Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7840. 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=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3 _endo_opt1.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 O -2.31834 2.15616 -0.00088 S -1.60233 0.93426 -0.00134 O -2.70897 0.69157 0.87373 C -4.41395 0.93136 -0.00072 C -3.69608 -0.2925 -0.00109 C -5.83537 0.90199 -0.00057 H -6.35936 1.83491 -0.00022 C -6.50687 -0.29599 -0.00086 H -7.57541 -0.30966 -0.05506 C -5.79082 -1.51763 -0.00109 H -6.32276 -2.44439 0.05412 C -4.41802 -1.51763 -0.00109 H -3.8614 -2.43145 -0.00273 C -3.6912 2.15609 -0.00061 C -2.27436 -0.26296 -0.00135 H -4.00495 2.70563 0.86221 H -4.0053 2.706 -0.86307 H -1.94906 -0.80576 -0.86417 H -1.94873 -0.80597 0.86121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4162 estimate D2E/DX2 ! ! R2 R(1,14) 1.3729 estimate D2E/DX2 ! ! R3 R(2,3) 1.4315 estimate D2E/DX2 ! ! R4 R(2,15) 1.3729 estimate D2E/DX2 ! ! R5 R(4,5) 1.4189 estimate D2E/DX2 ! ! R6 R(4,6) 1.4217 estimate D2E/DX2 ! ! R7 R(4,14) 1.4221 estimate D2E/DX2 ! ! R8 R(5,12) 1.422 estimate D2E/DX2 ! ! R9 R(5,15) 1.422 estimate D2E/DX2 ! ! R10 R(6,7) 1.07 estimate D2E/DX2 ! ! R11 R(6,8) 1.3733 estimate D2E/DX2 ! ! R12 R(8,9) 1.07 estimate D2E/DX2 ! ! R13 R(8,10) 1.416 estimate D2E/DX2 ! ! R14 R(10,11) 1.07 estimate D2E/DX2 ! ! R15 R(10,12) 1.3728 estimate D2E/DX2 ! ! R16 R(12,13) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(15,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,14) 120.3669 estimate D2E/DX2 ! ! A2 A(1,2,3) 75.8322 estimate D2E/DX2 ! ! A3 A(1,2,15) 120.3239 estimate D2E/DX2 ! ! A4 A(3,2,15) 58.25 estimate D2E/DX2 ! ! A5 A(5,4,6) 119.2103 estimate D2E/DX2 ! ! A6 A(5,4,14) 119.0596 estimate D2E/DX2 ! ! A7 A(6,4,14) 121.73 estimate D2E/DX2 ! ! A8 A(4,5,12) 119.0959 estimate D2E/DX2 ! ! A9 A(4,5,15) 119.2037 estimate D2E/DX2 ! ! A10 A(12,5,15) 121.7004 estimate D2E/DX2 ! ! A11 A(4,6,7) 118.1377 estimate D2E/DX2 ! ! A12 A(4,6,8) 120.4559 estimate D2E/DX2 ! ! A13 A(7,6,8) 121.4064 estimate D2E/DX2 ! ! A14 A(6,8,9) 119.9632 estimate D2E/DX2 ! ! A15 A(6,8,10) 120.3516 estimate D2E/DX2 ! ! A16 A(9,8,10) 119.601 estimate D2E/DX2 ! ! A17 A(8,10,11) 119.7245 estimate D2E/DX2 ! ! A18 A(8,10,12) 120.3763 estimate D2E/DX2 ! ! A19 A(11,10,12) 119.8112 estimate D2E/DX2 ! ! A20 A(5,12,10) 120.5099 estimate D2E/DX2 ! ! A21 A(5,12,13) 118.1436 estimate D2E/DX2 ! ! A22 A(10,12,13) 121.3464 estimate D2E/DX2 ! ! A23 A(1,14,4) 120.5491 estimate D2E/DX2 ! ! A24 A(1,14,16) 107.0591 estimate D2E/DX2 ! ! A25 A(1,14,17) 107.0591 estimate D2E/DX2 ! ! A26 A(4,14,16) 107.0591 estimate D2E/DX2 ! ! A27 A(4,14,17) 107.0591 estimate D2E/DX2 ! ! A28 A(16,14,17) 107.454 estimate D2E/DX2 ! ! A29 A(2,15,5) 120.4968 estimate D2E/DX2 ! ! A30 A(2,15,18) 107.0714 estimate D2E/DX2 ! ! A31 A(2,15,19) 107.0714 estimate D2E/DX2 ! ! A32 A(5,15,18) 107.0714 estimate D2E/DX2 ! ! A33 A(5,15,19) 107.0714 estimate D2E/DX2 ! ! A34 A(18,15,19) 107.4624 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -39.0756 estimate D2E/DX2 ! ! D2 D(14,1,2,15) -0.0078 estimate D2E/DX2 ! ! D3 D(2,1,14,4) 0.0027 estimate D2E/DX2 ! ! D4 D(2,1,14,16) 122.5114 estimate D2E/DX2 ! ! D5 D(2,1,14,17) -122.5059 estimate D2E/DX2 ! ! D6 D(1,2,15,5) 0.0084 estimate D2E/DX2 ! ! D7 D(1,2,15,18) 122.5063 estimate D2E/DX2 ! ! D8 D(1,2,15,19) -122.4894 estimate D2E/DX2 ! ! D9 D(3,2,15,5) 45.9482 estimate D2E/DX2 ! ! D10 D(3,2,15,18) 168.446 estimate D2E/DX2 ! ! D11 D(3,2,15,19) -76.5497 estimate D2E/DX2 ! ! D12 D(6,4,5,12) -0.0096 estimate D2E/DX2 ! ! D13 D(6,4,5,15) 179.995 estimate D2E/DX2 ! ! D14 D(14,4,5,12) 179.9947 estimate D2E/DX2 ! ! D15 D(14,4,5,15) -0.0008 estimate D2E/DX2 ! ! D16 D(5,4,6,7) 179.9959 estimate D2E/DX2 ! ! D17 D(5,4,6,8) -0.004 estimate D2E/DX2 ! ! D18 D(14,4,6,7) -0.0084 estimate D2E/DX2 ! ! D19 D(14,4,6,8) 179.9916 estimate D2E/DX2 ! ! D20 D(5,4,14,1) 0.0014 estimate D2E/DX2 ! ! D21 D(5,4,14,16) -122.5072 estimate D2E/DX2 ! ! D22 D(5,4,14,17) 122.5101 estimate D2E/DX2 ! ! D23 D(6,4,14,1) -179.9942 estimate D2E/DX2 ! ! D24 D(6,4,14,16) 57.4972 estimate D2E/DX2 ! ! D25 D(6,4,14,17) -57.4856 estimate D2E/DX2 ! ! D26 D(4,5,12,10) 0.0171 estimate D2E/DX2 ! ! D27 D(4,5,12,13) 179.9176 estimate D2E/DX2 ! ! D28 D(15,5,12,10) -179.9875 estimate D2E/DX2 ! ! D29 D(15,5,12,13) -0.0871 estimate D2E/DX2 ! ! D30 D(4,5,15,2) -0.0042 estimate D2E/DX2 ! ! D31 D(4,5,15,18) -122.502 estimate D2E/DX2 ! ! D32 D(4,5,15,19) 122.4937 estimate D2E/DX2 ! ! D33 D(12,5,15,2) -179.9995 estimate D2E/DX2 ! ! D34 D(12,5,15,18) 57.5026 estimate D2E/DX2 ! ! D35 D(12,5,15,19) -57.5017 estimate D2E/DX2 ! ! D36 D(4,6,8,9) -176.6405 estimate D2E/DX2 ! ! D37 D(4,6,8,10) 0.0104 estimate D2E/DX2 ! ! D38 D(7,6,8,9) 3.3595 estimate D2E/DX2 ! ! D39 D(7,6,8,10) -179.9895 estimate D2E/DX2 ! ! D40 D(6,8,10,11) 176.5798 estimate D2E/DX2 ! ! D41 D(6,8,10,12) -0.0029 estimate D2E/DX2 ! ! D42 D(9,8,10,11) -6.7572 estimate D2E/DX2 ! ! D43 D(9,8,10,12) 176.6601 estimate D2E/DX2 ! ! D44 D(8,10,12,5) -0.011 estimate D2E/DX2 ! ! D45 D(8,10,12,13) -179.9082 estimate D2E/DX2 ! ! D46 D(11,10,12,5) -176.5907 estimate D2E/DX2 ! ! D47 D(11,10,12,13) 3.5121 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 8 0 -2.318342 2.156155 -0.000878 2 16 0 -1.602330 0.934263 -0.001337 3 8 0 -2.708965 0.691574 0.873735 4 6 0 -4.413953 0.931361 -0.000720 5 6 0 -3.696083 -0.292505 -0.001090 6 6 0 -5.835369 0.901988 -0.000566 7 1 0 -6.359358 1.834905 -0.000220 8 6 0 -6.506874 -0.295987 -0.000856 9 1 0 -7.575413 -0.309656 -0.055060 10 6 0 -5.790822 -1.517626 -0.001090 11 1 0 -6.322765 -2.444388 0.054121 12 6 0 -4.418021 -1.517626 -0.001090 13 1 0 -3.861396 -2.431445 -0.002729 14 6 0 -3.691203 2.156087 -0.000605 15 6 0 -2.274356 -0.262962 -0.001353 16 1 0 -4.004952 2.705635 0.862215 17 1 0 -4.005295 2.705999 -0.863068 18 1 0 -1.949056 -0.805763 -0.864167 19 1 0 -1.948732 -0.805967 0.861209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.416225 0.000000 3 O 1.750009 1.431534 0.000000 4 C 2.427284 2.811625 1.931101 0.000000 5 C 2.809645 2.426677 1.645640 1.418868 0.000000 6 C 3.733954 4.233162 3.253164 1.421719 2.450175 7 H 4.053766 4.841537 3.923822 2.144993 3.408653 8 C 4.853535 5.056488 4.020485 2.426253 2.810793 9 H 5.806888 6.101470 5.054447 3.396749 3.879743 10 C 5.055174 4.853373 3.891494 2.809503 2.426696 11 H 6.099461 5.805245 4.854439 3.878435 3.396043 12 C 4.231468 3.733614 2.926902 2.448990 1.422011 13 H 4.840155 4.053563 3.442315 3.407901 2.145320 14 C 1.372861 2.419968 1.968263 1.422083 2.448597 15 C 2.419517 1.372941 1.365944 2.450364 1.422034 16 H 1.972691 3.107422 2.395028 2.014941 3.135210 17 H 1.972691 3.107390 2.958862 2.014941 3.135227 18 H 3.107185 1.972912 2.416564 3.136695 2.015053 19 H 3.107085 1.972912 1.679506 3.136646 2.015053 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.373340 2.135992 0.000000 9 H 2.121038 2.465956 1.070000 0.000000 10 C 2.420024 3.400397 1.416027 2.155660 0.000000 11 H 3.382126 4.279795 2.156976 2.477525 1.070000 12 C 2.804177 3.874049 2.419857 3.381010 1.372801 13 H 3.874061 4.943842 3.399815 4.277692 2.134890 14 C 2.483991 2.687417 3.733721 4.601080 4.231379 15 C 3.746722 4.592199 4.232647 5.301534 3.733593 16 H 2.710712 2.654278 4.001780 4.762516 4.665893 17 H 2.710634 2.654228 4.001653 4.742657 4.665847 18 H 4.331934 5.212514 4.666785 5.705845 4.001352 19 H 4.331941 5.212475 4.666893 5.722360 4.001459 11 12 13 14 15 11 H 0.000000 12 C 2.118959 0.000000 13 H 2.462060 1.070000 0.000000 14 C 5.300235 3.744921 4.590689 0.000000 15 C 4.599056 2.483844 2.687195 2.803436 0.000000 16 H 5.705087 4.330341 5.211366 1.070000 3.543061 17 H 5.721748 4.330400 5.210972 1.070000 3.543083 18 H 4.760008 2.710616 2.653670 3.543073 1.070000 19 H 4.740040 2.710610 2.654590 3.542978 1.070000 16 17 18 19 16 H 0.000000 17 H 1.725283 0.000000 18 H 4.420070 4.069471 0.000000 19 H 4.069323 4.420011 1.725376 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 8 0 1.947365 0.964538 -0.112755 2 16 0 2.060292 -0.446966 -0.137204 3 8 0 0.980130 -0.197514 0.768508 4 6 0 -0.471669 0.772797 -0.056071 5 6 0 -0.357927 -0.641294 -0.080489 6 6 0 -1.763846 1.364323 -0.015292 7 1 0 -1.829645 2.432146 0.002720 8 6 0 -2.889401 0.577591 0.000235 9 1 0 -3.858459 1.030657 -0.023383 10 6 0 -2.776322 -0.833706 -0.023989 11 1 0 -3.656916 -1.437743 0.043791 12 6 0 -1.540678 -1.430547 -0.063306 13 1 0 -1.437227 -2.495343 -0.083490 14 6 0 0.711644 1.561339 -0.073164 15 6 0 0.934601 -1.232801 -0.121386 16 1 0 0.689482 2.179606 0.799851 17 1 0 0.646979 2.206005 -0.924707 18 1 0 0.970095 -1.850014 -0.994706 19 1 0 1.012652 -1.876262 0.729946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7095468 0.9337844 0.7216559 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 368.7498182560 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) = 0.662296516113 A.U. after 31 cycles NFock= 30 Conv=0.66D-08 -V/T= 1.0186 ********************************************************************** 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 -- -1.48450 -1.19034 -1.10441 -1.03114 -0.97794 Alpha occ. eigenvalues -- -0.94010 -0.89549 -0.85346 -0.79875 -0.70700 Alpha occ. eigenvalues -- -0.67807 -0.66225 -0.64992 -0.58293 -0.57426 Alpha occ. eigenvalues -- -0.57137 -0.54935 -0.52385 -0.51032 -0.48851 Alpha occ. eigenvalues -- -0.44552 -0.43721 -0.42021 -0.39613 -0.38892 Alpha occ. eigenvalues -- -0.35906 -0.33864 -0.29579 -0.26190 Alpha virt. eigenvalues -- -0.01461 0.02715 0.02921 0.05752 0.07575 Alpha virt. eigenvalues -- 0.11463 0.12684 0.14190 0.16238 0.17952 Alpha virt. eigenvalues -- 0.18485 0.19261 0.19646 0.19815 0.20809 Alpha virt. eigenvalues -- 0.21148 0.21337 0.22637 0.23119 0.23603 Alpha virt. eigenvalues -- 0.24508 0.25006 0.25035 0.29712 0.30728 Alpha virt. eigenvalues -- 0.31347 0.32085 0.35481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.510589 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.823458 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.848548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111708 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.752478 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122612 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.866064 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.215294 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857385 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.069255 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869438 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.299826 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851173 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.962314 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.375286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845289 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.886680 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.962525 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.770079 Mulliken charges: 1 1 O -0.510589 2 S 1.176542 3 O -0.848548 4 C -0.111708 5 C 0.247522 6 C -0.122612 7 H 0.133936 8 C -0.215294 9 H 0.142615 10 C -0.069255 11 H 0.130562 12 C -0.299826 13 H 0.148827 14 C 0.037686 15 C -0.375286 16 H 0.154711 17 H 0.113320 18 H 0.037475 19 H 0.229921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.510589 2 S 1.176542 3 O -0.848548 4 C -0.111708 5 C 0.247522 6 C 0.011325 8 C -0.072679 10 C 0.061306 12 C -0.150999 14 C 0.305717 15 C -0.107889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2945 Y= -0.8894 Z= -1.8440 Tot= 3.0751 N-N= 3.687498182560D+02 E-N=-6.624122840529D+02 KE=-3.552805165906D+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 8 0.014043516 0.304105107 -0.125477257 2 16 0.447948594 0.310796966 -0.058884738 3 8 -0.137102536 0.076869936 0.496191033 4 6 -0.090745663 -0.065457942 -0.027507366 5 6 -0.183019578 -0.072662227 -0.052144338 6 6 0.024329080 0.008353035 -0.001664721 7 1 -0.006573952 0.007680301 0.000573136 8 6 0.000955294 -0.018428244 -0.004571828 9 1 -0.009411144 -0.001382151 0.002410967 10 6 -0.012214341 0.011895042 0.005495804 11 1 -0.006543936 -0.008005697 -0.002285455 12 6 0.010204649 0.006328365 0.002066160 13 1 0.003110781 -0.008592391 0.000538403 14 6 -0.068036950 0.095243772 -0.014730184 15 6 -0.039016426 -0.539058455 -0.207858620 16 1 -0.002788928 0.021176002 0.025354807 17 1 0.000336505 0.022753632 -0.024965638 18 1 0.017467140 -0.057516807 -0.051215535 19 1 0.037057895 -0.094098245 0.038675370 ------------------------------------------------------------------- Cartesian Forces: Max 0.539058455 RMS 0.139305514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.635887082 RMS 0.108608916 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02016 0.02021 Eigenvalues --- 0.02133 0.02163 0.02197 0.02287 0.02375 Eigenvalues --- 0.04716 0.05360 0.06319 0.06911 0.08098 Eigenvalues --- 0.08330 0.12391 0.12799 0.12972 0.13327 Eigenvalues --- 0.15966 0.15981 0.16000 0.16000 0.21881 Eigenvalues --- 0.22003 0.22500 0.23255 0.23966 0.24554 Eigenvalues --- 0.25000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38162 Eigenvalues --- 0.39825 0.40369 0.41533 0.42256 0.42749 Eigenvalues --- 0.48484 0.49241 0.49801 1.04681 1.07599 Eigenvalues --- 1.34441 RFO step: Lambda=-8.30349845D-01 EMin= 1.80443370D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.06287990 RMS(Int)= 0.00393512 Iteration 2 RMS(Cart)= 0.00416295 RMS(Int)= 0.00080518 Iteration 3 RMS(Cart)= 0.00003943 RMS(Int)= 0.00080477 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00080477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67628 0.26734 0.00000 0.06591 0.06607 2.74235 R2 2.59433 0.13856 0.00000 0.04520 0.04500 2.63933 R3 2.70521 0.39627 0.00000 0.09593 0.09593 2.80114 R4 2.59448 0.63589 0.00000 0.13383 0.13415 2.72863 R5 2.68127 0.13258 0.00000 0.04129 0.04114 2.72241 R6 2.68666 -0.00231 0.00000 -0.00153 -0.00154 2.68512 R7 2.68735 0.21229 0.00000 0.06891 0.06857 2.75592 R8 2.68721 0.00182 0.00000 0.00072 0.00072 2.68794 R9 2.68725 0.20041 0.00000 0.07503 0.07521 2.76247 R10 2.02201 0.00992 0.00000 0.00375 0.00375 2.02575 R11 2.59524 0.02078 0.00000 0.00704 0.00704 2.60227 R12 2.02201 0.00929 0.00000 0.00351 0.00351 2.02552 R13 2.67590 -0.00756 0.00000 -0.00208 -0.00208 2.67383 R14 2.02201 0.01007 0.00000 0.00380 0.00380 2.02581 R15 2.59422 0.01175 0.00000 0.00466 0.00466 2.59888 R16 2.02201 0.00896 0.00000 0.00338 0.00338 2.02539 R17 2.02201 0.03214 0.00000 0.01214 0.01214 2.03415 R18 2.02201 0.03172 0.00000 0.01199 0.01199 2.03399 R19 2.02201 0.07579 0.00000 0.02864 0.02864 2.05064 R20 2.02201 0.09021 0.00000 0.03409 0.03409 2.05609 A1 2.10080 -0.09574 0.00000 -0.03423 -0.03401 2.06679 A2 1.32352 -0.11415 0.00000 -0.03751 -0.03270 1.29082 A3 2.10005 0.07256 0.00000 0.04525 0.04396 2.14401 A4 1.01665 0.38257 0.00000 0.17598 0.17642 1.19308 A5 2.08061 -0.04009 0.00000 -0.01171 -0.01155 2.06906 A6 2.07798 0.10967 0.00000 0.03053 0.03017 2.10815 A7 2.12459 -0.06958 0.00000 -0.01882 -0.01864 2.10595 A8 2.07862 0.00206 0.00000 0.00072 0.00063 2.07925 A9 2.08050 0.00667 0.00000 -0.00086 -0.00069 2.07981 A10 2.12407 -0.00873 0.00000 0.00013 0.00005 2.12413 A11 2.06189 -0.00776 0.00000 -0.00187 -0.00186 2.06003 A12 2.10235 0.01950 0.00000 0.00558 0.00555 2.10790 A13 2.11894 -0.01174 0.00000 -0.00370 -0.00369 2.11525 A14 2.09375 -0.00426 0.00000 -0.00119 -0.00118 2.09257 A15 2.10053 0.01106 0.00000 0.00354 0.00352 2.10405 A16 2.08743 -0.00691 0.00000 -0.00240 -0.00239 2.08504 A17 2.08959 -0.00373 0.00000 -0.00149 -0.00149 2.08810 A18 2.10096 0.00423 0.00000 0.00151 0.00149 2.10246 A19 2.09110 -0.00045 0.00000 0.00002 0.00002 2.09112 A20 2.10330 0.00324 0.00000 0.00036 0.00036 2.10365 A21 2.06200 0.00021 0.00000 0.00066 0.00066 2.06266 A22 2.11789 -0.00345 0.00000 -0.00102 -0.00102 2.11688 A23 2.10398 0.04889 0.00000 0.00723 0.00674 2.11072 A24 1.86853 -0.01972 0.00000 -0.00413 -0.00387 1.86466 A25 1.86853 -0.02512 0.00000 -0.00757 -0.00766 1.86088 A26 1.86853 0.02001 0.00000 0.01279 0.01293 1.88146 A27 1.86853 -0.02798 0.00000 -0.00820 -0.00811 1.86042 A28 1.87543 0.00033 0.00000 -0.00079 -0.00080 1.87462 A29 2.10307 -0.14204 0.00000 -0.04791 -0.04706 2.05601 A30 1.86875 0.06509 0.00000 0.02467 0.02355 1.89230 A31 1.86875 0.05080 0.00000 0.01919 0.01979 1.88854 A32 1.86875 0.00828 0.00000 -0.00269 -0.00196 1.86679 A33 1.86875 0.06021 0.00000 0.02384 0.02307 1.89182 A34 1.87557 -0.03793 0.00000 -0.01616 -0.01630 1.85927 D1 -0.68200 -0.29225 0.00000 -0.13780 -0.14199 -0.82399 D2 -0.00014 0.10171 0.00000 0.04869 0.04938 0.04924 D3 0.00005 -0.06752 0.00000 -0.03191 -0.03206 -0.03201 D4 2.13823 -0.02146 0.00000 -0.01265 -0.01261 2.12562 D5 -2.13813 -0.04267 0.00000 -0.01919 -0.01900 -2.15713 D6 0.00015 -0.07466 0.00000 -0.03617 -0.03643 -0.03629 D7 2.13814 -0.11009 0.00000 -0.05324 -0.05307 2.08506 D8 -2.13784 -0.09791 0.00000 -0.05071 -0.05031 -2.18815 D9 0.80195 0.15244 0.00000 0.07891 0.07654 0.87849 D10 2.93994 0.11701 0.00000 0.06185 0.05990 2.99984 D11 -1.33604 0.12919 0.00000 0.06438 0.06267 -1.27338 D12 -0.00017 0.00768 0.00000 0.00404 0.00384 0.00368 D13 3.14150 0.00491 0.00000 0.00209 0.00234 -3.13934 D14 3.14150 0.02133 0.00000 0.01082 0.01041 -3.13127 D15 -0.00001 0.01857 0.00000 0.00888 0.00891 0.00890 D16 3.14152 0.00117 0.00000 0.00050 0.00044 -3.14122 D17 -0.00007 -0.00242 0.00000 -0.00127 -0.00127 -0.00134 D18 -0.00015 -0.01286 0.00000 -0.00647 -0.00612 -0.00626 D19 3.14145 -0.01645 0.00000 -0.00824 -0.00783 3.13362 D20 0.00003 0.00807 0.00000 0.00345 0.00409 0.00412 D21 -2.13815 -0.01886 0.00000 -0.00766 -0.00742 -2.14557 D22 2.13820 -0.01540 0.00000 -0.00896 -0.00874 2.12946 D23 -3.14149 0.02208 0.00000 0.01042 0.01080 -3.13069 D24 1.00352 -0.00485 0.00000 -0.00069 -0.00071 1.00281 D25 -1.00331 -0.00139 0.00000 -0.00200 -0.00204 -1.00535 D26 0.00030 -0.00804 0.00000 -0.00426 -0.00400 -0.00370 D27 3.14015 -0.00330 0.00000 -0.00187 -0.00168 3.13847 D28 -3.14138 -0.00521 0.00000 -0.00226 -0.00246 3.13935 D29 -0.00152 -0.00047 0.00000 0.00013 -0.00014 -0.00166 D30 -0.00007 0.01516 0.00000 0.00769 0.00684 0.00677 D31 -2.13806 0.02320 0.00000 0.01156 0.01042 -2.12765 D32 2.13792 0.03387 0.00000 0.01998 0.01906 2.15698 D33 -3.14158 0.01232 0.00000 0.00569 0.00530 -3.13628 D34 1.00361 0.02036 0.00000 0.00956 0.00888 1.01249 D35 -1.00359 0.03103 0.00000 0.01798 0.01752 -0.98607 D36 -3.08296 -0.00025 0.00000 -0.00016 -0.00015 -3.08310 D37 0.00018 -0.00267 0.00000 -0.00138 -0.00125 -0.00107 D38 0.05863 -0.00396 0.00000 -0.00199 -0.00191 0.05672 D39 -3.14141 -0.00637 0.00000 -0.00322 -0.00301 3.13876 D40 3.08190 0.00339 0.00000 0.00181 0.00170 3.08360 D41 -0.00005 0.00240 0.00000 0.00122 0.00116 0.00111 D42 -0.11794 0.00106 0.00000 0.00062 0.00064 -0.11730 D43 3.08330 0.00007 0.00000 0.00003 0.00010 3.08340 D44 -0.00019 0.00303 0.00000 0.00164 0.00151 0.00132 D45 -3.13999 -0.00186 0.00000 -0.00082 -0.00089 -3.14088 D46 -3.08209 0.00215 0.00000 0.00111 0.00103 -3.08106 D47 0.06130 -0.00274 0.00000 -0.00136 -0.00137 0.05993 Item Value Threshold Converged? Maximum Force 0.635887 0.000450 NO RMS Force 0.108609 0.000300 NO Maximum Displacement 0.356533 0.001800 NO RMS Displacement 0.064557 0.001200 NO Predicted change in Energy=-3.473806D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.305442 2.223142 -0.027873 2 16 0 -1.583126 0.964828 0.001432 3 8 0 -2.613947 0.870201 1.062404 4 6 0 -4.420166 0.919650 -0.003860 5 6 0 -3.706635 -0.331858 -0.010188 6 6 0 -5.840783 0.891351 0.000610 7 1 0 -6.363296 1.827357 0.004955 8 6 0 -6.521667 -0.305599 -0.002647 9 1 0 -7.592303 -0.311057 -0.053525 10 6 0 -5.818206 -1.533230 -0.011829 11 1 0 -6.361470 -2.455953 0.039745 12 6 0 -4.443032 -1.548775 -0.016316 13 1 0 -3.896817 -2.470907 -0.023925 14 6 0 -3.701580 2.188680 -0.010398 15 6 0 -2.244862 -0.318471 -0.011958 16 1 0 -4.016537 2.749623 0.852643 17 1 0 -4.033727 2.725524 -0.882172 18 1 0 -1.924432 -0.860296 -0.895875 19 1 0 -1.895254 -0.890168 0.845225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.451190 0.000000 3 O 1.764746 1.482298 0.000000 4 C 2.484296 2.837405 2.098044 0.000000 5 C 2.914049 2.488136 1.946629 1.440639 0.000000 6 C 3.777978 4.258291 3.397105 1.420906 2.459867 7 H 4.077242 4.857365 4.011479 2.144706 3.423491 8 C 4.916475 5.099332 4.217477 2.432600 2.815165 9 H 5.862911 6.143380 5.236860 3.402876 3.885966 10 C 5.142966 4.916947 4.147015 2.823332 2.429409 11 H 6.192727 5.876715 5.114006 3.894260 3.400356 12 C 4.335526 3.807568 3.218794 2.468563 1.422395 13 H 4.956469 4.142232 3.740170 3.430769 2.147531 14 C 1.396673 2.446590 2.017978 1.458371 2.520543 15 C 2.542385 1.443929 1.644208 2.502990 1.461835 16 H 1.995078 3.135529 2.354461 2.060416 3.214972 17 H 1.992281 3.144241 3.039633 2.044981 3.196080 18 H 3.225862 2.062214 2.702760 3.192583 2.059110 19 H 3.259333 2.061655 1.913789 3.220492 2.079553 6 7 8 9 10 6 C 0.000000 7 H 1.071983 0.000000 8 C 1.377063 2.138841 0.000000 9 H 2.125215 2.467123 1.071858 0.000000 10 C 2.424718 3.404549 1.414928 2.154732 0.000000 11 H 3.387785 4.283452 2.156729 2.474718 1.072013 12 C 2.812154 3.884088 2.422065 3.383968 1.375269 13 H 3.883862 4.955747 3.402771 4.280473 2.138017 14 C 2.501874 2.686173 3.764888 4.624746 4.281673 15 C 3.794005 4.643960 4.276834 5.347608 3.774178 16 H 2.739892 2.660155 4.042472 4.793225 4.726114 17 H 2.721938 2.649640 4.018845 4.750889 4.698813 18 H 4.382893 5.266734 4.715942 5.756386 4.049179 19 H 4.410712 5.296640 4.739653 5.796507 4.066647 11 12 13 14 15 11 H 0.000000 12 C 2.122856 0.000000 13 H 2.465520 1.071791 0.000000 14 C 5.352583 3.810297 4.663695 0.000000 15 C 4.638745 2.519051 2.713315 2.899627 0.000000 16 H 5.766935 4.406044 5.294964 1.076426 3.646858 17 H 5.754652 4.380282 5.268608 1.076342 3.636374 18 H 4.807162 2.755171 2.691592 3.638486 1.085154 19 H 4.800788 2.768969 2.694515 3.670723 1.088037 16 17 18 19 16 H 0.000000 17 H 1.735067 0.000000 18 H 4.523907 4.160218 0.000000 19 H 4.212835 4.542047 1.741600 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 8 0 1.987414 0.975069 -0.174171 2 16 0 2.067546 -0.473846 -0.160764 3 8 0 1.140407 -0.104728 0.935309 4 6 0 -0.485415 0.761011 -0.069176 5 6 0 -0.411260 -0.677550 -0.091127 6 6 0 -1.766095 1.374216 -0.016159 7 1 0 -1.811626 2.445117 -0.000508 8 6 0 -2.912033 0.611108 0.012041 9 1 0 -3.871892 1.087915 -0.002327 10 6 0 -2.836229 -0.801574 -0.012584 11 1 0 -3.734216 -1.382085 0.063832 12 6 0 -1.615823 -1.433517 -0.063769 13 1 0 -1.543007 -2.502648 -0.083584 14 6 0 0.726250 1.571648 -0.108948 15 6 0 0.899546 -1.322599 -0.142743 16 1 0 0.726176 2.206399 0.760411 17 1 0 0.641860 2.208427 -0.972605 18 1 0 0.912398 -1.942542 -1.033285 19 1 0 0.983367 -1.998226 0.705978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5615282 0.8946128 0.6978866 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 362.3042493312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.007045 -0.004025 0.005366 Ang= 1.11 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) = 0.366445879105 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 1.0104 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 8 -0.000625774 0.239169057 -0.146725089 2 16 0.245772464 0.179317629 0.012823416 3 8 -0.036340200 0.004379077 0.332349834 4 6 -0.037703628 -0.064304395 -0.014702897 5 6 -0.099354401 -0.015620368 -0.017031983 6 6 0.028539571 0.008084940 -0.001496954 7 1 -0.006111295 0.006870161 0.000701681 8 6 0.003068186 -0.020000084 -0.004967224 9 1 -0.008622753 -0.000995996 0.002538381 10 6 -0.015031255 0.014440848 0.005034796 11 1 -0.005741894 -0.007107537 -0.002011393 12 6 0.021495423 0.016724635 -0.001022786 13 1 0.002610051 -0.007800150 0.000931896 14 6 -0.059538984 0.053949128 -0.008174853 15 6 -0.051683231 -0.350018149 -0.149257280 16 1 -0.002603092 0.015645392 0.020649976 17 1 0.002494065 0.017542554 -0.020998750 18 1 0.007211328 -0.044340463 -0.031496968 19 1 0.012165419 -0.045936278 0.022856198 ------------------------------------------------------------------- Cartesian Forces: Max 0.350018149 RMS 0.090173063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.401340057 RMS 0.068440310 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.96D-01 DEPred=-3.47D-01 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1017D+00 Trust test= 8.52D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10183478 RMS(Int)= 0.02172146 Iteration 2 RMS(Cart)= 0.04216534 RMS(Int)= 0.00401593 Iteration 3 RMS(Cart)= 0.00252033 RMS(Int)= 0.00312179 Iteration 4 RMS(Cart)= 0.00002113 RMS(Int)= 0.00312177 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00312177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74235 0.21868 0.13215 0.00000 0.13218 2.87454 R2 2.63933 0.08330 0.08999 0.00000 0.08889 2.72822 R3 2.80114 0.26288 0.19186 0.00000 0.19186 2.99300 R4 2.72863 0.40134 0.26830 0.00000 0.26889 2.99753 R5 2.72241 0.06112 0.08228 0.00000 0.08246 2.80487 R6 2.68512 -0.00851 -0.00308 0.00000 -0.00308 2.68205 R7 2.75592 0.12047 0.13715 0.00000 0.13637 2.89229 R8 2.68794 -0.01012 0.00145 0.00000 0.00143 2.68937 R9 2.76247 0.09343 0.15043 0.00000 0.15139 2.91385 R10 2.02575 0.00898 0.00749 0.00000 0.00749 2.03325 R11 2.60227 0.01511 0.01407 0.00000 0.01409 2.61636 R12 2.02552 0.00850 0.00702 0.00000 0.00702 2.03254 R13 2.67383 -0.01428 -0.00415 0.00000 -0.00413 2.66969 R14 2.02581 0.00893 0.00761 0.00000 0.00761 2.03342 R15 2.59888 0.01225 0.00933 0.00000 0.00933 2.60821 R16 2.02539 0.00803 0.00677 0.00000 0.00677 2.03216 R17 2.03415 0.02547 0.02429 0.00000 0.02429 2.05844 R18 2.03399 0.02499 0.02397 0.00000 0.02397 2.05796 R19 2.05064 0.04992 0.05727 0.00000 0.05727 2.10792 R20 2.05609 0.04605 0.06817 0.00000 0.06817 2.12426 A1 2.06679 -0.05950 -0.06802 0.00000 -0.06976 1.99703 A2 1.29082 0.02639 -0.06540 0.00000 -0.04661 1.24421 A3 2.14401 0.02905 0.08792 0.00000 0.08569 2.22970 A4 1.19308 0.16084 0.35284 0.00000 0.35387 1.54695 A5 2.06906 -0.02153 -0.02311 0.00000 -0.02265 2.04640 A6 2.10815 0.07604 0.06034 0.00000 0.05923 2.16738 A7 2.10595 -0.05456 -0.03727 0.00000 -0.03670 2.06925 A8 2.07925 0.00102 0.00126 0.00000 0.00089 2.08014 A9 2.07981 0.02430 -0.00137 0.00000 -0.00078 2.07903 A10 2.12413 -0.02532 0.00011 0.00000 -0.00012 2.12401 A11 2.06003 -0.00481 -0.00372 0.00000 -0.00371 2.05632 A12 2.10790 0.01366 0.01110 0.00000 0.01107 2.11897 A13 2.11525 -0.00885 -0.00738 0.00000 -0.00736 2.10789 A14 2.09257 -0.00028 -0.00236 0.00000 -0.00237 2.09020 A15 2.10405 0.00246 0.00703 0.00000 0.00704 2.11109 A16 2.08504 -0.00225 -0.00478 0.00000 -0.00475 2.08029 A17 2.08810 -0.00094 -0.00298 0.00000 -0.00298 2.08511 A18 2.10246 -0.00059 0.00299 0.00000 0.00296 2.10541 A19 2.09112 0.00160 0.00004 0.00000 0.00007 2.09119 A20 2.10365 0.00497 0.00071 0.00000 0.00065 2.10430 A21 2.06266 -0.00073 0.00132 0.00000 0.00135 2.06401 A22 2.11688 -0.00423 -0.00204 0.00000 -0.00201 2.11487 A23 2.11072 0.01825 0.01348 0.00000 0.01052 2.12124 A24 1.86466 -0.01160 -0.00774 0.00000 -0.00627 1.85840 A25 1.86088 -0.01325 -0.01531 0.00000 -0.01572 1.84516 A26 1.88146 0.01441 0.02586 0.00000 0.02578 1.90725 A27 1.86042 -0.00983 -0.01623 0.00000 -0.01480 1.84562 A28 1.87462 0.00039 -0.00160 0.00000 -0.00170 1.87293 A29 2.05601 -0.09087 -0.09411 0.00000 -0.09195 1.96406 A30 1.89230 0.05472 0.04709 0.00000 0.04178 1.93407 A31 1.88854 0.02579 0.03958 0.00000 0.04334 1.93188 A32 1.86679 -0.00197 -0.00393 0.00000 -0.00001 1.86678 A33 1.89182 0.03795 0.04615 0.00000 0.04375 1.93557 A34 1.85927 -0.02152 -0.03260 0.00000 -0.03373 1.82554 D1 -0.82399 -0.16812 -0.28398 0.00000 -0.29811 -1.12210 D2 0.04924 0.07544 0.09875 0.00000 0.10092 0.15016 D3 -0.03201 -0.03912 -0.06412 0.00000 -0.06249 -0.09450 D4 2.12562 -0.01583 -0.02521 0.00000 -0.02385 2.10177 D5 -2.15713 -0.02703 -0.03800 0.00000 -0.03583 -2.19296 D6 -0.03629 -0.06769 -0.07287 0.00000 -0.07406 -0.11035 D7 2.08506 -0.09021 -0.10615 0.00000 -0.10615 1.97891 D8 -2.18815 -0.07358 -0.10062 0.00000 -0.09891 -2.28706 D9 0.87849 0.12446 0.15309 0.00000 0.14373 1.02222 D10 2.99984 0.10194 0.11981 0.00000 0.11164 3.11148 D11 -1.27338 0.11857 0.12534 0.00000 0.11889 -1.15449 D12 0.00368 0.00521 0.00769 0.00000 0.00686 0.01054 D13 -3.13934 -0.00112 0.00469 0.00000 0.00592 -3.13342 D14 -3.13127 0.01539 0.02083 0.00000 0.01873 -3.11254 D15 0.00890 0.00906 0.01783 0.00000 0.01779 0.02669 D16 -3.14122 0.00073 0.00089 0.00000 0.00047 -3.14075 D17 -0.00134 -0.00106 -0.00253 0.00000 -0.00264 -0.00398 D18 -0.00626 -0.00892 -0.01223 0.00000 -0.01033 -0.01660 D19 3.13362 -0.01071 -0.01565 0.00000 -0.01344 3.12018 D20 0.00412 -0.00077 0.00818 0.00000 0.01115 0.01527 D21 -2.14557 -0.01202 -0.01483 0.00000 -0.01309 -2.15866 D22 2.12946 -0.01451 -0.01749 0.00000 -0.01595 2.11351 D23 -3.13069 0.00947 0.02160 0.00000 0.02311 -3.10758 D24 1.00281 -0.00177 -0.00141 0.00000 -0.00114 1.00167 D25 -1.00535 -0.00427 -0.00407 0.00000 -0.00399 -1.00934 D26 -0.00370 -0.00628 -0.00800 0.00000 -0.00682 -0.01052 D27 3.13847 -0.00320 -0.00336 0.00000 -0.00249 3.13599 D28 3.13935 0.00017 -0.00492 0.00000 -0.00585 3.13349 D29 -0.00166 0.00325 -0.00028 0.00000 -0.00152 -0.00318 D30 0.00677 0.02383 0.01368 0.00000 0.00930 0.01607 D31 -2.12765 0.01591 0.02084 0.00000 0.01584 -2.11180 D32 2.15698 0.02341 0.03812 0.00000 0.03378 2.19075 D33 -3.13628 0.01735 0.01060 0.00000 0.00834 -3.12794 D34 1.01249 0.00943 0.01776 0.00000 0.01488 1.02737 D35 -0.98607 0.01693 0.03504 0.00000 0.03282 -0.95326 D36 -3.08310 -0.00090 -0.00029 0.00000 -0.00021 -3.08331 D37 -0.00107 -0.00219 -0.00250 0.00000 -0.00180 -0.00287 D38 0.05672 -0.00274 -0.00382 0.00000 -0.00341 0.05332 D39 3.13876 -0.00403 -0.00603 0.00000 -0.00500 3.13376 D40 3.08360 0.00279 0.00340 0.00000 0.00289 3.08649 D41 0.00111 0.00125 0.00233 0.00000 0.00211 0.00322 D42 -0.11730 0.00157 0.00128 0.00000 0.00138 -0.11591 D43 3.08340 0.00003 0.00021 0.00000 0.00060 3.08401 D44 0.00132 0.00307 0.00302 0.00000 0.00236 0.00368 D45 -3.14088 -0.00010 -0.00177 0.00000 -0.00210 3.14021 D46 -3.08106 0.00162 0.00205 0.00000 0.00168 -3.07938 D47 0.05993 -0.00156 -0.00274 0.00000 -0.00278 0.05715 Item Value Threshold Converged? Maximum Force 0.401340 0.000450 NO RMS Force 0.068440 0.000300 NO Maximum Displacement 0.757990 0.001800 NO RMS Displacement 0.133412 0.001200 NO Predicted change in Energy=-1.557245D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.289199 