.0 ! ! D19 D(2,3,9,17) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) 40.571 -DE/DX = 0.0 ! ! D21 D(4,3,9,16) -81.2427 -DE/DX = 0.0 ! ! D22 D(4,3,9,17) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 179.848 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) -48.1349 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) 73.8131 -DE/DX = 0.0 ! ! D29 D(3,4,10,19) -161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) 129.6133 -DE/DX = 0.0 ! ! D31 D(5,4,10,18) -108.4387 -DE/DX = 0.0 ! ! D32 D(5,4,10,19) 15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5803 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) -23.8284 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -137.4236 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) 98.7141 -DE/DX = 0.0 ! ! D40 D(16,9,13,15) -14.8811 -DE/DX = 0.0 ! ! D41 D(17,9,13,14) -148.5963 -DE/DX = 0.0 ! ! D42 D(17,9,13,15) 97.8084 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) 63.2522 -DE/DX = 0.0 ! ! D44 D(18,10,14,13) -60.3972 -DE/DX = 0.0 ! ! D45 D(19,10,14,13) -176.2657 -DE/DX = 0.0 ! ! D46 D(9,13,14,10) -26.6905 -DE/DX = 0.0 ! ! D47 D(15,13,14,10) 82.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001449 -1.053378 -0.141464 2 6 0 1.710194 -1.555121 0.027661 3 6 0 0.627897 -0.678528 0.215706 4 6 0 0.857421 0.711206 0.211019 5 6 0 2.156070 1.206895 0.037814 6 6 0 3.227478 0.327671 -0.130171 7 1 0 3.836025 -1.739241 -0.281323 8 1 0 1.543855 -2.630683 0.021750 9 6 0 -0.733497 -1.217056 0.455852 10 6 0 -0.310075 1.647405 0.342560 11 1 0 2.331427 2.282169 0.031973 12 1 0 4.236264 0.715986 -0.257682 13 16 0 -2.061542 -0.259354 -0.386721 14 8 0 -1.335186 1.243059 -0.573144 15 8 0 -3.111060 -0.173534 0.631770 16 1 0 -0.946898 -1.234174 1.547999 17 1 0 -0.833266 -2.270016 0.132841 18 1 0 -0.717828 1.676266 1.371344 19 1 0 -0.082089 2.682050 0.015641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 C 3.785948 2.503849 1.483603 2.511803 3.794718 10 C 4.300547 3.799582 2.511145 1.502271 2.523646 11 H 3.406594 3.887255 3.420746 2.161638 1.089495 12 H 2.160769 3.408868 3.897316 3.411200 2.157665 13 S 5.130741 4.009578 2.787778 3.133628 4.485350 14 O 4.926091 4.179129 2.858055 2.388578 3.544495 15 O 6.223728 5.051556 3.795778 4.087620 5.477319 16 H 4.298420 3.078079 2.136288 2.971125 4.227041 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 H 4.855158 4.259417 2.948140 2.181537 3.202795 19 H 4.846268 4.600656 3.440580 2.192049 2.680658 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 C 4.291728 4.657965 2.715349 0.000000 10 C 3.805188 5.389689 4.673544 2.897802 0.000000 11 H 2.156214 4.305080 4.975589 4.670975 2.734397 12 H 1.088437 2.487748 4.304339 5.379991 4.679426 13 S 5.327678 6.081322 4.334621 1.841419 2.689836 14 O 4.674619 5.976680 4.862988 2.733684 1.432781 15 O 6.403814 7.179636 5.298862 2.602439 3.353353 16 H 4.762460 5.145664 3.237827 1.112932 3.187809 17 H 4.827711 4.717577 2.406892 1.105900 3.957765 18 H 4.431557 5.927442 5.048408 3.034746 1.107019 19 H 4.064185 5.915033 5.555975 3.977580 1.108757 11 12 13 14 15 11 H 0.000000 12 H 2.482989 0.000000 13 S 5.092428 6.374190 0.000000 14 O 3.858752 5.605210 1.679164 0.000000 15 O 6.000908 7.454229 1.464983 2.571436 0.000000 16 H 5.040875 5.824841 2.436359 3.284311 2.578378 17 H 5.545074 5.896511 2.412751 3.618292 3.135684 18 H 3.385113 5.302724 2.939895 2.085625 3.113886 19 H 2.446473 4.752713 3.568191 1.996901 4.208163 16 17 18 19 16 H 0.000000 17 H 1.757428 0.000000 18 H 2.924780 4.137675 0.000000 19 H 4.293346 5.010086 1.803800 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 3.861564 -1.577177 -0.315303 8 1 0 1.601598 -2.569752 -0.096420 9 6 0 -0.737669 -1.266434 0.353371 10 6 0 -0.426613 1.614562 0.372511 11 1 0 2.192703 2.364849 0.141917 12 1 0 4.163277 0.888362 -0.177550 13 16 0 -2.087369 -0.325065 -0.473042 14 8 0 -1.418140 1.211264 -0.579901 15 8 0 -3.157665 -0.325124 0.527278 16 1 0 -0.969878 -1.339908 1.439326 17 1 0 -0.789611 -2.307245 -0.016804 18 1 0 -0.853677 1.582201 1.393324 19 1 0 -0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 ********************************************************************** 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 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.611935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849140 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779661 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.558790 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703598 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811360 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 C -0.611935 10 C -0.020730 11 H 0.148907 12 H 0.150860 13 S 1.220339 14 O -0.558790 15 O -0.703598 16 H 0.209158 17 H 0.188640 18 H 0.138400 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 9 C -0.214137 10 C 0.272252 13 S 1.220339 14 O -0.558790 15 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= 3.411030210822D+02 E-N=-6.104234543418D+02 KE=-3.436857067611D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|16-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,3.0014492834,-1.0533777335,-0.1414639374|C,1.7101 935406,-1.5551212043,0.0276605399|C,0.627897099,-0.6785281211,0.215705 6228|C,0.8574208611,0.7112057476,0.2110191503|C,2.1560697755,1.2068946 624,0.0378140878|C,3.2274783427,0.3276712272,-0.1301710227|H,3.8360249 921,-1.7392411348,-0.281323175|H,1.5438554708,-2.6306825939,0.02174992 39|C,-0.7334971583,-1.2170557384,0.4558519699|C,-0.3100750558,1.647405 3155,0.3425602596|H,2.3314273193,2.2821692881,0.0319733688|H,4.2362637 