2.353122 -0.071159 2 16 0 -1.561204 1.020663 0.020713 3 8 0 -2.335580 1.271312 1.379398 4 6 0 -4.435415 0.894325 -0.007041 5 6 0 -3.731933 -0.412510 -0.026064 6 6 0 -5.854430 0.868421 0.001747 7 1 0 -6.373754 1.810652 0.014736 8 6 0 -6.554354 -0.326075 -0.011749 9 1 0 -7.628830 -0.314754 -0.059022 10 6 0 -5.876492 -1.565282 -0.038308 11 1 0 -6.442691 -2.479368 0.003247 12 6 0 -4.497116 -1.612256 -0.047593 13 1 0 -3.972226 -2.550636 -0.066504 14 6 0 -3.728435 2.251732 -0.019925 15 6 0 -2.190150 -0.434818 -0.025158 16 1 0 -4.048488 2.832109 0.844515 17 1 0 -4.092259 2.766020 -0.908249 18 1 0 -1.872037 -0.975179 -0.947692 19 1 0 -1.798688 -1.063436 0.820552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.521139 0.000000 3 O 1.810132 1.583827 0.000000 4 C 2.595851 2.877120 2.544335 0.000000 5 C 3.119653 2.601583 2.600073 1.484274 0.000000 6 C 3.862709 4.295966 3.800335 1.419278 2.479224 7 H 4.121315 4.876961 4.296514 2.144128 3.453018 8 C 5.037179 5.171683 4.720698 2.445261 2.823781 9 H 5.969034 6.213355 5.709917 3.415037 3.898263 10 C 5.312592 5.031133 4.753337 2.850850 2.434782 11 H 6.372597 6.006616 5.729726 3.925694 3.408955 12 C 4.538687 3.944174 3.876017 2.507669 1.423151 13 H 5.184539 4.309851 4.401878 3.476470 2.151967 14 C 1.443712 2.492804 2.204398 1.530536 2.664251 15 C 2.790078 1.586222 2.214679 2.609246 1.541945 16 H 2.040339 3.185367 2.378285 2.151713 3.374266 17 H 2.030327 3.211772 3.248600 2.105510 3.318304 18 H 3.466976 2.240046 3.267558 3.309196 2.150629 19 H 3.564915 2.244907 2.460002 3.386749 2.208597 6 7 8 9 10 6 C 0.000000 7 H 1.075948 0.000000 8 C 1.384521 2.144509 0.000000 9 H 2.133564 2.469414 1.075575 0.000000 10 C 2.434132 3.412772 1.412741 2.152891 0.000000 11 H 3.399080 4.290589 2.156239 2.469080 1.076040 12 C 2.828161 3.904094 2.426474 3.389878 1.380206 13 H 3.903499 4.979435 3.408674 4.286022 2.144282 14 C 2.536508 2.682064 3.825046 4.669204 4.379963 15 C 3.889229 4.748291 4.365580 5.440111 3.855806 16 H 2.797812 2.671848 4.121490 4.851596 4.843348 17 H 2.744853 2.640047 4.052983 4.766518 4.764500 18 H 4.489961 5.380759 4.818861 5.862300 4.148597 19 H 4.566350 5.462687 4.883932 5.943462 4.197377 11 12 13 14 15 11 H 0.000000 12 C 2.130664 0.000000 13 H 2.472477 1.075372 0.000000 14 C 5.454451 3.939802 4.808778 0.000000 15 C 4.718591 2.590166 2.766621 3.095787 0.000000 16 H 5.886572 4.555162 5.459828 1.089279 3.857792 17 H 5.819746 4.480395 5.384215 1.089027 3.826647 18 H 4.904870 2.847295 2.769360 3.836654 1.115462 19 H 4.923375 2.887282 2.779011 3.926915 1.124112 16 17 18 19 16 H 0.000000 17 H 1.754556 0.000000 18 H 4.737550 4.350576 0.000000 19 H 4.498604 4.786852 1.771964 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 8 0 2.056537 0.982962 -0.309171 2 16 0 2.058531 -0.534604 -0.204988 3 8 0 1.582141 0.069124 1.179596 4 6 0 -0.518542 0.739464 -0.089819 5 6 0 -0.532264 -0.744733 -0.096066 6 6 0 -1.771996 1.400614 -0.011810 7 1 0 -1.772743 2.476553 -0.007448 8 6 0 -2.959267 0.691151 0.051015 9 1 0 -3.896713 1.218444 0.055150 10 6 0 -2.963347 -0.721505 0.036067 11 1 0 -3.895582 -1.249265 0.137406 12 6 0 -1.779631 -1.427415 -0.037931 13 1 0 -1.772514 -2.502711 -0.048609 14 6 0 0.751633 1.588058 -0.185126 15 6 0 0.806007 -1.507207 -0.168589 16 1 0 0.801868 2.257785 0.672470 17 1 0 0.627751 2.206830 -1.072681 18 1 0 0.769857 -2.141405 -1.085508 19 1 0 0.896590 -2.239817 0.679176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2960601 0.8165012 0.6477726 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 350.5392060480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.015994 -0.012605 0.012580 Ang= 2.74 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) = 0.111701329893 A.U. after 19 cycles NFock= 18 Conv=0.84D-08 -V/T= 1.0032 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 8 -0.050981248 0.128159506 -0.144065439 2 16 0.076269924 0.060926852 0.090373829 3 8 0.044223005 -0.069766980 0.113450642 4 6 0.023389714 -0.052091718 -0.000529163 5 6 -0.023578292 0.035278102 0.002930035 6 6 0.031332369 0.005327352 -0.000953555 7 1 -0.005382163 0.005463724 0.000708996 8 6 0.006876894 -0.016641982 -0.005200125 9 1 -0.007301762 -0.000279198 0.002570094 10 6 -0.013764774 0.015407324 0.004587721 11 1 -0.004411117 -0.005585040 -0.002145469 12 6 0.029406664 0.028555270 0.000205295 13 1 0.002227449 -0.006198084 0.000514317 14 6 -0.035099026 0.000348878 -0.007463035 15 6 -0.070805935 -0.128215681 -0.054560476 16 1 0.000820025 0.005003674 0.012374519 17 1 0.002942557 0.009022138 -0.012159907 18 1 -0.000860043 -0.011941535 -0.002746513 19 1 -0.005304240 -0.002772602 0.002108237 ------------------------------------------------------------------- Cartesian Forces: Max 0.144065439 RMS 0.044381402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146792195 RMS 0.032131623 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01828 0.02018 0.02022 Eigenvalues --- 0.02132 0.02164 0.02195 0.02286 0.02350 Eigenvalues --- 0.04871 0.05403 0.06684 0.08030 0.08429 Eigenvalues --- 0.09496 0.11637 0.12687 0.12916 0.13388 Eigenvalues --- 0.15966 0.15981 0.16000 0.16000 0.21866 Eigenvalues --- 0.22003 0.22579 0.23469 0.24300 0.24713 Eigenvalues --- 0.30986 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37447 0.39254 Eigenvalues --- 0.39895 0.40655 0.42158 0.42592 0.47250 Eigenvalues --- 0.48560 0.49774 0.57217 0.77811 1.08192 Eigenvalues --- 1.21591 RFO step: Lambda=-2.37805574D-01 EMin= 1.80479282D-02 Quartic linear search produced a step of 0.56288. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.10844918 RMS(Int)= 0.03200811 Iteration 2 RMS(Cart)= 0.04546816 RMS(Int)= 0.00541639 Iteration 3 RMS(Cart)= 0.00358216 RMS(Int)= 0.00399344 Iteration 4 RMS(Cart)= 0.00001932 RMS(Int)= 0.00399343 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00399343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87454 0.14679 0.07440 0.11298 0.18668 3.06122 R2 2.72822 0.00927 0.05004 -0.00746 0.04301 2.77123 R3 2.99300 0.06466 0.10800 0.01379 0.12178 3.11478 R4 2.99753 0.13276 0.15136 0.05117 0.20199 3.19952 R5 2.80487 -0.02968 0.04641 -0.10012 -0.05354 2.75133 R6 2.68205 -0.01679 -0.00173 -0.03470 -0.03648 2.64557 R7 2.89229 0.00504 0.07676 -0.04153 0.03603 2.92833 R8 2.68937 -0.02492 0.00080 -0.05018 -0.04956 2.63981 R9 2.91385 -0.01598 0.08521 -0.05904 0.02587 2.93973 R10 2.03325 0.00739 0.00422 0.01342 0.01764 2.05088 R11 2.61636 0.00474 0.00793 0.00564 0.01377 2.63013 R12 2.03254 0.00718 0.00395 0.01312 0.01708 2.04962 R13 2.66969 -0.01916 -0.00233 -0.02915 -0.03122 2.63847 R14 2.03342 0.00698 0.00428 0.01250 0.01679 2.05021 R15 2.60821 0.00900 0.00525 0.01484 0.02015 2.62836 R16 2.03216 0.00649 0.00381 0.01172 0.01553 2.04769 R17 2.05844 0.01225 0.01367 0.01787 0.03154 2.08998 R18 2.05796 0.01320 0.01349 0.02047 0.03396 2.09193 R19 2.10792 0.00781 0.03224 -0.00103 0.03121 2.13912 R20 2.12426 0.00129 0.03837 -0.00992 0.02845 2.15272 A1 1.99703 -0.00672 -0.03927 0.03907 -0.00606 1.99097 A2 1.24421 0.12458 -0.02623 0.39915 0.38806 1.63227 A3 2.22970 -0.04073 0.04824 -0.09334 -0.04875 2.18095 A4 1.54695 -0.05868 0.19919 -0.16867 0.05632 1.60327 A5 2.04640 -0.00032 -0.01275 0.01271 -0.00014 2.04627 A6 2.16738 0.03497 0.03334 0.03095 0.06299 2.23037 A7 2.06925 -0.03475 -0.02066 -0.04403 -0.06368 2.00557 A8 2.08014 0.00324 0.00050 0.00851 0.00936 2.08950 A9 2.07903 0.02856 -0.00044 0.04346 0.04080 2.11984 A10 2.12401 -0.03182 -0.00007 -0.05203 -0.05064 2.07337 A11 2.05632 -0.00069 -0.00209 0.00458 0.00256 2.05887 A12 2.11897 0.00562 0.00623 0.00354 0.00961 2.12858 A13 2.10789 -0.00493 -0.00414 -0.00812 -0.01218 2.09571 A14 2.09020 0.00377 -0.00133 0.00922 0.00780 2.09801 A15 2.11109 -0.00691 0.00397 -0.01724 -0.01310 2.09799 A16 2.08029 0.00311 -0.00267 0.00800 0.00526 2.08555 A17 2.08511 0.00266 -0.00168 0.00558 0.00388 2.08900 A18 2.10541 -0.00665 0.00166 -0.01455 -0.01287 2.09255 A19 2.09119 0.00408 0.00004 0.00935 0.00937 2.10056 A20 2.10430 0.00498 0.00036 0.00690 0.00684 2.11114 A21 2.06401 -0.00140 0.00076 -0.00070 0.00026 2.06427 A22 2.11487 -0.00358 -0.00113 -0.00622 -0.00715 2.10772 A23 2.12124 -0.00248 0.00592 -0.03565 -0.03126 2.08999 A24 1.85840 -0.00639 -0.00353 -0.01138 -0.01512 1.84328 A25 1.84516 -0.00128 -0.00885 0.00407 -0.00358 1.84158 A26 1.90725 0.00513 0.01451 0.01653 0.02977 1.93702 A27 1.84562 0.00378 -0.00833 0.02223 0.01538 1.86100 A28 1.87293 0.00173 -0.00095 0.00892 0.00743 1.88036 A29 1.96406 -0.01777 -0.05176 0.00170 -0.05236 1.91170 A30 1.93407 0.02586 0.02352 0.05019 0.07354 2.00762 A31 1.93188 -0.00520 0.02439 -0.02740 -0.00200 1.92988 A32 1.86678 -0.01246 -0.00001 -0.03957 -0.03971 1.82707 A33 1.93557 0.01446 0.02462 0.01772 0.04645 1.98202 A34 1.82554 -0.00347 -0.01898 -0.00225 -0.02192 1.80362 D1 -1.12210 -0.01944 -0.16780 -0.05732 -0.20425 -1.32635 D2 0.15016 0.03666 0.05681 0.12741 0.17711 0.32727 D3 -0.09450 -0.00868 -0.03518 -0.02557 -0.05717 -0.15167 D4 2.10177 -0.00958 -0.01342 -0.04187 -0.05414 2.04763 D5 -2.19296 -0.01100 -0.02017 -0.03495 -0.05389 -2.24686 D6 -0.11035 -0.04478 -0.04169 -0.15484 -0.18906 -0.29941 D7 1.97891 -0.05469 -0.05975 -0.16930 -0.22675 1.75216 D8 -2.28706 -0.04654 -0.05567 -0.15842 -0.20949 -2.49655 D9 1.02222 0.08510 0.08091 0.26356 0.34704 1.36927 D10 3.11148 0.07519 0.06284 0.24910 0.30934 -2.86236 D11 -1.15449 0.08334 0.06692 0.25998 0.32660 -0.82788 D12 0.01054 0.00314 0.00386 0.01057 0.01441 0.02495 D13 -3.13342 -0.00501 0.00333 -0.01809 -0.01700 3.13277 D14 -3.11254 0.01010 0.01054 0.03463 0.04605 -3.06649 D15 0.02669 0.00195 0.01002 0.00597 0.01463 0.04133 D16 -3.14075 0.00033 0.00027 0.00102 0.00090 -3.13985 D17 -0.00398 -0.00020 -0.00149 -0.00050 -0.00211 -0.00609 D18 -0.01660 -0.00548 -0.00582 -0.02086 -0.02535 -0.04195 D19 3.12018 -0.00602 -0.00757 -0.02238 -0.02837 3.09181 D20 0.01527 -0.01063 0.00628 -0.04154 -0.03734 -0.02207 D21 -2.15866 -0.00434 -0.00737 -0.01116 -0.01797 -2.17663 D22 2.11351 -0.01076 -0.00898 -0.04094 -0.05017 2.06334 D23 -3.10758 -0.00394 0.01301 -0.01775 -0.00692 -3.11450 D24 1.00167 0.00236 -0.00064 0.01262 0.01245 1.01413 D25 -1.00934 -0.00406 -0.00225 -0.01716 -0.01975 -1.02909 D26 -0.01052 -0.00437 -0.00384 -0.01499 -0.01873 -0.02925 D27 3.13599 -0.00317 -0.00140 -0.01128 -0.01285 3.12314 D28 3.13349 0.00392 -0.00330 0.01430 0.01172 -3.13797 D29 -0.00318 0.00511 -0.00086 0.01801 0.01760 0.01442 D30 0.01607 0.02548 0.00524 0.08493 0.09152 0.10759 D31 -2.11180 0.01268 0.00892 0.04817 0.05782 -2.05398 D32 2.19075 0.01640 0.01901 0.06372 0.08381 2.27457 D33 -3.12794 0.01717 0.00470 0.05561 0.06047 -3.06747 D34 1.02737 0.00436 0.00838 0.01885 0.02677 1.05414 D35 -0.95326 0.00809 0.01847 0.03439 0.05277 -0.90049 D36 -3.08331 -0.00119 -0.00012 -0.00542 -0.00553 -3.08884 D37 -0.00287 -0.00163 -0.00101 -0.00549 -0.00618 -0.00905 D38 0.05332 -0.00173 -0.00192 -0.00695 -0.00856 0.04475 D39 3.13376 -0.00217 -0.00281 -0.00702 -0.00922 3.12454 D40 3.08649 0.00235 0.00163 0.00923 0.01069 3.09718 D41 0.00322 0.00047 0.00119 0.00118 0.00224 0.00546 D42 -0.11591 0.00195 0.00078 0.00922 0.01014 -0.10578 D43 3.08401 0.00006 0.00034 0.00116 0.00168 3.08569 D44 0.00368 0.00254 0.00133 0.00911 0.01027 0.01395 D45 3.14021 0.00132 -0.00118 0.00531 0.00426 -3.13871 D46 -3.07938 0.00070 0.00095 0.00116 0.00194 -3.07744 D47 0.05715 -0.00053 -0.00156 -0.00264 -0.00406 0.05309 Item Value Threshold Converged? Maximum Force 0.146792 0.000450 NO RMS Force 0.032132 0.000300 NO Maximum Displacement 0.948822 0.001800 NO RMS Displacement 0.140649 0.001200 NO Predicted change in Energy=-1.667868D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.365471 2.454967 -0.125236 2 16 0 -1.551431 1.077857 0.129858 3 8 0 -1.833485 1.092812 1.753748 4 6 0 -4.448401 0.887406 -0.020115 5 6 0 -3.756392 -0.393556 -0.014798 6 6 0 -5.848099 0.859638 -0.021275 7 1 0 -6.375926 1.807901 -0.026900 8 6 0 -6.561218 -0.335591 -0.024729 9 1 0 -7.644609 -0.324498 -0.074972 10 6 0 -5.884944 -1.557026 -0.038082 11 1 0 -6.448077 -2.483525 0.001161 12 6 0 -4.494260 -1.579409 -0.041381 13 1 0 -3.955090 -2.519248 -0.054377 14 6 0 -3.823620 2.303939 -0.086132 15 6 0 -2.203037 -0.477172 -0.024802 16 1 0 -4.164782 2.927154 0.761442 17 1 0 -4.194778 2.770694 -1.018779 18 1 0 -1.950503 -1.008208 -0.992064 19 1 0 -1.779160 -1.170092 0.773882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.619928 0.000000 3 O 2.380978 1.648271 0.000000 4 C 2.609003 2.907094 3.166475 0.000000 5 C 3.171899 2.654777 3.005764 1.455942 0.000000 6 C 3.832047 4.304860 4.395702 1.399974 2.438396 7 H 4.063511 4.881936 4.931108 2.136050 3.421771 8 C 5.040001 5.207658 5.249264 2.441258 2.805442 9 H 5.966344 6.255828 6.254770 3.418694 3.889295 10 C 5.337637 5.074460 5.162035 2.835353 2.425888 11 H 6.408772 6.056166 6.095589 3.919481 3.407842 12 C 4.562342 3.968706 4.176478 2.467333 1.396926 13 H 5.222521 4.330206 4.562619 3.442356 2.135324 14 C 1.466471 2.590902 2.968607 1.549605 2.699275 15 C 2.938352 1.693111 2.400970 2.627499 1.555637 16 H 2.060748 3.263189 3.128008 2.202690 3.434596 17 H 2.060210 3.342506 4.009725 2.146724 3.348528 18 H 3.594047 2.402007 3.459402 3.282915 2.143381 19 H 3.780639 2.349448 2.466540 3.462452 2.265937 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 C 1.391806 2.151487 0.000000 9 H 2.152327 2.481732 1.084612 0.000000 10 C 2.417003 3.400576 1.396219 2.148699 0.000000 11 H 3.396647 4.292124 2.151067 2.469591 1.084924 12 C 2.789666 3.874887 2.412401 3.391258 1.390868 13 H 3.873170 4.958368 3.400167 4.293006 2.156495 14 C 2.487715 2.600736 3.803332 4.637754 4.377032 15 C 3.882467 4.757580 4.360480 5.443945 3.837017 16 H 2.778637 2.600648 4.123891 4.835496 4.868887 17 H 2.716730 2.582286 4.029539 4.729939 4.748430 18 H 4.429733 5.333515 4.758870 5.807871 4.085475 19 H 4.616095 5.535336 4.919578 5.986574 4.203149 11 12 13 14 15 11 H 0.000000 12 C 2.153286 0.000000 13 H 2.493862 1.083591 0.000000 14 C 5.460330 3.941085 4.825082 0.000000 15 C 4.695370 2.542617 2.690844 3.219414 0.000000 16 H 5.921732 4.589356 5.511154 1.105971 4.007001 17 H 5.807276 4.468601 5.382472 1.106999 3.937468 18 H 4.836448 2.775026 2.679714 3.911470 1.131976 19 H 4.911312 2.864255 2.690893 4.121690 1.139169 16 17 18 19 16 H 0.000000 17 H 1.787334 0.000000 18 H 4.844058 4.395177 0.000000 19 H 4.741179 4.957684 1.781609 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 8 0 1.967311 1.189503 -0.382992 2 16 0 2.074016 -0.421753 -0.254028 3 8 0 1.993200 -0.397165 1.392077 4 6 0 -0.582177 0.742840 -0.055123 5 6 0 -0.563367 -0.709379 -0.157472 6 6 0 -1.828801 1.357341 0.112933 7 1 0 -1.856600 2.439603 0.188909 8 6 0 -3.009732 0.623300 0.173844 9 1 0 -3.964479 1.131399 0.255553 10 6 0 -2.979145 -0.767598 0.055975 11 1 0 -3.899529 -1.334908 0.146051 12 6 0 -1.764071 -1.422134 -0.116340 13 1 0 -1.724229 -2.500757 -0.212016 14 6 0 0.616226 1.718478 -0.170172 15 6 0 0.766139 -1.491995 -0.357301 16 1 0 0.687346 2.365574 0.723908 17 1 0 0.412277 2.369280 -1.042129 18 1 0 0.647620 -2.008232 -1.357712 19 1 0 0.898821 -2.357730 0.371126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0864070 0.7700405 0.6205812 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 342.7888140730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998698 -0.047930 -0.014531 -0.009657 Ang= -5.85 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) = -0.118025659481E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 0.9997 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 8 -0.048603258 -0.004420268 -0.026588079 2 16 0.035034425 0.029386129 0.131548227 3 8 0.029088297 0.002205678 -0.076397360 4 6 0.029382793 -0.016804207 -0.000553504 5 6 0.014007134 0.033535508 0.003185222 6 6 0.008661396 0.007020289 -0.000118710 7 1 -0.004504900 0.001928679 0.000545748 8 6 -0.001062159 -0.006440866 -0.004720284 9 1 -0.002785914 0.000920654 0.002602342 10 6 -0.006704213 0.002639653 0.003976323 11 1 -0.000726668 -0.002613565 -0.002152299 12 6 0.011735937 0.005476293 0.001600902 13 1 -0.000278643 -0.004340511 0.000553439 14 6 -0.003393292 -0.014610417 -0.000056734 15 6 -0.060293694 -0.047531130 -0.038060369 16 1 0.003012071 -0.002246001 0.003685399 17 1 0.005382956 0.002552806 -0.002159804 18 1 0.001985849 0.004415365 0.007364038 19 1 -0.009938116 0.008925908 -0.004254496 ------------------------------------------------------------------- Cartesian Forces: Max 0.131548227 RMS 0.026509681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080224924 RMS 0.013607372 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.24D-01 DEPred=-1.67D-01 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-01 DXNew= 8.4853D-01 2.7891D+00 Trust test= 7.40D-01 RLast= 9.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01808 0.01817 0.01828 0.02015 0.02023 Eigenvalues --- 0.02130 0.02162 0.02198 0.02285 0.02348 Eigenvalues --- 0.04918 0.05530 0.06833 0.07976 0.08510 Eigenvalues --- 0.10747 0.11469 0.12739 0.12982 0.13864 Eigenvalues --- 0.15970 0.15984 0.15999 0.16005 0.22002 Eigenvalues --- 0.22504 0.23009 0.24122 0.24622 0.26379 Eigenvalues --- 0.33071 0.37196 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37289 0.37603 0.39775 Eigenvalues --- 0.40200 0.40920 0.42011 0.42975 0.48396 Eigenvalues --- 0.49026 0.49736 0.53799 0.61188 1.09244 Eigenvalues --- 1.24076 RFO step: Lambda=-6.61300399D-02 EMin= 1.80805415D-02 Quartic linear search produced a step of 0.37043. Iteration 1 RMS(Cart)= 0.11025181 RMS(Int)= 0.01250043 Iteration 2 RMS(Cart)= 0.00952977 RMS(Int)= 0.00520506 Iteration 3 RMS(Cart)= 0.00022401 RMS(Int)= 0.00520384 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00520384 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00520384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06122 0.02123 0.06915 -0.00323 0.06466 3.12588 R2 2.77123 -0.02096 0.01593 -0.05207 -0.03515 2.73608 R3 3.11478 -0.08022 0.04511 -0.11456 -0.06945 3.04533 R4 3.19952 0.04895 0.07482 0.01328 0.08646 3.28597 R5 2.75133 -0.03476 -0.01983 -0.09601 -0.11527 2.63606 R6 2.64557 0.00073 -0.01351 0.00472 -0.00894 2.63663 R7 2.92833 -0.02661 0.01335 -0.08074 -0.06539 2.86294 R8 2.63981 -0.00091 -0.01836 0.00301 -0.01575 2.62406 R9 2.93973 -0.03241 0.00958 -0.08131 -0.07243 2.86729 R10 2.05088 0.00387 0.00653 0.00939 0.01592 2.06681 R11 2.63013 0.00440 0.00510 0.01035 0.01585 2.64598 R12 2.04962 0.00267 0.00633 0.00586 0.01218 2.06180 R13 2.63847 -0.00355 -0.01157 0.00039 -0.01062 2.62785 R14 2.05021 0.00253 0.00622 0.00550 0.01172 2.06193 R15 2.62836 0.00620 0.00746 0.01361 0.02122 2.64958 R16 2.04769 0.00362 0.00575 0.00890 0.01465 2.06234 R17 2.08998 0.00063 0.01168 -0.00169 0.00999 2.09997 R18 2.09193 0.00109 0.01258 -0.00056 0.01202 2.10394 R19 2.13912 -0.00792 0.01156 -0.02549 -0.01393 2.12519 R20 2.15272 -0.01211 0.01054 -0.03509 -0.02455 2.12817 A1 1.99097 0.02071 -0.00224 0.09766 0.08497 2.07593 A2 1.63227 0.00428 0.14375 0.01972 0.19195 1.82423 A3 2.18095 -0.05259 -0.01806 -0.18268 -0.19319 1.98776 A4 1.60327 0.02026 0.02086 0.19449 0.24026 1.84353 A5 2.04627 0.00568 -0.00005 0.02354 0.02333 2.06960 A6 2.23037 0.00289 0.02333 -0.02220 -0.00111 2.22926 A7 2.00557 -0.00868 -0.02359 -0.00177 -0.02340 1.98217 A8 2.08950 0.00184 0.00347 0.00329 0.00751 2.09700 A9 2.11984 0.01019 0.01511 0.01730 0.02816 2.14799 A10 2.07337 -0.01206 -0.01876 -0.02051 -0.03602 2.03735 A11 2.05887 0.00329 0.00095 0.02142 0.02253 2.08140 A12 2.12858 -0.00042 0.00356 -0.00842 -0.00519 2.12339 A13 2.09571 -0.00287 -0.00451 -0.01298 -0.01733 2.07838 A14 2.09801 0.00143 0.00289 0.00077 0.00341 2.10141 A15 2.09799 -0.00469 -0.00485 -0.01152 -0.01603 2.08196 A16 2.08555 0.00330 0.00195 0.01178 0.01347 2.09902 A17 2.08900 0.00266 0.00144 0.00840 0.00973 2.09873 A18 2.09255 -0.00369 -0.00477 -0.00694 -0.01160 2.08095 A19 2.10056 0.00108 0.00347 -0.00089 0.00246 2.10302 A20 2.11114 0.00126 0.00253 0.00000 0.00170 2.11284 A21 2.06427 0.00182 0.00010 0.01390 0.01440 2.07867 A22 2.10772 -0.00309 -0.00265 -0.01395 -0.01619 2.09154 A23 2.08999 0.00157 -0.01158 -0.01650 -0.03071 2.05927 A24 1.84328 -0.00376 -0.00560 -0.00967 -0.01573 1.82755 A25 1.84158 -0.00362 -0.00132 -0.02933 -0.02819 1.81339 A26 1.93702 0.00297 0.01103 0.00967 0.02232 1.95934 A27 1.86100 0.00044 0.00570 0.02573 0.02956 1.89055 A28 1.88036 0.00238 0.00275 0.02270 0.02421 1.90457 A29 1.91170 0.01293 -0.01940 0.07386 0.04705 1.95875 A30 2.00762 0.00029 0.02724 -0.01520 0.01544 2.02305 A31 1.92988 -0.00778 -0.00074 -0.02695 -0.02731 1.90257 A32 1.82707 -0.00154 -0.01471 0.01150 -0.00455 1.82251 A33 1.98202 -0.00773 0.01721 -0.05899 -0.03594 1.94608 A34 1.80362 0.00315 -0.00812 0.01027 0.00144 1.80507 D1 -1.32635 -0.01195 -0.07566 -0.12417 -0.18808 -1.51443 D2 0.32727 0.00962 0.06561 0.10634 0.16149 0.48876 D3 -0.15167 -0.01100 -0.02118 -0.07350 -0.09874 -0.25041 D4 2.04763 -0.00913 -0.02006 -0.08150 -0.10473 1.94291 D5 -2.24686 -0.00962 -0.01996 -0.07272 -0.09589 -2.34275 D6 -0.29941 -0.00853 -0.07003 -0.09096 -0.14687 -0.44627 D7 1.75216 -0.00112 -0.08400 -0.03350 -0.10671 1.64545 D8 -2.49655 -0.00241 -0.07760 -0.04938 -0.11441 -2.61096 D9 1.36927 0.00568 0.12855 0.05193 0.17622 1.54548 D10 -2.86236 0.01309 0.11459 0.10940 0.21637 -2.64598 D11 -0.82788 0.01180 0.12098 0.09352 0.20868 -0.61921 D12 0.02495 0.00053 0.00534 0.00263 0.00829 0.03323 D13 3.13277 -0.00106 -0.00630 0.00512 -0.00328 3.12949 D14 -3.06649 0.00356 0.01706 0.01375 0.03345 -3.03304 D15 0.04133 0.00196 0.00542 0.01624 0.02189 0.06322 D16 -3.13985 -0.00001 0.00033 -0.00621 -0.00559 3.13775 D17 -0.00609 0.00006 -0.00078 -0.00248 -0.00303 -0.00912 D18 -0.04195 -0.00237 -0.00939 -0.01661 -0.02688 -0.06882 D19 3.09181 -0.00230 -0.01051 -0.01288 -0.02431 3.06750 D20 -0.02207 -0.00287 -0.01383 -0.01005 -0.02675 -0.04883 D21 -2.17663 -0.00161 -0.00665 0.00846 0.00044 -2.17619 D22 2.06334 -0.00629 -0.01858 -0.03883 -0.06052 2.00282 D23 -3.11450 -0.00025 -0.00256 0.00021 -0.00376 -3.11826 D24 1.01413 0.00102 0.00461 0.01871 0.02343 1.03756 D25 -1.02909 -0.00366 -0.00732 -0.02857 -0.03752 -1.06661 D26 -0.02925 -0.00093 -0.00694 -0.00339 -0.01097 -0.04022 D27 3.12314 -0.00041 -0.00476 0.00153 -0.00373 3.11940 D28 -3.13797 0.00020 0.00434 -0.00654 -0.00131 -3.13928 D29 0.01442 0.00072 0.00652 -0.00161 0.00593 0.02034 D30 0.10759 0.00976 0.03390 0.05277 0.09153 0.19911 D31 -2.05398 0.00319 0.02142 0.02315 0.04810 -2.00589 D32 2.27457 0.00390 0.03105 0.03142 0.06481 2.33938 D33 -3.06747 0.00844 0.02240 0.05568 0.08110 -2.98637 D34 1.05414 0.00187 0.00992 0.02605 0.03767 1.09181 D35 -0.90049 0.00257 0.01955 0.03433 0.05439 -0.84611 D36 -3.08884 -0.00120 -0.00205 -0.01667 -0.01876 -3.10760 D37 -0.00905 -0.00029 -0.00229 0.00307 0.00040 -0.00865 D38 0.04475 -0.00111 -0.00317 -0.01272 -0.01602 0.02873 D39 3.12454 -0.00020 -0.00341 0.00702 0.00314 3.12768 D40 3.09718 0.00086 0.00396 0.00905 0.01329 3.11046 D41 0.00546 -0.00014 0.00083 -0.00393 -0.00307 0.00238 D42 -0.10578 0.00170 0.00376 0.02826 0.03206 -0.07371 D43 3.08569 0.00070 0.00062 0.01529 0.01570 3.10139 D44 0.01395 0.00064 0.00380 0.00385 0.00801 0.02196 D45 -3.13871 0.00014 0.00158 -0.00102 0.00091 -3.13780 D46 -3.07744 -0.00042 0.00072 -0.00948 -0.00860 -3.08604 D47 0.05309 -0.00092 -0.00151 -0.01435 -0.01570 0.03739 Item Value Threshold Converged? Maximum Force 0.080225 0.000450 NO RMS Force 0.013607 0.000300 NO Maximum Displacement 0.885482 0.001800 NO RMS Displacement 0.109390 0.001200 NO Predicted change in Energy=-2.334281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.429361 2.383165 -0.140915 2 16 0 -1.504961 1.078853 0.283872 3 8 0 -1.364909 1.187347 1.885623 4 6 0 -4.463312 0.866838 -0.022076 5 6 0 -3.783083 -0.350971 -0.012440 6 6 0 -5.858443 0.852019 -0.031871 7 1 0 -6.403036 1.800490 -0.035812 8 6 0 -6.580639 -0.347501 -0.043076 9 1 0 -7.670915 -0.335228 -0.082593 10 6 0 -5.892446 -1.555812 -0.054992 11 1 0 -6.439073 -2.499918 -0.034483 12 6 0 -4.490393 -1.545243 -0.052595 13 1 0 -3.940284 -2.487712 -0.065456 14 6 0 -3.871597 2.258502 -0.113590 15 6 0 -2.269273 -0.453827 -0.016728 16 1 0 -4.195257 2.909676 0.726713 17 1 0 -4.197771 2.714931 -1.075282 18 1 0 -2.024381 -0.940558 -1.000523 19 1 0 -1.904149 -1.201008 0.742670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.654144 0.000000 3 O 2.582614 1.611518 0.000000 4 C 2.539749 2.981677 3.652690 0.000000 5 C 3.053616 2.705927 3.437533 1.394942 0.000000 6 C 3.756980 4.370807 4.897048 1.395244 2.398891 7 H 4.017542 4.961259 5.426839 2.152771 3.390204 8 C 4.969831 5.282413 5.768838 2.440929 2.797726 9 H 5.904824 6.336632 6.779220 3.425980 3.888496 10 C 5.245558 5.128968 5.638219 2.812960 2.429581 11 H 6.319305 6.103639 6.559716 3.903694 3.416539 12 C 4.437121 3.988972 4.581746 2.412426 1.388591 13 H 5.100395 4.332806 4.893397 3.395357 2.143172 14 C 1.447871 2.674044 3.380490 1.515001 2.612932 15 C 2.844218 1.738862 2.670256 2.560858 1.517307 16 H 2.036757 3.284161 3.510037 2.192197 3.368688 17 H 2.027408 3.431512 4.373280 2.143643 3.271293 18 H 3.456888 2.448977 3.645919 3.189424 2.101655 19 H 3.728655 2.359579 2.702103 3.377890 2.196167 6 7 8 9 10 6 C 0.000000 7 H 1.093707 0.000000 8 C 1.400193 2.155333 0.000000 9 H 2.167298 2.484149 1.091060 0.000000 10 C 2.408182 3.394972 1.390600 2.157206 0.000000 11 H 3.401855 4.300559 2.157085 2.491111 1.091126 12 C 2.760227 3.853883 2.409109 3.403051 1.402095 13 H 3.851528 4.945170 3.398895 4.307098 2.163212 14 C 2.435657 2.573714 3.759672 4.600348 4.316973 15 C 3.819372 4.708535 4.312758 5.403345 3.787244 16 H 2.752379 2.585735 4.109967 4.823336 4.840672 17 H 2.704992 2.603822 4.015221 4.727751 4.706609 18 H 4.341848 5.255152 4.693390 5.752596 4.029205 19 H 4.522308 5.463974 4.818240 5.889501 4.082728 11 12 13 14 15 11 H 0.000000 12 C 2.170042 0.000000 13 H 2.499011 1.091345 0.000000 14 C 5.407471 3.854232 4.746955 0.000000 15 C 4.644786 2.475046 2.632744 3.151754 0.000000 16 H 5.905746 4.532189 5.461167 1.111257 3.946552 17 H 5.770732 4.390969 5.305992 1.113359 3.857547 18 H 4.780621 2.710245 2.634144 3.799058 1.124603 19 H 4.780865 2.727564 2.540575 4.070902 1.126179 16 17 18 19 16 H 0.000000 17 H 1.812489 0.000000 18 H 4.745561 4.253447 0.000000 19 H 4.706077 4.888786 1.766639 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 8 0 1.785738 1.248908 -0.449678 2 16 0 2.107620 -0.358620 -0.229594 3 8 0 2.504552 -0.481739 1.327415 4 6 0 -0.663869 0.723339 -0.033113 5 6 0 -0.580786 -0.661613 -0.177567 6 6 0 -1.915268 1.296776 0.194653 7 1 0 -1.992674 2.381281 0.313193 8 6 0 -3.077376 0.519303 0.269360 9 1 0 -4.049533 0.992176 0.416719 10 6 0 -2.986133 -0.858246 0.102619 11 1 0 -3.877241 -1.482291 0.186587 12 6 0 -1.731435 -1.437674 -0.133746 13 1 0 -1.648889 -2.517380 -0.269588 14 6 0 0.450251 1.739297 -0.180748 15 6 0 0.723730 -1.389590 -0.443106 16 1 0 0.560485 2.377426 0.722320 17 1 0 0.220828 2.385277 -1.058041 18 1 0 0.593935 -1.831804 -1.468938 19 1 0 0.834156 -2.293675 0.219250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1198307 0.7287358 0.5961626 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 340.7461713716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.015913 -0.017445 -0.017112 Ang= -3.34 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) = -0.483595929186E-01 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 0.9986 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 8 -0.025542407 -0.014076088 -0.007964704 2 16 0.051539238 0.032108596 0.097595340 3 8 -0.011948188 -0.011356463 -0.090206263 4 6 0.003942629 0.015783682 -0.001874129 5 6 0.025552063 0.002289708 0.001809346 6 6 -0.014517675 0.000140522 0.000590272 7 1 -0.000939894 -0.001278286 0.000226410 8 6 -0.001704011 0.005720223 -0.002766893 9 1 0.001176739 0.000830929 0.001872242 10 6 0.005337878 -0.004937043 0.002453285 11 1 0.001495807 0.000528711 -0.001749884 12 6 -0.010422962 -0.014901263 0.002666240 13 1 -0.002030441 -0.000895051 0.000195890 14 6 0.007653250 -0.000864939 0.001161163 15 6 -0.036298900 -0.020815883 -0.007789840 16 1 0.000145820 -0.002185816 0.000629908 17 1 0.002868444 0.001893374 0.000570343 18 1 0.007318727 0.008149885 0.004184795 19 1 -0.003626115 0.003865203 -0.001603519 ------------------------------------------------------------------- Cartesian Forces: Max 0.097595340 RMS 0.021436209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091462466 RMS 0.010706132 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.66D-02 DEPred=-2.33D-02 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 1.4270D+00 2.1063D+00 Trust test= 1.57D+00 RLast= 7.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01819 0.01830 0.02010 0.02020 Eigenvalues --- 0.02124 0.02156 0.02201 0.02284 0.02373 Eigenvalues --- 0.04801 0.05640 0.06556 0.07122 0.07910 Eigenvalues --- 0.08505 0.11664 0.12642 0.12929 0.13243 Eigenvalues --- 0.15985 0.15992 0.16001 0.16020 0.22000 Eigenvalues --- 0.22459 0.22749 0.24009 0.24580 0.25584 Eigenvalues --- 0.36677 0.37190 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37345 0.39602 0.39767 Eigenvalues --- 0.40040 0.41233 0.41994 0.43037 0.48288 Eigenvalues --- 0.48849 0.49840 0.54918 0.59435 1.02826 Eigenvalues --- 1.21223 RFO step: Lambda=-1.87684103D-02 EMin= 1.80658941D-02 Quartic linear search produced a step of 0.24523. Iteration 1 RMS(Cart)= 0.05055461 RMS(Int)= 0.00231004 Iteration 2 RMS(Cart)= 0.00211070 RMS(Int)= 0.00140391 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00140391 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12588 0.00483 0.01586 -0.00059 0.01548 3.14136 R2 2.73608 -0.01019 -0.00862 -0.01814 -0.02623 2.70985 R3 3.04533 -0.09146 -0.01703 -0.09984 -0.11687 2.92845 R4 3.28597 0.02335 0.02120 0.01197 0.03285 3.31882 R5 2.63606 0.00936 -0.02827 0.03894 0.01024 2.64630 R6 2.63663 0.01255 -0.00219 0.03534 0.03306 2.66969 R7 2.86294 -0.00744 -0.01604 -0.00964 -0.02537 2.83757 R8 2.62406 0.01664 -0.00386 0.04788 0.04385 2.66790 R9 2.86729 -0.00925 -0.01776 -0.01032 -0.02860 2.83869 R10 2.06681 -0.00064 0.00390 -0.00249 0.00141 2.06822 R11 2.64598 -0.00187 0.00389 -0.00511 -0.00105 2.64493 R12 2.06180 -0.00123 0.00299 -0.00409 -0.00111 2.06070 R13 2.62785 0.00701 -0.00260 0.01820 0.01585 2.64371 R14 2.06193 -0.00124 0.00287 -0.00401 -0.00114 2.06079 R15 2.64958 -0.00341 0.00520 -0.00894 -0.00366 2.64592 R16 2.06234 -0.00025 0.00359 -0.00126 0.00233 2.06468 R17 2.09997 -0.00085 0.00245 -0.00093 0.00152 2.10149 R18 2.10394 -0.00056 0.00295 -0.00032 0.00263 2.10657 R19 2.12519 -0.00559 -0.00342 -0.01082 -0.01424 2.11095 R20 2.12817 -0.00482 -0.00602 -0.00830 -0.01432 2.11385 A1 2.07593 0.01700 0.02084 0.05820 0.07656 2.15249 A2 1.82423 0.00706 0.04707 0.05847 0.11166 1.93589 A3 1.98776 -0.02388 -0.04738 -0.07228 -0.11606 1.87170 A4 1.84353 -0.00557 0.05892 0.00074 0.06575 1.90928 A5 2.06960 0.00012 0.00572 0.00214 0.00793 2.07753 A6 2.22926 -0.00597 -0.00027 -0.02844 -0.03005 2.19921 A7 1.98217 0.00582 -0.00574 0.02724 0.02265 2.00482 A8 2.09700 -0.00299 0.00184 -0.01012 -0.00790 2.08911 A9 2.14799 0.00043 0.00690 -0.00233 0.00265 2.15065 A10 2.03735 0.00255 -0.00883 0.01296 0.00559 2.04294 A11 2.08140 0.00233 0.00553 0.01261 0.01822 2.09963 A12 2.12339 -0.00166 -0.00127 -0.00843 -0.00989 2.11350 A13 2.07838 -0.00067 -0.00425 -0.00416 -0.00833 2.07005 A14 2.10141 -0.00225 0.00084 -0.01011 -0.00946 2.09196 A15 2.08196 0.00273 -0.00393 0.01079 0.00691 2.08888 A16 2.09902 -0.00046 0.00330 0.00009 0.00321 2.10223 A17 2.09873 -0.00030 0.00239 0.00098 0.00328 2.10201 A18 2.08095 0.00278 -0.00284 0.01099 0.00816 2.08911 A19 2.10302 -0.00246 0.00060 -0.01160 -0.01108 2.09194 A20 2.11284 -0.00098 0.00042 -0.00523 -0.00518 2.10767 A21 2.07867 0.00276 0.00353 0.01673 0.02044 2.09911 A22 2.09154 -0.00178 -0.00397 -0.01145 -0.01524 2.07630 A23 2.05927 0.00160 -0.00753 -0.00747 -0.01576 2.04351 A24 1.82755 -0.00087 -0.00386 0.00440 -0.00006 1.82749 A25 1.81339 -0.00211 -0.00691 -0.01785 -0.02351 1.78989 A26 1.95934 -0.00100 0.00547 -0.00754 -0.00161 1.95773 A27 1.89055 0.00181 0.00725 0.02535 0.03186 1.92242 A28 1.90457 0.00043 0.00594 0.00231 0.00774 1.91231 A29 1.95875 0.01084 0.01154 0.03893 0.04888 2.00763 A30 2.02305 -0.00913 0.00379 -0.07086 -0.06719 1.95586 A31 1.90257 -0.00401 -0.00670 -0.00235 -0.00911 1.89346 A32 1.82251 0.00321 -0.00112 0.04478 0.04392 1.86644 A33 1.94608 -0.00445 -0.00881 -0.02286 -0.02966 1.91642 A34 1.80507 0.00281 0.00035 0.00942 0.00909 1.81415 D1 -1.51443 0.01181 -0.04612 0.02728 -0.01544 -1.52987 D2 0.48876 -0.00228 0.03960 0.02828 0.06520 0.55396 D3 -0.25041 -0.00295 -0.02421 -0.03069 -0.05625 -0.30666 D4 1.94291 -0.00389 -0.02568 -0.04229 -0.06932 1.87359 D5 -2.34275 -0.00461 -0.02352 -0.04517 -0.07011 -2.41286 D6 -0.44627 0.00327 -0.03602 -0.01796 -0.04937 -0.49564 D7 1.64545 0.00933 -0.02617 0.01989 -0.00437 1.64108 D8 -2.61096 0.00439 -0.02806 -0.01385 -0.03826 -2.64922 D9 1.54548 -0.00368 0.04321 0.01643 0.05971 1.60519 D10 -2.64598 0.00238 0.05306 0.05428 0.10471 -2.54127 D11 -0.61921 -0.00256 0.05117 0.02054 0.07081 -0.54839 D12 0.03323 0.00007 0.00203 -0.00036 0.00157 0.03480 D13 3.12949 -0.00022 -0.00080 0.01399 0.01222 -3.14148 D14 -3.03304 0.00037 0.00820 -0.01798 -0.00926 -3.04230 D15 0.06322 0.00009 0.00537 -0.00363 0.00138 0.06460 D16 3.13775 -0.00014 -0.00137 -0.01054 -0.01179 3.12596 D17 -0.00912 -0.00002 -0.00074 -0.00533 -0.00582 -0.01493 D18 -0.06882 -0.00087 -0.00659 0.00245 -0.00430 -0.07313 D19 3.06750 -0.00075 -0.00596 0.00766 0.00167 3.06917 D20 -0.04883 -0.00162 -0.00656 0.00356 -0.00445 -0.05328 D21 -2.17619 -0.00082 0.00011 0.01013 0.00960 -2.16660 D22 2.00282 -0.00194 -0.01484 -0.00504 -0.02119 1.98163 D23 -3.11826 -0.00115 -0.00092 -0.01254 -0.01447 -3.13273 D24 1.03756 -0.00035 0.00575 -0.00597 -0.00041 1.03714 D25 -1.06661 -0.00147 -0.00920 -0.02115 -0.03120 -1.09782 D26 -0.04022 -0.00015 -0.00269 0.00546 0.00267 -0.03755 D27 3.11940 -0.00012 -0.00092 0.00234 0.00124 3.12064 D28 -3.13928 0.00017 -0.00032 -0.00766 -0.00728 3.13662 D29 0.02034 0.00019 0.00145 -0.01078 -0.00871 0.01163 D30 0.19911 0.00258 0.02245 0.02237 0.04658 0.24569 D31 -2.00589 0.00500 0.01180 0.05530 0.06749 -1.93839 D32 2.33938 0.00198 0.01589 0.03084 0.04764 2.38702 D33 -2.98637 0.00217 0.01989 0.03572 0.05664 -2.92973 D34 1.09181 0.00459 0.00924 0.06866 0.07755 1.16937 D35 -0.84611 0.00157 0.01334 0.04419 0.05770 -0.78840 D36 -3.10760 -0.00075 -0.00460 -0.01537 -0.01994 -3.12754 D37 -0.00865 -0.00009 0.00010 0.00560 0.00555 -0.00309 D38 0.02873 -0.00063 -0.00393 -0.01012 -0.01399 0.01474 D39 3.12768 0.00004 0.00077 0.01085 0.01151 3.13919 D40 3.11046 0.00068 0.00326 0.01180 0.01518 3.12564 D41 0.00238 -0.00001 -0.00075 -0.00059 -0.00146 0.00093 D42 -0.07371 0.00130 0.00786 0.03248 0.04051 -0.03320 D43 3.10139 0.00061 0.00385 0.02009 0.02387 3.12527 D44 0.02196 0.00017 0.00196 -0.00470 -0.00257 0.01939 D45 -3.13780 0.00019 0.00022 -0.00127 -0.00079 -3.13859 D46 -3.08604 -0.00057 -0.00211 -0.01737 -0.01939 -3.10542 D47 0.03739 -0.00055 -0.00385 -0.01394 -0.01761 0.01978 Item Value Threshold Converged? Maximum Force 0.091462 0.000450 NO RMS Force 0.010706 0.000300 NO Maximum Displacement 0.310150 0.001800 NO RMS Displacement 0.050114 0.001200 NO Predicted change in Energy=-1.193240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.445307 2.324470 -0.139965 2 16 0 -1.460135 1.083299 0.362318 3 8 0 -1.200784 1.165514 1.887919 4 6 0 -4.486844 0.877593 -0.037440 5 6 0 -3.787448 -0.335438 -0.017165 6 6 0 -5.899381 0.854578 -0.044215 7 1 0 -6.466883 1.790404 -0.045221 8 6 0 -6.602596 -0.355566 -0.048923 9 1 0 -7.692899 -0.349866 -0.067418 10 6 0 -5.899818 -1.565223 -0.050674 11 1 0 -6.435223 -2.515199 -0.039338 12 6 0 -4.499710 -1.554035 -0.046574 13 1 0 -3.962998 -2.505693 -0.050867 14 6 0 -3.877160 2.246590 -0.131588 15 6 0 -2.287725 -0.420736 -0.008313 16 1 0 -4.190775 2.904308 0.708490 17 1 0 -4.151400 2.723158 -1.101302 18 1 0 -1.979525 -0.836312 -0.998338 19 1 0 -1.956671 -1.197802 0.725060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.662336 0.000000 3 O 2.646569 1.549671 0.000000 4 C 2.504364 3.059916 3.819436 0.000000 5 C 2.981867 2.751946 3.545847 1.400360 0.000000 6 C 3.755047 4.463686 5.089856 1.412741 2.424279 7 H 4.057989 5.072831 5.644406 2.180331 3.420433 8 C 4.947113 5.355778 5.936717 2.448922 2.815399 9 H 5.890209 6.409835 6.947465 3.433125 3.905801 10 C 5.203012 5.186137 5.770267 2.822060 2.444505 11 H 6.273114 6.153212 6.682912 3.912445 3.429659 12 C 4.390000 4.044965 4.692667 2.431679 1.411794 13 H 5.063773 4.394987 4.986630 3.423626 2.177604 14 C 1.433993 2.727490 3.522800 1.501576 2.586118 15 C 2.752875 1.756244 2.700616 2.553944 1.502172 16 H 2.025523 3.300349 3.654381 2.179826 3.344428 17 H 1.998468 3.474799 4.479713 2.156487 3.265398 18 H 3.308218 2.409576 3.597808 3.185506 2.117112 19 H 3.659705 2.362530 2.740231 3.360126 2.155531 6 7 8 9 10 6 C 0.000000 7 H 1.094454 0.000000 8 C 1.399636 2.150260 0.000000 9 H 2.160540 2.466650 1.090475 0.000000 10 C 2.419810 3.403208 1.398989 2.166221 0.000000 11 H 3.412118 4.305723 2.166131 2.504237 1.090523 12 C 2.785767 3.880083 2.420426 3.412757 1.400158 13 H 3.878278 4.972516 3.404486 4.308134 2.153080 14 C 2.456565 2.631014 3.769091 4.615796 4.315972 15 C 3.830375 4.728199 4.315554 5.405962 3.789309 16 H 2.772597 2.643772 4.125207 4.843197 4.844984 17 H 2.768477 2.710498 4.073623 4.801522 4.748790 18 H 4.374327 5.286252 4.743975 5.809122 4.098546 19 H 4.510988 5.464863 4.784666 5.852464 4.035489 11 12 13 14 15 11 H 0.000000 12 C 2.161041 0.000000 13 H 2.472270 1.092580 0.000000 14 C 5.406185 3.852213 4.753743 0.000000 15 C 4.646448 2.485701 2.674957 3.107431 0.000000 16 H 5.913362 4.532371 5.467780 1.112061 3.897605 17 H 5.812401 4.419067 5.336646 1.114751 3.814705 18 H 4.857118 2.787888 2.760200 3.722440 1.117068 19 H 4.730462 2.681300 2.517537 4.035587 1.118600 16 17 18 19 16 H 0.000000 17 H 1.819262 0.000000 18 H 4.668526 4.171028 0.000000 19 H 4.671060 4.850398 1.761051 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 8 0 1.706241 1.256751 -0.449625 2 16 0 2.155812 -0.323039 -0.193673 3 8 0 2.653667 -0.528126 1.259448 4 6 0 -0.708804 0.740658 -0.033637 5 6 0 -0.577356 -0.643961 -0.196610 6 6 0 -1.988393 1.282674 0.220740 7 1 0 -2.112684 2.360299 0.366018 8 6 0 -3.119696 0.461801 0.293562 9 1 0 -4.099716 0.903060 0.477915 10 6 0 -2.987153 -0.918544 0.108487 11 1 0 -3.858024 -1.571296 0.177326 12 6 0 -1.724011 -1.466066 -0.146727 13 1 0 -1.634711 -2.545231 -0.292190 14 6 0 0.388977 1.754768 -0.179194 15 6 0 0.736234 -1.319487 -0.469865 16 1 0 0.505488 2.380847 0.732469 17 1 0 0.192218 2.409922 -1.059382 18 1 0 0.691965 -1.705683 -1.517116 19 1 0 0.824400 -2.243348 0.154613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1458706 0.7088485 0.5815745 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7916429725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.009047 -0.003509 -0.008821 Ang= -1.50 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) = -0.639286786937E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9981 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 8 -0.009318180 -0.008663201 -0.002844976 2 16 0.042279515 0.028203989 0.060657091 3 8 -0.019364739 -0.008049938 -0.062681249 4 6 -0.007654953 0.001404201 -0.002468931 5 6 0.004365798 -0.004118541 -0.000498926 6 6 -0.001986587 -0.005139136 0.000767585 7 1 0.002425656 -0.001451545 -0.000148673 8 6 0.003186919 0.005324572 -0.000744903 9 1 0.001185949 -0.000303884 0.000804604 10 6 0.006799717 0.000203394 0.000885511 11 1 0.000306942 0.001064773 -0.001002897 12 6 -0.005705471 0.001162901 0.002759307 13 1 -0.000214478 0.002494456 0.000120040 14 6 0.006199128 0.001713398 0.003063978 15 6 -0.024513719 -0.018089992 -0.001096626 16 1 -0.001328300 -0.001365552 -0.000104787 17 1 0.000182233 0.000489090 0.001119187 18 1 0.003903186 0.004836079 0.001418652 19 1 -0.000748615 0.000284937 -0.000003988 ------------------------------------------------------------------- Cartesian Forces: Max 0.062681249 RMS 0.014574540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065375589 RMS 0.007390869 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.56D-02 DEPred=-1.19D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4000D+00 1.1246D+00 Trust test= 1.30D+00 RLast= 3.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01787 0.01818 0.01827 0.02010 0.02016 Eigenvalues --- 0.02118 0.02153 0.02199 0.02283 0.02393 Eigenvalues --- 0.04706 0.05664 0.06589 0.07347 0.07819 Eigenvalues --- 0.08397 0.11948 0.12665 0.12994 0.13431 Eigenvalues --- 0.15997 0.15998 0.16001 0.16195 0.21999 Eigenvalues --- 0.22202 0.22601 0.23671 0.24341 0.24691 Eigenvalues --- 0.34506 0.37142 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37238 0.37456 0.37966 0.39484 Eigenvalues --- 0.39968 0.40700 0.41889 0.44000 0.48308 Eigenvalues --- 0.48570 0.51830 0.54480 0.59212 0.71674 Eigenvalues --- 1.18593 RFO step: Lambda=-8.43671579D-03 EMin= 1.78703860D-02 Quartic linear search produced a step of 0.71858. Iteration 1 RMS(Cart)= 0.03493193 RMS(Int)= 0.00168379 Iteration 2 RMS(Cart)= 0.00149763 RMS(Int)= 0.00087595 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00087595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14136 -0.00045 0.01112 -0.00661 0.00519 3.14655 R2 2.70985 -0.00277 -0.01885 0.00050 -0.01787 2.69198 R3 2.92845 -0.06538 -0.08398 -0.07173 -0.15571 2.77274 R4 3.31882 0.01969 0.02360 0.01551 0.03897 3.35779 R5 2.64630 -0.00099 0.00736 -0.00861 -0.00187 2.64443 R6 2.66969 -0.00453 0.02376 -0.02929 -0.00556 2.66414 R7 2.83757 -0.00099 -0.01823 0.00735 -0.01096 2.82661 R8 2.66790 -0.00441 0.03151 -0.03194 -0.00052 2.66739 R9 2.83869 -0.00521 -0.02055 -0.00457 -0.02563 2.81307 R10 2.06822 -0.00250 0.00101 -0.01035 -0.00934 2.05888 R11 2.64493 -0.00703 -0.00076 -0.02113 -0.02179 2.62313 R12 2.06070 -0.00120 -0.00079 -0.00396 -0.00475 2.05595 R13 2.64371 -0.00076 0.01139 -0.00842 0.00309 2.64680 R14 2.06079 -0.00109 -0.00082 -0.00338 -0.00420 2.05659 R15 2.64592 -0.00738 -0.00263 -0.02132 -0.02392 2.62200 R16 2.06468 -0.00228 0.00168 -0.00979 -0.00811 2.05656 R17 2.10149 -0.00051 0.00109 -0.00027 0.00082 2.10231 R18 2.10657 -0.00081 0.00189 -0.00214 -0.00025 2.10632 R19 2.11095 -0.00198 -0.01023 0.00084 -0.00939 2.10156 R20 2.11385 -0.00042 -0.01029 0.00606 -0.00423 2.10962 A1 2.15249 0.00604 0.05502 0.00105 0.05526 2.20775 A2 1.93589 0.00261 0.08024 -0.00815 0.07267 2.00856 A3 1.87170 -0.00974 -0.08340 -0.00717 -0.08809 1.78361 A4 1.90928 -0.01009 0.04725 -0.04585 0.00467 1.91395 A5 2.07753 0.00024 0.00570 0.00174 0.00748 2.08501 A6 2.19921 -0.00216 -0.02159 -0.00623 -0.02898 2.17024 A7 2.00482 0.00195 0.01627 0.00591 0.02279 2.02761 A8 2.08911 -0.00072 -0.00567 -0.00130 -0.00677 2.08234 A9 2.15065 0.00045 0.00191 0.00337 0.00384 2.15449 A10 2.04294 0.00027 0.00401 -0.00134 0.00342 2.04636 A11 2.09963 -0.00123 0.01310 -0.01791 -0.00478 2.09485 A12 2.11350 -0.00028 -0.00710 0.00093 -0.00626 2.10724 A13 2.07005 0.00150 -0.00598 0.01698 0.01103 2.08109 A14 2.09196 0.00021 -0.00680 0.00702 0.00006 2.09201 A15 2.08888 0.00018 0.00497 -0.00278 0.00213 2.09101 A16 2.10223 -0.00039 0.00231 -0.00420 -0.00206 2.10016 A17 2.10201 -0.00048 0.00236 -0.00533 -0.00303 2.09898 A18 2.08911 0.00044 0.00586 -0.00084 0.00498 2.09409 A19 2.09194 0.00005 -0.00796 0.00619 -0.00184 2.09011 A20 2.10767 0.00015 -0.00372 0.00258 -0.00133 2.10633 A21 2.09911 -0.00114 0.01469 -0.01775 -0.00299 2.09612 A22 2.07630 0.00100 -0.01095 0.01528 0.00441 2.08071 A23 2.04351 0.00252 -0.01133 0.00470 -0.00667 2.03684 A24 1.82749 0.00022 -0.00004 0.01903 0.01801 1.84550 A25 1.78989 -0.00059 -0.01689 0.00154 -0.01418 1.77571 A26 1.95773 -0.00221 -0.00116 -0.01267 -0.01368 1.94405 A27 1.92242 0.00006 0.02290 -0.00421 0.01838 1.94080 A28 1.91231 0.00008 0.00556 -0.00723 -0.00176 1.91055 A29 2.00763 0.00438 0.03513 0.00658 0.04180 2.04943 A30 1.95586 -0.00617 -0.04828 -0.03759 -0.08716 1.86870 A31 1.89346 -0.00073 -0.00654 0.01007 0.00347 1.89693 A32 1.86644 0.00290 0.03156 0.02370 0.05634 1.92278 A33 1.91642 -0.00197 -0.02132 -0.00690 -0.02722 1.88920 A34 1.81415 0.00128 0.00653 0.00376 0.00947 1.82362 D1 -1.52987 0.01279 -0.01110 0.06856 0.06048 -1.46940 D2 0.55396 -0.00394 0.04685 0.00386 0.04947 0.60343 D3 -0.30666 -0.00046 -0.04042 -0.02515 -0.06603 -0.37270 D4 1.87359 -0.00147 -0.04981 -0.02324 -0.07404 1.79955 D5 -2.41286 -0.00153 -0.05038 -0.02363 -0.07511 -2.48797 D6 -0.49564 0.00371 -0.03547 0.01249 -0.02033 -0.51597 D7 1.64108 0.00604 -0.00314 0.01911 0.01493 1.65601 D8 -2.64922 0.00376 -0.02749 0.00903 -0.01728 -2.66650 D9 1.60519 -0.00461 0.04291 -0.02748 0.01741 1.62260 D10 -2.54127 -0.00228 0.07524 -0.02086 0.05267 -2.48860 D11 -0.54839 -0.00455 0.05089 -0.03095 0.02046 -0.52793 D12 0.03480 -0.00026 0.00113 -0.00531 -0.00456 0.03024 D13 -3.14148 0.00006 0.00878 0.02041 0.02793 -3.11355 D14 -3.04230 -0.00093 -0.00666 -0.03393 -0.04050 -3.08280 D15 0.06460 -0.00060 0.00100 -0.00821 -0.00800 0.05660 D16 3.12596 -0.00007 -0.00847 -0.00074 -0.00928 3.11667 D17 -0.01493 0.00003 -0.00418 -0.00305 -0.00694 -0.02187 D18 -0.07313 0.00039 -0.00309 0.02435 0.02194 -0.05119 D19 3.06917 0.00048 0.00120 0.02204 0.02429 3.09345 D20 -0.05328 -0.00032 -0.00320 0.02619 0.02122 -0.03206 D21 -2.16660 -0.00074 0.00690 0.00711 0.01329 -2.15331 D22 1.98163 0.00064 -0.01522 0.02815 0.01203 1.99367 D23 -3.13273 -0.00092 -0.01039 -0.00128 -0.01322 3.13723 D24 1.03714 -0.00134 -0.00030 -0.02035 -0.02116 1.01598 D25 -1.09782 0.00004 -0.02242 0.00069 -0.02241 -1.12023 D26 -0.03755 0.00040 0.00192 0.01434 0.01647 -0.02108 D27 3.12064 0.00011 0.00089 0.00614 0.00691 3.12755 D28 3.13662 0.00008 -0.00523 -0.00991 -0.01406 3.12256 D29 0.01163 -0.00020 -0.00626 -0.01811 -0.02362 -0.01199 D30 0.24569 -0.00040 0.03347 -0.01134 0.02296 0.26865 D31 -1.93839 0.00231 0.04850 0.01459 0.06243 -1.87597 D32 2.38702 0.00027 0.03423 0.00133 0.03609 2.42311 D33 -2.92973 -0.00010 0.04070 0.01374 0.05464 -2.87509 D34 1.16937 0.00261 0.05573 0.03967 0.09411 1.26348 D35 -0.78840 0.00057 0.04146 0.02642 0.06777 -0.72063 D36 -3.12754 -0.00024 -0.01433 0.00073 -0.01365 -3.14119 D37 -0.00309 0.00008 0.00399 0.00265 0.00670 0.00360 D38 0.01474 -0.00014 -0.01005 -0.00152 -0.01132 0.00342 D39 3.13919 0.00018 0.00827 0.00040 0.00903 -3.13497 D40 3.12564 0.00032 0.01091 0.00701 0.01789 -3.13965 D41 0.00093 0.00005 -0.00105 0.00629 0.00501 0.00594 D42 -0.03320 0.00065 0.02911 0.00905 0.03836 0.00516 D43 3.12527 0.00037 0.01715 0.00833 0.02548 -3.13244 D44 0.01939 -0.00026 -0.00185 -0.01473 -0.01654 0.00285 D45 -3.13859 0.00000 -0.00057 -0.00694 -0.00713 3.13746 D46 -3.10542 -0.00053 -0.01393 -0.01533 -0.02934 -3.13476 D47 0.01978 -0.00027 -0.01265 -0.00754 -0.01993 -0.00015 Item Value Threshold Converged? Maximum Force 0.065376 0.000450 NO RMS Force 0.007391 0.000300 NO Maximum Displacement 0.174113 0.001800 NO RMS Displacement 0.035204 0.001200 NO Predicted change in Energy=-7.932187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.453647 2.273701 -0.144282 2 16 0 -1.427173 1.085922 0.410730 3 8 0 -1.163743 1.115958 1.853849 4 6 0 -4.510204 0.878710 -0.065738 5 6 0 -3.797699 -0.325297 -0.035082 6 6 0 -5.919708 0.850698 -0.058614 7 1 0 -6.483536 1.782972 -0.058784 8 6 0 -6.605256 -0.356254 -0.047697 9 1 0 -7.693194 -0.361301 -0.042683 10 6 0 -5.892311 -1.561818 -0.039302 11 1 0 -6.422235 -2.512361 -0.032545 12 6 0 -4.504897 -1.546879 -0.034778 13 1 0 -3.963538 -2.490908 -0.024339 14 6 0 -3.877569 2.231973 -0.141909 15 6 0 -2.311189 -0.398346 -0.004863 16 1 0 -4.196976 2.877413 0.706046 17 1 0 -4.120874 2.737002 -1.105299 18 1 0 -1.924240 -0.744175 -0.988447 19 1 0 -2.015292 -1.202967 0.710185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.665084 0.000000 3 O 2.645137 1.467273 0.000000 4 C 2.486282 3.126506 3.865217 0.000000 5 C 2.928001 2.794580 3.547252 1.399370 0.000000 6 C 3.747780 4.523105 5.132941 1.409800 2.426199 7 H 4.060559 5.125732 5.692387 2.170663 3.414539 8 C 4.915471 5.394680 5.949231 2.432016 2.807756 9 H 5.865698 6.446941 6.957935 3.416077 3.895669 10 C 5.152343 5.210615 5.754464 2.804834 2.432366 11 H 6.218406 6.172097 6.661450 3.893113 3.416350 12 C 4.337793 4.074617 4.671287 2.425792 1.411521 13 H 4.999566 4.406376 4.937198 3.413925 2.171979 14 C 1.424535 2.761029 3.548717 1.495778 2.560746 15 C 2.679472 1.776867 2.657923 2.543668 1.488610 16 H 2.031433 3.311866 3.690620 2.165312 3.311501 17 H 1.979356 3.504345 4.486532 2.164604 3.259981 18 H 3.178123 2.356699 3.480962 3.189414 2.143411 19 H 3.606867 2.382136 2.722226 3.340662 2.121957 6 7 8 9 10 6 C 0.000000 7 H 1.089512 0.000000 8 C 1.388103 2.142714 0.000000 9 H 2.148127 2.461999 1.087961 0.000000 10 C 2.412749 3.396696 1.400624 2.164355 0.000000 11 H 3.400498 4.295851 2.163915 2.498499 1.088301 12 C 2.783996 3.873435 2.414387 3.401602 1.387502 13 H 3.872223 4.961615 3.396464 4.294868 2.140934 14 C 2.466818 2.645672 3.761392 4.614533 4.296809 15 C 3.818954 4.708454 4.294487 5.382265 3.765539 16 H 2.767685 2.647853 4.101773 4.824252 4.810039 17 H 2.808824 2.754549 4.105960 4.846659 4.770135 18 H 4.401361 5.295085 4.790345 5.858489 4.161130 19 H 4.478064 5.428844 4.728539 5.789108 3.965070 11 12 13 14 15 11 H 0.000000 12 C 2.146706 0.000000 13 H 2.458804 1.088287 0.000000 14 C 5.384793 3.832067 4.725127 0.000000 15 C 4.622827 2.476363 2.666355 3.064459 0.000000 16 H 5.877667 4.496443 5.422806 1.112493 3.846060 17 H 5.831198 4.432282 5.340812 1.114617 3.783692 18 H 4.926682 2.865939 2.852949 3.659177 1.112099 19 H 4.656963 2.621331 2.448260 3.999119 1.116361 16 17 18 19 16 H 0.000000 17 H 1.818372 0.000000 18 H 4.599189 4.117943 0.000000 19 H 4.627014 4.822117 1.761854 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 8 0 1.659382 1.249807 -0.441081 2 16 0 2.196980 -0.300698 -0.159256 3 8 0 2.668594 -0.556926 1.206327 4 6 0 -0.744781 0.752309 -0.048534 5 6 0 -0.577874 -0.626266 -0.221480 6 6 0 -2.028470 1.266286 0.226246 7 1 0 -2.165049 2.335396 0.385573 8 6 0 -3.129006 0.423630 0.300958 9 1 0 -4.113278 0.835570 0.513495 10 6 0 -2.965742 -0.953720 0.106026 11 1 0 -3.823738 -1.620956 0.161155 12 6 0 -1.705452 -1.472661 -0.153843 13 1 0 -1.592303 -2.545209 -0.299465 14 6 0 0.356449 1.757367 -0.168963 15 6 0 0.740706 -1.266954 -0.479989 16 1 0 0.456209 2.362977 0.758897 17 1 0 0.190697 2.434643 -1.038558 18 1 0 0.800992 -1.607202 -1.537043 19 1 0 0.796011 -2.207037 0.119551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1869303 0.7058322 0.5795526 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 340.6492920863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006196 0.000220 -0.005136 Ang= -0.92 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) = -0.723507050953E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9979 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 8 0.000352108 -0.001723131 -0.001247107 2 16 0.018202087 0.019024914 0.006424355 3 8 -0.008973381 -0.002066088 -0.006822703 4 6 -0.001874531 -0.000998724 -0.001476935 5 6 0.000904916 0.000261184 -0.000496215 6 6 0.001047323 0.001615784 0.000207148 7 1 0.000643862 0.000843184 -0.000340653 8 6 -0.002760117 -0.001054596 0.000510279 9 1 -0.000591816 -0.000796929 -0.000033301 10 6 -0.002745713 -0.001744565 -0.000248231 11 1 -0.001096816 -0.000218947 -0.000137487 12 6 0.002068016 0.000103346 0.000903932 13 1 0.001193140 0.000082394 0.000067282 14 6 0.003439616 0.003625904 0.003286542 15 6 -0.008813108 -0.016765786 -0.000217448 16 1 -0.000346973 -0.000490481 -0.000295587 17 1 -0.001255380 -0.000070670 0.000720724 18 1 -0.000996281 0.000529166 -0.001100463 19 1 0.001603046 -0.000155958 0.000295868 ------------------------------------------------------------------- Cartesian Forces: Max 0.019024914 RMS 0.004801454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017306526 RMS 0.002504196 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.42D-03 DEPred=-7.93D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 2.4000D+00 1.0390D+00 Trust test= 1.06D+00 RLast= 3.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01789 0.01816 0.01823 0.02012 0.02019 Eigenvalues --- 0.02120 0.02155 0.02198 0.02285 0.02392 Eigenvalues --- 0.04638 0.05587 0.06711 0.07812 0.08200 Eigenvalues --- 0.08851 0.12173 0.12628 0.12924 0.13195 Eigenvalues --- 0.15996 0.16000 0.16009 0.16142 0.21607 Eigenvalues --- 0.22000 0.22603 0.22922 0.24166 0.24691 Eigenvalues --- 0.32784 0.37190 0.37222 0.37230 0.37231 Eigenvalues --- 0.37231 0.37244 0.37347 0.37498 0.39579 Eigenvalues --- 0.39945 0.40440 0.42050 0.44196 0.48321 Eigenvalues --- 0.49029 0.51324 0.54992 0.58202 0.66333 Eigenvalues --- 1.17572 RFO step: Lambda=-2.19836235D-03 EMin= 1.78924290D-02 Quartic linear search produced a step of 0.07533. Iteration 1 RMS(Cart)= 0.01896500 RMS(Int)= 0.00053849 Iteration 2 RMS(Cart)= 0.00048043 RMS(Int)= 0.00010762 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14655 -0.00140 0.00039 0.00144 0.00185 3.14840 R2 2.69198 0.00056 -0.00135 0.00293 0.00157 2.69355 R3 2.77274 -0.00836 -0.01173 -0.00430 -0.01603 2.75672 R4 3.35779 0.01731 0.00294 0.02231 0.02529 3.38308 R5 2.64443 0.00151 -0.00014 0.00862 0.00846 2.65288 R6 2.66414 0.00099 -0.00042 0.00348 0.00307 2.66720 R7 2.82661 0.00372 -0.00083 0.01279 0.01192 2.83853 R8 2.66739 0.00113 -0.00004 0.00497 0.00493 2.67232 R9 2.81307 0.00087 -0.00193 0.00922 0.00730 2.82037 R10 2.05888 0.00039 -0.00070 0.00108 0.00038 2.05926 R11 2.62313 0.00398 -0.00164 0.00869 0.00705 2.63018 R12 2.05595 0.00060 -0.00036 0.00163 0.00127 2.05722 R13 2.64680 0.00138 0.00023 0.00469 0.00492 2.65171 R14 2.05659 0.00072 -0.00032 0.00203 0.00172 2.05831 R15 2.62200 0.00453 -0.00180 0.00975 0.00794 2.62994 R16 2.05656 0.00052 -0.00061 0.00151 0.00089 2.05746 R17 2.10231 -0.00041 0.00006 -0.00056 -0.00050 2.10181 R18 2.10632 -0.00038 -0.00002 -0.00054 -0.00056 2.10577 R19 2.10156 0.00046 -0.00071 0.00321 0.00250 2.10407 R20 2.10962 0.00073 -0.00032 0.00422 0.00390 2.11352 A1 2.20775 -0.00073 0.00416 -0.00833 -0.00427 2.20349 A2 2.00856 -0.00118 0.00547 -0.02761 -0.02293 1.98563 A3 1.78361 0.00074 -0.00664 0.00760 0.00084 1.78446 A4 1.91395 -0.00755 0.00035 -0.04076 -0.04075 1.87320 A5 2.08501 -0.00010 0.00056 -0.00056 0.00000 2.08501 A6 2.17024 0.00097 -0.00218 0.00121 -0.00114 2.16910 A7 2.02761 -0.00085 0.00172 -0.00025 0.00144 2.02905 A8 2.08234 0.00002 -0.00051 -0.00232 -0.00286 2.07947 A9 2.15449 -0.00008 0.00029 0.00133 0.00152 2.15601 A10 2.04636 0.00006 0.00026 0.00102 0.00121 2.04757 A11 2.09485 -0.00146 -0.00036 -0.00786 -0.00822 2.08663 A12 2.10724 0.00089 -0.00047 0.00328 0.00282 2.11006 A13 2.08109 0.00058 0.00083 0.00458 0.00540 2.08649 A14 2.09201 0.00115 0.00000 0.00617 0.00617 2.09818 A15 2.09101 -0.00068 0.00016 -0.00186 -0.00172 2.08929 A16 2.10016 -0.00048 -0.00016 -0.00430 -0.00446 2.09571 A17 2.09898 -0.00050 -0.00023 -0.00477 -0.00499 2.09399 A18 2.09409 -0.00076 0.00038 -0.00167 -0.00130 2.09279 A19 2.09011 0.00126 -0.00014 0.00643 0.00629 2.09640 A20 2.10633 0.00064 -0.00010 0.00328 0.00317 2.10951 A21 2.09612 -0.00143 -0.00022 -0.00830 -0.00853 2.08759 A22 2.08071 0.00079 0.00033 0.00504 0.00537 2.08608 A23 2.03684 0.00219 -0.00050 0.00252 0.00193 2.03877 A24 1.84550 -0.00036 0.00136 0.00448 0.00583 1.85133 A25 1.77571 0.00038 -0.00107 0.00600 0.00501 1.78072 A26 1.94405 -0.00118 -0.00103 -0.00300 -0.00399 1.94007 A27 1.94080 -0.00092 0.00138 -0.00621 -0.00487 1.93593 A28 1.91055 -0.00002 -0.00013 -0.00303 -0.00320 1.90735 A29 2.04943 -0.00227 0.00315 -0.00760 -0.00434 2.04509 A30 1.86870 0.00044 -0.00657 0.00489 -0.00169 1.86701 A31 1.89693 0.00038 0.00026 -0.00606 -0.00589 1.89104 A32 1.92278 0.00039 0.00424 0.00171 0.00594 1.92872 A33 1.88920 0.00125 -0.00205 0.00502 0.00297 1.89217 A34 1.82362 0.00004 0.00071 0.00309 0.00375 1.82738 D1 -1.46940 0.00754 0.00456 0.07240 0.07691 -1.39249 D2 0.60343 -0.00174 0.00373 0.01400 0.01776 0.62119 D3 -0.37270 0.00031 -0.00497 -0.02611 -0.03119 -0.40389 D4 1.79955 -0.00002 -0.00558 -0.02472 -0.03039 1.76916 D5 -2.48797 -0.00001 -0.00566 -0.02403 -0.02977 -2.51774 D6 -0.51597 0.00136 -0.00153 0.00313 0.00156 -0.51441 D7 1.65601 0.00060 0.00112 0.00399 0.00494 1.66095 D8 -2.66650 0.00105 -0.00130 0.00711 0.00568 -2.66082 D9 1.62260 -0.00326 0.00131 -0.04456 -0.04295 1.57965 D10 -2.48860 -0.00402 0.00397 -0.04370 -0.03957 -2.52818 D11 -0.52793 -0.00357 0.00154 -0.04059 -0.03883 -0.56676 D12 0.03024 -0.00043 -0.00034 -0.00710 -0.00742 0.02282 D13 -3.11355 -0.00001 0.00210 0.01051 0.01256 -3.10098 D14 -3.08280 -0.00124 -0.00305 -0.02491 -0.02786 -3.11066 D15 0.05660 -0.00082 -0.00060 -0.00730 -0.00788 0.04872 D16 3.11667 0.00005 -0.00070 0.00337 0.00265 3.11933 D17 -0.02187 0.00014 -0.00052 0.00177 0.00125 -0.02062 D18 -0.05119 0.00083 0.00165 0.01977 0.02144 -0.02974 D19 3.09345 0.00092 0.00183 0.01818 0.02005 3.11350 D20 -0.03206 0.00023 0.00160 0.02347 0.02499 -0.00707 D21 -2.15331 0.00001 0.00100 0.01794 0.01890 -2.13441 D22 1.99367 0.00152 0.00091 0.02838 0.02920 2.02286 D23 3.13723 -0.00057 -0.00100 0.00620 0.00517 -3.14079 D24 1.01598 -0.00079 -0.00159 0.00067 -0.00092 1.01506 D25 -1.12023 0.00072 -0.00169 0.01110 0.00937 -1.11085 D26 -0.02108 0.00049 0.00124 0.01005 0.01127 -0.00981 D27 3.12755 0.00023 0.00052 0.00711 0.00762 3.13517 D28 3.12256 0.00010 -0.00106 -0.00647 -0.00747 3.11509 D29 -0.01199 -0.00016 -0.00178 -0.00941 -0.01113 -0.02312 D30 0.26865 -0.00115 0.00173 -0.00852 -0.00667 0.26198 D31 -1.87597 -0.00033 0.00470 -0.01078 -0.00606 -1.88203 D32 2.42311 -0.00126 0.00272 -0.01807 -0.01530 2.40781 D33 -2.87509 -0.00074 0.00412 0.00875 0.01296 -2.86213 D34 1.26348 0.00008 0.00709 0.00648 0.01357 1.27705 D35 -0.72063 -0.00085 0.00511 -0.00081 0.00434 -0.71630 D36 -3.14119 0.00002 -0.00103 0.00059 -0.00045 3.14155 D37 0.00360 0.00008 0.00050 0.00071 0.00121 0.00482 D38 0.00342 0.00011 -0.00085 -0.00097 -0.00183 0.00160 D39 -3.13497 0.00017 0.00068 -0.00085 -0.00016 -3.13513 D40 -3.13965 -0.00003 0.00135 0.00131 0.00266 -3.13699 D41 0.00594 -0.00002 0.00038 0.00220 0.00257 0.00851 D42 0.00516 0.00002 0.00289 0.00141 0.00430 0.00946 D43 -3.13244 0.00004 0.00192 0.00231 0.00421 -3.12823 D44 0.00285 -0.00027 -0.00125 -0.00759 -0.00884 -0.00599 D45 3.13746 -0.00002 -0.00054 -0.00474 -0.00524 3.13222 D46 -3.13476 -0.00025 -0.00221 -0.00668 -0.00891 3.13952 D47 -0.00015 -0.00001 -0.00150 -0.00382 -0.00531 -0.00546 Item Value Threshold Converged? Maximum Force 0.017307 0.000450 NO RMS Force 0.002504 0.000300 NO Maximum Displacement 0.147800 0.001800 NO RMS Displacement 0.019021 0.001200 NO Predicted change in Energy=-1.175949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.444516 2.279793 -0.157848 2 16 0 -1.416933 1.094763 0.403884 3 8 0 -1.241956 1.106370 1.852097 4 6 0 -4.506489 0.879183 -0.080234 5 6 0 -3.791805 -0.328762 -0.050619 6 6 0 -5.917546 0.851526 -0.063720 7 1 0 -6.473588 1.788697 -0.065562 8 6 0 -6.608531 -0.356495 -0.043146 9 1 0 -7.697058 -0.364892 -0.030497 10 6 0 -5.895814 -1.565201 -0.032835 11 1 0 -6.432135 -2.513145 -0.021075 12 6 0 -4.504189 -1.550220 -0.032947 13 1 0 -3.957503 -2.491627 -0.016037 14 6 0 -3.869152 2.238057 -0.139615 15 6 0 -2.301690 -0.404350 -0.014267 16 1 0 -4.184664 2.867416 0.721439 17 1 0 -4.128880 2.758161 -1.090272 18 1 0 -1.904808 -0.753357 -0.994264 19 1 0 -2.006026 -1.201874 0.711966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.666063 0.000000 3 O 2.619724 1.458792 0.000000 4 C 2.493886 3.134677 3.800355 0.000000 5 C 2.937898 2.805889 3.490224 1.403846 0.000000 6 C 3.756427 4.531372 5.059293 1.411424 2.431466 7 H 4.059940 5.125590 5.613641 2.167235 3.416989 8 C 4.929726 5.409129 5.876398 2.438618 2.816873 9 H 5.882157 6.462139 6.883104 3.424897 3.905472 10 C 5.168275 5.227476 5.687588 2.812025 2.440482 11 H 6.236350 6.192725 6.599062 3.901218 3.426915 12 C 4.350500 4.088754 4.610101 2.429864 1.414130 13 H 5.007564 4.415091 4.879520 3.415826 2.169479 14 C 1.425364 2.759691 3.485656 1.502087 2.569526 15 C 2.691772 1.790247 2.624620 2.552048 1.492474 16 H 2.036311 3.302041 3.610984 2.167792 3.311490 17 H 1.983768 3.514834 4.440753 2.166408 3.274690 18 H 3.192315 2.368203 3.464062 3.204588 2.152093 19 H 3.615364 2.390918 2.685460 3.348238 2.129054 6 7 8 9 10 6 C 0.000000 7 H 1.089713 0.000000 8 C 1.391833 2.149549 0.000000 9 H 2.155792 2.477106 1.088632 0.000000 10 C 2.417022 3.403457 1.403225 2.164538 0.000000 11 H 3.404061 4.302271 2.163964 2.493012 1.089209 12 C 2.786917 3.876591 2.419367 3.405791 1.391706 13 H 3.875657 4.965310 3.404038 4.302032 2.148394 14 C 2.474701 2.643954 3.774282 4.630347 4.310863 15 C 3.828065 4.713472 4.307204 5.395536 3.776990 16 H 2.771852 2.649939 4.105280 4.832197 4.810931 17 H 2.808628 2.736338 4.116580 4.858855 4.788704 18 H 4.420817 5.310205 4.815303 5.884718 4.184683 19 H 4.485324 5.432051 4.740034 5.799969 3.977083 11 12 13 14 15 11 H 0.000000 12 C 2.155073 0.000000 13 H 2.474730 1.088760 0.000000 14 C 5.399709 3.842616 4.732124 0.000000 15 C 4.637633 2.482815 2.664292 3.074893 0.000000 16 H 5.878170 4.492961 5.414316 1.112229 3.845947 17 H 5.851054 4.452072 5.361309 1.114323 3.807609 18 H 4.953851 2.883731 2.862179 3.679352 1.113424 19 H 4.674101 2.630031 2.449840 4.003694 1.118427 16 17 18 19 16 H 0.000000 17 H 1.815859 0.000000 18 H 4.609921 4.157701 0.000000 19 H 4.615807 4.841122 1.767097 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 8 0 1.678194 1.242940 -0.447418 2 16 0 2.210349 -0.308629 -0.155512 3 8 0 2.589185 -0.548878 1.232593 4 6 0 -0.737076 0.754577 -0.063435 5 6 0 -0.575995 -0.629276 -0.236023 6 6 0 -2.019118 1.274784 0.215617 7 1 0 -2.142345 2.346367 0.370536 8 6 0 -3.127886 0.437455 0.297557 9 1 0 -4.111671 0.850580 0.513462 10 6 0 -2.971771 -0.943890 0.106364 11 1 0 -3.837160 -1.602684 0.165258 12 6 0 -1.709938 -1.470201 -0.153672 13 1 0 -1.594617 -2.543925 -0.292299 14 6 0 0.378463 1.755346 -0.164924 15 6 0 0.743550 -1.281095 -0.483832 16 1 0 0.476714 2.343572 0.773899 17 1 0 0.212368 2.451049 -1.019398 18 1 0 0.814289 -1.629926 -1.538833 19 1 0 0.796426 -2.215663 0.128268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1730375 0.7082815 0.5816867 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 340.6460143695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001671 0.002408 0.002160 Ang= 0.42 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) = -0.739829864304E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9978 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 8 -0.000388689 -0.001682888 -0.002848973 2 16 0.008300806 0.012676465 0.001189716 3 8 -0.003782755 -0.000123139 0.001923360 4 6 0.000278509 -0.002257718 -0.000416515 5 6 -0.000323775 0.001435573 0.001064648 6 6 0.002130362 -0.000742852 -0.000289175 7 1 0.000068303 0.000108692 -0.000205805 8 6 0.001092110 -0.000625208 0.000326852 9 1 0.000195195 -0.000109914 -0.000098935 10 6 -0.000031401 0.001276436 -0.000224085 11 1 0.000004047 0.000220835 0.000056793 12 6 0.000391979 0.002468032 -0.000188296 13 1 0.000208929 0.000118661 0.000045611 14 6 0.001445322 -0.000284912 0.002639888 15 6 -0.008040721 -0.013441111 -0.003018967 16 1 0.000225363 -0.000730866 -0.000107610 17 1 -0.000472897 -0.000125473 0.000681243 18 1 -0.002106000 0.000594763 0.000181896 19 1 0.000805314 0.001224624 -0.000711645 ------------------------------------------------------------------- Cartesian Forces: Max 0.013441111 RMS 0.003123721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012220876 RMS 0.001624572 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.63D-03 DEPred=-1.18D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.4000D+00 4.5832D-01 Trust test= 1.39D+00 RLast= 1.