72,0.7159858222,-0.257681962|S,-2.061542122,-0.2593539277,-0.386720762 7|O,-1.3351860908,1.243059266,-0.5731440543|O,-3.1110599067,-0.1735337 55,0.6317697709|H,-0.9468976137,-1.2341739411,1.5479985001|H,-0.833265 7226,-2.2700160308,0.1328409228|H,-0.7178277911,1.6762659633,1.3713436 026|H,-0.0820889956,2.6820498884,0.0156411949||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0789678|RMSD=6.716e-009|RMSF=8.766e-006|Dipole=1.540 1039,-0.4386879,-0.3392785|PG=C01 [X(C8H8O2S1)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:21:30 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0014492834,-1.0533777335,-0.1414639374 C,0,1.7101935406,-1.5551212043,0.0276605399 C,0,0.627897099,-0.6785281211,0.2157056228 C,0,0.8574208611,0.7112057476,0.2110191503 C,0,2.1560697755,1.2068946624,0.0378140878 C,0,3.2274783427,0.3276712272,-0.1301710227 H,0,3.8360249921,-1.7392411348,-0.281323175 H,0,1.5438554708,-2.6306825939,0.0217499239 C,0,-0.7334971583,-1.2170557384,0.4558519699 C,0,-0.3100750558,1.6474053155,0.3425602596 H,0,2.3314273193,2.2821692881,0.0319733688 H,0,4.236263772,0.7159858222,-0.257681962 S,0,-2.061542122,-0.2593539277,-0.3867207627 O,0,-1.3351860908,1.243059266,-0.5731440543 O,0,-3.1110599067,-0.173533755,0.6317697709 H,0,-0.9468976137,-1.2341739411,1.5479985001 H,0,-0.8332657226,-2.2700160308,0.1328409228 H,0,-0.7178277911,1.6762659633,1.3713436026 H,0,-0.0820889956,2.6820498884,0.0156411949 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(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.8414 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.1129 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4328 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.107 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0538 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 113.5125 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 109.9 calculate D2E/DX2 analytically ! ! A21 A(3,9,17) 112.4028 calculate D2E/DX2 analytically ! ! A22 A(13,9,16) 108.5863 calculate D2E/DX2 analytically ! ! A23 A(13,9,17) 107.2465 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 104.7547 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 108.917 calculate D2E/DX2 analytically ! ! A26 A(4,10,18) 112.5738 calculate D2E/DX2 analytically ! ! A27 A(4,10,19) 113.3231 calculate D2E/DX2 analytically ! ! A28 A(14,10,18) 109.7409 calculate D2E/DX2 analytically ! ! A29 A(14,10,19) 102.8278 calculate D2E/DX2 analytically ! ! A30 A(18,10,19) 108.9913 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 101.781 calculate D2E/DX2 analytically ! ! A32 A(9,13,15) 103.24 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(10,14,13) 119.409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7437 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4602 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.2531 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.533 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 177.3821 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) -141.2276 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,16) 96.9587 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,17) -19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) 40.571 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,16) -81.2427 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,17) 162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 179.848 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) 2.1186 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) -48.1349 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) 73.8131 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,19) -161.9219 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) 129.6133 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,18) -108.4387 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,19) 15.8263 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.116 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) -23.8284 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,15) -137.4236 calculate D2E/DX2 analytically ! ! D39 D(16,9,13,14) 98.7141 calculate D2E/DX2 analytically ! ! D40 D(16,9,13,15) -14.8811 calculate D2E/DX2 analytically ! ! D41 D(17,9,13,14) -148.5963 calculate D2E/DX2 analytically ! ! D42 D(17,9,13,15) 97.8084 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) 63.2522 calculate D2E/DX2 analytically ! ! D44 D(18,10,14,13) -60.3972 calculate D2E/DX2 analytically ! ! D45 D(19,10,14,13) -176.2657 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,10) -26.6905 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,10) 82.1143 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 3.001449 -1.053378 -0.141464 2 6 0 1.710194 -1.555121 0.027661 3 6 0 0.627897 -0.678528 0.215706 4 6 0 0.857421 0.711206 0.211019 5 6 0 2.156070 1.206895 0.037814 6 6 0 3.227478 0.327671 -0.130171 7 1 0 3.836025 -1.739241 -0.281323 8 1 0 1.543855 -2.630683 0.021750 9 6 0 -0.733497 -1.217056 0.455852 10 6 0 -0.310075 1.647405 0.342560 11 1 0 2.331427 2.282169 0.031973 12 1 0 4.236264 0.715986 -0.257682 13 16 0 -2.061542 -0.259354 -0.386721 14 8 0 -1.335186 1.243059 -0.573144 15 8 0 -3.111060 -0.173534 0.631770 16 1 0 -0.946898 -1.234174 1.547999 17 1 0 -0.833266 -2.270016 0.132841 18 1 0 -0.717828 1.676266 1.371344 19 1 0 -0.082089 2.682050 0.015641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 C 3.785948 2.503849 1.483603 2.511803 3.794718 10 C 4.300547 3.799582 2.511145 1.502271 2.523646 11 H 3.406594 3.887255 3.420746 2.161638 1.089495 12 H 2.160769 3.408868 3.897316 3.411200 2.157665 13 S 5.130741 4.009578 