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01656 0.01819 0.01849 0.02008 0.02031 Eigenvalues --- 0.02121 0.02154 0.02173 0.02201 0.02290 Eigenvalues --- 0.04026 0.05232 0.06456 0.07641 0.07860 Eigenvalues --- 0.08184 0.12139 0.12617 0.13075 0.13517 Eigenvalues --- 0.16000 0.16002 0.16008 0.16239 0.21698 Eigenvalues --- 0.22000 0.22618 0.23508 0.24130 0.24696 Eigenvalues --- 0.33530 0.37015 0.37196 0.37230 0.37230 Eigenvalues --- 0.37231 0.37245 0.37328 0.37619 0.39444 Eigenvalues --- 0.39910 0.40115 0.41928 0.44264 0.46786 Eigenvalues --- 0.48451 0.49649 0.54008 0.57296 0.78861 Eigenvalues --- 1.14673 RFO step: Lambda=-1.05446316D-03 EMin= 1.65620553D-02 Quartic linear search produced a step of 0.70336. Iteration 1 RMS(Cart)= 0.02476501 RMS(Int)= 0.00082882 Iteration 2 RMS(Cart)= 0.00074060 RMS(Int)= 0.00020575 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00020575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14840 -0.00200 0.00130 0.00199 0.00320 3.15160 R2 2.69355 -0.00165 0.00110 -0.00428 -0.00332 2.69023 R3 2.75672 0.00145 -0.01127 0.00332 -0.00795 2.74877 R4 3.38308 0.01222 0.01778 0.02152 0.03944 3.42252 R5 2.65288 -0.00337 0.00595 -0.00765 -0.00169 2.65120 R6 2.66720 -0.00241 0.00216 -0.00805 -0.00590 2.66130 R7 2.83853 -0.00096 0.00839 -0.00287 0.00540 2.84394 R8 2.67232 -0.00282 0.00347 -0.00845 -0.00499 2.66733 R9 2.82037 -0.00349 0.00513 -0.00772 -0.00244 2.81793 R10 2.05926 0.00006 0.00027 -0.00036 -0.00009 2.05917 R11 2.63018 -0.00101 0.00496 -0.00587 -0.00091 2.62927 R12 2.05722 -0.00020 0.00089 -0.00159 -0.00070 2.05652 R13 2.65171 -0.00210 0.00346 -0.00717 -0.00370 2.64801 R14 2.05831 -0.00019 0.00121 -0.00163 -0.00043 2.05788 R15 2.62994 -0.00106 0.00559 -0.00671 -0.00111 2.62883 R16 2.05746 0.00000 0.00063 -0.00060 0.00003 2.05749 R17 2.10181 -0.00056 -0.00035 -0.00144 -0.00179 2.10001 R18 2.10577 -0.00053 -0.00039 -0.00133 -0.00172 2.10404 R19 2.10407 -0.00110 0.00176 -0.00380 -0.00204 2.10202 R20 2.11352 -0.00112 0.00275 -0.00325 -0.00051 2.11301 A1 2.20349 -0.00157 -0.00300 -0.01305 -0.01649 2.18700 A2 1.98563 -0.00077 -0.01613 -0.01201 -0.02927 1.95636 A3 1.78446 -0.00020 0.00059 -0.00183 -0.00186 1.78260 A4 1.87320 -0.00257 -0.02866 -0.00978 -0.03930 1.83391 A5 2.08501 -0.00001 0.00000 0.00027 0.00032 2.08533 A6 2.16910 0.00154 -0.00080 0.00353 0.00239 2.17149 A7 2.02905 -0.00152 0.00101 -0.00381 -0.00269 2.02635 A8 2.07947 0.00041 -0.00201 0.00048 -0.00160 2.07788 A9 2.15601 0.00044 0.00107 0.00257 0.00359 2.15960 A10 2.04757 -0.00085 0.00085 -0.00297 -0.00215 2.04542 A11 2.08663 -0.00024 -0.00578 0.00096 -0.00481 2.08182 A12 2.11006 0.00024 0.00198 -0.00040 0.00155 2.11161 A13 2.08649 0.00000 0.00380 -0.00055 0.00326 2.08975 A14 2.09818 0.00031 0.00434 -0.00046 0.00388 2.10206 A15 2.08929 -0.00039 -0.00121 -0.00007 -0.00128 2.08801 A16 2.09571 0.00008 -0.00314 0.00054 -0.00259 2.09311 A17 2.09399 0.00011 -0.00351 0.00086 -0.00265 2.09134 A18 2.09279 -0.00043 -0.00092 -0.00018 -0.00109 2.09170 A19 2.09640 0.00033 0.00443 -0.00068 0.00374 2.10014 A20 2.10951 0.00020 0.00223 -0.00006 0.00216 2.11167 A21 2.08759 -0.00034 -0.00600 0.00022 -0.00577 2.08182 A22 2.08608 0.00015 0.00378 -0.00017 0.00361 2.08969 A23 2.03877 0.00169 0.00136 0.00113 0.00194 2.04071 A24 1.85133 -0.00050 0.00410 0.00193 0.00630 1.85762 A25 1.78072 -0.00007 0.00352 -0.00015 0.00347 1.78418 A26 1.94007 -0.00051 -0.00280 -0.00109 -0.00377 1.93630 A27 1.93593 -0.00079 -0.00342 -0.00273 -0.00608 1.92985 A28 1.90735 0.00020 -0.00225 0.00120 -0.00114 1.90621 A29 2.04509 -0.00212 -0.00306 -0.00878 -0.01182 2.03327 A30 1.86701 0.00130 -0.00119 0.00863 0.00755 1.87456 A31 1.89104 0.00010 -0.00414 -0.00675 -0.01101 1.88003 A32 1.92872 -0.00014 0.00418 -0.00214 0.00203 1.93075 A33 1.89217 0.00095 0.00209 0.00507 0.00700 1.89917 A34 1.82738 0.00013 0.00264 0.00536 0.00799 1.83537 D1 -1.39249 0.00334 0.05410 0.05244 0.10608 -1.28640 D2 0.62119 -0.00016 0.01249 0.03441 0.04693 0.66813 D3 -0.40389 -0.00071 -0.02194 -0.04011 -0.06210 -0.46599 D4 1.76916 -0.00061 -0.02138 -0.03919 -0.06059 1.70857 D5 -2.51774 -0.00061 -0.02094 -0.03723 -0.05808 -2.57581 D6 -0.51441 -0.00011 0.00110 -0.01454 -0.01374 -0.52815 D7 1.66095 -0.00074 0.00347 -0.01657 -0.01335 1.64760 D8 -2.66082 0.00008 0.00400 -0.00935 -0.00569 -2.66651 D9 1.57965 -0.00219 -0.03021 -0.03324 -0.06316 1.51649 D10 -2.52818 -0.00282 -0.02783 -0.03526 -0.06277 -2.59095 D11 -0.56676 -0.00199 -0.02731 -0.02805 -0.05511 -0.62187 D12 0.02282 -0.00021 -0.00522 -0.00075 -0.00588 0.01694 D13 -3.10098 -0.00019 0.00883 -0.00614 0.00282 -3.09816 D14 -3.11066 -0.00040 -0.01959 0.00160 -0.01788 -3.12854 D15 0.04872 -0.00038 -0.00554 -0.00379 -0.00917 0.03955 D16 3.11933 0.00011 0.00187 0.00552 0.00737 3.12670 D17 -0.02062 0.00015 0.00088 0.00295 0.00379 -0.01683 D18 -0.02974 0.00030 0.01508 0.00340 0.01841 -0.01133 D19 3.11350 0.00033 0.01410 0.00082 0.01483 3.12833 D20 -0.00707 0.00020 0.01758 0.02204 0.03976 0.03269 D21 -2.13441 0.00001 0.01330 0.01946 0.03286 -2.10155 D22 2.02286 0.00065 0.02054 0.02056 0.04103 2.06389 D23 -3.14079 0.00001 0.00363 0.02430 0.02813 -3.11266 D24 1.01506 -0.00018 -0.00065 0.02172 0.02122 1.03628 D25 -1.11085 0.00046 0.00659 0.02282 0.02939 -1.08146 D26 -0.00981 0.00016 0.00793 -0.00157 0.00631 -0.00351 D27 3.13517 0.00009 0.00536 0.00035 0.00569 3.14086 D28 3.11509 0.00015 -0.00526 0.00354 -0.00178 3.11331 D29 -0.02312 0.00007 -0.00783 0.00546 -0.00239 -0.02550 D30 0.26198 -0.00027 -0.00469 0.00079 -0.00375 0.25823 D31 -1.88203 -0.00029 -0.00427 -0.00237 -0.00660 -1.88863 D32 2.40781 -0.00090 -0.01076 -0.01047 -0.02125 2.38656 D33 -2.86213 -0.00026 0.00912 -0.00454 0.00480 -2.85733 D34 1.27705 -0.00027 0.00955 -0.00770 0.00195 1.27900 D35 -0.71630 -0.00088 0.00305 -0.01580 -0.01270 -0.72899 D36 3.14155 0.00001 -0.00032 0.00063 0.00032 -3.14132 D37 0.00482 -0.00002 0.00085 -0.00279 -0.00195 0.00286 D38 0.00160 0.00004 -0.00128 -0.00195 -0.00327 -0.00167 D39 -3.13513 0.00001 -0.00011 -0.00537 -0.00554 -3.14067 D40 -3.13699 -0.00004 0.00187 0.00043 0.00231 -3.13468 D41 0.00851 -0.00004 0.00181 0.00044 0.00226 0.01077 D42 0.00946 -0.00007 0.00303 -0.00298 0.00003 0.00949 D43 -3.12823 -0.00006 0.00296 -0.00297 -0.00002 -3.12825 D44 -0.00599 -0.00004 -0.00622 0.00174 -0.00448 -0.01047 D45 3.13222 0.00004 -0.00369 -0.00018 -0.00389 3.12833 D46 3.13952 -0.00004 -0.00626 0.00175 -0.00451 3.13500 D47 -0.00546 0.00004 -0.00373 -0.00017 -0.00392 -0.00938 Item Value Threshold Converged? Maximum Force 0.012221 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.196113 0.001800 NO RMS Displacement 0.024928 0.001200 NO Predicted change in Energy=-8.963103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.438381 2.281909 -0.192215 2 16 0 -1.412572 1.106015 0.396346 3 8 0 -1.345734 1.115718 1.849361 4 6 0 -4.498223 0.875574 -0.087167 5 6 0 -3.786365 -0.333052 -0.059606 6 6 0 -5.906160 0.851301 -0.066359 7 1 0 -6.455552 1.792303 -0.073722 8 6 0 -6.601483 -0.353534 -0.038957 9 1 0 -7.689602 -0.361906 -0.023280 10 6 0 -5.892860 -1.562373 -0.028412 11 1 0 -6.433992 -2.507274 -0.013500 12 6 0 -4.501809 -1.549483 -0.032383 13 1 0 -3.953071 -2.489636 -0.011640 14 6 0 -3.860108 2.237736 -0.133923 15 6 0 -2.297960 -0.416908 -0.024313 16 1 0 -4.157698 2.846214 0.747064 17 1 0 -4.151059 2.774325 -1.065107 18 1 0 -1.902316 -0.772792 -1.001104 19 1 0 -1.998337 -1.200093 0.715363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.667757 0.000000 3 O 2.592665 1.454584 0.000000 4 C 2.496350 3.131793 3.707559 0.000000 5 C 2.944940 2.813129 3.420492 1.402954 0.000000 6 C 3.753395 4.524522 4.953522 1.408299 2.428223 7 H 4.048632 5.111125 5.501477 2.161414 3.412022 8 C 4.929551 5.407825 5.774716 2.436541 2.815269 9 H 5.881635 6.460029 6.777523 3.423498 3.903513 10 C 5.170954 5.231987 5.601300 2.809279 2.439165 11 H 6.239641 6.199878 6.518181 3.898242 3.426265 12 C 4.354636 4.096201 4.539280 2.425679 1.411491 13 H 5.009445 4.421458 4.822873 3.409917 2.163549 14 C 1.423607 2.748164 3.393290 1.504946 2.572919 15 C 2.707678 1.811120 2.601217 2.552571 1.491183 16 H 2.038808 3.269100 3.480922 2.166869 3.300960 17 H 1.984359 3.523977 4.372065 2.163826 3.286309 18 H 3.205131 2.392201 3.464304 3.207978 2.151611 19 H 3.625145 2.400630 2.659854 3.346921 2.132928 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.391349 2.151074 0.000000 9 H 2.157405 2.483151 1.088264 0.000000 10 C 2.414009 3.401841 1.401267 2.160886 0.000000 11 H 3.400210 4.300053 2.160393 2.485811 1.088983 12 C 2.781568 3.871221 2.416396 3.401830 1.391117 13 H 3.870324 4.959966 3.402612 4.299888 2.150089 14 C 2.472467 2.634078 3.773438 4.629839 4.310922 15 C 3.824817 4.708357 4.304015 5.391923 3.772985 16 H 2.774608 2.657922 4.102231 4.833199 4.800811 17 H 2.788529 2.694048 4.103786 4.841759 4.787019 18 H 4.420655 5.307702 4.814943 5.883676 4.182584 19 H 4.482230 5.426219 4.740741 5.799884 3.981427 11 12 13 14 15 11 H 0.000000 12 C 2.156629 0.000000 13 H 2.480984 1.088775 0.000000 14 C 5.399491 3.842541 4.729867 0.000000 15 C 4.634276 2.477851 2.652500 3.082118 0.000000 16 H 5.866839 4.477511 5.393403 1.111280 3.834268 17 H 5.849183 4.459244 5.371990 1.113411 3.834213 18 H 4.951755 2.880804 2.851699 3.694351 1.112343 19 H 4.681346 2.636014 2.452028 4.000769 1.118157 16 17 18 19 16 H 0.000000 17 H 1.813608 0.000000 18 H 4.608692 4.200354 0.000000 19 H 4.586551 4.858013 1.771459 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 8 0 1.695124 1.227583 -0.475004 2 16 0 2.219458 -0.321773 -0.149453 3 8 0 2.493469 -0.520651 1.265178 4 6 0 -0.722021 0.750595 -0.072936 5 6 0 -0.574712 -0.634260 -0.242509 6 6 0 -1.996028 1.283363 0.203420 7 1 0 -2.104326 2.357897 0.348396 8 6 0 -3.113528 0.459124 0.291030 9 1 0 -4.093924 0.880371 0.504786 10 6 0 -2.971676 -0.922522 0.105334 11 1 0 -3.845272 -1.569773 0.166821 12 6 0 -1.715117 -1.461061 -0.152037 13 1 0 -1.605125 -2.536232 -0.283713 14 6 0 0.405933 1.743030 -0.160428 15 6 0 0.735324 -1.304257 -0.484454 16 1 0 0.515730 2.304540 0.792250 17 1 0 0.230380 2.462550 -0.991786 18 1 0 0.803857 -1.662837 -1.535183 19 1 0 0.789557 -2.227669 0.143753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1675338 0.7146944 0.5876643 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 341.1953591689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003998 0.002491 0.003235 Ang= 0.65 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) = -0.751448812166E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9978 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 8 0.001002784 -0.002005555 -0.004335872 2 16 -0.000583907 0.004594334 -0.002224023 3 8 0.000080498 0.001411250 0.007646821 4 6 0.002942124 -0.000028324 0.000053394 5 6 0.001315406 0.002037182 0.001990056 6 6 0.000167089 0.000677520 -0.000647859 7 1 -0.000609561 0.000006441 0.000057921 8 6 -0.000181304 -0.000273554 -0.000025327 9 1 -0.000044589 0.000330833 -0.000053412 10 6 -0.000376601 -0.000060932 -0.000086643 11 1 0.000291525 -0.000146552 0.000172493 12 6 0.000793322 0.000104848 -0.000639916 13 1 -0.000225190 -0.000402407 -0.000009961 14 6 -0.000500410 -0.001711422 0.001974095 15 6 -0.002982527 -0.006984818 -0.004067375 16 1 0.000401390 -0.000488341 0.000411826 17 1 0.000051852 0.000386622 0.000225322 18 1 -0.001946523 0.000852842 0.000802076 19 1 0.000404621 0.001700033 -0.001243615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646821 RMS 0.001982762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007651687 RMS 0.001186322 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.16D-03 DEPred=-8.96D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.4000D+00 6.6611D-01 Trust test= 1.30D+00 RLast= 2.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01188 0.01819 0.01859 0.01982 0.02029 Eigenvalues --- 0.02045 0.02125 0.02160 0.02206 0.02292 Eigenvalues --- 0.03509 0.05265 0.06513 0.07841 0.07903 Eigenvalues --- 0.08167 0.12058 0.12624 0.13078 0.14158 Eigenvalues --- 0.16000 0.16003 0.16014 0.16539 0.21763 Eigenvalues --- 0.22000 0.22648 0.24111 0.24554 0.24836 Eigenvalues --- 0.34939 0.36867 0.37223 0.37230 0.37230 Eigenvalues --- 0.37234 0.37245 0.37326 0.38987 0.39147 Eigenvalues --- 0.39798 0.40042 0.41862 0.44363 0.46374 Eigenvalues --- 0.48405 0.49619 0.53618 0.60985 0.81180 Eigenvalues --- 1.12210 RFO step: Lambda=-5.93091944D-04 EMin= 1.18797917D-02 Quartic linear search produced a step of 0.49478. Iteration 1 RMS(Cart)= 0.02095936 RMS(Int)= 0.00057788 Iteration 2 RMS(Cart)= 0.00052534 RMS(Int)= 0.00020122 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00020122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15160 -0.00195 0.00158 0.00146 0.00288 3.15449 R2 2.69023 -0.00107 -0.00164 -0.00067 -0.00254 2.68768 R3 2.74877 0.00765 -0.00393 0.00768 0.00375 2.75251 R4 3.42252 0.00487 0.01952 0.01217 0.03183 3.45435 R5 2.65120 -0.00162 -0.00083 -0.00042 -0.00119 2.65001 R6 2.66130 0.00057 -0.00292 0.00319 0.00024 2.66154 R7 2.84394 -0.00214 0.00267 -0.00197 0.00059 2.84452 R8 2.66733 0.00009 -0.00247 0.00222 -0.00026 2.66707 R9 2.81793 -0.00287 -0.00121 -0.00276 -0.00373 2.81419 R10 2.05917 0.00031 -0.00004 0.00109 0.00104 2.06021 R11 2.62927 0.00015 -0.00045 0.00265 0.00220 2.63147 R12 2.05652 0.00004 -0.00034 0.00072 0.00037 2.05690 R13 2.64801 0.00016 -0.00183 0.00291 0.00112 2.64914 R14 2.05788 -0.00002 -0.00021 0.00064 0.00042 2.05830 R15 2.62883 0.00016 -0.00055 0.00300 0.00249 2.63132 R16 2.05749 0.00023 0.00001 0.00097 0.00099 2.05847 R17 2.10001 -0.00005 -0.00089 0.00046 -0.00043 2.09958 R18 2.10404 -0.00002 -0.00085 0.00055 -0.00030 2.10374 R19 2.10202 -0.00167 -0.00101 -0.00392 -0.00493 2.09709 R20 2.11301 -0.00190 -0.00025 -0.00394 -0.00420 2.10881 A1 2.18700 -0.00125 -0.00816 -0.01141 -0.02040 2.16660 A2 1.95636 -0.00016 -0.01448 -0.00147 -0.01624 1.94012 A3 1.78260 -0.00027 -0.00092 -0.00424 -0.00607 1.77653 A4 1.83391 0.00219 -0.01944 0.00523 -0.01463 1.81928 A5 2.08533 0.00008 0.00016 0.00044 0.00069 2.08602 A6 2.17149 0.00081 0.00118 0.00119 0.00197 2.17347 A7 2.02635 -0.00089 -0.00133 -0.00161 -0.00267 2.02368 A8 2.07788 0.00037 -0.00079 0.00046 -0.00039 2.07749 A9 2.15960 0.00013 0.00177 0.00041 0.00214 2.16174 A10 2.04542 -0.00049 -0.00106 -0.00069 -0.00168 2.04375 A11 2.08182 0.00059 -0.00238 0.00246 0.00011 2.08193 A12 2.11161 -0.00010 0.00077 -0.00024 0.00046 2.11207 A13 2.08975 -0.00049 0.00161 -0.00222 -0.00057 2.08918 A14 2.10206 -0.00028 0.00192 -0.00132 0.00060 2.10266 A15 2.08801 -0.00012 -0.00063 -0.00030 -0.00093 2.08707 A16 2.09311 0.00040 -0.00128 0.00162 0.00034 2.09345 A17 2.09134 0.00041 -0.00131 0.00147 0.00015 2.09148 A18 2.09170 -0.00014 -0.00054 -0.00030 -0.00081 2.09089 A19 2.10014 -0.00027 0.00185 -0.00118 0.00066 2.10080 A20 2.11167 -0.00008 0.00107 -0.00005 0.00100 2.11267 A21 2.08182 0.00045 -0.00286 0.00153 -0.00132 2.08050 A22 2.08969 -0.00037 0.00179 -0.00148 0.00032 2.09000 A23 2.04071 0.00067 0.00096 -0.00134 -0.00129 2.03942 A24 1.85762 -0.00035 0.00311 0.00138 0.00492 1.86254 A25 1.78418 -0.00037 0.00171 -0.00131 0.00055 1.78473 A26 1.93630 0.00020 -0.00186 0.00037 -0.00134 1.93497 A27 1.92985 -0.00036 -0.00301 0.00030 -0.00245 1.92740 A28 1.90621 0.00015 -0.00056 0.00062 -0.00003 1.90619 A29 2.03327 -0.00129 -0.00585 -0.00608 -0.01208 2.02119 A30 1.87456 0.00107 0.00373 0.00441 0.00822 1.88278 A31 1.88003 -0.00030 -0.00545 -0.00682 -0.01225 1.86777 A32 1.93075 -0.00011 0.00101 -0.00076 0.00035 1.93110 A33 1.89917 0.00058 0.00346 0.00525 0.00851 1.90768 A34 1.83537 0.00018 0.00395 0.00492 0.00886 1.84423 D1 -1.28640 -0.00062 0.05249 0.03635 0.08853 -1.19788 D2 0.66813 0.00170 0.02322 0.03956 0.06256 0.73068 D3 -0.46599 -0.00161 -0.03073 -0.04194 -0.07251 -0.53850 D4 1.70857 -0.00115 -0.02998 -0.04127 -0.07116 1.63741 D5 -2.57581 -0.00127 -0.02874 -0.04063 -0.06911 -2.64493 D6 -0.52815 -0.00144 -0.00680 -0.01917 -0.02615 -0.55430 D7 1.64760 -0.00164 -0.00660 -0.02097 -0.02774 1.61986 D8 -2.66651 -0.00106 -0.00282 -0.01643 -0.01949 -2.68600 D9 1.51649 -0.00089 -0.03125 -0.02056 -0.05174 1.46475 D10 -2.59095 -0.00109 -0.03106 -0.02235 -0.05332 -2.64427 D11 -0.62187 -0.00051 -0.02727 -0.01781 -0.04507 -0.66695 D12 0.01694 0.00000 -0.00291 0.00205 -0.00080 0.01614 D13 -3.09816 -0.00021 0.00140 -0.00613 -0.00458 -3.10274 D14 -3.12854 0.00026 -0.00884 0.00689 -0.00192 -3.13046 D15 0.03955 0.00005 -0.00454 -0.00129 -0.00570 0.03385 D16 3.12670 0.00006 0.00365 0.00001 0.00364 3.13034 D17 -0.01683 0.00008 0.00188 0.00055 0.00238 -0.01445 D18 -0.01133 -0.00019 0.00911 -0.00443 0.00466 -0.00667 D19 3.12833 -0.00017 0.00734 -0.00390 0.00340 3.13173 D20 0.03269 0.00023 0.01967 0.01980 0.03970 0.07239 D21 -2.10155 0.00002 0.01626 0.01865 0.03513 -2.06642 D22 2.06389 -0.00007 0.02030 0.01742 0.03771 2.10160 D23 -3.11266 0.00049 0.01392 0.02450 0.03862 -3.07404 D24 1.03628 0.00028 0.01050 0.02334 0.03405 1.07033 D25 -1.08146 0.00019 0.01454 0.02211 0.03663 -1.04484 D26 -0.00351 -0.00009 0.00312 -0.00389 -0.00079 -0.00430 D27 3.14086 -0.00005 0.00282 -0.00243 0.00039 3.14126 D28 3.11331 0.00011 -0.00088 0.00378 0.00279 3.11611 D29 -0.02550 0.00016 -0.00118 0.00524 0.00398 -0.02152 D30 0.25823 0.00039 -0.00186 0.00279 0.00097 0.25919 D31 -1.88863 0.00003 -0.00327 0.00214 -0.00116 -1.88980 D32 2.38656 -0.00046 -0.01051 -0.00637 -0.01701 2.36955 D33 -2.85733 0.00017 0.00238 -0.00527 -0.00276 -2.86009 D34 1.27900 -0.00019 0.00097 -0.00592 -0.00490 1.27410 D35 -0.72899 -0.00068 -0.00628 -0.01443 -0.02074 -0.74974 D36 -3.14132 -0.00004 0.00016 -0.00051 -0.00034 3.14153 D37 0.00286 -0.00006 -0.00097 -0.00139 -0.00235 0.00052 D38 -0.00167 -0.00001 -0.00162 0.00003 -0.00160 -0.00327 D39 -3.14067 -0.00003 -0.00274 -0.00085 -0.00361 3.13890 D40 -3.13468 -0.00005 0.00114 -0.00162 -0.00048 -3.13517 D41 0.01077 -0.00004 0.00112 -0.00043 0.00071 0.01148 D42 0.00949 -0.00007 0.00001 -0.00249 -0.00248 0.00700 D43 -3.12825 -0.00006 -0.00001 -0.00130 -0.00129 -3.12954 D44 -0.01047 0.00011 -0.00222 0.00308 0.00085 -0.00962 D45 3.12833 0.00007 -0.00192 0.00162 -0.00035 3.12799 D46 3.13500 0.00012 -0.00223 0.00427 0.00205 3.13705 D47 -0.00938 0.00007 -0.00194 0.00281 0.00085 -0.00853 Item Value Threshold Converged? Maximum Force 0.007652 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.139037 0.001800 NO RMS Displacement 0.021122 0.001200 NO Predicted change in Energy=-4.490968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.433640 2.276183 -0.235425 2 16 0 -1.412635 1.115428 0.394419 3 8 0 -1.419309 1.143606 1.850699 4 6 0 -4.490194 0.872332 -0.086177 5 6 0 -3.781577 -0.337496 -0.059860 6 6 0 -5.898337 0.852385 -0.066347 7 1 0 -6.445239 1.795451 -0.076229 8 6 0 -6.598499 -0.350978 -0.038228 9 1 0 -7.686842 -0.356157 -0.022998 10 6 0 -5.892746 -1.562194 -0.028854 11 1 0 -6.436312 -2.505939 -0.012948 12 6 0 -4.500362 -1.551822 -0.033832 13 1 0 -3.952758 -2.493254 -0.013673 14 6 0 -3.851321 2.234603 -0.129232 15 6 0 -2.295441 -0.428099 -0.029409 16 1 0 -4.121877 2.827196 0.770806 17 1 0 -4.172925 2.786019 -1.041282 18 1 0 -1.905287 -0.786936 -1.004356 19 1 0 -1.987982 -1.196286 0.719371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.669283 0.000000 3 O 2.581377 1.456567 0.000000 4 C 2.494491 3.124330 3.640797 0.000000 5 C 2.946027 2.815891 3.379971 1.402324 0.000000 6 C 3.749655 4.516970 4.880733 1.408424 2.428277 7 H 4.043436 5.100102 5.421985 2.162047 3.412451 8 C 4.928175 5.406544 5.711902 2.437978 2.817037 9 H 5.879666 6.457977 6.711333 3.425162 3.905483 10 C 5.171192 5.236431 5.555691 2.810223 2.440877 11 H 6.240158 6.206253 6.477860 3.899417 3.428114 12 C 4.354951 4.102643 4.506625 2.424740 1.411353 13 H 5.010431 4.431856 4.808430 3.408997 2.163037 14 C 1.422260 2.733853 3.320403 1.505256 2.573979 15 C 2.715637 1.827964 2.602435 2.551722 1.489207 16 H 2.041142 3.226733 3.362219 2.166003 3.289542 17 H 1.983545 3.531475 4.317809 2.162195 3.297376 18 H 3.202048 2.412108 3.480589 3.205927 2.148146 19 H 3.628813 2.404296 2.660523 3.345018 2.135814 6 7 8 9 10 6 C 0.000000 7 H 1.090217 0.000000 8 C 1.392516 2.152229 0.000000 9 H 2.158982 2.484719 1.088462 0.000000 10 C 2.414876 3.403126 1.401862 2.161791 0.000000 11 H 3.401560 4.301865 2.161204 2.487065 1.089207 12 C 2.781295 3.871509 2.417483 3.403438 1.392432 13 H 3.870575 4.960782 3.404393 4.302401 2.151896 14 C 2.470781 2.631364 3.773658 4.629746 4.311978 15 C 3.823855 4.708204 4.303758 5.391885 3.771840 16 H 2.785052 2.679548 4.109621 4.844877 4.800227 17 H 2.768842 2.660068 4.090266 4.822633 4.784323 18 H 4.417203 5.304837 4.811413 5.880052 4.177614 19 H 4.483891 5.426841 4.748196 5.808091 3.992607 11 12 13 14 15 11 H 0.000000 12 C 2.158398 0.000000 13 H 2.483587 1.089298 0.000000 14 C 5.400782 3.842833 4.730357 0.000000 15 C 4.632981 2.474763 2.647983 3.085564 0.000000 16 H 5.866278 4.468388 5.380632 1.111051 3.817480 17 H 5.846813 4.465315 5.382860 1.113250 3.857381 18 H 4.946519 2.874261 2.843433 3.698998 1.109732 19 H 4.694584 2.646842 2.465730 3.995391 1.115936 16 17 18 19 16 H 0.000000 17 H 1.813274 0.000000 18 H 4.596348 4.231968 0.000000 19 H 4.554619 4.871614 1.773595 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 8 0 1.703503 1.208157 -0.515528 2 16 0 2.223669 -0.333361 -0.141820 3 8 0 2.435206 -0.483900 1.291421 4 6 0 -0.707722 0.745465 -0.074622 5 6 0 -0.573680 -0.640568 -0.240332 6 6 0 -1.976968 1.292439 0.196475 7 1 0 -2.075045 2.369348 0.335110 8 6 0 -3.104250 0.479803 0.285672 9 1 0 -4.080976 0.911852 0.495652 10 6 0 -2.975753 -0.904254 0.103759 11 1 0 -3.855728 -1.543047 0.166681 12 6 0 -1.722553 -1.455384 -0.150430 13 1 0 -1.621711 -2.532356 -0.279009 14 6 0 0.428859 1.728752 -0.159034 15 6 0 0.726462 -1.325407 -0.481917 16 1 0 0.560871 2.264730 0.805193 17 1 0 0.241830 2.470425 -0.967902 18 1 0 0.788887 -1.688389 -1.528746 19 1 0 0.787135 -2.237929 0.157564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1643668 0.7180819 0.5917291 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 341.4798242537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004712 0.001421 0.002629 Ang= 0.64 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) = -0.758158853691E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9978 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 8 0.002165170 -0.002363106 -0.004727296 2 16 -0.004606046 -0.000748013 -0.001856548 3 8 0.001182551 0.001796373 0.006717801 4 6 0.002072985 0.000448506 -0.000069703 5 6 0.000571902 0.001168716 0.001887486 6 6 -0.000485507 -0.000163515 -0.000623994 7 1 -0.000466515 -0.000312352 0.000167559 8 6 0.000816203 -0.000054310 -0.000212172 9 1 0.000204825 0.000374446 -0.000017182 10 6 0.000450373 0.000626247 0.000073458 11 1 0.000476646 0.000050129 0.000114422 12 6 -0.000502933 -0.000368080 -0.000505582 13 1 -0.000507825 -0.000212643 -0.000047817 14 6 -0.001741991 -0.001477708 0.001750169 15 6 0.000780964 -0.001070203 -0.002648491 16 1 0.000361621 -0.000380388 0.000571906 17 1 0.000311688 0.000668938 0.000101049 18 1 -0.001208092 0.000983579 0.000571556 19 1 0.000123981 0.001033385 -0.001246622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006717801 RMS 0.001592957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006745806 RMS 0.001035226 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.71D-04 DEPred=-4.49D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.4000D+00 6.5726D-01 Trust test= 1.49D+00 RLast= 2.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00592 0.01819 0.01847 0.01966 0.02029 Eigenvalues --- 0.02032 0.02125 0.02160 0.02210 0.02292 Eigenvalues --- 0.03356 0.05403 0.06779 0.07910 0.08152 Eigenvalues --- 0.08602 0.12002 0.12626 0.13050 0.14134 Eigenvalues --- 0.16000 0.16003 0.16013 0.16540 0.21577 Eigenvalues --- 0.22000 0.22649 0.24095 0.24645 0.25014 Eigenvalues --- 0.34450 0.37043 0.37228 0.37230 0.37231 Eigenvalues --- 0.37244 0.37245 0.37395 0.38373 0.39628 Eigenvalues --- 0.39912 0.41643 0.42260 0.43651 0.48335 Eigenvalues --- 0.49450 0.52957 0.55709 0.61218 0.77687 Eigenvalues --- 1.10981 RFO step: Lambda=-5.09731578D-04 EMin= 5.91840516D-03 Quartic linear search produced a step of 1.09968. Iteration 1 RMS(Cart)= 0.03167496 RMS(Int)= 0.00147842 Iteration 2 RMS(Cart)= 0.00133724 RMS(Int)= 0.00058749 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00058749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15449 -0.00174 0.00317 -0.00047 0.00219 3.15668 R2 2.68768 0.00008 -0.00280 0.00122 -0.00225 2.68543 R3 2.75251 0.00675 0.00412 0.00104 0.00516 2.75767 R4 3.45435 -0.00084 0.03500 0.00420 0.03952 3.49387 R5 2.65001 -0.00102 -0.00131 -0.00078 -0.00184 2.64817 R6 2.66154 0.00025 0.00026 -0.00041 -0.00026 2.66128 R7 2.84452 -0.00192 0.00064 -0.00194 -0.00155 2.84298 R8 2.66707 0.00021 -0.00029 0.00038 0.00006 2.66713 R9 2.81419 -0.00152 -0.00411 -0.00123 -0.00464 2.80956 R10 2.06021 -0.00004 0.00115 -0.00068 0.00047 2.06068 R11 2.63147 -0.00105 0.00242 -0.00253 -0.00007 2.63140 R12 2.05690 -0.00021 0.00041 -0.00072 -0.00031 2.05658 R13 2.64914 -0.00059 0.00124 -0.00257 -0.00119 2.64794 R14 2.05830 -0.00028 0.00047 -0.00084 -0.00038 2.05793 R15 2.63132 -0.00126 0.00273 -0.00291 -0.00007 2.63125 R16 2.05847 -0.00007 0.00109 -0.00058 0.00051 2.05899 R17 2.09958 0.00017 -0.00047 0.00059 0.00011 2.09970 R18 2.10374 0.00016 -0.00034 0.00050 0.00016 2.10390 R19 2.09709 -0.00124 -0.00543 -0.00268 -0.00810 2.08899 R20 2.10881 -0.00151 -0.00461 -0.00296 -0.00758 2.10124 A1 2.16660 -0.00095 -0.02244 -0.01013 -0.03548 2.13111 A2 1.94012 0.00023 -0.01786 0.00578 -0.01174 1.92838 A3 1.77653 -0.00014 -0.00667 -0.00777 -0.01721 1.75933 A4 1.81928 0.00375 -0.01609 0.01153 -0.00484 1.81444 A5 2.08602 -0.00010 0.00076 -0.00035 0.00071 2.08673 A6 2.17347 0.00025 0.00217 -0.00058 0.00041 2.17387 A7 2.02368 -0.00015 -0.00294 0.00093 -0.00112 2.02256 A8 2.07749 0.00011 -0.00043 -0.00011 -0.00069 2.07680 A9 2.16174 -0.00001 0.00236 -0.00024 0.00189 2.16363 A10 2.04375 -0.00010 -0.00185 0.00043 -0.00108 2.04267 A11 2.08193 0.00069 0.00012 0.00187 0.00210 2.08403 A12 2.11207 -0.00022 0.00050 -0.00050 -0.00021 2.11186 A13 2.08918 -0.00047 -0.00063 -0.00137 -0.00189 2.08730 A14 2.10266 -0.00050 0.00066 -0.00147 -0.00083 2.10183 A15 2.08707 0.00024 -0.00102 0.00092 -0.00007 2.08701 A16 2.09345 0.00026 0.00037 0.00055 0.00090 2.09435 A17 2.09148 0.00031 0.00016 0.00083 0.00093 2.09242 A18 2.09089 0.00019 -0.00089 0.00058 -0.00020 2.09069 A19 2.10080 -0.00049 0.00072 -0.00141 -0.00074 2.10006 A20 2.11267 -0.00022 0.00110 -0.00057 0.00045 2.11313 A21 2.08050 0.00067 -0.00145 0.00218 0.00076 2.08126 A22 2.09000 -0.00045 0.00035 -0.00161 -0.00122 2.08878 A23 2.03942 -0.00022 -0.00142 -0.00449 -0.00869 2.03073 A24 1.86254 0.00000 0.00541 0.00278 0.00934 1.87187 A25 1.78473 -0.00044 0.00060 -0.00304 -0.00186 1.78287 A26 1.93497 0.00050 -0.00147 0.00053 -0.00051 1.93445 A27 1.92740 0.00007 -0.00270 0.00387 0.00203 1.92943 A28 1.90619 0.00004 -0.00003 0.00029 0.00008 1.90627 A29 2.02119 -0.00049 -0.01329 -0.00308 -0.01698 2.00421 A30 1.88278 0.00040 0.00904 -0.00387 0.00531 1.88809 A31 1.86777 -0.00016 -0.01348 0.00013 -0.01312 1.85465 A32 1.93110 0.00006 0.00039 0.00126 0.00188 1.93298 A33 1.90768 0.00009 0.00936 0.00250 0.01159 1.91927 A34 1.84423 0.00016 0.00974 0.00362 0.01327 1.85750 D1 -1.19788 -0.00193 0.09735 0.03205 0.12903 -1.06885 D2 0.73068 0.00234 0.06879 0.04343 0.11125 0.84193 D3 -0.53850 -0.00182 -0.07974 -0.04784 -0.12682 -0.66532 D4 1.63741 -0.00132 -0.07826 -0.04806 -0.12609 1.51132 D5 -2.64493 -0.00146 -0.07600 -0.04800 -0.12327 -2.76820 D6 -0.55430 -0.00174 -0.02876 -0.01931 -0.04812 -0.60243 D7 1.61986 -0.00170 -0.03050 -0.02301 -0.05361 1.56625 D8 -2.68600 -0.00141 -0.02143 -0.02060 -0.04222 -2.72822 D9 1.46475 -0.00022 -0.05689 -0.01190 -0.06888 1.39587 D10 -2.64427 -0.00018 -0.05864 -0.01560 -0.07437 -2.71864 D11 -0.66695 0.00012 -0.04957 -0.01319 -0.06297 -0.72992 D12 0.01614 0.00011 -0.00088 0.00279 0.00198 0.01812 D13 -3.10274 -0.00010 -0.00504 -0.00152 -0.00632 -3.10906 D14 -3.13046 0.00048 -0.00211 0.00270 0.00057 -3.12989 D15 0.03385 0.00027 -0.00627 -0.00161 -0.00773 0.02611 D16 3.13034 0.00000 0.00400 -0.00302 0.00093 3.13127 D17 -0.01445 0.00000 0.00262 -0.00172 0.00081 -0.01364 D18 -0.00667 -0.00034 0.00512 -0.00294 0.00222 -0.00445 D19 3.13173 -0.00034 0.00373 -0.00164 0.00210 3.13382 D20 0.07239 0.00034 0.04365 0.02351 0.06753 0.13992 D21 -2.06642 0.00009 0.03863 0.02276 0.06199 -2.00443 D22 2.10160 -0.00033 0.04146 0.01945 0.06087 2.16246 D23 -3.07404 0.00070 0.04247 0.02343 0.06617 -3.00787 D24 1.07033 0.00045 0.03744 0.02267 0.06063 1.13096 D25 -1.04484 0.00002 0.04028 0.01937 0.05951 -0.98533 D26 -0.00430 -0.00018 -0.00087 -0.00305 -0.00392 -0.00822 D27 3.14126 -0.00010 0.00043 -0.00288 -0.00241 3.13884 D28 3.11611 0.00002 0.00307 0.00096 0.00384 3.11995 D29 -0.02152 0.00010 0.00438 0.00113 0.00535 -0.01617 D30 0.25919 0.00049 0.00106 0.00208 0.00305 0.26224 D31 -1.88980 0.00028 -0.00128 0.00862 0.00727 -1.88252 D32 2.36955 0.00001 -0.01871 0.00203 -0.01701 2.35254 D33 -2.86009 0.00028 -0.00304 -0.00214 -0.00510 -2.86519 D34 1.27410 0.00007 -0.00538 0.00440 -0.00088 1.27322 D35 -0.74974 -0.00020 -0.02281 -0.00219 -0.02516 -0.77490 D36 3.14153 -0.00003 -0.00037 -0.00022 -0.00056 3.14097 D37 0.00052 -0.00004 -0.00258 0.00081 -0.00173 -0.00122 D38 -0.00327 -0.00002 -0.00176 0.00109 -0.00068 -0.00395 D39 3.13890 -0.00004 -0.00397 0.00212 -0.00185 3.13705 D40 -3.13517 -0.00001 -0.00053 -0.00026 -0.00081 -3.13598 D41 0.01148 -0.00003 0.00078 -0.00100 -0.00019 0.01128 D42 0.00700 -0.00003 -0.00273 0.00077 -0.00198 0.00503 D43 -3.12954 -0.00004 -0.00142 0.00003 -0.00136 -3.13090 D44 -0.00962 0.00014 0.00093 0.00215 0.00304 -0.00658 D45 3.12799 0.00006 -0.00038 0.00199 0.00153 3.12951 D46 3.13705 0.00012 0.00225 0.00140 0.00365 3.14070 D47 -0.00853 0.00004 0.00093 0.00124 0.00214 -0.00639 Item Value Threshold Converged? Maximum Force 0.006746 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.179426 0.001800 NO RMS Displacement 0.032150 0.001200 NO Predicted change in Energy=-5.057531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.429933 2.253966 -0.310488 2 16 0 -1.418342 1.128652 0.397136 3 8 0 -1.514257 1.198817 1.851586 4 6 0 -4.480824 0.867166 -0.083844 5 6 0 -3.776708 -0.344158 -0.057347 6 6 0 -5.888930 0.852812 -0.066424 7 1 0 -6.434169 1.797114 -0.077315 8 6 0 -6.593642 -0.347877 -0.039510 9 1 0 -7.681850 -0.348048 -0.025627 10 6 0 -5.892730 -1.561179 -0.031058 11 1 0 -6.438830 -2.503233 -0.015335 12 6 0 -4.500354 -1.555720 -0.035973 13 1 0 -3.957103 -2.500025 -0.017952 14 6 0 -3.838311 2.226938 -0.122942 15 6 0 -2.293414 -0.442392 -0.032300 16 1 0 -4.057895 2.794683 0.806583 17 1 0 -4.202811 2.806266 -1.001026 18 1 0 -1.907866 -0.796938 -1.005775 19 1 0 -1.975312 -1.192800 0.724060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.670443 0.000000 3 O 2.574173 1.459297 0.000000 4 C 2.486109 3.111031 3.557584 0.000000 5 C 2.937368 2.817377 3.338185 1.401352 0.000000 6 C 3.739981 4.503013 4.789179 1.408286 2.427818 7 H 4.036953 5.082368 5.318284 2.163424 3.412850 8 C 4.917265 5.399493 5.636369 2.437682 2.816993 9 H 5.868071 6.449101 6.629926 3.424427 3.905274 10 C 5.159882 5.238195 5.507536 2.809470 2.441184 11 H 6.228107 6.210155 6.437545 3.898470 3.427866 12 C 4.344619 4.110016 4.479635 2.423437 1.411384 13 H 5.001826 4.448022 4.810831 3.408313 2.163760 14 C 1.421068 2.707944 3.218232 1.504438 2.572670 15 C 2.714106 1.848877 2.617189 2.549973 1.486754 16 H 2.047067 3.148102 3.179451 2.164961 3.267685 17 H 1.981155 3.538717 4.236698 2.163013 3.316213 18 H 3.172380 2.432220 3.507489 3.199892 2.144084 19 H 3.627281 2.409613 2.683975 3.342717 2.139115 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 C 1.392479 2.151243 0.000000 9 H 2.158308 2.482156 1.088297 0.000000 10 C 2.414253 3.401974 1.401232 2.161636 0.000000 11 H 3.401183 4.300796 2.161044 2.487977 1.089008 12 C 2.780305 3.870767 2.416764 3.403013 1.392395 13 H 3.869861 4.960321 3.403460 4.301721 2.151338 14 C 2.469099 2.631598 3.772066 4.627399 4.310326 15 C 3.821838 4.707787 4.301272 5.389266 3.769185 16 H 2.808148 2.724537 4.125721 4.868510 4.800187 17 H 2.744532 2.617363 4.072985 4.796334 4.782388 18 H 4.410547 5.298921 4.805395 5.873763 4.172922 19 H 4.486178 5.428001 4.756669 5.817234 4.006503 11 12 13 14 15 11 H 0.000000 12 C 2.157752 0.000000 13 H 2.481730 1.089568 0.000000 14 C 5.398963 3.841141 4.729621 0.000000 15 C 4.629452 2.471861 2.646114 3.085489 0.000000 16 H 5.866202 4.453277 5.359473 1.111112 3.780975 17 H 5.844840 4.477363 5.402179 1.113334 3.890759 18 H 4.941867 2.870063 2.841773 3.694569 1.105443 19 H 4.710300 2.661804 2.487350 3.985321 1.111927 16 17 18 19 16 H 0.000000 17 H 1.813446 0.000000 18 H 4.561470 4.271987 0.000000 19 H 4.499332 4.891851 1.775834 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 8 0 1.704973 1.170332 -0.588045 2 16 0 2.226032 -0.348175 -0.126513 3 8 0 2.370475 -0.419669 1.323857 4 6 0 -0.688878 0.737722 -0.075144 5 6 0 -0.573100 -0.649813 -0.233664 6 6 0 -1.951087 1.303989 0.188368 7 1 0 -2.036725 2.382975 0.320902 8 6 0 -3.089839 0.507619 0.278029 9 1 0 -4.060576 0.955051 0.482639 10 6 0 -2.980254 -0.878215 0.102229 11 1 0 -3.868366 -1.505208 0.166078 12 6 0 -1.734179 -1.447518 -0.146676 13 1 0 -1.649338 -2.526542 -0.271851 14 6 0 0.460526 1.704863 -0.157856 15 6 0 0.714085 -1.353865 -0.474288 16 1 0 0.634623 2.196634 0.823174 17 1 0 0.261227 2.483717 -0.928039 18 1 0 0.773291 -1.716389 -1.516918 19 1 0 0.782119 -2.253429 0.175742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1657877 0.7223333 0.5977684 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 341.9564637994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007828 0.001442 0.003380 Ang= 0.99 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) = -0.765182918228E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 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 8 0.003093845 -0.001884197 -0.004394285 2 16 -0.007167991 -0.007179059 -0.001964986 3 8 0.001660566 0.001870815 0.004783310 4 6 0.000743440 0.000842723 -0.000331565 5 6 -0.000242873 -0.000310506 0.001367554 6 6 -0.000885650 -0.000153674 -0.000528931 7 1 -0.000209943 -0.000339875 0.000186506 8 6 0.000485328 0.000307380 -0.000238185 9 1 0.000111253 0.000298388 0.000003264 10 6 0.000696521 0.000191611 0.000156941 11 1 0.000360880 -0.000007094 0.000040340 12 6 -0.000567885 -0.000785155 -0.000197783 13 1 -0.000448099 -0.000016909 -0.000055579 14 6 -0.002923314 -0.000208525 0.001348488 15 6 0.004881976 0.006363779 0.000362449 16 1 0.000314216 -0.000303305 0.000562381 17 1 0.000384431 0.000757240 0.000132417 18 1 -0.000210414 0.000766775 -0.000246898 19 1 -0.000076287 -0.000210412 -0.000985439 ------------------------------------------------------------------- Cartesian Forces: Max 0.007179059 RMS 0.002107669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007243506 RMS 0.001150822 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -7.02D-04 DEPred=-5.06D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 2.4000D+00 1.0683D+00 Trust test= 1.39D+00 RLast= 3.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.01819 0.01847 0.01977 0.02030 Eigenvalues --- 0.02037 0.02124 0.02159 0.02213 0.02292 Eigenvalues --- 0.03348 0.05541 0.06979 0.07924 0.08133 Eigenvalues --- 0.08788 0.11947 0.12579 0.12981 0.13916 Eigenvalues --- 0.16000 0.16003 0.16015 0.16460 0.21014 Eigenvalues --- 0.22000 0.22644 0.24005 0.24455 0.24715 Eigenvalues --- 0.33732 0.37167 0.37229 0.37230 0.37231 Eigenvalues --- 0.37243 0.37263 0.37443 0.38031 0.39605 Eigenvalues --- 0.39902 0.41520 0.42198 0.44047 0.48327 Eigenvalues --- 0.49436 0.52868 0.60813 0.66996 0.73578 Eigenvalues --- 1.14620 RFO step: Lambda=-3.66503806D-04 EMin= 3.97127366D-03 Quartic linear search produced a step of 0.54795. Iteration 1 RMS(Cart)= 0.02375832 RMS(Int)= 0.00097698 Iteration 2 RMS(Cart)= 0.00083701 RMS(Int)= 0.00051805 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00051805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15668 -0.00056 0.00120 -0.00098 -0.00021 3.15647 R2 2.68543 0.00189 -0.00124 0.00364 0.00184 2.68727 R3 2.75767 0.00475 0.00283 0.00336 0.00619 2.76386 R4 3.49387 -0.00724 0.02165 -0.00451 0.01739 3.51126 R5 2.64817 0.00038 -0.00101 0.00087 0.00008 2.64825 R6 2.66128 0.00044 -0.00014 0.00062 0.00039 2.66166 R7 2.84298 -0.00077 -0.00085 -0.00037 -0.00142 2.84156 R8 2.66713 0.00044 0.00003 -0.00007 -0.00007 2.66706 R9 2.80956 0.00048 -0.00254 0.00062 -0.00133 2.80823 R10 2.06068 -0.00019 0.00026 -0.00025 0.00000 2.06068 R11 2.63140 -0.00076 -0.00004 0.00021 0.00021 2.63162 R12 2.05658 -0.00011 -0.00017 0.00019 0.00002 2.05660 R13 2.64794 0.00012 -0.00065 0.00123 0.00071 2.64865 R14 2.05793 -0.00017 -0.00021 0.00009 -0.00012 2.05781 R15 2.63125 -0.00101 -0.00004 0.00005 0.00010 2.63135 R16 2.05899 -0.00021 0.00028 -0.00031 -0.00003 2.05896 R17 2.09970 0.00025 0.00006 0.00016 0.00022 2.09992 R18 2.10390 0.00016 0.00009 -0.00009 0.00000 2.10390 R19 2.08899 -0.00010 -0.00444 0.00008 -0.00436 2.08462 R20 2.10124 -0.00055 -0.00415 -0.00116 -0.00531 2.09593 A1 2.13111 -0.00053 -0.01944 -0.00750 -0.02969 2.10142 A2 1.92838 0.00039 -0.00643 0.00460 -0.00135 1.92703 A3 1.75933 0.00017 -0.00943 -0.00474 -0.01656 1.74277 A4 1.81444 0.00423 -0.00265 0.01064 0.00794 1.82238 A5 2.08673 -0.00010 0.00039 -0.00017 0.00047 2.08720 A6 2.17387 -0.00052 0.00022 -0.00127 -0.00213 2.17175 A7 2.02256 0.00062 -0.00061 0.00144 0.00165 2.02421 A8 2.07680 0.00002 -0.00038 0.00071 0.00022 2.07702 A9 2.16363 -0.00014 0.00104 -0.00076 0.00000 2.16363 A10 2.04267 0.00012 -0.00059 0.00009 -0.00015 2.04252 A11 2.08403 0.00050 0.00115 0.00075 0.00200 2.08603 A12 2.11186 -0.00028 -0.00011 -0.00044 -0.00075 2.11111 A13 2.08730 -0.00023 -0.00103 -0.00031 -0.00125 2.08605 A14 2.10183 -0.00046 -0.00046 -0.00096 -0.00144 2.10039 A15 2.08701 0.00030 -0.00004 0.00024 0.00024 2.08725 A16 2.09435 0.00015 0.00049 0.00072 0.00119 2.09554 A17 2.09242 0.00017 0.00051 0.00075 0.00121 2.09363 A18 2.09069 0.00030 -0.00011 0.00023 0.00021 2.09090 A19 2.10006 -0.00048 -0.00040 -0.00098 -0.00143 2.09864 A20 2.11313 -0.00025 0.00025 -0.00059 -0.00042 2.11270 A21 2.08126 0.00053 0.00042 0.00080 0.00126 2.08252 A22 2.08878 -0.00028 -0.00067 -0.00021 -0.00084 2.08794 A23 2.03073 -0.00123 -0.00476 -0.00483 -0.01199 2.01874 A24 1.87187 0.00043 0.00512 0.00148 0.00748 1.87936 A25 1.78287 -0.00029 -0.00102 -0.00111 -0.00151 1.78136 A26 1.93445 0.00064 -0.00028 0.00030 0.00037 1.93482 A27 1.92943 0.00050 0.00111 0.00395 0.00582 1.93524 A28 1.90627 -0.00010 0.00005 0.00027 0.00016 1.90643 A29 2.00421 0.00061 -0.00931 -0.00064 -0.01049 1.99371 A30 1.88809 -0.00038 0.00291 -0.00389 -0.00091 1.88718 A31 1.85465 0.00012 -0.00719 0.00512 -0.00182 1.85283 A32 1.93298 0.00004 0.00103 -0.00135 -0.00022 1.93276 A33 1.91927 -0.00049 0.00635 0.00055 0.00689 1.92616 A34 1.85750 0.00006 0.00727 0.00050 0.00768 1.86518 D1 -1.06885 -0.00250 0.07070 0.01528 0.08579 -0.98306 D2 0.84193 0.00245 0.06096 0.02652 0.08659 0.92852 D3 -0.66532 -0.00150 -0.06949 -0.03017 -0.09893 -0.76425 D4 1.51132 -0.00118 -0.06909 -0.03205 -0.10101 1.41031 D5 -2.76820 -0.00125 -0.06755 -0.03168 -0.09864 -2.86684 D6 -0.60243 -0.00156 -0.02637 -0.01150 -0.03773 -0.64015 D7 1.56625 -0.00137 -0.02938 -0.01678 -0.04610 1.52015 D8 -2.72822 -0.00141 -0.02313 -0.01551 -0.03857 -2.76679 D9 1.39587 0.00029 -0.03774 -0.00480 -0.04265 1.35322 D10 -2.71864 0.00048 -0.04075 -0.01008 -0.05102 -2.76966 D11 -0.72992 0.00044 -0.03451 -0.00881 -0.04350 -0.77342 D12 0.01812 0.00019 0.00108 0.00153 0.00263 0.02075 D13 -3.10906 0.00005 -0.00346 -0.00240 -0.00578 -3.11484 D14 -3.12989 0.00054 0.00031 0.00115 0.00139 -3.12850 D15 0.02611 0.00041 -0.00424 -0.00278 -0.00702 0.01910 D16 3.13127 -0.00004 0.00051 -0.00189 -0.00140 3.12987 D17 -0.01364 -0.00008 0.00044 -0.00090 -0.00049 -0.01413 D18 -0.00445 -0.00036 0.00122 -0.00153 -0.00026 -0.00470 D19 3.13382 -0.00039 0.00115 -0.00054 0.00066 3.13448 D20 0.13992 0.00044 0.03700 0.01706 0.05418 0.19410 D21 -2.00443 0.00027 0.03397 0.01853 0.05297 -1.95146 D22 2.16246 -0.00037 0.03335 0.01534 0.04858 2.21105 D23 -3.00787 0.00078 0.03626 0.01668 0.05298 -2.95490 D24 1.13096 0.00061 0.03322 0.01816 0.05177 1.18273 D25 -0.98533 -0.00003 0.03261 0.01496 0.04738 -0.93795 D26 -0.00822 -0.00021 -0.00215 -0.00176 -0.00390 -0.01212 D27 3.13884 -0.00011 -0.00132 -0.00199 -0.00330 3.13555 D28 3.11995 -0.00009 0.00211 0.00189 0.00393 3.12388 D29 -0.01617 0.00002 0.00293 0.00166 0.00454 -0.01163 D30 0.26224 0.00039 0.00167 0.00145 0.00299 0.26524 D31 -1.88252 0.00041 0.00399 0.00819 0.01216 -1.87037 D32 2.35254 0.00060 -0.00932 0.00805 -0.00146 2.35108 D33 -2.86519 0.00026 -0.00280 -0.00242 -0.00527 -2.87046 D34 1.27322 0.00027 -0.00048 0.00432 0.00390 1.27712 D35 -0.77490 0.00047 -0.01379 0.00419 -0.00972 -0.78462 D36 3.14097 0.00000 -0.00031 0.00042 0.00012 3.14109 D37 -0.00122 -0.00002 -0.00095 0.00047 -0.00046 -0.00168 D38 -0.00395 -0.00003 -0.00037 0.00141 0.00104 -0.00291 D39 3.13705 -0.00005 -0.00102 0.00145 0.00046 3.13751 D40 -3.13598 0.00002 -0.00044 -0.00018 -0.00064 -3.13662 D41 0.01128 0.00001 -0.00011 -0.00067 -0.00077 0.01051 D42 0.00503 0.00000 -0.00108 -0.00014 -0.00122 0.00381 D43 -3.13090 -0.00001 -0.00075 -0.00062 -0.00135 -3.13225 D44 -0.00658 0.00011 0.00166 0.00133 0.00298 -0.00361 D45 3.12951 0.00001 0.00084 0.00157 0.00238 3.13189 D46 3.14070 0.00010 0.00200 0.00084 0.00284 -3.13965 D47 -0.00639 0.00000 0.00117 0.00107 0.00224 -0.00415 Item Value Threshold Converged? Maximum Force 0.007244 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.111504 0.001800 NO RMS Displacement 0.024099 0.001200 NO Predicted change in Energy=-3.025318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.429327 2.228121 -0.369494 2 16 0 -1.426275 1.136525 0.400129 3 8 0 -1.569879 1.247300 1.851411 4 6 0 -4.476749 0.864063 -0.081530 5 6 0 -3.775030 -0.348644 -0.052563 6 6 0 -5.885131 0.853108 -0.067865 7 1 0 -6.429941 1.797652 -0.079310 8 6 0 -6.591968 -0.346504 -0.042826 9 1 0 -7.680217 -0.343302 -0.031970 10 6 0 -5.893214 -1.561472 -0.033070 11 1 0 -6.439974 -2.503084 -0.018201 12 6 0 -4.500768 -1.558984 -0.035760 13 1 0 -3.960365 -2.504928 -0.018969 14 6 0 -3.828932 2.220557 -0.118008 15 6 0 -2.292588 -0.449784 -0.030659 16 1 0 -4.003905 2.768261 0.832904 17 1 0 -4.221137 2.824921 -0.966792 18 1 0 -1.910200 -0.795810 -1.005826 19 1 0 -1.967683 -1.193953 0.724847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.670334 0.000000 3 O 2.575476 1.462570 0.000000 4 C 2.476997 3.100262 3.511840 0.000000 5 C 2.924223 2.815547 3.321874 1.401394 0.000000 6 C 3.731518 4.492298 4.739241 1.408491 2.428367 7 H 4.034157 5.069875 5.258401 2.164845 3.414067 8 C 4.905404 5.392584 5.599082 2.437441 2.816955 9 H 5.856448 6.441148 6.588882 3.423798 3.905245 10 C 5.145164 5.236448 5.489234 2.809259 2.440908 11 H 6.212326 6.209584 6.424846 3.898197 3.427057 12 C 4.329482 4.111967 4.475126 2.423598 1.411348 13 H 4.986853 4.456168 4.826174 3.408909 2.164495 14 C 1.422040 2.686328 3.151058 1.503687 2.570600 15 C 2.702718 1.858078 2.635259 2.549380 1.486050 16 H 2.053487 3.081239 3.045515 2.164658 3.248313 17 H 1.980787 3.539831 4.178555 2.166562 3.332617 18 H 3.133460 2.438199 3.529011 3.193224 2.141556 19 H 3.622333 2.414476 2.717924 3.343813 2.141359 6 7 8 9 10 6 C 0.000000 7 H 1.090465 0.000000 8 C 1.392592 2.150579 0.000000 9 H 2.157549 2.479741 1.088308 0.000000 10 C 2.414844 3.402048 1.401606 2.162712 0.000000 11 H 3.402108 4.301182 2.162070 2.490593 1.088945 12 C 2.781309 3.871771 2.417287 3.403938 1.392450 13 H 3.870855 4.961314 3.403629 4.302336 2.150863 14 C 2.469896 2.635450 3.772243 4.627437 4.309550 15 C 3.821685 4.708612 4.300637 5.388681 3.768337 16 H 2.831645 2.767648 4.143276 4.893374 4.802707 17 H 2.732214 2.592628 4.066016 4.782966 4.786243 18 H 4.404405 5.292688 4.800854 5.869094 4.170958 19 H 4.490573 5.432138 4.763560 5.824897 4.014885 11 12 13 14 15 11 H 0.000000 12 C 2.156885 0.000000 13 H 2.479609 1.089553 0.000000 14 C 5.398174 3.839669 4.728350 0.000000 15 C 4.627851 2.471115 2.646740 3.081997 0.000000 16 H 5.869063 4.441453 5.341733 1.111229 3.745686 17 H 5.848991 4.490394 5.419747 1.113334 3.913993 18 H 4.940551 2.869583 2.845725 3.683508 1.103135 19 H 4.718827 2.669886 2.498539 3.979138 1.109117 16 17 18 19 16 H 0.000000 17 H 1.813644 0.000000 18 H 4.524062 4.295538 0.000000 19 H 4.456122 4.908263 1.776810 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 8 0 1.698361 1.136985 -0.645929 2 16 0 2.224425 -0.356854 -0.115157 3 8 0 2.341263 -0.368049 1.342696 4 6 0 -0.677609 0.733155 -0.073913 5 6 0 -0.573004 -0.656095 -0.225399 6 6 0 -1.935743 1.311957 0.182866 7 1 0 -2.014158 2.391967 0.311487 8 6 0 -3.081405 0.525307 0.272043 9 1 0 -4.048469 0.983014 0.471308 10 6 0 -2.983027 -0.862471 0.102063 11 1 0 -3.875761 -1.482749 0.165959 12 6 0 -1.741273 -1.443511 -0.141568 13 1 0 -1.666665 -2.523563 -0.264236 14 6 0 0.481783 1.687122 -0.156559 15 6 0 0.707458 -1.371045 -0.465416 16 1 0 0.691840 2.141411 0.835574 17 1 0 0.278580 2.495649 -0.894465 18 1 0 0.766241 -1.727845 -1.507599 19 1 0 0.777529 -2.266227 0.185644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691010 0.7245698 0.6017468 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 342.2561216046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006114 0.000509 0.001947 Ang= 0.74 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) = -0.769482948839E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9978 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 8 0.002227373 -0.000691528 -0.003514744 2 16 -0.006284596 -0.010428543 -0.000776898 3 8 0.001367761 0.001496571 0.001789052 4 6 -0.000469763 0.000621295 -0.000504504 5 6 -0.000743370 -0.000933131 0.000814583 6 6 -0.000673930 -0.000428818 -0.000395813 7 1 0.000003916 -0.000297608 0.000125267 8 6 0.000657117 0.000040633 -0.000192622 9 1 0.000142973 0.000130804 0.000021017 10 6 0.000525766 0.000494211 0.000150088 11 1 0.000208807 0.000070307 -0.000011421 12 6 -0.000770180 -0.000696117 0.000060092 13 1 -0.000339164 0.000073317 -0.000027103 14 6 -0.002905409 0.000721485 0.000835198 15 6 0.006111188 0.009989374 0.002417510 16 1 0.000295943 -0.000242531 0.000431909 17 1 0.000327894 0.000536015 0.000264934 18 1 0.000371976 0.000459027 -0.000830785 19 1 -0.000054302 -0.000914762 -0.000655761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010428543 RMS 0.002427378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009910616 RMS 0.001216884 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.30D-04 DEPred=-3.03D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 2.4000D+00 8.1798D-01 Trust test= 1.42D+00 RLast= 2.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.01820 0.01852 0.01995 0.02029 Eigenvalues --- 0.02057 0.02124 0.02159 0.02213 0.02292 Eigenvalues --- 0.03359 0.05583 0.06932 0.07926 0.08135 Eigenvalues --- 0.08455 0.11859 0.12492 0.12906 0.13535 Eigenvalues --- 0.16000 0.16005 0.16013 0.16384 0.20277 Eigenvalues --- 0.22000 0.22616 0.23244 0.24198 0.24697 Eigenvalues --- 0.32288 0.37112 0.37212 0.37230 0.37230 Eigenvalues --- 0.37239 0.37244 0.37430 0.37644 0.39561 Eigenvalues --- 0.39840 0.40919 0.41848 0.44126 0.48231 Eigenvalues --- 0.49173 0.50541 0.54264 0.61926 0.74935 Eigenvalues --- 1.15625 RFO step: Lambda=-3.94839990D-04 EMin= 3.43966212D-03 Quartic linear search produced a step of 0.70049. Iteration 1 RMS(Cart)= 0.02025278 RMS(Int)= 0.00072118 Iteration 2 RMS(Cart)= 0.00062622 RMS(Int)= 0.00039806 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00039806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15647 0.00100 -0.00014 -0.00142 -0.00184 3.15463 R2 2.68727 0.00240 0.00129 0.00511 0.00598 2.69325 R3 2.76386 0.00175 0.00433 0.00224 0.00657 2.77043 R4 3.51126 -0.00991 0.01218 -0.01615 -0.00381 3.50745 R5 2.64825 0.00075 0.00006 0.00107 0.00127 2.64952 R6 2.66166 0.00005 0.00027 -0.00037 -0.00017 2.66149 R7 2.84156 0.00004 -0.00099 0.00001 -0.00114 2.84042 R8 2.66706 0.00041 -0.00005 0.00014 0.00006 2.66712 R9 2.80823 0.00152 -0.00093 0.00225 0.00175 2.80998 R10 2.06068 -0.00026 0.00000 -0.00061 -0.00061 2.06007 R11 2.63162 -0.00073 0.00015 -0.00074 -0.00056 2.63106 R12 2.05660 -0.00014 0.00001 -0.00023 -0.00021 2.05639 R13 2.64865 -0.00036 0.00050 -0.00126 -0.00066 2.64799 R14 2.05781 -0.00017 -0.00008 -0.00027 -0.00035 2.05746 R15 2.63135 -0.00092 0.00007 -0.00087 -0.00073 2.63062 R16 2.05896 -0.00023 -0.00002 -0.00053 -0.00055 2.05841 R17 2.09992 0.00020 0.00016 0.00000 0.00016 2.10008 R18 2.10390 -0.00003 0.00000 -0.00089 -0.00089 2.10301 R19 2.08462 0.00072 -0.00306 0.00258 -0.00048 2.08414 R20 2.09593 0.00015 -0.00372 0.00023 -0.00349 2.09243 A1 2.10142 -0.00014 -0.02080 -0.00187 -0.02489 2.07654 A2 1.92703 0.00012 -0.00095 0.00584 0.00536 1.93239 A3 1.74277 0.00017 -0.01160 -0.00272 -0.01605 1.72672 A4 1.82238 0.00337 0.00556 0.01329 0.01891 1.84129 A5 2.08720 -0.00010 0.00033 -0.00056 -0.00002 2.08718 A6 2.17175 -0.00087 -0.00149 -0.00216 -0.00450 2.16725 A7 2.02421 0.00097 0.00115 0.00271 0.00451 2.02872 A8 2.07702 -0.00018 0.00015 0.00038 0.00045 2.07747 A9 2.16363 -0.00011 0.00000 -0.00155 -0.00183 2.16180 A10 2.04252 0.00029 -0.00010 0.00119 0.00138 2.04391 A11 2.08603 0.00024 0.00140 0.00036 0.00183 2.08786 A12 2.11111 -0.00019 -0.00053 -0.00022 -0.00090 2.11021 A13 2.08605 -0.00006 -0.00087 -0.00013 -0.00093 2.08512 A14 2.10039 -0.00030 -0.00101 -0.00068 -0.00170 2.09869 A15 2.08725 0.00033 0.00017 0.00065 0.00085 2.08810 A16 2.09554 -0.00003 0.00084 0.00003 0.00086 2.09640 A17 2.09363 -0.00001 0.00085 0.00014 0.00096 2.09458 A18 2.09090 0.00033 0.00015 0.00050 0.00072 2.09162 A19 2.09864 -0.00031 -0.00100 -0.00063 -0.00167 2.09697 A20 2.11270 -0.00020 -0.00030 -0.00074 -0.00110 2.11160 A21 2.08252 0.00036 0.00088 0.00131 0.00223 2.08475 A22 2.08794 -0.00017 -0.00059 -0.00057 -0.00112 2.08682 A23 2.01874 -0.00156 -0.00840 -0.00436 -0.01453 2.00421 A24 1.87936 0.00058 0.00524 -0.00050 0.00530 1.88466 A25 1.78136 -0.00009 -0.00106 -0.00046 -0.00093 1.78042 A26 1.93482 0.00056 0.00026 0.00032 0.00081 1.93563 A27 1.93524 0.00064 0.00407 0.00464 0.00928 1.94452 A28 1.90643 -0.00014 0.00011 0.00038 0.00035 1.90678 A29 1.99371 0.00131 -0.00735 0.00353 -0.00425 1.98946 A30 1.88718 -0.00076 -0.00064 -0.00610 -0.00676 1.88042 A31 1.85283 0.00015 -0.00128 0.00971 0.00865 1.86148 A32 1.93276 -0.00009 -0.00015 -0.00302 -0.00317 1.92960 A33 1.92616 -0.00069 0.00483 -0.00139 0.00356 1.92972 A34 1.86518 0.00001 0.00538 -0.00272 0.00263 1.86781 D1 -0.98306 -0.00202 0.06010 -0.00465 0.05538 -0.92768 D2 0.92852 0.00185 0.06066 0.01074 0.07072 0.99924 D3 -0.76425 -0.00088 -0.06930 -0.01357 -0.08228 -0.84653 D4 1.41031 -0.00080 -0.07075 -0.01667 -0.08739 1.32293 D5 -2.86684 -0.00077 -0.06910 -0.01665 -0.08537 -2.95221 D6 -0.64015 -0.00094 -0.02643 -0.00463 -0.03082 -0.67098 D7 1.52015 -0.00072 -0.03229 -0.01075 -0.04289 1.47727 D8 -2.76679 -0.00099 -0.02702 -0.01197 -0.03881 -2.80560 D9 1.35322 0.00028 -0.02988 0.00475 -0.02523 1.32799 D10 -2.76966 0.00050 -0.03574 -0.00137 -0.03730 -2.80695 D11 -0.77342 0.00023 -0.03047 -0.00259 -0.03322 -0.80664 D12 0.02075 0.00018 0.00184 -0.00029 0.00152 0.02226 D13 -3.11484 0.00013 -0.00405 -0.00441 -0.00849 -3.12334 D14 -3.12850 0.00042 0.00098 -0.00128 -0.00040 -3.12890 D15 0.01910 0.00037 -0.00492 -0.00540 -0.01041 0.00869 D16 3.12987 -0.00005 -0.00098 -0.00143 -0.00243 3.12743 D17 -0.01413 -0.00010 -0.00035 -0.00004 -0.00037 -0.01450 D18 -0.00470 -0.00026 -0.00018 -0.00051 -0.00063 -0.00534 D19 3.13448 -0.00031 0.00046 0.00088 0.00143 3.13591 D20 0.19410 0.00045 0.03795 0.01078 0.04867 0.24277 D21 -1.95146 0.00041 0.03711 0.01451 0.05193 -1.89953 D22 2.21105 -0.00023 0.03403 0.01066 0.04454 2.25559 D23 -2.95490 0.00068 0.03711 0.00982 0.04680 -2.90810 D24 1.18273 0.00064 0.03626 0.01355 0.05005 1.23279 D25 -0.93795 0.00000 0.03319 0.00970 0.04267 -0.89528 D26 -0.01212 -0.00017 -0.00273 -0.00027 -0.00297 -0.01509 D27 3.13555 -0.00007 -0.00231 -0.00085 -0.00315 3.13240 D28 3.12388 -0.00012 0.00275 0.00355 0.00636 3.13024 D29 -0.01163 -0.00003 0.00318 0.00298 0.00618 -0.00546 D30 0.26524 0.00026 0.00210 0.00300 0.00495 0.27019 D31 -1.87037 0.00037 0.00852 0.01080 0.01931 -1.85105 D32 2.35108 0.00085 -0.00103 0.01693 0.01581 2.36689 D33 -2.87046 0.00021 -0.00369 -0.00105 -0.00488 -2.87534 D34 1.27712 0.00032 0.00273 0.00676 0.00948 1.28660 D35 -0.78462 0.00080 -0.00681 0.01288 0.00598 -0.77864 D36 3.14109 0.00001 0.00008 -0.00001 0.00007 3.14116 D37 -0.00168 0.00000 -0.00032 0.00094 0.00062 -0.00105 D38 -0.00291 -0.00004 0.00073 0.00139 0.00214 -0.00078 D39 3.13751 -0.00006 0.00032 0.00233 0.00269 3.14019 D40 -3.13662 0.00003 -0.00045 -0.00053 -0.00099 -3.13760 D41 0.01051 0.00003 -0.00054 -0.00148 -0.00204 0.00848 D42 0.00381 0.00001 -0.00085 0.00041 -0.00044 0.00337 D43 -3.13225 0.00001 -0.00095 -0.00054 -0.00149 -3.13374 D44 -0.00361 0.00007 0.00209 0.00117 0.00325 -0.00036 D45 3.13189 -0.00002 0.00167 0.00175 0.00344 3.13533 D46 -3.13965 0.00006 0.00199 0.00021 0.00219 -3.13746 D47 -0.00415 -0.00003 0.00157 0.00080 0.00238 -0.00177 Item Value Threshold Converged? Maximum Force 0.009911 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.091965 0.001800 NO RMS Displacement 0.020514 0.001200 NO Predicted change in Energy=-3.165789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.430476 2.198938 -0.417874 2 16 0 -1.435003 1.138736 0.401738 3 8 0 -1.594671 1.292526 1.850929 4 6 0 -4.477214 0.862479 -0.079437 5 6 0 -3.776110 -0.351212 -0.044796 6 6 0 -5.885564 0.852428 -0.072821 7 1 0 -6.431273 1.796056 -0.086328 8 6 0 -6.592046 -0.347088 -0.049654 9 1 0 -7.680217 -0.342318 -0.044343 10 6 0 -5.894222 -1.562126 -0.033946 11 1 0 -6.440598 -2.503754 -0.019568 12 6 0 -4.502158 -1.561447 -0.031360 13 1 0 -3.964259 -2.508456 -0.013193 14 6 0 -3.822503 2.215077 -0.112569 15 6 0 -2.292596 -0.450832 -0.025783 16 1 0 -3.955239 2.743671 0.855927 17 1 0 -4.232349 2.844846 -0.933474 18 1 0 -1.914182 -0.783518 -1.006839 19 1 0 -1.962602 -1.199962 0.719838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.669359 0.000000 3 O 2.582174 1.466049 0.000000 4 C 2.467752 3.092394 3.495756 0.000000 5 C 2.907436 2.810715 3.324804 1.402068 0.000000 6 C 3.724216 4.484938 4.722951 1.408401 2.428854 7 H 4.034677 5.062904 5.234427 2.165631 3.415022 8 C 4.892494 5.385770 5.592344 2.436483 2.815943 9 H 5.844424 6.433911 6.580171 3.422279 3.904117 10 C 5.127430 5.231550 5.494355 2.808681 2.439842 11 H 6.193144 6.204934 6.433779 3.897433 3.425430 12 C 4.310656 4.109258 4.487946 2.424531 1.411381 13 H 4.967476 4.457725 4.851531 3.410384 2.165664 14 C 1.425206 2.668929 3.109608 1.503086 2.567603 15 C 2.682169 1.856062 2.654891 2.549554 1.486977 16 H 2.060147 3.022200 2.944169 2.164774 3.228264 17 H 1.982369 3.538184 4.137626 2.172353 3.348535 18 H 3.083583 2.430795 3.546672 3.184104 2.139905 19 H 3.614667 2.418482 2.761745 3.348997 2.143327 6 7 8 9 10 6 C 0.000000 7 H 1.090144 0.000000 8 C 1.392297 2.149478 0.000000 9 H 2.156156 2.476745 1.088195 0.000000 10 C 2.414883 3.401258 1.401258 2.162826 0.000000 11 H 3.402184 4.300338 2.162186 2.491801 1.088759 12 C 2.782503 3.872638 2.417154 3.403895 1.392066 13 H 3.871758 4.961888 3.402662 4.301334 2.149588 14 C 2.472774 2.642338 3.773462 4.628918 4.308766 15 C 3.822319 4.709652 4.300768 5.388746 3.769185 16 H 2.857539 2.813640 4.162406 4.920292 4.805353 17 H 2.728291 2.579319 4.066663 4.778741 4.795037 18 H 4.395519 5.282580 4.794693 5.862441 4.170548 19 H 4.497804 5.440133 4.769828 5.831865 4.019576 11 12 13 14 15 11 H 0.000000 12 C 2.155372 0.000000 13 H 2.476352 1.089262 0.000000 14 C 5.397262 3.838054 4.726705 0.000000 15 C 4.628223 2.472987 2.651119 3.074935 0.000000 16 H 5.871879 4.429496 5.323560 1.111313 3.707647 17 H 5.858251 4.505776 5.438440 1.112864 3.930399 18 H 4.941898 2.873039 2.857544 3.665103 1.102882 19 H 4.722186 2.672886 2.501223 3.976761 1.107268 16 17 18 19 16 H 0.000000 17 H 1.813556 0.000000 18 H 4.480722 4.306310 0.000000 19 H 4.420561 4.923989 1.776847 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 8 0 1.685487 1.107572 -0.693152 2 16 0 2.219689 -0.362002 -0.108566 3 8 0 2.340180 -0.326303 1.352087 4 6 0 -0.672659 0.731516 -0.070633 5 6 0 -0.573207 -0.659559 -0.214896 6 6 0 -1.929316 1.316747 0.178183 7 1 0 -2.005370 2.396972 0.303661 8 6 0 -3.077724 0.534476 0.265952 9 1 0 -4.043197 0.997902 0.458991 10 6 0 -2.984333 -0.854204 0.103563 11 1 0 -3.879042 -1.471317 0.167299 12 6 0 -1.745011 -1.442056 -0.133836 13 1 0 -1.676751 -2.522567 -0.253542 14 6 0 0.495070 1.674411 -0.152032 15 6 0 0.705982 -1.378120 -0.456648 16 1 0 0.738055 2.091963 0.848780 17 1 0 0.294157 2.509857 -0.859232 18 1 0 0.765311 -1.721930 -1.502890 19 1 0 0.773652 -2.278272 0.184593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1752605 0.7252215 0.6041637 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 342.4462016320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004597 -0.000280 0.000852 Ang= 0.54 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) = -0.773755322666E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9978 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 8 -0.000306721 0.001119810 -0.002257684 2 16 -0.002730797 -0.010800477 0.001453504 3 8 0.000437157 0.000668254 -0.001744785 4 6 -0.001141852 0.000162334 -0.000596560 5 6 -0.000752738 -0.001244943 0.000220519 6 6 -0.000100512 -0.000202143 -0.000199838 7 1 0.000122556 -0.000077676 -0.000002869 8 6 0.000228022 -0.000096520 -0.000045717 9 1 0.000017778 -0.000018496 0.000015211 10 6 0.000142667 0.000257018 0.000059179 11 1 -0.000009049 0.000009973 -0.000037850 12 6 -0.000233650 -0.000204421 