2.787778 3.133628 4.485350 14 O 4.926091 4.179129 2.858055 2.388578 3.544495 15 O 6.223728 5.051556 3.795778 4.087620 5.477319 16 H 4.298420 3.078079 2.136288 2.971125 4.227041 17 H 4.032430 2.644111 2.162105 3.428151 4.586291 18 H 4.855158 4.259417 2.948140 2.181537 3.202795 19 H 4.846268 4.600656 3.440580 2.192049 2.680658 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478016 0.000000 9 C 4.291728 4.657965 2.715349 0.000000 10 C 3.805188 5.389689 4.673544 2.897802 0.000000 11 H 2.156214 4.305080 4.975589 4.670975 2.734397 12 H 1.088437 2.487748 4.304339 5.379991 4.679426 13 S 5.327678 6.081322 4.334621 1.841419 2.689836 14 O 4.674619 5.976680 4.862988 2.733684 1.432781 15 O 6.403814 7.179636 5.298862 2.602439 3.353353 16 H 4.762460 5.145664 3.237827 1.112932 3.187809 17 H 4.827711 4.717577 2.406892 1.105900 3.957765 18 H 4.431557 5.927442 5.048408 3.034746 1.107019 19 H 4.064185 5.915033 5.555975 3.977580 1.108757 11 12 13 14 15 11 H 0.000000 12 H 2.482989 0.000000 13 S 5.092428 6.374190 0.000000 14 O 3.858752 5.605210 1.679164 0.000000 15 O 6.000908 7.454229 1.464983 2.571436 0.000000 16 H 5.040875 5.824841 2.436359 3.284311 2.578378 17 H 5.545074 5.896511 2.412751 3.618292 3.135684 18 H 3.385113 5.302724 2.939895 2.085625 3.113886 19 H 2.446473 4.752713 3.568191 1.996901 4.208163 16 17 18 19 16 H 0.000000 17 H 1.757428 0.000000 18 H 2.924780 4.137675 0.000000 19 H 4.293346 5.010086 1.803800 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 3.861564 -1.577177 -0.315303 8 1 0 1.601598 -2.569752 -0.096420 9 6 0 -0.737669 -1.266434 0.353371 10 6 0 -0.426613 1.614562 0.372511 11 1 0 2.192703 2.364849 0.141917 12 1 0 4.163277 0.888362 -0.177550 13 16 0 -2.087369 -0.325065 -0.473042 14 8 0 -1.418140 1.211264 -0.579901 15 8 0 -3.157665 -0.325124 0.527278 16 1 0 -0.969878 -1.339908 1.439326 17 1 0 -0.789611 -2.307245 -0.016804 18 1 0 -0.853677 1.582201 1.393324 19 1 0 -0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 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 341.1030210822 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo product opt.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) = -0.789677986978E-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 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.611935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849140 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779660 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.558790 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703598 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811360 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 C -0.611935 10 C -0.020730 11 H 0.148907 12 H 0.150860 13 S 1.220340 14 O -0.558790 15 O -0.703598 16 H 0.209158 17 H 0.188640 18 H 0.138400 19 H 0.154582 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 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 9 C -0.214137 10 C 0.272252 13 S 1.220340 14 O -0.558790 15 O -0.703598 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.181975 8 H 0.180918 9 C -0.820992 10 C 0.101601 11 H 0.173439 12 H 0.194149 13 S 1.587655 14 O -0.760381 15 O -0.817162 16 H 0.207808 17 H 0.214073 18 H 0.108385 19 H 0.129596 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 0.210340 4 C -0.146029 5 C 0.067778 6 C -0.069595 9 C -0.399112 10 C 0.339582 13 S 1.587655 14 O -0.760381 15 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= 3.411030210822D+02 E-N=-6.104234543612D+02 KE=-3.436857067576D+01 Exact polarizability: 142.008 3.483 102.852 -8.206 -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 --- -2.2991 -1.2610 -0.9259 0.0707 0.3030 0.7654 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8175006 35.3994584 54.1961928 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 115.6795 147.1054 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 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 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 8 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 9 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 10 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 11 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 12 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 13 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 14 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 15 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 16 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 17 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5538 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 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 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 8 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 9 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 10 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 11 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 12 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 13 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 14 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 15 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 16 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 17 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 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 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 8 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 9 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 10 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 11 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 