0.000275722 13 1 -0.000079777 0.000088911 0.000026315 14 6 -0.001588130 0.001221759 0.000205272 15 6 0.004960982 0.010225841 0.003406635 16 1 0.000225771 -0.000153225 0.000246935 17 1 0.000149561 0.000133895 0.000343166 18 1 0.000564679 0.000066363 -0.001099431 19 1 0.000094052 -0.001156258 -0.000267722 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800477 RMS 0.002250684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009356712 RMS 0.001089760 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.27D-04 DEPred=-3.17D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.4000D+00 6.9608D-01 Trust test= 1.35D+00 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01822 0.01859 0.02005 0.02029 Eigenvalues --- 0.02104 0.02123 0.02158 0.02212 0.02293 Eigenvalues --- 0.03383 0.05353 0.06689 0.07919 0.08085 Eigenvalues --- 0.08393 0.11736 0.12401 0.12845 0.13449 Eigenvalues --- 0.16000 0.16004 0.16010 0.16377 0.19389 Eigenvalues --- 0.22001 0.22290 0.22727 0.24177 0.24691 Eigenvalues --- 0.29670 0.36157 0.37217 0.37230 0.37231 Eigenvalues --- 0.37240 0.37244 0.37376 0.37712 0.39387 Eigenvalues --- 0.39606 0.40106 0.41801 0.44066 0.45289 Eigenvalues --- 0.48381 0.49535 0.53702 0.62010 0.77972 Eigenvalues --- 1.18906 RFO step: Lambda=-2.23067669D-04 EMin= 4.00038679D-03 Quartic linear search produced a step of 0.66589. Iteration 1 RMS(Cart)= 0.01354267 RMS(Int)= 0.00027500 Iteration 2 RMS(Cart)= 0.00020728 RMS(Int)= 0.00019306 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15463 0.00285 -0.00123 -0.00006 -0.00139 3.15324 R2 2.69325 0.00155 0.00398 0.00229 0.00607 2.69932 R3 2.77043 -0.00170 0.00438 -0.00113 0.00325 2.77368 R4 3.50745 -0.00936 -0.00254 -0.01741 -0.01987 3.48758 R5 2.64952 0.00076 0.00085 0.00111 0.00201 2.65153 R6 2.66149 -0.00021 -0.00011 -0.00042 -0.00057 2.66092 R7 2.84042 0.00053 -0.00076 0.00051 -0.00033 2.84009 R8 2.66712 0.00006 0.00004 -0.00058 -0.00055 2.66657 R9 2.80998 0.00158 0.00117 0.00140 0.00277 2.81275 R10 2.06007 -0.00013 -0.00040 -0.00021 -0.00061 2.05946 R11 2.63106 -0.00013 -0.00037 0.00015 -0.00021 2.63085 R12 2.05639 -0.00002 -0.00014 0.00008 -0.00007 2.05632 R13 2.64799 -0.00015 -0.00044 0.00023 -0.00016 2.64783 R14 2.05746 0.00000 -0.00023 0.00009 -0.00014 2.05731 R15 2.63062 -0.00019 -0.00048 0.00006 -0.00039 2.63024 R16 2.05841 -0.00012 -0.00037 -0.00028 -0.00065 2.05776 R17 2.10008 0.00012 0.00010 -0.00005 0.00005 2.10013 R18 2.10301 -0.00023 -0.00059 -0.00107 -0.00167 2.10134 R19 2.08414 0.00115 -0.00032 0.00336 0.00304 2.08718 R20 2.09243 0.00063 -0.00233 0.00160 -0.00072 2.09171 A1 2.07654 0.00022 -0.01657 0.00565 -0.01203 2.06450 A2 1.93239 -0.00048 0.00357 0.00079 0.00460 1.93698 A3 1.72672 0.00006 -0.01069 0.00268 -0.00876 1.71795 A4 1.84129 0.00146 0.01259 0.00509 0.01772 1.85901 A5 2.08718 0.00007 -0.00002 -0.00014 -0.00005 2.08713 A6 2.16725 -0.00087 -0.00300 -0.00125 -0.00468 2.16257 A7 2.02872 0.00080 0.00300 0.00137 0.00470 2.03342 A8 2.07747 -0.00020 0.00030 0.00038 0.00064 2.07811 A9 2.16180 0.00001 -0.00122 -0.00115 -0.00252 2.15928 A10 2.04391 0.00019 0.00092 0.00076 0.00183 2.04574 A11 2.08786 -0.00002 0.00122 -0.00037 0.00089 2.08875 A12 2.11021 -0.00010 -0.00060 -0.00016 -0.00084 2.10937 A13 2.08512 0.00012 -0.00062 0.00053 -0.00005 2.08507 A14 2.09869 -0.00004 -0.00113 -0.00008 -0.00122 2.09747 A15 2.08810 0.00012 0.00056 0.00012 0.00070 2.08880 A16 2.09640 -0.00008 0.00057 -0.00004 0.00052 2.09692 A17 2.09458 -0.00010 0.00064 -0.00008 0.00054 2.09512 A18 2.09162 0.00017 0.00048 0.00023 0.00074 2.09236 A19 2.09697 -0.00007 -0.00111 -0.00015 -0.00127 2.09570 A20 2.11160 -0.00006 -0.00073 -0.00039 -0.00116 2.11044 A21 2.08475 0.00006 0.00148 0.00017 0.00167 2.08642 A22 2.08682 0.00000 -0.00075 0.00022 -0.00051 2.08631 A23 2.00421 -0.00127 -0.00967 0.00025 -0.01027 1.99394 A24 1.88466 0.00052 0.00353 -0.00214 0.00160 1.88625 A25 1.78042 0.00008 -0.00062 0.00011 -0.00016 1.78026 A26 1.93563 0.00026 0.00054 -0.00017 0.00045 1.93607 A27 1.94452 0.00051 0.00618 0.00138 0.00783 1.95235 A28 1.90678 -0.00009 0.00023 0.00055 0.00070 1.90748 A29 1.98946 0.00158 -0.00283 0.00546 0.00242 1.99188 A30 1.88042 -0.00073 -0.00450 -0.00328 -0.00781 1.87261 A31 1.86148 0.00001 0.00576 0.00731 0.01316 1.87464 A32 1.92960 -0.00028 -0.00211 -0.00300 -0.00514 1.92446 A33 1.92972 -0.00063 0.00237 -0.00255 -0.00018 1.92954 A34 1.86781 -0.00003 0.00175 -0.00423 -0.00247 1.86534 D1 -0.92768 -0.00077 0.03688 -0.01903 0.01782 -0.90985 D2 0.99924 0.00074 0.04709 -0.01189 0.03489 1.03413 D3 -0.84653 -0.00008 -0.05479 0.01084 -0.04368 -0.89021 D4 1.32293 -0.00023 -0.05819 0.00911 -0.04908 1.27384 D5 -2.95221 -0.00009 -0.05685 0.00895 -0.04776 -2.99997 D6 -0.67098 -0.00005 -0.02052 0.00543 -0.01493 -0.68591 D7 1.47727 0.00012 -0.02856 0.00281 -0.02564 1.45163 D8 -2.80560 -0.00026 -0.02584 -0.00005 -0.02583 -2.83143 D9 1.32799 -0.00011 -0.01680 0.00881 -0.00802 1.31997 D10 -2.80695 0.00006 -0.02484 0.00619 -0.01873 -2.82568 D11 -0.80664 -0.00032 -0.02212 0.00333 -0.01891 -0.82555 D12 0.02226 0.00012 0.00101 -0.00271 -0.00174 0.02052 D13 -3.12334 0.00016 -0.00566 -0.00398 -0.00969 -3.13303 D14 -3.12890 0.00017 -0.00026 -0.00485 -0.00518 -3.13407 D15 0.00869 0.00022 -0.00693 -0.00612 -0.01313 -0.00444 D16 3.12743 -0.00002 -0.00162 0.00096 -0.00067 3.12677 D17 -0.01450 -0.00009 -0.00025 0.00135 0.00113 -0.01337 D18 -0.00534 -0.00006 -0.00042 0.00294 0.00257 -0.00276 D19 3.13591 -0.00013 0.00095 0.00334 0.00437 3.14028 D20 0.24277 0.00042 0.03241 -0.00049 0.03183 0.27460 D21 -1.89953 0.00047 0.03458 0.00232 0.03702 -1.86251 D22 2.25559 0.00004 0.02966 0.00078 0.03033 2.28592 D23 -2.90810 0.00047 0.03116 -0.00257 0.02847 -2.87963 D24 1.23279 0.00052 0.03333 0.00024 0.03366 1.26644 D25 -0.89528 0.00009 0.02841 -0.00130 0.02696 -0.86831 D26 -0.01509 -0.00007 -0.00198 0.00218 0.00023 -0.01487 D27 3.13240 -0.00001 -0.00210 0.00157 -0.00053 3.13186 D28 3.13024 -0.00012 0.00423 0.00337 0.00767 3.13791 D29 -0.00546 -0.00005 0.00411 0.00276 0.00691 0.00146 D30 0.27019 0.00015 0.00330 0.00314 0.00634 0.27653 D31 -1.85105 0.00018 0.01286 0.00579 0.01865 -1.83241 D32 2.36689 0.00079 0.01053 0.01452 0.02501 2.39190 D33 -2.87534 0.00020 -0.00325 0.00189 -0.00147 -2.87682 D34 1.28660 0.00023 0.00631 0.00454 0.01083 1.29743 D35 -0.77864 0.00084 0.00398 0.01327 0.01720 -0.76144 D36 3.14116 0.00003 0.00005 0.00008 0.00012 3.14128 D37 -0.00105 0.00001 0.00042 0.00063 0.00105 0.00000 D38 -0.00078 -0.00004 0.00142 0.00048 0.00191 0.00114 D39 3.14019 -0.00006 0.00179 0.00103 0.00285 -3.14014 D40 -3.13760 0.00002 -0.00066 -0.00062 -0.00128 -3.13888 D41 0.00848 0.00004 -0.00136 -0.00119 -0.00257 0.00591 D42 0.00337 0.00000 -0.00029 -0.00007 -0.00035 0.00302 D43 -3.13374 0.00002 -0.00099 -0.00064 -0.00164 -3.13537 D44 -0.00036 0.00000 0.00216 -0.00022 0.00195 0.00159 D45 3.13533 -0.00006 0.00229 0.00040 0.00272 3.13804 D46 -3.13746 0.00001 0.00146 -0.00079 0.00066 -3.13681 D47 -0.00177 -0.00005 0.00158 -0.00018 0.00142 -0.00035 Item Value Threshold Converged? Maximum Force 0.009357 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.053949 0.001800 NO RMS Displacement 0.013613 0.001200 NO Predicted change in Energy=-2.066354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.432036 2.179535 -0.441698 2 16 0 -1.440217 1.134621 0.400173 3 8 0 -1.592629 1.317602 1.848494 4 6 0 -4.480590 0.862686 -0.079038 5 6 0 -3.778457 -0.351420 -0.037408 6 6 0 -5.888647 0.851735 -0.080760 7 1 0 -6.435542 1.794220 -0.099033 8 6 0 -6.593424 -0.348655 -0.057665 9 1 0 -7.681572 -0.344173 -0.058957 10 6 0 -5.894804 -1.562976 -0.032359 11 1 0 -6.439977 -2.505194 -0.016773 12 6 0 -4.502972 -1.562224 -0.023330 13 1 0 -3.965777 -2.509132 -0.000284 14 6 0 -3.820288 2.212488 -0.106952 15 6 0 -2.293158 -0.446772 -0.021407 16 1 0 -3.926690 2.726800 0.872455 17 1 0 -4.236275 2.860420 -0.909227 18 1 0 -1.919781 -0.767747 -1.010072 19 1 0 -1.960445 -1.207771 0.710287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.668621 0.000000 3 O 2.586989 1.467769 0.000000 4 C 2.462150 3.089897 3.501806 0.000000 5 C 2.895174 2.804846 3.334682 1.403132 0.000000 6 C 3.720415 4.483286 4.732317 1.408100 2.429477 7 H 4.036576 5.063354 5.241549 2.165639 3.415798 8 C 4.884299 5.381939 5.605159 2.435543 2.815041 9 H 5.837227 6.430564 6.593565 3.420994 3.903182 10 C 5.115145 5.225654 5.508543 2.808205 2.438610 11 H 6.179873 6.198363 6.449013 3.896882 3.423866 12 C 4.297041 4.102779 4.501913 2.425653 1.411087 13 H 4.952858 4.451489 4.867618 3.411802 2.166146 14 C 1.428420 2.661524 3.096297 1.502911 2.565192 15 C 2.663347 1.845547 2.664636 2.550071 1.488442 16 H 2.064095 2.990089 2.895917 2.164963 3.213294 17 H 1.984305 3.537068 4.119973 2.177118 3.359402 18 H 3.044984 2.416150 3.553464 3.175356 2.138710 19 H 3.608782 2.419424 2.794335 3.355735 2.144190 6 7 8 9 10 6 C 0.000000 7 H 1.089820 0.000000 8 C 1.392185 2.149082 0.000000 9 H 2.155285 2.475262 1.088159 0.000000 10 C 2.415204 3.401119 1.401173 2.163037 0.000000 11 H 3.402503 4.300203 2.162377 2.492659 1.088683 12 C 2.783988 3.873793 2.417419 3.404176 1.391861 13 H 3.872897 4.962694 3.402276 4.300886 2.148810 14 C 2.475973 2.648502 3.775204 4.631235 4.308516 15 C 3.823242 4.710352 4.301538 5.389522 3.770661 16 H 2.876415 2.847426 4.175526 4.939387 4.805657 17 H 2.729745 2.574873 4.071790 4.781469 4.804794 18 H 4.386142 5.271221 4.788074 5.855107 4.170026 19 H 4.505340 5.449169 4.774130 5.836851 4.019561 11 12 13 14 15 11 H 0.000000 12 C 2.154350 0.000000 13 H 2.474258 1.088919 0.000000 14 C 5.396983 3.836860 4.725065 0.000000 15 C 4.629604 2.475382 2.655453 3.067752 0.000000 16 H 5.872060 4.419305 5.308312 1.111340 3.679534 17 H 5.868781 4.518375 5.452654 1.111983 3.937187 18 H 4.943434 2.877105 2.870226 3.648199 1.104489 19 H 4.719971 2.669883 2.493954 3.978073 1.106885 16 17 18 19 16 H 0.000000 17 H 1.813309 0.000000 18 H 4.447859 4.305800 0.000000 19 H 4.401507 4.934815 1.776207 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 8 0 1.674365 1.093476 -0.714615 2 16 0 2.214605 -0.364230 -0.108373 3 8 0 2.354192 -0.306890 1.351618 4 6 0 -0.673668 0.732885 -0.067389 5 6 0 -0.572909 -0.659694 -0.206494 6 6 0 -1.931425 1.318230 0.173783 7 1 0 -2.009388 2.398377 0.295902 8 6 0 -3.078912 0.534669 0.260305 9 1 0 -4.045257 0.998654 0.447347 10 6 0 -2.983574 -0.854685 0.105737 11 1 0 -3.877470 -1.472812 0.169763 12 6 0 -1.743716 -1.443204 -0.125935 13 1 0 -1.675668 -2.523791 -0.241894 14 6 0 0.498767 1.670066 -0.143741 15 6 0 0.709131 -1.374891 -0.452110 16 1 0 0.760546 2.061208 0.863014 17 1 0 0.303039 2.523046 -0.829759 18 1 0 0.767957 -1.704023 -1.504777 19 1 0 0.771934 -2.285925 0.173403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1813511 0.7250158 0.6048037 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 342.5254416233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001670 -0.000571 -0.000181 Ang= 0.20 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) = -0.776479740252E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 8 -0.002759811 0.002578161 -0.001443968 2 16 0.001171276 -0.008590109 0.003223360 3 8 -0.000503203 -0.000028073 -0.003522032 4 6 -0.001126956 -0.000351519 -0.000516193 5 6 -0.000624846 -0.000872927 -0.000155099 6 6 0.000408735 -0.000029413 -0.000035502 7 1 0.000128744 0.000095082 -0.000098159 8 6 0.000016797 -0.000396148 0.000075545 9 1 -0.000044284 -0.000124270 0.000002216 10 6 -0.000328201 0.000254839 -0.000036094 11 1 -0.000152357 -0.000008888 -0.000035718 12 6 0.000145121 0.000223949 0.000338320 13 1 0.000101797 0.000019037 0.000064769 14 6 0.000082146 0.001105369 -0.000185625 15 6 0.002748603 0.007531776 0.002904223 16 1 0.000102064 -0.000072436 0.000113063 17 1 -0.000066653 -0.000116634 0.000263774 18 1 0.000422151 -0.000252594 -0.000989331 19 1 0.000278876 -0.000965200 0.000032451 ------------------------------------------------------------------- Cartesian Forces: Max 0.008590109 RMS 0.001847269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006283532 RMS 0.000893797 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -2.72D-04 DEPred=-2.07D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.4000D+00 4.2276D-01 Trust test= 1.32D+00 RLast= 1.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.01821 0.01852 0.01991 0.02028 Eigenvalues --- 0.02080 0.02123 0.02158 0.02204 0.02293 Eigenvalues --- 0.03411 0.04924 0.06624 0.07910 0.08029 Eigenvalues --- 0.08685 0.11675 0.12373 0.12809 0.13771 Eigenvalues --- 0.15999 0.16001 0.16016 0.16476 0.18775 Eigenvalues --- 0.21965 0.22014 0.22710 0.24165 0.24687 Eigenvalues --- 0.26664 0.35170 0.37218 0.37230 0.37231 Eigenvalues --- 0.37240 0.37243 0.37375 0.37865 0.38735 Eigenvalues --- 0.39603 0.39959 0.41745 0.43397 0.44485 Eigenvalues --- 0.48372 0.49726 0.53712 0.61851 0.78531 Eigenvalues --- 1.15087 RFO step: Lambda=-1.12779419D-04 EMin= 4.51740733D-03 Quartic linear search produced a step of 0.59640. Iteration 1 RMS(Cart)= 0.00964761 RMS(Int)= 0.00007583 Iteration 2 RMS(Cart)= 0.00006440 RMS(Int)= 0.00004834 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15324 0.00415 -0.00083 0.00223 0.00139 3.15463 R2 2.69932 0.00020 0.00362 -0.00026 0.00330 2.70263 R3 2.77368 -0.00343 0.00194 -0.00226 -0.00032 2.77336 R4 3.48758 -0.00628 -0.01185 -0.00900 -0.02082 3.46676 R5 2.65153 0.00034 0.00120 0.00025 0.00145 2.65299 R6 2.66092 -0.00038 -0.00034 -0.00066 -0.00101 2.65992 R7 2.84009 0.00065 -0.00020 0.00097 0.00074 2.84083 R8 2.66657 -0.00012 -0.00033 -0.00028 -0.00061 2.66596 R9 2.81275 0.00118 0.00165 0.00110 0.00280 2.81555 R10 2.05946 0.00002 -0.00037 0.00006 -0.00031 2.05915 R11 2.63085 0.00028 -0.00013 0.00028 0.00016 2.63101 R12 2.05632 0.00004 -0.00004 -0.00001 -0.00005 2.05628 R13 2.64783 -0.00032 -0.00010 -0.00083 -0.00091 2.64692 R14 2.05731 0.00008 -0.00009 0.00007 -0.00001 2.05730 R15 2.63024 0.00035 -0.00023 0.00035 0.00013 2.63036 R16 2.05776 0.00004 -0.00039 0.00007 -0.00032 2.05744 R17 2.10013 0.00006 0.00003 0.00007 0.00010 2.10023 R18 2.10134 -0.00023 -0.00099 -0.00053 -0.00152 2.09982 R19 2.08718 0.00110 0.00181 0.00250 0.00431 2.09149 R20 2.09171 0.00077 -0.00043 0.00167 0.00124 2.09295 A1 2.06450 0.00029 -0.00718 0.00384 -0.00360 2.06090 A2 1.93698 -0.00087 0.00274 -0.00384 -0.00104 1.93594 A3 1.71795 -0.00012 -0.00523 0.00237 -0.00298 1.71497 A4 1.85901 -0.00015 0.01057 -0.00140 0.00916 1.86817 A5 2.08713 0.00014 -0.00003 0.00000 0.00000 2.08713 A6 2.16257 -0.00052 -0.00279 -0.00048 -0.00340 2.15917 A7 2.03342 0.00038 0.00280 0.00044 0.00333 2.03675 A8 2.07811 -0.00021 0.00038 -0.00016 0.00021 2.07833 A9 2.15928 0.00014 -0.00151 -0.00064 -0.00219 2.15708 A10 2.04574 0.00007 0.00109 0.00080 0.00193 2.04767 A11 2.08875 -0.00018 0.00053 -0.00059 -0.00005 2.08869 A12 2.10937 0.00003 -0.00050 0.00018 -0.00035 2.10902 A13 2.08507 0.00015 -0.00003 0.00042 0.00040 2.08547 A14 2.09747 0.00015 -0.00073 0.00050 -0.00022 2.09725 A15 2.08880 -0.00004 0.00042 -0.00005 0.00037 2.08916 A16 2.09692 -0.00011 0.00031 -0.00045 -0.00014 2.09677 A17 2.09512 -0.00014 0.00032 -0.00049 -0.00017 2.09495 A18 2.09236 0.00001 0.00044 0.00000 0.00044 2.09280 A19 2.09570 0.00013 -0.00076 0.00049 -0.00027 2.09543 A20 2.11044 0.00007 -0.00069 0.00009 -0.00061 2.10983 A21 2.08642 -0.00013 0.00099 -0.00024 0.00076 2.08718 A22 2.08631 0.00007 -0.00030 0.00015 -0.00015 2.08617 A23 1.99394 -0.00068 -0.00612 0.00120 -0.00514 1.98880 A24 1.88625 0.00039 0.00095 -0.00103 -0.00005 1.88621 A25 1.78026 0.00011 -0.00010 0.00050 0.00052 1.78078 A26 1.93607 -0.00004 0.00027 -0.00061 -0.00033 1.93574 A27 1.95235 0.00026 0.00467 -0.00046 0.00427 1.95662 A28 1.90748 -0.00001 0.00042 0.00046 0.00085 1.90833 A29 1.99188 0.00129 0.00144 0.00343 0.00481 1.99669 A30 1.87261 -0.00037 -0.00466 0.00012 -0.00453 1.86808 A31 1.87464 -0.00020 0.00785 0.00239 0.01022 1.88486 A32 1.92446 -0.00036 -0.00306 -0.00198 -0.00505 1.91940 A33 1.92954 -0.00037 -0.00011 -0.00117 -0.00137 1.92817 A34 1.86534 -0.00006 -0.00147 -0.00307 -0.00453 1.86082 D1 -0.90985 0.00033 0.01063 -0.00837 0.00224 -0.90762 D2 1.03413 -0.00017 0.02081 -0.01001 0.01072 1.04485 D3 -0.89021 0.00041 -0.02605 0.00794 -0.01807 -0.90828 D4 1.27384 0.00019 -0.02927 0.00720 -0.02209 1.25175 D5 -2.99997 0.00037 -0.02848 0.00755 -0.02091 -3.02088 D6 -0.68591 0.00052 -0.00891 0.00476 -0.00408 -0.68999 D7 1.45163 0.00064 -0.01529 0.00456 -0.01070 1.44093 D8 -2.83143 0.00029 -0.01540 0.00224 -0.01320 -2.84463 D9 1.31997 -0.00051 -0.00478 0.00111 -0.00364 1.31633 D10 -2.82568 -0.00039 -0.01117 0.00091 -0.01026 -2.83594 D11 -0.82555 -0.00074 -0.01128 -0.00141 -0.01277 -0.83832 D12 0.02052 0.00005 -0.00104 -0.00368 -0.00474 0.01578 D13 -3.13303 0.00017 -0.00578 -0.00320 -0.00900 3.14116 D14 -3.13407 -0.00003 -0.00309 -0.00687 -0.00997 3.13914 D15 -0.00444 0.00009 -0.00783 -0.00639 -0.01423 -0.01867 D16 3.12677 0.00001 -0.00040 0.00216 0.00176 3.12852 D17 -0.01337 -0.00006 0.00067 0.00204 0.00272 -0.01065 D18 -0.00276 0.00008 0.00153 0.00512 0.00667 0.00391 D19 3.14028 0.00002 0.00261 0.00500 0.00764 -3.13526 D20 0.27460 0.00038 0.01899 0.00149 0.02045 0.29505 D21 -1.86251 0.00039 0.02208 0.00244 0.02454 -1.83797 D22 2.28592 0.00025 0.01809 0.00260 0.02065 2.30657 D23 -2.87963 0.00030 0.01698 -0.00161 0.01534 -2.86429 D24 1.26644 0.00032 0.02007 -0.00066 0.01943 1.28587 D25 -0.86831 0.00018 0.01608 -0.00049 0.01554 -0.85278 D26 -0.01487 0.00001 0.00014 0.00308 0.00323 -0.01164 D27 3.13186 0.00004 -0.00032 0.00270 0.00238 3.13425 D28 3.13791 -0.00011 0.00458 0.00264 0.00725 -3.13802 D29 0.00146 -0.00007 0.00412 0.00226 0.00641 0.00786 D30 0.27653 0.00012 0.00378 0.00293 0.00669 0.28322 D31 -1.83241 -0.00004 0.01112 0.00186 0.01298 -1.81942 D32 2.39190 0.00049 0.01492 0.00760 0.02250 2.41440 D33 -2.87682 0.00023 -0.00088 0.00340 0.00249 -2.87433 D34 1.29743 0.00008 0.00646 0.00233 0.00878 1.30621 D35 -0.76144 0.00061 0.01026 0.00806 0.01829 -0.74315 D36 3.14128 0.00004 0.00007 -0.00009 -0.00003 3.14125 D37 0.00000 0.00002 0.00063 0.00031 0.00094 0.00093 D38 0.00114 -0.00003 0.00114 -0.00021 0.00094 0.00208 D39 -3.14014 -0.00005 0.00170 0.00019 0.00190 -3.13824 D40 -3.13888 0.00001 -0.00077 -0.00078 -0.00155 -3.14043 D41 0.00591 0.00004 -0.00153 -0.00095 -0.00250 0.00341 D42 0.00302 -0.00001 -0.00021 -0.00038 -0.00058 0.00244 D43 -3.13537 0.00002 -0.00098 -0.00056 -0.00153 -3.13691 D44 0.00159 -0.00004 0.00116 -0.00075 0.00041 0.00200 D45 3.13804 -0.00008 0.00162 -0.00037 0.00126 3.13930 D46 -3.13681 -0.00001 0.00039 -0.00092 -0.00054 -3.13734 D47 -0.00035 -0.00005 0.00085 -0.00055 0.00031 -0.00004 Item Value Threshold Converged? Maximum Force 0.006284 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.033252 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-1.030115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.433342 2.171530 -0.449033 2 16 0 -1.441226 1.128803 0.396652 3 8 0 -1.585969 1.325746 1.843757 4 6 0 -4.483695 0.863408 -0.080692 5 6 0 -3.780206 -0.350573 -0.032826 6 6 0 -5.891178 0.851048 -0.089876 7 1 0 -6.438758 1.792800 -0.114638 8 6 0 -6.594526 -0.350238 -0.064813 9 1 0 -7.682632 -0.346982 -0.071907 10 6 0 -5.895142 -1.563295 -0.028865 11 1 0 -6.439662 -2.505829 -0.010240 12 6 0 -4.503292 -1.561794 -0.014282 13 1 0 -3.965959 -2.508232 0.015848 14 6 0 -3.819968 2.212101 -0.101174 15 6 0 -2.293118 -0.441611 -0.019973 16 1 0 -3.913330 2.715158 0.885440 17 1 0 -4.237857 2.871844 -0.891631 18 1 0 -1.924981 -0.755991 -1.015252 19 1 0 -1.958443 -1.213850 0.699951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.669358 0.000000 3 O 2.586557 1.467600 0.000000 4 C 2.459838 3.091101 3.509142 0.000000 5 C 2.889338 2.800684 3.338605 1.403901 0.000000 6 C 3.718776 4.485079 4.743322 1.407568 2.429682 7 H 4.037154 5.067310 5.253857 2.164992 3.415939 8 C 4.880819 5.381172 5.615800 2.434912 2.814502 9 H 5.834396 6.430602 6.605838 3.420281 3.902624 10 C 5.109748 5.221669 5.515637 2.807803 2.437964 11 H 6.174206 6.193583 6.455742 3.896476 3.423207 12 C 4.290852 4.096880 4.505660 2.426190 1.410764 13 H 4.946231 4.443795 4.868777 3.412525 2.166187 14 C 1.430169 2.660785 3.091785 1.503305 2.563894 15 C 2.651841 1.834529 2.664038 2.550566 1.489927 16 H 2.065602 2.977706 2.874969 2.165111 3.203067 17 H 1.985600 3.538221 4.111603 2.179879 3.366150 18 H 3.024800 2.404151 3.552814 3.169049 2.138079 19 H 3.606451 2.418166 2.810084 3.361740 2.145000 6 7 8 9 10 6 C 0.000000 7 H 1.089657 0.000000 8 C 1.392270 2.149269 0.000000 9 H 2.155205 2.475422 1.088134 0.000000 10 C 2.415117 3.400918 1.400692 2.162496 0.000000 11 H 3.402322 4.299896 2.161836 2.491866 1.088677 12 C 2.784555 3.874196 2.417371 3.404011 1.391927 13 H 3.873294 4.962926 3.401884 4.300275 2.148640 14 C 2.478407 2.652179 3.776913 4.633566 4.308734 15 C 3.823858 4.710401 4.302612 5.390595 3.772642 16 H 2.887565 2.868569 4.181919 4.949834 4.802988 17 H 2.731282 2.571385 4.076682 4.785318 4.812631 18 H 4.378312 5.261333 4.782533 5.848738 4.169758 19 H 4.511544 5.456804 4.777442 5.840682 4.018816 11 12 13 14 15 11 H 0.000000 12 C 2.154239 0.000000 13 H 2.473842 1.088752 0.000000 14 C 5.397214 3.836243 4.724040 0.000000 15 C 4.631945 2.477844 2.659060 3.062686 0.000000 16 H 5.868841 4.410201 5.295542 1.111391 3.661973 17 H 5.877428 4.527399 5.462844 1.111177 3.939642 18 H 4.945131 2.880789 2.880817 3.638143 1.106770 19 H 4.717510 2.665980 2.484661 3.980479 1.107543 16 17 18 19 16 H 0.000000 17 H 1.813243 0.000000 18 H 4.428887 4.304169 0.000000 19 H 4.392390 4.941837 1.775577 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 8 0 1.668551 1.091138 -0.718290 2 16 0 2.211797 -0.365780 -0.110812 3 8 0 2.363639 -0.301573 1.347499 4 6 0 -0.676348 0.734914 -0.066095 5 6 0 -0.572058 -0.658508 -0.201876 6 6 0 -1.935867 1.317942 0.168295 7 1 0 -2.016745 2.398187 0.286114 8 6 0 -3.081450 0.531433 0.254652 9 1 0 -4.049589 0.993679 0.436504 10 6 0 -2.982018 -0.857997 0.107907 11 1 0 -3.874462 -1.478059 0.173370 12 6 0 -1.740415 -1.444848 -0.119006 13 1 0 -1.669974 -2.525633 -0.230004 14 6 0 0.498741 1.670073 -0.133684 15 6 0 0.713812 -1.368462 -0.451644 16 1 0 0.767516 2.043111 0.878143 17 1 0 0.307403 2.534142 -0.805613 18 1 0 0.770589 -1.686631 -1.510174 19 1 0 0.772609 -2.290121 0.159697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1860152 0.7249441 0.6047739 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 342.5761173965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000301 -0.000467 Ang= -0.06 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) = -0.777890903018E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 8 -0.003948638 0.003220799 -0.001208540 2 16 0.003343978 -0.005813950 0.003687636 3 8 -0.000903965 -0.000229485 -0.003242104 4 6 -0.000695559 -0.000462613 -0.000306331 5 6 -0.000324790 -0.000526964 -0.000216911 6 6 0.000564976 0.000188068 0.000041743 7 1 0.000065090 0.000161432 -0.000123724 8 6 -0.000231298 -0.000337178 0.000120692 9 1 -0.000094833 -0.000106879 -0.000013972 10 6 -0.000430911 0.000019929 -0.000079117 11 1 -0.000158869 -0.000054624 -0.000015508 12 6 0.000476838 0.000432262 0.000250540 13 1 0.000161186 -0.000025587 0.000068529 14 6 0.001144343 0.000613621 -0.000296987 15 6 0.000768522 0.004058655 0.001638667 16 1 -0.000011736 -0.000039532 0.000029560 17 1 -0.000180577 -0.000175422 0.000136585 18 1 0.000138631 -0.000359563 -0.000599776 19 1 0.000317612 -0.000562968 0.000129019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005813950 RMS 0.001465960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004526345 RMS 0.000697778 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.41D-04 DEPred=-1.03D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 2.4000D+00 2.4934D-01 Trust test= 1.37D+00 RLast= 8.31D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00434 0.01734 0.01832 0.01942 0.02027 Eigenvalues --- 0.02041 0.02123 0.02158 0.02207 0.02293 Eigenvalues --- 0.03413 0.04970 0.06678 0.07906 0.07943 Eigenvalues --- 0.08830 0.11743 0.12385 0.12793 0.13977 Eigenvalues --- 0.15998 0.16000 0.16016 0.16524 0.18817 Eigenvalues --- 0.21990 0.22284 0.22698 0.23978 0.24679 Eigenvalues --- 0.24876 0.34874 0.37218 0.37230 0.37231 Eigenvalues --- 0.37236 0.37243 0.37374 0.37968 0.38391 Eigenvalues --- 0.39718 0.39908 0.41685 0.43007 0.44518 Eigenvalues --- 0.48389 0.50420 0.53633 0.61265 0.76178 Eigenvalues --- 1.02795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.27431580D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64360 -0.64360 Iteration 1 RMS(Cart)= 0.00842580 RMS(Int)= 0.00003849 Iteration 2 RMS(Cart)= 0.00004180 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15463 0.00453 0.00090 0.00380 0.00470 3.15933 R2 2.70263 -0.00078 0.00213 -0.00148 0.00063 2.70326 R3 2.77336 -0.00314 -0.00020 -0.00181 -0.00201 2.77135 R4 3.46676 -0.00297 -0.01340 -0.00220 -0.01559 3.45117 R5 2.65299 0.00008 0.00094 0.00011 0.00104 2.65402 R6 2.65992 -0.00030 -0.00065 -0.00045 -0.00110 2.65881 R7 2.84083 0.00046 0.00048 0.00087 0.00133 2.84216 R8 2.66596 -0.00028 -0.00039 -0.00064 -0.00104 2.66492 R9 2.81555 0.00048 0.00181 0.00015 0.00197 2.81752 R10 2.05915 0.00011 -0.00020 0.00022 0.00002 2.05917 R11 2.63101 0.00049 0.00010 0.00060 0.00071 2.63172 R12 2.05628 0.00009 -0.00003 0.00014 0.00011 2.05638 R13 2.64692 -0.00007 -0.00058 0.00013 -0.00045 2.64647 R14 2.05730 0.00013 -0.00001 0.00018 0.00017 2.05747 R15 2.63036 0.00058 0.00008 0.00062 0.00070 2.63106 R16 2.05744 0.00010 -0.00020 0.00017 -0.00003 2.05741 R17 2.10023 0.00001 0.00006 0.00008 0.00015 2.10037 R18 2.09982 -0.00013 -0.00098 -0.00012 -0.00110 2.09872 R19 2.09149 0.00069 0.00277 0.00120 0.00398 2.09547 R20 2.09295 0.00057 0.00080 0.00105 0.00185 2.09480 A1 2.06090 0.00008 -0.00232 0.00028 -0.00210 2.05880 A2 1.93594 -0.00087 -0.00067 -0.00500 -0.00566 1.93028 A3 1.71497 -0.00025 -0.00192 0.00083 -0.00109 1.71388 A4 1.86817 -0.00076 0.00590 -0.00304 0.00284 1.87100 A5 2.08713 0.00015 0.00000 0.00017 0.00018 2.08731 A6 2.15917 -0.00013 -0.00219 -0.00017 -0.00241 2.15676 A7 2.03675 -0.00002 0.00214 -0.00005 0.00213 2.03888 A8 2.07833 -0.00009 0.00014 0.00005 0.00018 2.07851 A9 2.15708 0.00022 -0.00141 -0.00027 -0.00170 2.15538 A10 2.04767 -0.00013 0.00124 0.00023 0.00149 2.04916 A11 2.08869 -0.00017 -0.00003 -0.00033 -0.00036 2.08834 A12 2.10902 0.00006 -0.00022 0.00003 -0.00021 2.10881 A13 2.08547 0.00011 0.00026 0.00030 0.00056 2.08603 A14 2.09725 0.00018 -0.00014 0.00033 0.00019 2.09744 A15 2.08916 -0.00014 0.00024 -0.00021 0.00003 2.08919 A16 2.09677 -0.00004 -0.00009 -0.00012 -0.00022 2.09656 A17 2.09495 -0.00007 -0.00011 -0.00017 -0.00028 2.09468 A18 2.09280 -0.00009 0.00029 -0.00010 0.00019 2.09299 A19 2.09543 0.00016 -0.00018 0.00027 0.00009 2.09552 A20 2.10983 0.00011 -0.00039 0.00010 -0.00030 2.10953 A21 2.08718 -0.00019 0.00049 -0.00037 0.00012 2.08730 A22 2.08617 0.00007 -0.00010 0.00027 0.00018 2.08635 A23 1.98880 -0.00017 -0.00331 0.00085 -0.00254 1.98626 A24 1.88621 0.00027 -0.00003 0.00024 0.00022 1.88643 A25 1.78078 0.00005 0.00033 0.00062 0.00099 1.78177 A26 1.93574 -0.00021 -0.00021 -0.00087 -0.00107 1.93468 A27 1.95662 0.00005 0.00275 -0.00096 0.00181 1.95842 A28 1.90833 0.00004 0.00055 0.00026 0.00080 1.90913 A29 1.99669 0.00078 0.00310 0.00121 0.00428 2.00097 A30 1.86808 0.00000 -0.00292 0.00194 -0.00097 1.86711 A31 1.88486 -0.00029 0.00658 -0.00031 0.00625 1.89111 A32 1.91940 -0.00032 -0.00325 -0.00114 -0.00440 1.91501 A33 1.92817 -0.00014 -0.00088 -0.00013 -0.00109 1.92708 A34 1.86082 -0.00007 -0.00291 -0.00170 -0.00462 1.85620 D1 -0.90762 0.00072 0.00144 0.00092 0.00234 -0.90528 D2 1.04485 -0.00051 0.00690 -0.00363 0.00325 1.04810 D3 -0.90828 0.00051 -0.01163 0.00135 -0.01027 -0.91854 D4 1.25175 0.00033 -0.01422 0.00100 -0.01322 1.23853 D5 -3.02088 0.00050 -0.01346 0.00167 -0.01178 -3.03266 D6 -0.68999 0.00060 -0.00263 0.00157 -0.00103 -0.69101 D7 1.44093 0.00070 -0.00689 0.00231 -0.00457 1.43636 D8 -2.84463 0.00048 -0.00850 0.00115 -0.00738 -2.85201 D9 1.31633 -0.00067 -0.00234 -0.00445 -0.00678 1.30955 D10 -2.83594 -0.00058 -0.00660 -0.00372 -0.01032 -2.84626 D11 -0.83832 -0.00080 -0.00822 -0.00488 -0.01313 -0.85145 D12 0.01578 0.00002 -0.00305 -0.00313 -0.00619 0.00959 D13 3.14116 0.00016 -0.00579 -0.00253 -0.00833 3.13283 D14 3.13914 -0.00008 -0.00642 -0.00576 -0.01217 3.12697 D15 -0.01867 0.00005 -0.00916 -0.00516 -0.01431 -0.03298 D16 3.12852 0.00002 0.00113 0.00239 0.00352 3.13204 D17 -0.01065 -0.00004 0.00175 0.00190 0.00365 -0.00700 D18 0.00391 0.00012 0.00429 0.00484 0.00915 0.01305 D19 -3.13526 0.00006 0.00492 0.00434 0.00928 -3.12599 D20 0.29505 0.00033 0.01316 0.00395 0.01710 0.31215 D21 -1.83797 0.00025 0.01579 0.00367 0.01947 -1.81850 D22 2.30657 0.00032 0.01329 0.00465 0.01792 2.32449 D23 -2.86429 0.00023 0.00987 0.00139 0.01126 -2.85304 D24 1.28587 0.00015 0.01251 0.00112 0.01363 1.29950 D25 -0.85278 0.00022 0.01000 0.00209 0.01208 -0.84070 D26 -0.01164 0.00003 0.00208 0.00255 0.00463 -0.00701 D27 3.13425 0.00006 0.00153 0.00239 0.00392 3.13817 D28 -3.13802 -0.00010 0.00467 0.00199 0.00666 -3.13136 D29 0.00786 -0.00007 0.00412 0.00183 0.00596 0.01383 D30 0.28322 0.00013 0.00430 0.00251 0.00681 0.29003 D31 -1.81942 -0.00017 0.00836 0.00001 0.00838 -1.81104 D32 2.41440 0.00020 0.01448 0.00287 0.01734 2.43174 D33 -2.87433 0.00027 0.00160 0.00310 0.00469 -2.86964 D34 1.30621 -0.00003 0.00565 0.00060 0.00626 1.31248 D35 -0.74315 0.00033 0.01177 0.00346 0.01522 -0.72793 D36 3.14125 0.00004 -0.00002 0.00009 0.00008 3.14133 D37 0.00093 0.00002 0.00060 0.00002 0.00063 0.00156 D38 0.00208 -0.00003 0.00061 -0.00040 0.00021 0.00228 D39 -3.13824 -0.00005 0.00123 -0.00047 0.00076 -3.13748 D40 -3.14043 -0.00001 -0.00100 -0.00067 -0.00167 3.14108 D41 0.00341 0.00003 -0.00161 -0.00065 -0.00226 0.00115 D42 0.00244 -0.00003 -0.00038 -0.00075 -0.00112 0.00131 D43 -3.13691 0.00001 -0.00099 -0.00072 -0.00171 -3.13862 D44 0.00200 -0.00005 0.00026 -0.00064 -0.00038 0.00162 D45 3.13930 -0.00009 0.00081 -0.00049 0.00032 3.13962 D46 -3.13734 -0.00001 -0.00035 -0.00062 -0.00097 -3.13831 D47 -0.00004 -0.00005 0.00020 -0.00047 -0.00027 -0.00031 Item Value Threshold Converged? Maximum Force 0.004526 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.030956 0.001800 NO RMS Displacement 0.008434 0.001200 NO Predicted change in Energy=-5.877775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.434758 2.169295 -0.451583 2 16 0 -1.440282 1.123723 0.392732 3 8 0 -1.585610 1.327448 1.837759 4 6 0 -4.485562 0.864047 -0.083282 5 6 0 -3.781057 -0.349768 -0.030322 6 6 0 -5.892398 0.850797 -0.098855 7 1 0 -6.440075 1.792285 -0.130896 8 6 0 -6.595099 -0.351235 -0.070774 9 1 0 -7.683219 -0.349102 -0.082938 10 6 0 -5.895096 -1.563312 -0.024572 11 1 0 -6.439305 -2.506042 -0.001979 12 6 0 -4.502929 -1.560962 -0.005578 13 1 0 -3.965034 -2.506786 0.032229 14 6 0 -3.819488 2.212470 -0.095212 15 6 0 -2.292703 -0.437532 -0.020988 16 1 0 -3.905056 2.704740 0.897618 17 1 0 -4.239777 2.881408 -0.875790 18 1 0 -1.929958 -0.749232 -1.021419 19 1 0 -1.955875 -1.218200 0.690295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.671846 0.000000 3 O 2.582798 1.466536 0.000000 4 C 2.458681 3.093178 3.509254 0.000000 5 C 2.887153 2.798102 3.335081 1.404450 0.000000 6 C 3.717274 4.487480 4.746166 1.406984 2.429777 7 H 4.035782 5.071399 5.259040 2.164258 3.415975 8 C 4.879192 5.381679 5.617424 2.434586 2.814333 9 H 5.833057 6.431931 6.609140 3.420049 3.902517 10 C 5.107702 5.219163 5.513296 2.807544 2.437598 11 H 6.172302 6.190414 6.452801 3.896309 3.422953 12 C 4.288480 4.092186 4.500172 2.426315 1.410214 13 H 4.943839 4.436770 4.860344 3.412742 2.165753 14 C 1.430504 2.661593 3.083805 1.504009 2.563347 15 C 2.645966 1.826281 2.658961 2.550808 1.490968 16 H 2.066112 2.971470 2.856681 2.165019 3.194756 17 H 1.986241 3.540590 4.101554 2.181336 3.371311 18 H 3.016179 2.397408 3.550503 3.164472 2.137384 19 H 3.606707 2.416399 2.816752 3.366525 2.145869 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.392644 2.149960 0.000000 9 H 2.155702 2.476539 1.088190 0.000000 10 C 2.415253 3.401226 1.400453 2.162196 0.000000 11 H 3.402479 4.300261 2.161527 2.491238 1.088768 12 C 2.784943 3.874597 2.417616 3.404237 1.392299 13 H 3.873665 4.963310 3.402095 4.300437 2.149072 14 C 2.480146 2.654299 3.778518 4.635754 4.309253 15 C 3.824089 4.710080 4.303549 5.391597 3.774206 16 H 2.894753 2.883875 4.184865 4.956002 4.798642 17 H 2.730964 2.565612 4.079898 4.787703 4.818733 18 H 4.371744 5.252951 4.777621 5.843017 4.168782 19 H 4.516605 5.463096 4.780508 5.844287 4.018408 11 12 13 14 15 11 H 0.000000 12 C 2.154703 0.000000 13 H 2.474508 1.088735 0.000000 14 C 5.397823 3.835872 4.723219 0.000000 15 C 4.633941 2.479401 2.661078 3.059263 0.000000 16 H 5.863783 4.401071 5.283228 1.111469 3.649300 17 H 5.884394 4.534442 5.471071 1.110596 3.941719 18 H 4.945690 2.882883 2.888027 3.633161 1.108875 19 H 4.715817 2.662556 2.475929 3.982408 1.108521 16 17 18 19 16 H 0.000000 17 H 1.813347 0.000000 18 H 4.417424 4.305580 0.000000 19 H 4.385402 4.947284 1.774984 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 8 0 1.666055 1.092876 -0.716703 2 16 0 2.210788 -0.367926 -0.113053 3 8 0 2.363778 -0.299277 1.343865 4 6 0 -0.678131 0.736484 -0.066401 5 6 0 -0.570945 -0.657534 -0.199449 6 6 0 -1.938947 1.317814 0.161639 7 1 0 -2.021969 2.398495 0.273938 8 6 0 -3.083281 0.528920 0.248840 9 1 0 -4.053099 0.989697 0.425742 10 6 0 -2.980258 -0.860822 0.110017 11 1 0 -3.871510 -1.482508 0.177770 12 6 0 -1.736782 -1.446202 -0.112679 13 1 0 -1.663582 -2.527372 -0.217835 14 6 0 0.499354 1.670444 -0.123775 15 6 0 0.717749 -1.363201 -0.453001 16 1 0 0.770254 2.028390 0.893009 17 1 0 0.310923 2.543481 -0.783870 18 1 0 0.771144 -1.674365 -1.515982 19 1 0 0.774003 -2.293200 0.147629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1888825 0.7254138 0.6048977 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 342.6417024735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 0.000017 -0.000333 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) = -0.778717330566E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 8 -0.003925498 0.003202797 -0.001178732 2 16 0.003862194 -0.003471293 0.003154889 3 8 -0.000837440 -0.000109023 -0.001945690 4 6 -0.000234998 -0.000332819 -0.000050327 5 6 -0.000020848 -0.000098346 -0.000112623 6 6 0.000456437 0.000199335 0.000053212 7 1 0.000002396 0.000117075 -0.000090258 8 6 -0.000199995 -0.000291134 0.000099567 9 1 -0.000059724 -0.000059610 -0.000018282 10 6 -0.000404512 0.000002486 -0.000077668 11 1 -0.000092559 -0.000035562 0.000006296 12 6 0.000438315 0.000356294 0.000099555 13 1 0.000110961 -0.000049601 0.000046138 14 6 0.001460484 0.000035447 -0.000310470 15 6 -0.000429776 0.001100720 0.000340403 16 1 -0.000086166 -0.000015474 -0.000013370 17 1 -0.000200925 -0.000132208 0.000028513 18 1 -0.000092606 -0.000279784 -0.000141181 19 1 0.000254261 -0.000139300 0.000110030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925498 RMS 0.001136472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171792 RMS 0.000525036 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -8.26D-05 DEPred=-5.88D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 2.4000D+00 1.9579D-01 Trust test= 1.41D+00 RLast= 6.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00392 0.01606 0.01833 0.01931 0.02029 Eigenvalues --- 0.02034 0.02123 0.02158 0.02209 0.02293 Eigenvalues --- 0.03407 0.05188 0.06753 0.07551 0.07923 Eigenvalues --- 0.08456 0.11842 0.12371 0.12765 0.13567 Eigenvalues --- 0.15998 0.16000 0.16014 0.16391 0.18895 Eigenvalues --- 0.21977 0.22161 0.22608 0.23419 0.24661 Eigenvalues --- 0.25118 0.35791 0.37211 0.37224 0.37230 Eigenvalues --- 0.37231 0.37244 0.37369 0.37704 0.38497 Eigenvalues --- 0.39828 0.39906 0.41594 0.43060 0.44543 Eigenvalues --- 0.48397 0.51590 0.52659 0.59666 0.68638 Eigenvalues --- 0.89909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.98173403D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.07657 -3.31324 1.23667 Iteration 1 RMS(Cart)= 0.00822120 RMS(Int)= 0.00004210 Iteration 2 RMS(Cart)= 0.00003813 RMS(Int)= 0.00002748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15933 0.00417 0.00804 0.00423 0.01226 3.17159 R2 2.70326 -0.00114 -0.00277 -0.00034 -0.00308 2.70018 R3 2.77135 -0.00185 -0.00378 0.00103 -0.00275 2.76860 R4 3.45117 -0.00048 -0.00662 0.00044 -0.00619 3.44498 R5 2.65402 -0.00008 0.00035 -0.00009 0.00026 2.65429 R6 2.65881 -0.00017 -0.00104 -0.00027 -0.00131 2.65750 R7 2.84216 0.00017 0.00184 0.00016 0.00203 2.84419 R8 2.66492 -0.00020 -0.00140 0.00024 -0.00117 2.66375 R9 2.81752 -0.00004 0.00062 0.00025 0.00084 2.81836 R10 2.05917 0.00010 0.00042 -0.00006 0.00036 2.05954 R11 2.63172 0.00038 0.00127 -0.00005 0.00122 2.63294 R12 2.05638 0.00006 0.00028 -0.00015 0.00013 2.05651 R13 2.64647 -0.00009 0.00019 -0.00116 -0.00098 2.64550 R14 2.05747 0.00008 0.00037 -0.00015 0.00022 2.05769 R15 2.63106 0.00047 0.00130 0.00004 0.00134 2.63240 R16 2.05741 0.00010 0.00033 0.00002 0.00035 2.05776 R17 2.10037 -0.00001 0.00018 0.00016 0.00035 2.10072 R18 2.09872 -0.00002 -0.00040 0.00012 -0.00028 2.09844 R19 2.09547 0.00018 0.00293 -0.00026 0.00267 2.09814 R20 2.09480 0.00025 0.00230 -0.00017 0.00214 2.09694 A1 2.05880 -0.00018 0.00010 -0.00394 -0.00374 2.05507 A2 1.93028 -0.00066 -0.01047 -0.00220 -0.01272 1.91756 A3 1.71388 -0.00030 0.00142 -0.00164 -0.00021 1.71367 A4 1.87100 -0.00067 -0.00544 0.00163 -0.00383 1.86717 A5 2.08731 0.00008 0.00037 -0.00017 0.00018 2.08749 A6 2.15676 0.00015 -0.00080 -0.00028 -0.00103 2.15573 A7 2.03888 -0.00023 0.00030 0.00045 0.00073 2.03960 A8 2.07851 -0.00004 0.00010 -0.00012 -0.00001 2.07850 A9 2.15538 0.00026 -0.00082 -0.00024 -0.00105 2.15434 A10 2.04916 -0.00021 0.00071 0.00034 0.00105 2.05020 A11 2.08834 -0.00010 -0.00067 0.00026 -0.00041 2.08793 A12 2.10881 0.00008 0.00000 0.00014 0.00015 2.10896 A13 2.08603 0.00002 0.00067 -0.00041 0.00026 2.08630 A14 2.09744 0.00012 0.00067 -0.00011 0.00055 2.09799 A15 2.08919 -0.00012 -0.00040 0.00015 -0.00025 2.08894 A16 2.09656 0.00000 -0.00027 -0.00003 -0.00030 2.09626 A17 2.09468 -0.00001 -0.00036 0.00002 -0.00034 2.09434 A18 2.09299 -0.00010 -0.00016 0.00002 -0.00015 2.09284 A19 2.09552 0.00011 0.00052 -0.00004 0.00048 2.09600 A20 2.10953 0.00011 0.00013 -0.00002 0.00011 2.10964 A21 2.08730 -0.00013 -0.00069 0.00050 -0.00019 2.08711 A22 2.08635 0.00002 0.00056 -0.00049 0.00008 2.08643 A23 1.98626 0.00016 0.00109 -0.00058 0.00060 1.98685 A24 1.88643 0.00018 0.00052 0.00093 0.00145 1.88788 A25 1.78177 -0.00003 0.00141 0.00064 0.00200 1.78376 A26 1.93468 -0.00026 -0.00181 -0.00080 -0.00261 1.93207 A27 1.95842 -0.00006 -0.00152 0.00026 -0.00129 1.95713 A28 1.90913 0.00005 0.00061 -0.00031 0.00030 1.90944 A29 2.00097 0.00028 0.00294 -0.00052 0.00245 2.00342 A30 1.86711 0.00022 0.00360 0.00067 0.00427 1.87138 A31 1.89111 -0.00030 0.00032 -0.00042 -0.00007 1.89104 A32 1.91501 -0.00019 -0.00288 -0.00031 -0.00319 1.91181 A33 1.92708 0.00002 -0.00056 0.00070 0.00027 1.92734 A34 1.85620 -0.00005 -0.00400 -0.00011 -0.00411 1.85208 D1 -0.90528 0.00059 0.00210 0.00552 0.00761 -0.89767 D2 1.04810 -0.00051 -0.00652 0.00590 -0.00057 1.04753 D3 -0.91854 0.00042 0.00102 -0.00687 -0.00587 -0.92441 D4 1.23853 0.00032 -0.00014 -0.00761 -0.00774 1.23080 D5 -3.03266 0.00043 0.00140 -0.00730 -0.00590 -3.03856 D6 -0.69101 0.00042 0.00291 -0.00364 -0.00078 -0.69179 D7 1.43636 0.00052 0.00374 -0.00388 -0.00014 1.43622 D8 -2.85201 0.00042 0.00100 -0.00387 -0.00281 -2.85482 D9 1.30955 -0.00062 -0.00957 -0.00622 -0.01583 1.29372 D10 -2.84626 -0.00053 -0.00874 -0.00645 -0.01519 -2.86145 D11 -0.85145 -0.00062 -0.01148 -0.00644 -0.01785 -0.86930 D12 0.00959 0.00003 -0.00699 -0.00038 -0.00736 0.00224 D13 3.13283 0.00014 -0.00616 -0.00189 -0.00804 3.12478 D14 3.12697 -0.00004 -0.01294 -0.00022 -0.01315 3.11383 D15 -0.03298 0.00007 -0.01211 -0.00173 -0.01383 -0.04681 D16 3.13204 0.00001 0.00514 0.00032 0.00546 3.13750 D17 -0.00700 -0.00004 0.00421 0.00051 0.00471 -0.00229 D18 0.01305 0.00008 0.01074 0.00017 0.01089 0.02395 D19 -3.12599 0.00002 0.00981 0.00036 0.01014 -3.11585 D20 0.31215 0.00025 0.01022 0.00512 0.01536 0.32751 D21 -1.81850 0.00010 0.01008 0.00493 0.01501 -1.80349 D22 2.32449 0.00028 0.01168 0.00573 0.01742 2.34191 D23 -2.85304 0.00019 0.00441 0.00527 0.00972 -2.84332 D24 1.29950 0.00004 0.00427 0.00508 0.00936 1.30886 D25 -0.84070 0.00021 0.00586 0.00588 0.01178 -0.82892 D26 -0.00701 0.00001 0.00561 -0.00015 0.00545 -0.00157 D27 3.13817 0.00004 0.00520 0.00001 0.00522 -3.13980 D28 -3.13136 -0.00010 0.00487 0.00127 0.00611 -3.12525 D29 0.01383 -0.00007 0.00446 0.00144 0.00588 0.01971 D30 0.29003 0.00015 0.00587 0.00176 0.00765 0.29768 D31 -1.81104 -0.00018 0.00134 0.00147 0.00282 -1.80823 D32 2.43174 -0.00002 0.00818 0.00137 0.00957 2.44131 D33 -2.86964 0.00026 0.00667 0.00027 0.00697 -2.86267 D34 1.31248 -0.00007 0.00215 -0.00002 0.00213 1.31461 D35 -0.72793 0.00009 0.00898 -0.00012 0.00889 -0.71904 D36 3.14133 0.00003 0.00019 -0.00012 0.00008 3.14140 D37 0.00156 0.00001 0.00014 -0.00009 0.00005 0.00161 D38 0.00228 -0.00002 -0.00073 0.00007 -0.00067 0.00161 D39 -3.13748 -0.00004 -0.00078 0.00010 -0.00070 -3.13818 D40 3.14108 -0.00001 -0.00156 -0.00046 -0.00201 3.13907 D41 0.00115 0.00003 -0.00161 -0.00045 -0.00205 -0.00090 D42 0.00131 -0.00003 -0.00161 -0.00043 -0.00204 -0.00072 D43 -3.13862 0.00001 -0.00166 -0.00042 -0.00208 -3.14070 D44 0.00162 -0.00004 -0.00130 0.00057 -0.00072 0.00089 D45 3.13962 -0.00007 -0.00089 0.00041 -0.00050 3.13913 D46 -3.13831 0.00000 -0.00135 0.00058 -0.00076 -3.13908 D47 -0.00031 -0.00003 -0.00094 0.00041 -0.00053 -0.00084 Item Value Threshold Converged? Maximum Force 0.004172 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.029923 0.001800 NO RMS Displacement 0.008226 0.001200 NO Predicted change in Energy=-1.685640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.436372 2.173333 -0.452617 2 16 0 -1.437061 1.120180 0.389436 3 8 0 -1.598577 1.326008 1.830964 4 6 0 -4.485109 0.864228 -0.086263 5 6 0 -3.780460 -0.349515 -0.029983 6 6 0 -5.891184 0.850911 -0.106938 7 1 0 -6.438413 1.792586 -0.146730 8 6 0 -6.594522 -0.351402 -0.075036 9 1 0 -7.682656 -0.349766 -0.091280 10 6 0 -5.894865 -1.562702 -0.019758 11 1 0 -6.439489 -2.505198 0.007738 12 6 0 -4.502028 -1.560003 0.001941 13 1 0 -3.963910 -2.505581 0.047305 14 6 0 -3.817706 2.213241 -0.089297 15 6 0 -2.291554 -0.435849 -0.025247 16 1 0 -3.899650 2.694419 0.909464 17 1 0 -4.243798 2.889128 -0.860476 18 1 0 -1.934598 -0.749587 -1.028684 19 1 0 -1.951329 -1.220389 0.681909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.678335 0.000000 3 O 2.575773 1.465079 0.000000 4 C 2.458718 3.095545 3.495865 0.000000 5 C 2.889628 2.797755 3.321312 1.404588 0.000000 6 C 3.715376 4.489778 4.733673 1.406290 2.429424 7 H 4.031732 5.074754 5.249093 2.163539 3.415690 8 C 4.879248 5.383372 5.604107 2.434647 2.814423 9 H 5.832674 6.434228 6.596913 3.420250 3.902678 10 C 5.109451 5.218938 5.497991 2.807458 2.437752 11 H 6.174587 6.189778 6.437136 3.896340 3.423278 12 C 4.290845 4.089934 4.483794 2.425894 1.409597 13 H 4.947274 4.432625 4.843275 3.412492 2.165237 14 C 1.428873 2.662976 3.065799 1.505083 2.563713 15 C 2.647913 1.823005 2.651391 2.550609 1.491414 16 H 2.065909 2.968670 2.831369 2.164217 3.187836 17 H 1.986329 3.545312 4.084654 2.181252 3.375383 18 H 3.021107 2.398883 3.549449 3.161907 2.136508 19 H 3.611061 2.414182 2.815829 3.369830 2.147308 6 7 8 9 10 6 C 0.000000 7 H 1.089859 0.000000 8 C 1.393291 2.150859 0.000000 9 H 2.156674 2.478081 1.088256 0.000000 10 C 2.415190 3.401400 1.399937 2.161603 0.000000 11 H 3.402538 4.300559 2.160954 2.490213 1.088885 12 C 2.784622 3.874473 2.417679 3.404374 1.393008 13 H 3.873528 4.963371 3.402289 4.300677 2.149908 14 C 2.481041 2.654873 3.779988 4.637548 4.310124 15 C 3.823579 4.709258 4.304084 5.392193 3.775404 16 H 2.897896 2.893815 4.184328 4.957790 4.792433 17 H 2.726908 2.555028 4.079688 4.786213 4.821993 18 H 4.366438 5.246411 4.773142 5.837701 4.166869 19 H 4.520511 5.467959 4.784072 5.848412 4.020074 11 12 13 14 15 11 H 0.000000 12 C 2.155732 0.000000 13 H 2.475895 1.088920 0.000000 14 C 5.398781 3.835883 4.723062 0.000000 15 C 4.635586 2.480052 2.661922 3.057927 0.000000 16 H 5.856613 4.391647 5.271380 1.111653 3.641186 17 H 5.888430 4.539297 5.477708 1.110448 3.945166 18 H 4.944733 2.882821 2.891258 3.634129 1.110286 19 H 4.716866 2.661534 2.470815 3.983458 1.109652 16 17 18 19 16 H 0.000000 17 H 1.813571 0.000000 18 H 4.413505 4.312881 0.000000 19 H 4.378751 4.952020 1.774278 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 8 0 1.667508 1.097523 -0.713562 2 16 0 2.212200 -0.372258 -0.113676 3 8 0 2.349643 -0.295388 1.342914 4 6 0 -0.677499 0.736797 -0.068496 5 6 0 -0.569663 -0.657549 -0.199034 6 6 0 -1.938553 1.318317 0.153381 7 1 0 -2.022174 2.399861 0.258559 8 6 0 -3.083216 0.528996 0.242712 9 1 0 -4.053965 0.989791 0.414809 10 6 0 -2.978899 -0.860932 0.112179 11 1 0 -3.869881 -1.482812 0.183492 12 6 0 -1.734114 -1.446560 -0.106964 13 1 0 -1.659562 -2.528465 -0.205295 14 6 0 0.502735 1.669596 -0.115472 15 6 0 0.719758 -1.361534 -0.456164 16 1 0 0.771756 2.014680 0.906446 17 1 0 0.314180 2.550588 -0.764622 18 1 0 0.767842 -1.671084 -1.521341 19 1 0 0.776093 -2.296309 0.139107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1889814 0.7266364 0.6054877 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 342.7322059033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000458 0.000054 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) = -0.779514358440E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 8 -0.002065302 0.001972312 -0.001079841 2 16 0.001746414 -0.001764791 0.001466724 3 8 -0.000183178 0.000220161 -0.000087478 4 6 0.000184369 0.000127843 0.000137277 5 6 0.000273327 0.000089693 0.000106973 6 6 0.000008259 0.000111043 0.000008220 7 1 -0.000033198 -0.000011677 0.000007418 8 6 -0.000119916 0.000063513 -0.000000384 9 1 -0.000003505 0.000039485 -0.000008452 10 6 -0.000005528 -0.000141375 -0.000005609 11 1 0.000040539 -0.000011810 0.000014750 12 6 0.000152905 0.000021439 -0.000052312 13 1 -0.000017362 0.000002382 -0.000009752 14 6 0.000676185 -0.000504031 -0.000164791 15 6 -0.000381718 -0.000495236 -0.000529530 16 1 -0.000069165 0.000020915 -0.000016643 17 1 -0.000038489 -0.000015117 -0.000024771 18 1 -0.000177216 0.000066920 0.000286540 19 1 0.000012579 0.000208330 -0.000048339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065302 RMS 0.000585717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405480 RMS 0.000272906 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -7.97D-05 DEPred=-1.69D-05 R= 4.73D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 2.4000D+00 1.8414D-01 Trust test= 4.73D+00 RLast= 6.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00354 0.01689 0.01839 0.01940 0.02029 Eigenvalues --- 0.02037 0.02123 0.02158 0.02208 0.02292 Eigenvalues --- 0.03426 0.05281 0.05912 0.06875 0.07962 Eigenvalues --- 0.08173 0.11738 0.12261 0.12714 0.13469 Eigenvalues --- 0.15999 0.16001 0.16015 0.16389 0.18416 Eigenvalues --- 0.21342 0.22000 0.22615 0.23018 0.24668 Eigenvalues --- 0.24897 0.35814 0.37045 0.37221 0.37230 Eigenvalues --- 0.37231 0.37255 0.37294 0.37554 0.38337 Eigenvalues --- 0.39498 0.40076 0.41395 0.42145 0.44352 Eigenvalues --- 0.45624 0.48443 0.54566 0.59142 0.63090 Eigenvalues --- 0.83507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.25588579D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17949 -2.81595 2.55636 -0.91989 Iteration 1 RMS(Cart)= 0.00389198 RMS(Int)= 0.00002553 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00002166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17159 0.00241 0.00805 0.00234 0.01039 3.18199 R2 2.70018 -0.00067 -0.00163 -0.00071 -0.00237 2.69781 R3 2.76860 -0.00003 -0.00025 -0.00037 -0.00063 2.76797 R4 3.44498 0.00025 -0.00095 -0.00071 -0.00164 3.44334 R5 2.65429 0.00002 -0.00005 0.00025 0.00020 2.65449 R6 2.65750 0.00007 -0.00067 0.00030 -0.00037 2.65713 R7 2.84419 -0.00022 0.00090 -0.00051 0.00037 2.84456 R8 2.66375 -0.00005 -0.00024 -0.00053 -0.00077 2.66299 R9 2.81836 -0.00036 0.00035 -0.00100 -0.00063 2.81774 R10 2.05954 0.00001 0.00011 0.00000 0.00011 2.05964 R11 2.63294 0.00005 0.00043 0.00026 0.00070 2.63363 R12 2.05651 0.00000 -0.00007 0.00016 0.00010 2.05660 R13 2.64550 0.00015 -0.00125 0.00158 0.00034 2.64583 R14 2.05769 -0.00001 -0.00003 0.00009 0.00007 2.05776 R15 2.63240 0.00004 0.00055 0.00012 0.00067 2.63307 R16 2.05776 -0.00001 0.00017 -0.00015 0.00002 2.05778 R17 2.10072 0.00000 0.00026 0.00008 0.00034 2.10106 R18 2.09844 0.00002 0.00006 -0.00007 -0.00001 2.09844 R19 2.09814 -0.00033 0.00060 -0.00074 -0.00013 2.09800 R20 2.09694 -0.00017 0.00064 -0.00044 0.00020 2.09714 A1 2.05507 -0.00039 -0.00429 -0.00131 -0.00569 2.04938 A2 1.91756 -0.00020 -0.00669 -0.00014 -0.00680 1.91076 A3 1.71367 -0.00018 -0.00121 -0.00001 -0.00124 1.71242 A4 1.86717 0.00013 -0.00073 0.00160 0.00086 1.86803 A5 2.08749 -0.00001 -0.00008 0.00013 0.00007 2.08755 A6 2.15573 0.00017 -0.00040 -0.00003 -0.00049 2.15524 A7 2.03960 -0.00017 0.00044 -0.00009 0.00039 2.03999 A8 2.07850 0.00002 -0.00011 0.00044 0.00033 2.07883 A9 2.15434 0.00019 -0.00047 0.00004 -0.00045 2.15389 A10 2.05020 -0.00021 0.00057 -0.00049 0.00009 2.05029 A11 2.08793 0.00003 0.00005 0.00021 0.00027 2.08819 A12 2.10896 0.00001 0.00020 -0.00028 -0.00009 2.10887 A13 2.08630 -0.00004 -0.00024 0.00007 -0.00017 2.08612 A14 2.09799 -0.00002 0.00014 -0.00040 -0.00027 2.09772 A15 2.08894 -0.00003 0.00000 -0.00011 -0.00011 2.08882 A16 2.09626 0.00006 -0.00014 0.00052 0.00038 2.09664 A17 2.09434 0.00006 -0.00010 0.00050 0.00040 2.09474 A18 2.09284 -0.00003 -0.00007 -0.00002 -0.00008 2.09276 A19 2.09600 -0.00003 0.00017 -0.00049 -0.00032 2.09568 A20 2.10964 0.00003 0.00006 -0.00017 -0.00011 2.10954 A21 2.08711 0.00000 0.00028 -0.00007 0.00021 2.08733 A22 2.08643 -0.00003 -0.00035 0.00024 -0.00011 2.08632 A23 1.98685 0.00017 0.00013 0.00069 0.00073 1.98758 A24 1.88788 0.00008 0.00130 -0.00002 0.00130 1.88918 A25 1.78376 -0.00012 0.00121 -0.00042 0.00084 1.78460 A26 1.93207 -0.00011 -0.00163 -0.00003 -0.00165 1.93042 A27 1.95713 -0.00003 -0.00056 0.00003 -0.00050 1.95663 A28 1.90944 0.00001 -0.00017 -0.00031 -0.00049 1.90895 A29 2.00342 -0.00005 0.00030 -0.00017 0.00011 2.00353 A30 1.87138 0.00014 0.00245 -0.00048 0.00198 1.87336 A31 1.89104 -0.00014 -0.00090 0.00016 -0.00076 1.89027 A32 1.91181 0.00002 -0.00122 0.00042 -0.00079 1.91102 A33 1.92734 0.00002 0.00083 -0.00031 0.00044 1.92778 A34 1.85208 0.00002 -0.00145 0.00042 -0.00103 1.85105 D1 -0.89767 -0.00008 0.00719 -0.00121 0.00596 -0.89171 D2 1.04753 -0.00007 0.00388 0.00051 0.00436 1.05189 D3 -0.92441 0.00011 -0.00673 0.00059 -0.00614 -0.93055 D4 1.23080 0.00015 -0.00781 0.00101 -0.00680 1.22399 D5 -3.03856 0.00014 -0.00692 0.00046 -0.00645 -3.04501 D6 -0.69179 -0.00002 -0.00300 -0.00135 -0.00431 -0.69611 D7 1.43622 0.00008 -0.00253 -0.00127 -0.00380 1.43242 D8 -2.85482 0.00010 -0.00338 -0.00095 -0.00437 -2.85919 D9 1.29372 -0.00026 -0.01092 -0.00103 -0.01194 1.28179 D10 -2.86145 -0.00017 -0.01046 -0.00096 -0.01142 -2.87287 D11 -0.86930 -0.00015 -0.01131 -0.00063 -0.01199 -0.88129 D12 0.00224 0.00006 -0.00291 0.00098 -0.00194 0.00030 D13 3.12478 0.00010 -0.00414 0.00063 -0.00351 3.12128 D14 3.11383 0.00009 -0.00476 0.00149 -0.00327 3.11056 D15 -0.04681 0.00013 -0.00599 0.00114 -0.00484 -0.05165 D16 3.13750 -0.00001 0.00229 -0.00060 0.00169 3.13919 D17 -0.00229 -0.00004 0.00208 -0.00063 0.00146 -0.00083 D18 0.02395 -0.00004 0.00402 -0.00108 0.00295 0.02690 D19 -3.11585 -0.00007 0.00381 -0.00110 0.00272 -3.11312 D20 0.32751 0.00013 0.00894 -0.00093 0.00801 0.33552 D21 -1.80349 -0.00001 0.00841 -0.00139 0.00703 -1.79646 D22 2.34191 0.00007 0.01022 -0.00099 0.00922 2.35113 D23 -2.84332 0.00016 0.00714 -0.00043 0.00670 -2.83662 D24 1.30886 0.00001 0.00661 -0.00089 0.00573 1.31459 D25 -0.82892 0.00010 0.00842 -0.00049 0.00791 -0.82101 D26 -0.00157 -0.00004 0.00183 -0.00072 0.00111 -0.00045 D27 -3.13980 -0.00001 0.00192 -0.00084 0.00108 -3.13871 D28 -3.12525 -0.00008 0.00297 -0.00039 0.00260 -3.12265 D29 0.01971 -0.00005 0.00307 -0.00052 0.00257 0.02227 D30 0.29768 0.00013 0.00403 0.00044 0.00447 0.30215 D31 -1.80823 -0.00003 0.00155 0.00086 0.00242 -1.80581 D32 2.44131 -0.00008 0.00361 0.00029 0.00388 2.44519 D33 -2.86267 0.00017 0.00283 0.00011 0.00293 -2.85974 D34 1.31461 0.00001 0.00034 0.00053 0.00087 1.31548 D35 -0.71904 -0.00004 0.00241 -0.00005 0.00234 -0.71670 D36 3.14140 0.00002 -0.00006 0.00025 0.00019 -3.14159 D37 0.00161 0.00000 -0.00010 -0.00001 -0.00011 0.00150 D38 0.00161 -0.00001 -0.00027 0.00022 -0.00004 0.00157 D39 -3.13818 -0.00003 -0.00031 -0.00004 -0.00034 -3.13853 D40 3.13907 0.00000 -0.00106 0.00027 -0.00079 3.13828 D41 -0.00090 0.00002 -0.00101 0.00028 -0.00074 -0.00164 D42 -0.00072 -0.00002 -0.00110 0.00001 -0.00109 -0.00181 D43 -3.14070 0.00001 -0.00106 0.00003 -0.00103 3.14146 D44 0.00089 0.00000 0.00015 0.00008 0.00023 0.00112 D45 3.13913 -0.00003 0.00005 0.00020 0.00026 3.13939 D46 -3.13908 0.00002 0.00019 0.00010 0.00028 -3.13879 D47 -0.00084 -0.00001 0.00009 0.00022 0.00031 -0.00053 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.020175 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-1.215216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.437353 2.174459 -0.457106 2 16 0 -1.436537 1.118035 0.390028 3 8 0 -1.609253 1.329849 1.829051 4 6 0 -4.484240 0.864126 -0.086783 5 6 0 -3.779953 -0.349892 -0.029296 6 6 0 -5.890096 0.851296 -0.109280 7 1 0 -6.437199 1.792999 -0.151607 8 6 0 -6.593994 -0.351087 -0.076252 9 1 0 -7.682153 -0.348894 -0.094114 10 6 0 -5.894514 -1.562561 -0.018129 11 1 0 -6.438978 -2.505140 0.011014 12 6 0 -4.501335 -1.559972 0.004366 13 1 0 -3.963441 -2.505593 0.051696 14 6 0 -3.815781 2.212838 -0.087562 15 6 0 -2.291370 -0.436166 -0.027000 16 1 0 -3.894469 2.689115 0.914006 17 1 0 -4.246191 2.892122 -0.853334 18 1 0 -1.936880 -0.749489 -1.031363 19 1 0 -1.949547 -1.222002 0.678111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.683835 0.000000 3 O 2.574030 1.464747 0.000000 4 C 2.458426 3.095207 3.486097 0.000000 5 C 2.891011 2.796826 3.314653 1.404694 0.000000 6 C 3.713917 4.489392 4.723532 1.406094 2.429394 7 H 4.029592 5.074994 5.238948 2.163575 3.415831 8 C 4.878637 5.382851 5.594941 2.434731 2.814433 9 H 5.831553 6.433816 6.587629 3.420252 3.902739 10 C 5.109793 5.217829 5.490134 2.807561 2.437634 11 H 6.175014 6.188333 6.429514 3.896476 3.423030 12 C 4.291731 4.088207 4.477129 2.425872 1.409191 13 H 4.948809 4.430620 4.838575 3.412538 2.165011 14 C 1.427621 2.662233 3.053169 1.505277 2.563642 15 C 2.649843 1.822139 2.651230 2.550101 1.491083 16 H 2.065916 2.963828 2.811961 2.163329 3.184101 17 H 1.985934 3.547885 4.073000 2.181062 3.377435 18 H 3.021542 2.399654 3.551472 3.159909 2.135587 19 H 3.614224 2.412870 2.820001 3.370706 2.147414 6 7 8 9 10 6 C 0.000000 7 H 1.089917 0.000000 8 C 1.393659 2.151131 0.000000 9 H 2.156886 2.478089 1.088308 0.000000 10 C 2.415581 3.401780 1.400115 2.162040 0.000000 11 H 3.403146 4.301215 2.161387 2.491171 1.088920 12 C 2.784921 3.874831 2.418083 3.404998 1.393363 13 H 3.873837 4.963739 3.402657 4.301329 2.150169 14 C 2.481340 2.655597 3.780516 4.638033 4.310405 15 C 3.822977 4.708780 4.303747 5.391907 3.775115 16 H 2.899521 2.898971 4.184599 4.959068 4.790178 17 H 2.724153 2.549707 4.078533 4.783977 4.822731 18 H 4.363561 5.243194 4.770709 5.834987 4.165404 19 H 4.521777 5.469706 4.785231 5.849907 4.020385 11 12 13 14 15 11 H 0.000000 12 C 2.155887 0.000000 13 H 2.475872 1.088930 0.000000 14 C 5.399092 3.835692 4.722794 0.000000 15 C 4.635165 2.479490 2.661680 3.056913 0.000000 16 H 5.854077 4.387536 5.266245 1.111832 3.636317 17 H 5.889469 4.541133 5.480361 1.110444 3.947361 18 H 4.943455 2.882021 2.892035 3.632686 1.110216 19 H 4.716615 2.660785 2.468961 3.983366 1.109757 16 17 18 19 16 H 0.000000 17 H 1.813398 0.000000 18 H 4.409151 4.315778 0.000000 19 H 4.374380 4.954383 1.773621 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 8 0 1.667890 1.098161 -0.717062 2 16 0 2.212118 -0.376025 -0.112171 3 8 0 2.341387 -0.288590 1.344238 4 6 0 -0.675912 0.736519 -0.069244 5 6 0 -0.569110 -0.658153 -0.198278 6 6 0 -1.936546 1.319365 0.150284 7 1 0 -2.019798 2.401257 0.252739 8 6 0 -3.082071 0.530751 0.240543 9 1 0 -4.052613 0.992837 0.410661 10 6 0 -2.978361 -0.859689 0.113097 11 1 0 -3.869400 -1.481389 0.185787 12 6 0 -1.733471 -1.446406 -0.104788 13 1 0 -1.659462 -2.528554 -0.200943 14 6 0 0.505981 1.667643 -0.113938 15 6 0 0.719413 -1.362432 -0.457174 16 1 0 0.775978 2.006627 0.909958 17 1 0 0.316510 2.552845 -0.757060 18 1 0 0.765559 -1.670662 -1.522746 19 1 0 0.775590 -2.298726 0.135918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1878271 0.7274516 0.6061031 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 342.7827383345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000573 0.000225 0.000220 Ang= 0.07 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) = -0.779739171157E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 8 -0.000596852 0.000780892 -0.000559205 2 16 0.000574597 -0.000560938 0.000472095 3 8 0.000014110 0.000190652 0.000306406 4 6 0.000177715 0.000121590 0.000132440 5 6 0.000093366 0.000261116 0.000049258 6 6 -0.000148791 -0.000113024 0.000020648 7 1 -0.000009629 -0.000048489 0.000035619 8 6 0.000144091 -0.000011442 -0.000028212 9 1 0.000056761 0.000009672 0.000007217 10 6 0.000031651 0.000103637 0.000016422 11 1 0.000038100 0.000050931 0.000001491 12 6 -0.000223298 -0.000150755 -0.000053737 13 1 -0.000045291 0.000002330 -0.000021589 14 6 0.000100399 -0.000413370 -0.000036779 15 6 -0.000047452 -0.000639481 -0.000433777 16 1 -0.000047957 0.000066076 -0.000005849 17 1 0.000001213 0.000032752 -0.000060582 18 1 -0.000086064 0.000144071 0.000190942 19 1 -0.000026670 0.000173780 -0.000032808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780892 RMS 0.000246661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927837 RMS 0.000128331 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -2.25D-05 DEPred=-1.22D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 2.4000D+00 1.1016D-01 Trust test= 1.85D+00 RLast= 3.