12 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 13 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 14 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 15 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 16 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 17 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 18 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 19 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 10 11 12 A A A Frequencies -- 445.6494 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 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 8 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 9 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 10 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 11 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 12 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 13 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 14 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 15 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 16 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 17 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 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 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 8 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 9 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 10 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 11 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 12 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 13 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 14 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 15 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 16 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 17 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 18 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 19 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8813 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1640 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 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 8 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 9 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 10 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 11 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 12 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 13 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 14 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 16 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 17 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 19 20 21 A A A Frequencies -- 862.7708 881.2999 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 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 8 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 9 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 10 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 11 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 12 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 13 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 14 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 15 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 16 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 17 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 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 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 8 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 9 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 10 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 11 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 12 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 13 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 15 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 16 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 17 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 25 26 27 A A A Frequencies -- 1048.1965 1067.9888 1084.6594 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4051 150.8170 78.6161 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 -0.05 0.08 -0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 -0.04 -0.06 0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 0.06 -0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 -0.02 0.07 0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 8 1 -0.09 -0.02 -0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 9 6 -0.01 0.02 0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 10 6 0.06 0.04 0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 11 1 -0.15 0.01 -0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 12 1 0.03 -0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 13 16 0.05 0.01 -0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 14 8 -0.04 -0.03 -0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 15 8 -0.09 0.00 0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 16 1 -0.65 -0.06 -0.12 0.10 -0.11 0.03 0.59 0.06 0.11 17 1 0.60 -0.03 0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 18 1 -0.09 -0.09 -0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 0.10 0.04 0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 28 29 30 A A A Frequencies -- 1104.0495 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 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 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 -0.09 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 8 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 9 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 10 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 11 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 12 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 13 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 14 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 15 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 16 1 -0.50 0.01 -0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 17 1 0.33 0.01 -0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 18 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8606 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 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 8 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 9 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 10 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 11 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 12 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 13 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 14 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 17 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 18 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 19 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8425 18.3201 26.1506 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 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 8 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 9 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 10 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 11 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 12 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 13 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 17 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 18 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 19 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1261 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4453 39.6197 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 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 8 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 9 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 10 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 11 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 12 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 17 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 18 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 40 41 42 A A A Frequencies -- 1490.2007 1532.3527 1638.8135 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8997 4.0028 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 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 8 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 9 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 10 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 11 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 12 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 17 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 18 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 43 44 45 A A A Frequencies -- 1649.9506 2652.9850 2655.3726 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7510 87.7231 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 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 10 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 11 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 -0.07 -0.03 0.31 17 1 0.00 0.00 0.02 0.04 0.51 0.15 0.02 0.23 0.07 18 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 -0.28 0.01 0.68 19 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 -0.09 -0.52 0.10 46 47 48 A A A Frequencies -- 2720.0087 2734.2795 2747.4325 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 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 9 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 10 6 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 12 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 17 1 0.00 -0.06 -0.02 0.04 0.74 0.27 0.00 0.05 0.02 18 1 0.23 0.03 -0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 19 1 -0.15 -0.76 0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.1064 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7525 213.3221 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 8 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 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 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 12 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066512620.916343181.08855 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) 85.09782 (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 0.643981D-46 -46.191127 -106.359000 Total V=0 0.153439D+17 16.185937 37.269496 Vib (Bot) 0.843708D-60 -60.073808 -138.325055 Vib (Bot) 1 0.448362D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247561 0.570031 Vib (Bot) 3 0.137953D+01 0.139732 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 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 0.386158D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303442 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368780 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 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 0.133377 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 -0.000020792 -0.000001945 2 6 0.000023266 -0.000008548 0.000000196 3 6 -0.000016732 0.000002888 0.000000419 4 6 -0.000018496 -0.000005414 0.000004728 5 6 0.000023736 0.000006341 -0.000000414 6 6 0.000003667 0.000021233 0.000001090 7 1 0.000003490 0.000000952 0.000001837 8 1 -0.000003179 -0.000001989 -0.000003326 9 6 0.000012734 -0.000008823 0.000002849 10 6 0.000005844 0.000000881 -0.000014921 11 1 -0.000001776 0.000003236 -0.000002020 12 1 0.000002141 -0.000002472 -0.000000684 13 16 -0.000015742 0.000008252 0.000009677 14 8 -0.000008026 0.000002921 0.000004811 15 8 0.000011554 0.000000074 -0.000012543 16 1 -0.000005405 -0.000000017 -0.000000546 17 1 -0.000002816 -0.000001442 0.000002076 18 1 -0.000004742 0.000001419 0.000008704 19 1 -0.000002104 0.000001297 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023736 RMS 0.000008766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025236 RMS 0.000005058 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= 69.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010467 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 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R14 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R17 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 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 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A20 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A21 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A22 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A23 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A24 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A25 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A26 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A27 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A28 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A29 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A30 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A31 1.77641 0.00000 0.00000 0.00004 0.00004 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 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 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 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D18 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D19 -0.33659 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D20 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D21 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D22 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D28 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D29 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D30 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 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 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 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 -2.59350 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 -0.00027 -0.00027 -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 1.43317 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 0.000334 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.630785D-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(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,10) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(9,13) 1.8414 -DE/DX = 0.0 ! ! R14 R(9,16) 1.1129 -DE/DX = 0.0 ! ! R15 R(9,17) 1.1059 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4328 -DE/DX = 0.0 ! ! R17 R(10,18) 1.107 -DE/DX = 0.0 ! ! R18 R(10,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(13,14) 1.6792 -DE/DX = 0.0 ! ! R20 R(13,15) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,9,13) 113.5125 -DE/DX = 0.0 ! ! A20 A(3,9,16) 109.9 -DE/DX = 0.0 ! ! A21 A(3,9,17) 112.4028 -DE/DX = 0.0 ! ! A22 A(13,9,16) 108.5863 -DE/DX = 0.0 ! ! A23 A(13,9,17) 107.2465 -DE/DX = 0.0 ! ! A24 A(16,9,17) 104.7547 -DE/DX = 0.0 ! ! A25 A(4,10,14) 108.917 -DE/DX = 0.0 ! ! A26 A(4,10,18) 112.5738 -DE/DX = 0.0 ! ! A27 A(4,10,19) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,10,18) 109.7409 -DE/DX = 0.0 ! ! A29 A(14,10,19) 102.8278 -DE/DX = 0.0 ! ! A30 A(18,10,19) 108.9913 -DE/DX = 0.0 ! ! A31 A(9,13,14) 101.781 -DE/DX = 0.0 ! ! A32 A(9,13,15) 103.24 -DE/DX = 0.0 ! ! A33 A(14,13,15) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,14,13) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7437 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.2531 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 176.9297 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) -141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) 96.9587 -DE/DX = 0.0 ! ! D19 D(2,3,9,17) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) 40.571 -DE/DX = 0.0 ! ! D21 D(4,3,9,16) -81.2427 -DE/DX = 0.0 ! ! D22 D(4,3,9,17) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 179.848 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) -48.1349 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) 73.8131 -DE/DX = 0.0 ! ! D29 D(3,4,10,19) -161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) 129.6133 -DE/DX = 0.0 ! ! D31 D(5,4,10,18) -108.4387 -DE/DX = 0.0 ! ! D32 D(5,4,10,19) 15.8263 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5803 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) -23.8284 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -137.4236 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) 98.7141 -DE/DX = 0.0 ! ! D40 D(16,9,13,15) -14.8811 -DE/DX = 0.0 ! ! D41 D(17,9,13,14) -148.5963 -DE/DX = 0.0 ! ! D42 D(17,9,13,15) 97.8084 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) 63.2522 -DE/DX = 0.0 ! ! D44 D(18,10,14,13) -60.3972 -DE/DX = 0.0 ! ! D45 D(19,10,14,13) -176.2657 -DE/DX = 0.0 ! ! D46 D(9,13,14,10) -26.6905 -DE/DX = 0.0 ! ! 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:22:11 2017.