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00390 0.01768 0.01837 0.01959 0.02028 Eigenvalues --- 0.02050 0.02123 0.02158 0.02206 0.02292 Eigenvalues --- 0.03142 0.04933 0.05862 0.06925 0.07978 Eigenvalues --- 0.08140 0.11625 0.12284 0.12735 0.13696 Eigenvalues --- 0.15978 0.16000 0.16019 0.16327 0.16701 Eigenvalues --- 0.21231 0.21991 0.22149 0.22726 0.24528 Eigenvalues --- 0.24670 0.28570 0.36760 0.37227 0.37230 Eigenvalues --- 0.37231 0.37236 0.37273 0.37478 0.37972 Eigenvalues --- 0.39262 0.39920 0.40548 0.42329 0.44431 Eigenvalues --- 0.45073 0.48420 0.54130 0.59331 0.61524 Eigenvalues --- 0.77965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.22562936D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47486 -0.19064 -1.26966 1.51072 -0.52528 Iteration 1 RMS(Cart)= 0.00201955 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18199 0.00093 0.00452 0.00076 0.00528 3.18727 R2 2.69781 -0.00012 -0.00089 0.00004 -0.00086 2.69695 R3 2.76797 0.00033 0.00073 -0.00034 0.00040 2.76837 R4 3.44334 0.00033 0.00189 -0.00039 0.00150 3.44485 R5 2.65449 -0.00005 -0.00009 -0.00015 -0.00023 2.65426 R6 2.65713 0.00006 0.00001 0.00012 0.00012 2.65726 R7 2.84456 -0.00017 -0.00017 -0.00016 -0.00034 2.84422 R8 2.66299 0.00017 0.00001 0.00035 0.00035 2.66334 R9 2.81774 -0.00003 -0.00052 0.00027 -0.00024 2.81750 R10 2.05964 -0.00004 -0.00003 -0.00006 -0.00009 2.05956 R11 2.63363 -0.00018 0.00006 -0.00028 -0.00022 2.63342 R12 2.05660 -0.00006 -0.00005 -0.00008 -0.00012 2.05648 R13 2.64583 -0.00019 -0.00015 -0.00028 -0.00042 2.64541 R14 2.05776 -0.00006 -0.00008 -0.00008 -0.00016 2.05760 R15 2.63307 -0.00018 0.00007 -0.00026 -0.00019 2.63289 R16 2.05778 -0.00003 -0.00003 -0.00004 -0.00007 2.05771 R17 2.10106 0.00003 0.00017 0.00013 0.00029 2.10135 R18 2.09844 0.00006 0.00020 0.00014 0.00034 2.09878 R19 2.09800 -0.00024 -0.00096 -0.00009 -0.00105 2.09695 R20 2.09714 -0.00015 -0.00047 0.00001 -0.00045 2.09668 A1 2.04938 -0.00022 -0.00359 0.00080 -0.00283 2.04655 A2 1.91076 -0.00002 -0.00181 0.00019 -0.00159 1.90917 A3 1.71242 -0.00010 -0.00114 0.00025 -0.00091 1.71151 A4 1.86803 0.00024 0.00133 0.00047 0.00182 1.86984 A5 2.08755 -0.00006 -0.00009 -0.00007 -0.00016 2.08740 A6 2.15524 0.00011 0.00006 0.00022 0.00027 2.15551 A7 2.03999 -0.00005 0.00004 -0.00013 -0.00008 2.03992 A8 2.07883 -0.00006 0.00009 -0.00013 -0.00004 2.07879 A9 2.15389 0.00008 0.00001 0.00005 0.00006 2.15395 A10 2.05029 -0.00002 -0.00012 0.00009 -0.00003 2.05026 A11 2.08819 0.00002 0.00033 -0.00009 0.00024 2.08843 A12 2.10887 0.00003 0.00002 0.00008 0.00010 2.10896 A13 2.08612 -0.00005 -0.00035 0.00001 -0.00034 2.08579 A14 2.09772 -0.00004 -0.00027 0.00007 -0.00021 2.09751 A15 2.08882 0.00005 0.00004 0.00007 0.00011 2.08893 A16 2.09664 -0.00002 0.00023 -0.00013 0.00010 2.09674 A17 2.09474 0.00000 0.00028 -0.00012 0.00015 2.09489 A18 2.09276 0.00002 -0.00003 0.00000 -0.00002 2.09274 A19 2.09568 -0.00002 -0.00024 0.00012 -0.00013 2.09555 A20 2.10954 0.00001 -0.00004 0.00005 0.00001 2.10955 A21 2.08733 0.00004 0.00033 -0.00003 0.00029 2.08762 A22 2.08632 -0.00004 -0.00029 -0.00002 -0.00031 2.08601 A23 1.98758 0.00009 0.00032 0.00080 0.00107 1.98866 A24 1.88918 0.00001 0.00078 -0.00034 0.00044 1.88962 A25 1.78460 -0.00007 0.00026 -0.00026 0.00003 1.78463 A26 1.93042 0.00000 -0.00065 0.00035 -0.00029 1.93013 A27 1.95663 -0.00002 -0.00015 -0.00031 -0.00045 1.95618 A28 1.90895 -0.00002 -0.00049 -0.00032 -0.00081 1.90813 A29 2.00353 -0.00009 -0.00095 0.00017 -0.00078 2.00274 A30 1.87336 0.00002 0.00073 -0.00068 0.00004 1.87341 A31 1.89027 -0.00005 -0.00117 -0.00009 -0.00126 1.88901 A32 1.91102 0.00007 0.00039 0.00051 0.00091 1.91193 A33 1.92778 0.00002 0.00064 -0.00030 0.00029 1.92807 A34 1.85105 0.00004 0.00052 0.00040 0.00093 1.85198 D1 -0.89171 -0.00017 0.00386 -0.00248 0.00138 -0.89033 D2 1.05189 0.00005 0.00434 -0.00180 0.00252 1.05441 D3 -0.93055 -0.00001 -0.00395 0.00348 -0.00046 -0.93101 D4 1.22399 0.00006 -0.00400 0.00423 0.00023 1.22422 D5 -3.04501 0.00001 -0.00411 0.00361 -0.00050 -3.04551 D6 -0.69611 -0.00009 -0.00340 0.00019 -0.00319 -0.69930 D7 1.43242 -0.00005 -0.00296 0.00045 -0.00251 1.42991 D8 -2.85919 -0.00001 -0.00253 0.00053 -0.00203 -2.86122 D9 1.28179 -0.00008 -0.00540 0.00064 -0.00475 1.27703 D10 -2.87287 -0.00003 -0.00496 0.00089 -0.00407 -2.87694 D11 -0.88129 0.00000 -0.00453 0.00097 -0.00359 -0.88489 D12 0.00030 0.00005 0.00060 0.00088 0.00148 0.00177 D13 3.12128 0.00006 -0.00047 0.00171 0.00124 3.12252 D14 3.11056 0.00009 0.00147 0.00149 0.00295 3.11350 D15 -0.05165 0.00010 0.00040 0.00232 0.00271 -0.04894 D16 3.13919 -0.00002 -0.00019 -0.00077 -0.00097 3.13822 D17 -0.00083 -0.00003 -0.00013 -0.00067 -0.00080 -0.00163 D18 0.02690 -0.00006 -0.00101 -0.00135 -0.00235 0.02455 D19 -3.11312 -0.00007 -0.00095 -0.00124 -0.00218 -3.11531 D20 0.33552 0.00002 0.00206 -0.00370 -0.00165 0.33387 D21 -1.79646 -0.00006 0.00131 -0.00410 -0.00278 -1.79924 D22 2.35113 -0.00003 0.00252 -0.00372 -0.00121 2.34992 D23 -2.83662 0.00005 0.00291 -0.00311 -0.00022 -2.83683 D24 1.31459 -0.00002 0.00216 -0.00351 -0.00135 1.31324 D25 -0.82101 0.00001 0.00336 -0.00313 0.00022 -0.82079 D26 -0.00045 -0.00004 -0.00079 -0.00051 -0.00130 -0.00175 D27 -3.13871 -0.00002 -0.00062 -0.00051 -0.00113 -3.13985 D28 -3.12265 -0.00005 0.00021 -0.00130 -0.00108 -3.12373 D29 0.02227 -0.00003 0.00038 -0.00130 -0.00091 0.02136 D30 0.30215 0.00006 0.00110 -0.00040 0.00069 0.30284 D31 -1.80581 0.00004 0.00051 -0.00001 0.00050 -1.80531 D32 2.44519 -0.00006 -0.00070 -0.00062 -0.00134 2.44386 D33 -2.85974 0.00007 0.00005 0.00042 0.00046 -2.85928 D34 1.31548 0.00005 -0.00054 0.00081 0.00027 1.31575 D35 -0.71670 -0.00005 -0.00175 0.00019 -0.00157 -0.71827 D36 -3.14159 0.00000 0.00002 -0.00007 -0.00005 3.14154 D37 0.00150 0.00000 -0.00016 0.00007 -0.00010 0.00140 D38 0.00157 -0.00001 0.00008 0.00004 0.00012 0.00169 D39 -3.13853 -0.00001 -0.00011 0.00017 0.00007 -3.13845 D40 3.13828 0.00001 -0.00011 0.00033 0.00021 3.13850 D41 -0.00164 0.00001 -0.00002 0.00031 0.00029 -0.00134 D42 -0.00181 0.00000 -0.00030 0.00046 0.00017 -0.00164 D43 3.14146 0.00001 -0.00020 0.00045 0.00025 -3.14148 D44 0.00112 0.00001 0.00049 -0.00008 0.00041 0.00153 D45 3.13939 -0.00001 0.00033 -0.00008 0.00025 3.13963 D46 -3.13879 0.00001 0.00059 -0.00010 0.00049 -3.13831 D47 -0.00053 0.00000 0.00042 -0.00010 0.00033 -0.00021 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009637 0.001800 NO RMS Displacement 0.002020 0.001200 NO Predicted change in Energy=-2.951436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.437049 2.174764 -0.459323 2 16 0 -1.436737 1.117448 0.392838 3 8 0 -1.614353 1.332746 1.830961 4 6 0 -4.483431 0.863837 -0.086151 5 6 0 -3.779583 -0.350334 -0.029518 6 6 0 -5.889374 0.851288 -0.107379 7 1 0 -6.436545 1.792968 -0.148130 8 6 0 -6.593522 -0.350828 -0.074887 9 1 0 -7.681631 -0.348087 -0.091720 10 6 0 -5.894569 -1.562439 -0.018707 11 1 0 -6.439184 -2.504852 0.009808 12 6 0 -4.501472 -1.560368 0.002766 13 1 0 -3.964183 -2.506376 0.048358 14 6 0 -3.814860 2.212290 -0.089157 15 6 0 -2.291158 -0.437149 -0.027028 16 1 0 -3.893970 2.690195 0.911775 17 1 0 -4.246396 2.890538 -0.855473 18 1 0 -1.935803 -0.749103 -1.030895 19 1 0 -1.949463 -1.222499 0.678308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.686630 0.000000 3 O 2.575116 1.464957 0.000000 4 C 2.458753 3.094526 3.482355 0.000000 5 C 2.891929 2.796729 3.313964 1.404572 0.000000 6 C 3.714028 4.488545 4.718556 1.406159 2.429234 7 H 4.029713 5.074156 5.232795 2.163743 3.415737 8 C 4.878799 5.382103 5.590957 2.434753 2.814305 9 H 5.831429 6.432830 6.582839 3.420129 3.902545 10 C 5.110311 5.217608 5.488499 2.807611 2.437721 11 H 6.175434 6.188073 6.428278 3.896441 3.423007 12 C 4.292619 4.088454 4.477484 2.425902 1.409379 13 H 4.950046 4.431563 4.841305 3.412631 2.165331 14 C 1.427163 2.662041 3.050029 1.505098 2.563560 15 C 2.651462 1.822935 2.653811 2.549925 1.490956 16 H 2.065963 2.963246 2.807887 2.163077 3.184954 17 H 1.985701 3.549129 4.070786 2.180724 3.376888 18 H 3.021082 2.400020 3.553540 3.159830 2.135719 19 H 3.615708 2.412412 2.823152 3.370191 2.147330 6 7 8 9 10 6 C 0.000000 7 H 1.089871 0.000000 8 C 1.393544 2.150783 0.000000 9 H 2.156602 2.477406 1.088243 0.000000 10 C 2.415361 3.401359 1.399890 2.161844 0.000000 11 H 3.402896 4.300723 2.161207 2.491108 1.088835 12 C 2.784688 3.874550 2.417786 3.404698 1.393265 13 H 3.873567 4.963420 3.402205 4.300844 2.149862 14 C 2.481182 2.655662 3.780310 4.637614 4.310305 15 C 3.822785 4.708750 4.303496 5.391597 3.775039 16 H 2.898601 2.897085 4.184364 4.958280 4.790939 17 H 2.723520 2.549852 4.077348 4.782557 4.821375 18 H 4.364041 5.243861 4.771469 5.835872 4.166278 19 H 4.521150 5.468999 4.784809 5.849384 4.020604 11 12 13 14 15 11 H 0.000000 12 C 2.155650 0.000000 13 H 2.475302 1.088894 0.000000 14 C 5.398917 3.835731 4.723030 0.000000 15 C 4.634962 2.479515 2.662028 3.056968 0.000000 16 H 5.854928 4.388923 5.268280 1.111988 3.637395 17 H 5.887892 4.540066 5.479346 1.110624 3.947503 18 H 4.944305 2.882579 2.892598 3.631469 1.109658 19 H 4.716876 2.661440 2.470682 3.983275 1.109517 16 17 18 19 16 H 0.000000 17 H 1.813148 0.000000 18 H 4.408759 4.314696 0.000000 19 H 4.375476 4.954338 1.773602 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 8 0 1.668465 1.097458 -0.720599 2 16 0 2.212008 -0.377870 -0.110117 3 8 0 2.338621 -0.284485 1.346367 4 6 0 -0.674800 0.736032 -0.069485 5 6 0 -0.569188 -0.658596 -0.198640 6 6 0 -1.934932 1.319656 0.151276 7 1 0 -2.017565 2.401448 0.254788 8 6 0 -3.080954 0.531983 0.241658 9 1 0 -4.050847 0.994911 0.412768 10 6 0 -2.978646 -0.858226 0.113034 11 1 0 -3.870081 -1.479223 0.185606 12 6 0 -1.734481 -1.445884 -0.105820 13 1 0 -1.661888 -2.527992 -0.203093 14 6 0 0.507172 1.666622 -0.117071 15 6 0 0.718637 -1.363990 -0.457250 16 1 0 0.777753 2.007701 0.906144 17 1 0 0.316432 2.551206 -0.760978 18 1 0 0.765883 -1.671947 -1.522272 19 1 0 0.774653 -2.299561 0.136550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1863990 0.7275848 0.6063529 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 342.7804163803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000485 0.000070 0.000179 Ang= 0.06 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) = -0.779802640284E-01 A.U. after 14 cycles NFock= 13 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 8 0.000034322 0.000063250 -0.000096588 2 16 -0.000008698 -0.000108677 0.000138167 3 8 -0.000003117 0.000044232 -0.000021038 4 6 0.000107346 0.000041137 0.000032961 5 6 -0.000017757 0.000039756 -0.000028609 6 6 -0.000112467 -0.000037944 0.000037103 7 1 0.000009964 -0.000002092 0.000016165 8 6 -0.000003257 0.000115869 -0.000015714 9 1 0.000000756 -0.000001976 0.000006191 10 6 0.000105905 -0.000067048 0.000015195 11 1 0.000000485 0.000005396 -0.000007434 12 6 -0.000084602 -0.000056071 0.000003059 13 1 0.000004839 0.000014504 -0.000012175 14 6 -0.000087112 -0.000111620 0.000051994 15 6 0.000095906 -0.000105372 -0.000021947 16 1 -0.000015564 0.000046098 -0.000025235 17 1 0.000023800 0.000007318 -0.000049151 18 1 -0.000029063 0.000086492 -0.000004700 19 1 -0.000021685 0.000026748 -0.000018244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138167 RMS 0.000056293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081003 RMS 0.000027552 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -6.35D-06 DEPred=-2.95D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 2.4000D+00 4.1647D-02 Trust test= 2.15D+00 RLast= 1.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00390 0.01562 0.01836 0.01907 0.02018 Eigenvalues --- 0.02029 0.02123 0.02157 0.02204 0.02291 Eigenvalues --- 0.02417 0.05112 0.06593 0.06826 0.07846 Eigenvalues --- 0.08160 0.11766 0.12336 0.12765 0.13570 Eigenvalues --- 0.14778 0.16000 0.16004 0.16042 0.16432 Eigenvalues --- 0.21666 0.22002 0.22511 0.22902 0.24281 Eigenvalues --- 0.24666 0.28219 0.36605 0.37228 0.37230 Eigenvalues --- 0.37231 0.37234 0.37268 0.37415 0.38149 Eigenvalues --- 0.38863 0.39942 0.40638 0.42945 0.43659 Eigenvalues --- 0.45140 0.48399 0.51428 0.58073 0.61285 Eigenvalues --- 0.75778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.89524727D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27023 -0.23192 -0.10144 0.07391 -0.01078 Iteration 1 RMS(Cart)= 0.00167105 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18727 0.00008 0.00110 0.00012 0.00122 3.18849 R2 2.69695 0.00005 -0.00012 0.00003 -0.00009 2.69686 R3 2.76837 -0.00001 0.00024 -0.00027 -0.00004 2.76833 R4 3.44485 -0.00001 0.00057 -0.00012 0.00045 3.44530 R5 2.65426 -0.00001 -0.00006 -0.00002 -0.00008 2.65418 R6 2.65726 0.00006 0.00009 0.00014 0.00023 2.65748 R7 2.84422 -0.00005 -0.00019 -0.00005 -0.00024 2.84399 R8 2.66334 0.00004 0.00013 0.00001 0.00014 2.66348 R9 2.81750 0.00002 -0.00012 0.00004 -0.00008 2.81742 R10 2.05956 -0.00001 -0.00004 0.00000 -0.00004 2.05952 R11 2.63342 -0.00006 -0.00010 -0.00006 -0.00016 2.63325 R12 2.05648 0.00000 -0.00004 0.00002 -0.00001 2.05647 R13 2.64541 0.00008 -0.00005 0.00028 0.00023 2.64564 R14 2.05760 -0.00001 -0.00005 0.00002 -0.00004 2.05756 R15 2.63289 -0.00007 -0.00010 -0.00009 -0.00019 2.63270 R16 2.05771 -0.00001 -0.00004 -0.00001 -0.00005 2.05766 R17 2.10135 0.00000 0.00007 -0.00002 0.00005 2.10141 R18 2.09878 0.00003 0.00010 0.00007 0.00017 2.09895 R19 2.09695 -0.00003 -0.00042 0.00005 -0.00037 2.09658 R20 2.09668 -0.00004 -0.00023 0.00000 -0.00023 2.09645 A1 2.04655 -0.00004 -0.00077 0.00014 -0.00063 2.04592 A2 1.90917 0.00000 0.00005 -0.00005 0.00001 1.90918 A3 1.71151 -0.00001 -0.00029 -0.00010 -0.00039 1.71112 A4 1.86984 0.00007 0.00080 0.00004 0.00084 1.87068 A5 2.08740 -0.00001 -0.00005 -0.00001 -0.00006 2.08734 A6 2.15551 0.00002 0.00009 0.00010 0.00019 2.15570 A7 2.03992 -0.00001 -0.00003 -0.00009 -0.00012 2.03980 A8 2.07879 0.00001 0.00001 0.00006 0.00007 2.07886 A9 2.15395 0.00000 0.00005 0.00000 0.00005 2.15401 A10 2.05026 -0.00001 -0.00006 -0.00005 -0.00011 2.05015 A11 2.08843 0.00000 0.00010 -0.00010 -0.00001 2.08843 A12 2.10896 -0.00001 0.00001 -0.00003 -0.00002 2.10894 A13 2.08579 0.00001 -0.00011 0.00014 0.00003 2.08582 A14 2.09751 0.00000 -0.00010 0.00006 -0.00004 2.09747 A15 2.08893 0.00001 0.00004 -0.00001 0.00003 2.08897 A16 2.09674 -0.00001 0.00006 -0.00005 0.00001 2.09675 A17 2.09489 -0.00001 0.00007 -0.00005 0.00002 2.09491 A18 2.09274 0.00001 0.00000 0.00000 0.00000 2.09274 A19 2.09555 0.00000 -0.00008 0.00006 -0.00002 2.09554 A20 2.10955 0.00000 -0.00001 -0.00002 -0.00003 2.10952 A21 2.08762 -0.00001 0.00010 -0.00015 -0.00005 2.08757 A22 2.08601 0.00001 -0.00009 0.00016 0.00007 2.08608 A23 1.98866 0.00000 0.00025 0.00016 0.00041 1.98907 A24 1.88962 -0.00001 0.00008 -0.00009 -0.00001 1.88961 A25 1.78463 -0.00002 -0.00008 -0.00022 -0.00029 1.78434 A26 1.93013 0.00004 0.00001 0.00030 0.00031 1.93043 A27 1.95618 0.00000 -0.00004 -0.00012 -0.00016 1.95602 A28 1.90813 -0.00001 -0.00025 -0.00008 -0.00033 1.90781 A29 2.00274 -0.00002 -0.00032 -0.00010 -0.00042 2.00232 A30 1.87341 -0.00002 -0.00019 -0.00025 -0.00044 1.87296 A31 1.88901 0.00001 -0.00030 0.00017 -0.00013 1.88888 A32 1.91193 0.00002 0.00037 0.00012 0.00049 1.91242 A33 1.92807 -0.00002 0.00007 -0.00021 -0.00014 1.92793 A34 1.85198 0.00003 0.00042 0.00030 0.00072 1.85270 D1 -0.89033 -0.00003 0.00015 0.00011 0.00026 -0.89007 D2 1.05441 0.00005 0.00092 0.00009 0.00101 1.05542 D3 -0.93101 -0.00001 -0.00010 0.00108 0.00098 -0.93003 D4 1.22422 0.00003 0.00015 0.00151 0.00166 1.22588 D5 -3.04551 0.00000 -0.00014 0.00129 0.00115 -3.04436 D6 -0.69930 -0.00005 -0.00099 -0.00053 -0.00152 -0.70081 D7 1.42991 -0.00005 -0.00086 -0.00062 -0.00149 1.42843 D8 -2.86122 -0.00002 -0.00062 -0.00032 -0.00093 -2.86215 D9 1.27703 -0.00004 -0.00082 -0.00061 -0.00143 1.27561 D10 -2.87694 -0.00004 -0.00069 -0.00070 -0.00140 -2.87834 D11 -0.88489 -0.00001 -0.00045 -0.00040 -0.00084 -0.88573 D12 0.00177 0.00002 0.00072 0.00058 0.00130 0.00308 D13 3.12252 0.00003 0.00062 0.00123 0.00185 3.12436 D14 3.11350 0.00003 0.00137 0.00083 0.00220 3.11571 D15 -0.04894 0.00004 0.00127 0.00148 0.00274 -0.04619 D16 3.13822 -0.00001 -0.00050 -0.00041 -0.00091 3.13732 D17 -0.00163 -0.00001 -0.00042 -0.00045 -0.00087 -0.00250 D18 0.02455 -0.00002 -0.00111 -0.00064 -0.00175 0.02280 D19 -3.11531 -0.00003 -0.00103 -0.00069 -0.00171 -3.11702 D20 0.33387 -0.00002 -0.00092 -0.00194 -0.00286 0.33101 D21 -1.79924 -0.00004 -0.00122 -0.00216 -0.00338 -1.80262 D22 2.34992 -0.00005 -0.00088 -0.00219 -0.00307 2.34685 D23 -2.83683 -0.00001 -0.00029 -0.00169 -0.00199 -2.83882 D24 1.31324 -0.00002 -0.00059 -0.00192 -0.00250 1.31074 D25 -0.82079 -0.00003 -0.00025 -0.00194 -0.00219 -0.82298 D26 -0.00175 -0.00001 -0.00060 -0.00026 -0.00087 -0.00261 D27 -3.13985 -0.00001 -0.00055 -0.00030 -0.00085 -3.14070 D28 -3.12373 -0.00002 -0.00051 -0.00087 -0.00138 -3.12510 D29 0.02136 -0.00002 -0.00046 -0.00091 -0.00136 0.02000 D30 0.30284 0.00001 -0.00005 -0.00013 -0.00018 0.30266 D31 -1.80531 0.00003 0.00014 0.00017 0.00031 -1.80500 D32 2.44386 -0.00001 -0.00063 -0.00015 -0.00078 2.44308 D33 -2.85928 0.00001 -0.00015 0.00051 0.00036 -2.85892 D34 1.31575 0.00004 0.00004 0.00081 0.00085 1.31660 D35 -0.71827 0.00000 -0.00073 0.00049 -0.00024 -0.71851 D36 3.14154 0.00000 -0.00001 0.00002 0.00001 3.14156 D37 0.00140 0.00000 -0.00003 -0.00001 -0.00004 0.00136 D38 0.00169 0.00000 0.00008 -0.00002 0.00005 0.00174 D39 -3.13845 0.00000 0.00006 -0.00006 0.00000 -3.13845 D40 3.13850 0.00001 0.00014 0.00029 0.00043 3.13893 D41 -0.00134 0.00001 0.00016 0.00034 0.00049 -0.00085 D42 -0.00164 0.00000 0.00012 0.00025 0.00037 -0.00127 D43 -3.14148 0.00001 0.00014 0.00030 0.00044 -3.14104 D44 0.00153 0.00000 0.00016 -0.00020 -0.00004 0.00150 D45 3.13963 0.00000 0.00011 -0.00016 -0.00005 3.13958 D46 -3.13831 0.00000 0.00018 -0.00015 0.00003 -3.13828 D47 -0.00021 0.00000 0.00013 -0.00012 0.00002 -0.00019 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006057 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-7.935222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.436492 2.174491 -0.459617 2 16 0 -1.437209 1.117126 0.394966 3 8 0 -1.616870 1.333319 1.832681 4 6 0 -4.483106 0.863749 -0.085862 5 6 0 -3.779436 -0.350515 -0.029999 6 6 0 -5.889192 0.851372 -0.105650 7 1 0 -6.436284 1.793135 -0.144942 8 6 0 -6.593370 -0.350636 -0.073520 9 1 0 -7.681489 -0.347738 -0.089239 10 6 0 -5.894449 -1.562492 -0.019205 11 1 0 -6.439117 -2.504872 0.008616 12 6 0 -4.501437 -1.560591 0.001376 13 1 0 -3.964165 -2.506642 0.045559 14 6 0 -3.814571 2.212074 -0.090637 15 6 0 -2.291070 -0.437560 -0.026739 16 1 0 -3.894733 2.692183 0.909188 17 1 0 -4.245520 2.888891 -0.858678 18 1 0 -1.934713 -0.748212 -1.030439 19 1 0 -1.950059 -1.223041 0.678587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687275 0.000000 3 O 2.575651 1.464938 0.000000 4 C 2.458936 3.094007 3.480892 0.000000 5 C 2.892011 2.796533 3.313845 1.404531 0.000000 6 C 3.714441 4.487916 4.716157 1.406280 2.429264 7 H 4.030235 5.073386 5.229644 2.163829 3.415741 8 C 4.879034 5.381431 5.588816 2.434769 2.814270 9 H 5.831708 6.432054 6.580223 3.420142 3.902503 10 C 5.110428 5.217171 5.487521 2.807664 2.437680 11 H 6.175491 6.187667 6.427518 3.896474 3.422958 12 C 4.292709 4.088347 4.477625 2.425978 1.409451 13 H 4.949949 4.431624 4.842407 3.412639 2.165345 14 C 1.427117 2.662062 3.049795 1.504973 2.563548 15 C 2.651668 1.823174 2.654807 2.549886 1.490913 16 H 2.065938 2.963892 2.808560 2.163210 3.186437 17 H 1.985498 3.549280 4.070997 2.180572 3.376047 18 H 3.019902 2.399744 3.554047 3.159897 2.135895 19 H 3.615985 2.412434 2.824523 3.369777 2.147095 6 7 8 9 10 6 C 0.000000 7 H 1.089849 0.000000 8 C 1.393457 2.150705 0.000000 9 H 2.156493 2.477292 1.088236 0.000000 10 C 2.415417 3.401415 1.400013 2.161953 0.000000 11 H 3.402918 4.300750 2.161313 2.491243 1.088815 12 C 2.784759 3.874599 2.417806 3.404695 1.393165 13 H 3.873610 4.963441 3.402244 4.300876 2.149793 14 C 2.481086 2.655530 3.780145 4.637423 4.310260 15 C 3.822833 4.708798 4.303432 5.391529 3.774900 16 H 2.897645 2.894643 4.184149 4.957569 4.791976 17 H 2.724003 2.551382 4.077181 4.782644 4.820632 18 H 4.364838 5.244682 4.772510 5.837094 4.167152 19 H 4.520507 5.468248 4.784046 5.848504 4.019994 11 12 13 14 15 11 H 0.000000 12 C 2.155533 0.000000 13 H 2.475228 1.088865 0.000000 14 C 5.398859 3.835786 4.723051 0.000000 15 C 4.634795 2.479458 2.661874 3.057074 0.000000 16 H 5.856133 4.390706 5.270527 1.112016 3.639092 17 H 5.886998 4.539061 5.478009 1.110714 3.946806 18 H 4.945214 2.883171 2.892840 3.630480 1.109463 19 H 4.716311 2.661219 2.470825 3.983482 1.109393 16 17 18 19 16 H 0.000000 17 H 1.813035 0.000000 18 H 4.409098 4.312522 0.000000 19 H 4.377661 4.953818 1.773828 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 8 0 1.668935 1.096658 -0.722076 2 16 0 2.211776 -0.378483 -0.108743 3 8 0 2.337182 -0.283010 1.347691 4 6 0 -0.674308 0.735915 -0.069817 5 6 0 -0.569209 -0.658675 -0.199351 6 6 0 -1.934182 1.319808 0.152467 7 1 0 -2.016350 2.401504 0.257131 8 6 0 -3.080321 0.532469 0.242923 9 1 0 -4.049912 0.995583 0.415191 10 6 0 -2.978607 -0.857769 0.112811 11 1 0 -3.870238 -1.478490 0.185039 12 6 0 -1.734830 -1.445662 -0.106985 13 1 0 -1.662622 -2.527667 -0.205367 14 6 0 0.507458 1.666450 -0.119607 15 6 0 0.718424 -1.364588 -0.457250 16 1 0 0.778147 2.010323 0.902673 17 1 0 0.316390 2.549562 -0.765589 18 1 0 0.766917 -1.672109 -1.522138 19 1 0 0.773755 -2.299836 0.136891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1855294 0.7276791 0.6065130 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 342.7800958293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000044 0.000074 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) = -0.779814770497E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 8 0.000151005 -0.000119781 0.000055989 2 16 -0.000082589 -0.000003519 0.000011446 3 8 -0.000039593 0.000004727 -0.000073052 4 6 0.000049465 -0.000032727 0.000002294 5 6 -0.000060992 0.000028811 -0.000035001 6 6 -0.000043157 -0.000036099 0.000034651 7 1 0.000011517 0.000009046 0.000004323 8 6 0.000012898 0.000044426 -0.000005540 9 1 -0.000002795 -0.000013806 0.000005741 10 6 0.000038604 -0.000011956 0.000006491 11 1 -0.000014800 0.000003868 -0.000007697 12 6 -0.000053534 -0.000017536 0.000017946 13 1 0.000013485 0.000001759 -0.000003512 14 6 -0.000082632 0.000029487 0.000046508 15 6 0.000109367 0.000100495 0.000087203 16 1 -0.000008719 0.000019699 -0.000027666 17 1 0.000009897 -0.000009638 -0.000036862 18 1 -0.000019113 0.000032502 -0.000067138 19 1 0.000011687 -0.000029755 -0.000016124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151005 RMS 0.000046951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126312 RMS 0.000025301 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -1.21D-06 DEPred=-7.94D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-03 DXNew= 2.4000D+00 2.9718D-02 Trust test= 1.53D+00 RLast= 9.91D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00353 0.00923 0.01765 0.01846 0.01988 Eigenvalues --- 0.02031 0.02123 0.02148 0.02158 0.02207 Eigenvalues --- 0.02300 0.05193 0.05833 0.06843 0.07989 Eigenvalues --- 0.08133 0.11750 0.12263 0.12680 0.13426 Eigenvalues --- 0.15981 0.16000 0.16025 0.16235 0.17067 Eigenvalues --- 0.21234 0.22001 0.22379 0.22793 0.24560 Eigenvalues --- 0.24704 0.32980 0.36973 0.37127 0.37228 Eigenvalues --- 0.37231 0.37257 0.37266 0.37579 0.37715 Eigenvalues --- 0.38786 0.40025 0.40703 0.43380 0.43472 Eigenvalues --- 0.44755 0.48407 0.52509 0.57985 0.62106 Eigenvalues --- 0.77051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.87697948D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.41791 -1.52566 -0.07114 0.28031 -0.10142 Iteration 1 RMS(Cart)= 0.00244058 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18849 -0.00013 0.00054 0.00002 0.00057 3.18906 R2 2.69686 0.00007 0.00008 0.00007 0.00015 2.69701 R3 2.76833 -0.00007 -0.00026 0.00015 -0.00011 2.76822 R4 3.44530 -0.00009 0.00014 -0.00030 -0.00016 3.44514 R5 2.65418 -0.00004 -0.00009 -0.00007 -0.00017 2.65401 R6 2.65748 0.00002 0.00024 0.00000 0.00024 2.65772 R7 2.84399 0.00000 -0.00016 0.00002 -0.00014 2.84385 R8 2.66348 0.00002 0.00018 0.00005 0.00023 2.66370 R9 2.81742 0.00006 0.00011 0.00006 0.00017 2.81759 R10 2.05952 0.00000 -0.00003 0.00000 -0.00003 2.05949 R11 2.63325 -0.00003 -0.00021 -0.00003 -0.00024 2.63301 R12 2.05647 0.00000 -0.00001 0.00000 -0.00001 2.05646 R13 2.64564 0.00001 0.00022 -0.00006 0.00016 2.64580 R14 2.05756 0.00000 -0.00002 0.00000 -0.00002 2.05754 R15 2.63270 -0.00002 -0.00023 0.00000 -0.00023 2.63247 R16 2.05766 0.00000 -0.00004 0.00002 -0.00002 2.05764 R17 2.10141 -0.00002 0.00002 -0.00009 -0.00007 2.10133 R18 2.09895 0.00002 0.00018 0.00000 0.00018 2.09913 R19 2.09658 0.00005 -0.00012 0.00008 -0.00004 2.09654 R20 2.09645 0.00001 -0.00010 -0.00001 -0.00011 2.09633 A1 2.04592 0.00002 0.00005 -0.00024 -0.00020 2.04572 A2 1.90918 -0.00001 0.00011 -0.00022 -0.00012 1.90906 A3 1.71112 0.00000 -0.00026 -0.00027 -0.00053 1.71059 A4 1.87068 0.00000 0.00045 0.00019 0.00063 1.87132 A5 2.08734 0.00000 -0.00006 -0.00003 -0.00008 2.08726 A6 2.15570 0.00000 0.00023 0.00007 0.00029 2.15599 A7 2.03980 0.00000 -0.00016 -0.00004 -0.00019 2.03961 A8 2.07886 0.00000 0.00004 0.00002 0.00006 2.07891 A9 2.15401 -0.00001 0.00004 -0.00008 -0.00005 2.15396 A10 2.05015 0.00001 -0.00006 0.00007 0.00001 2.05016 A11 2.08843 -0.00001 -0.00012 -0.00006 -0.00018 2.08825 A12 2.10894 0.00000 -0.00001 0.00003 0.00002 2.10896 A13 2.08582 0.00001 0.00013 0.00003 0.00016 2.08598 A14 2.09747 0.00001 0.00007 0.00006 0.00013 2.09760 A15 2.08897 0.00000 0.00003 0.00001 0.00004 2.08901 A16 2.09675 -0.00001 -0.00010 -0.00007 -0.00017 2.09658 A17 2.09491 -0.00001 -0.00009 -0.00007 -0.00016 2.09475 A18 2.09274 0.00000 0.00000 -0.00001 -0.00001 2.09273 A19 2.09554 0.00002 0.00009 0.00008 0.00017 2.09570 A20 2.10952 0.00000 -0.00001 -0.00002 -0.00003 2.10950 A21 2.08757 -0.00001 -0.00015 0.00000 -0.00016 2.08742 A22 2.08608 0.00001 0.00016 0.00002 0.00018 2.08627 A23 1.98907 -0.00002 0.00040 -0.00014 0.00025 1.98932 A24 1.88961 -0.00001 -0.00014 0.00006 -0.00009 1.88953 A25 1.78434 0.00001 -0.00036 0.00007 -0.00030 1.78405 A26 1.93043 0.00003 0.00050 -0.00001 0.00049 1.93092 A27 1.95602 -0.00001 -0.00022 -0.00006 -0.00027 1.95575 A28 1.90781 0.00000 -0.00026 0.00010 -0.00016 1.90765 A29 2.00232 0.00001 -0.00028 -0.00025 -0.00053 2.00179 A30 1.87296 -0.00001 -0.00055 0.00023 -0.00032 1.87264 A31 1.88888 0.00001 0.00008 0.00020 0.00027 1.88915 A32 1.91242 -0.00001 0.00042 -0.00016 0.00026 1.91268 A33 1.92793 -0.00001 -0.00028 0.00002 -0.00027 1.92766 A34 1.85270 0.00001 0.00069 -0.00001 0.00068 1.85339 D1 -0.89007 0.00003 -0.00008 0.00096 0.00087 -0.88920 D2 1.05542 0.00003 0.00032 0.00098 0.00131 1.05673 D3 -0.93003 0.00000 0.00195 0.00002 0.00196 -0.92806 D4 1.22588 0.00001 0.00276 -0.00005 0.00270 1.22858 D5 -3.04436 0.00001 0.00224 0.00011 0.00235 -3.04201 D6 -0.70081 -0.00002 -0.00112 -0.00125 -0.00237 -0.70318 D7 1.42843 -0.00004 -0.00117 -0.00145 -0.00262 1.42581 D8 -2.86215 -0.00002 -0.00061 -0.00125 -0.00186 -2.86401 D9 1.27561 -0.00003 -0.00098 -0.00154 -0.00252 1.27308 D10 -2.87834 -0.00005 -0.00104 -0.00174 -0.00277 -2.88111 D11 -0.88573 -0.00003 -0.00047 -0.00154 -0.00201 -0.88774 D12 0.00308 0.00000 0.00129 0.00022 0.00151 0.00459 D13 3.12436 0.00001 0.00230 0.00025 0.00254 3.12691 D14 3.11571 0.00001 0.00205 0.00034 0.00240 3.11810 D15 -0.04619 0.00001 0.00306 0.00037 0.00343 -0.04277 D16 3.13732 0.00000 -0.00093 -0.00012 -0.00105 3.13626 D17 -0.00250 0.00000 -0.00093 -0.00014 -0.00106 -0.00356 D18 0.02280 -0.00001 -0.00165 -0.00023 -0.00189 0.02091 D19 -3.11702 -0.00001 -0.00165 -0.00025 -0.00190 -3.11891 D20 0.33101 -0.00003 -0.00375 -0.00076 -0.00452 0.32649 D21 -1.80262 -0.00002 -0.00423 -0.00073 -0.00496 -1.80758 D22 2.34685 -0.00004 -0.00410 -0.00081 -0.00491 2.34194 D23 -2.83882 -0.00003 -0.00301 -0.00065 -0.00365 -2.84247 D24 1.31074 -0.00002 -0.00348 -0.00061 -0.00409 1.30664 D25 -0.82298 -0.00003 -0.00336 -0.00069 -0.00405 -0.82703 D26 -0.00261 0.00000 -0.00073 -0.00015 -0.00088 -0.00350 D27 -3.14070 0.00000 -0.00075 -0.00012 -0.00087 -3.14157 D28 -3.12510 0.00000 -0.00168 -0.00017 -0.00185 -3.12696 D29 0.02000 -0.00001 -0.00170 -0.00014 -0.00184 0.01816 D30 0.30266 0.00001 -0.00035 0.00074 0.00039 0.30305 D31 -1.80500 0.00002 0.00024 0.00073 0.00098 -1.80402 D32 2.44308 0.00002 -0.00068 0.00083 0.00015 2.44323 D33 -2.85892 0.00001 0.00064 0.00077 0.00141 -2.85752 D34 1.31660 0.00002 0.00123 0.00076 0.00200 1.31859 D35 -0.71851 0.00002 0.00031 0.00086 0.00117 -0.71734 D36 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D37 0.00136 0.00000 -0.00002 -0.00003 -0.00005 0.00131 D38 0.00174 0.00000 0.00000 -0.00006 -0.00005 0.00169 D39 -3.13845 0.00000 -0.00002 -0.00005 -0.00006 -3.13852 D40 3.13893 0.00000 0.00052 0.00011 0.00063 3.13956 D41 -0.00085 0.00000 0.00059 0.00011 0.00070 -0.00015 D42 -0.00127 0.00000 0.00050 0.00012 0.00062 -0.00065 D43 -3.14104 0.00000 0.00057 0.00012 0.00069 -3.14036 D44 0.00150 0.00000 -0.00021 -0.00002 -0.00023 0.00127 D45 3.13958 0.00000 -0.00019 -0.00005 -0.00024 3.13934 D46 -3.13828 0.00000 -0.00014 -0.00002 -0.00016 -3.13844 D47 -0.00019 0.00000 -0.00012 -0.00005 -0.00018 -0.00037 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009386 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-4.894641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.435391 2.173931 -0.459093 2 16 0 -1.438000 1.116569 0.398292 3 8 0 -1.621497 1.332960 1.835433 4 6 0 -4.482638 0.863675 -0.085750 5 6 0 -3.779168 -0.350648 -0.030863 6 6 0 -5.888880 0.851454 -0.103462 7 1 0 -6.435758 1.793395 -0.141001 8 6 0 -6.593084 -0.350395 -0.071500 9 1 0 -7.681220 -0.347496 -0.085554 10 6 0 -5.894232 -1.562490 -0.019505 11 1 0 -6.439145 -2.504737 0.007572 12 6 0 -4.501323 -1.560790 -0.000213 13 1 0 -3.963960 -2.506851 0.042391 14 6 0 -3.814232 2.211974 -0.092710 15 6 0 -2.290718 -0.437770 -0.026632 16 1 0 -3.896352 2.695196 0.905412 17 1 0 -4.243804 2.886529 -0.863645 18 1 0 -1.933322 -0.746215 -1.030621 19 1 0 -1.950558 -1.224248 0.677898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687575 0.000000 3 O 2.575753 1.464879 0.000000 4 C 2.459141 3.093230 3.478118 0.000000 5 C 2.891818 2.796063 3.312573 1.404444 0.000000 6 C 3.715104 4.486911 4.711870 1.406406 2.429239 7 H 4.030996 5.072132 5.224501 2.163819 3.415629 8 C 4.879433 5.380296 5.584511 2.434780 2.814210 9 H 5.832310 6.430815 6.575284 3.420213 3.902436 10 C 5.110543 5.216312 5.484586 2.807714 2.437659 11 H 6.175577 6.186919 6.424852 3.896514 3.423018 12 C 4.292642 4.087909 4.476246 2.426045 1.409571 13 H 4.949518 4.431288 4.842136 3.412608 2.165347 14 C 1.427195 2.662231 3.049342 1.504901 2.563608 15 C 2.651213 1.823090 2.655301 2.549856 1.491004 16 H 2.065913 2.965254 2.809910 2.163470 3.188653 17 H 1.985401 3.549335 4.071252 2.180390 3.374718 18 H 3.017610 2.399396 3.554500 3.159674 2.136150 19 H 3.615996 2.412534 2.826213 3.369571 2.146936 6 7 8 9 10 6 C 0.000000 7 H 1.089834 0.000000 8 C 1.393330 2.150679 0.000000 9 H 2.156452 2.477431 1.088230 0.000000 10 C 2.415410 3.401467 1.400098 2.161921 0.000000 11 H 3.402813 4.300701 2.161282 2.491006 1.088803 12 C 2.784761 3.874586 2.417768 3.404572 1.393043 13 H 3.873603 4.963420 3.402289 4.300838 2.149790 14 C 2.480987 2.655173 3.779975 4.637298 4.310259 15 C 3.822927 4.708773 4.303488 5.391580 3.774964 16 H 2.896096 2.890814 4.183580 4.956330 4.793212 17 H 2.725010 2.553785 4.077290 4.783322 4.819777 18 H 4.365617 5.245282 4.773885 5.838703 4.168629 19 H 4.519893 5.467521 4.783123 5.847395 4.019121 11 12 13 14 15 11 H 0.000000 12 C 2.155516 0.000000 13 H 2.475430 1.088855 0.000000 14 C 5.398850 3.835934 4.723133 0.000000 15 C 4.634972 2.479646 2.661880 3.057221 0.000000 16 H 5.857577 4.393126 5.273582 1.111978 3.641736 17 H 5.885940 4.537673 5.476109 1.110810 3.945390 18 H 4.946987 2.884424 2.893905 3.628826 1.109444 19 H 4.715548 2.660732 2.470370 3.984311 1.109332 16 17 18 19 16 H 0.000000 17 H 1.812979 0.000000 18 H 4.409651 4.308484 0.000000 19 H 4.381771 4.953162 1.774218 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 8 0 1.669922 1.095363 -0.723344 2 16 0 2.211423 -0.379214 -0.106651 3 8 0 2.333807 -0.281482 1.349832 4 6 0 -0.673608 0.735854 -0.070658 5 6 0 -0.569051 -0.658637 -0.200754 6 6 0 -1.933145 1.319922 0.153860 7 1 0 -2.014648 2.401516 0.259935 8 6 0 -3.079338 0.532927 0.244678 9 1 0 -4.048618 0.996019 0.418702 10 6 0 -2.978306 -0.857265 0.112648 11 1 0 -3.870256 -1.477540 0.184596 12 6 0 -1.735010 -1.445358 -0.108559 13 1 0 -1.663098 -2.527255 -0.208224 14 6 0 0.507846 1.666519 -0.123140 15 6 0 0.718597 -1.365008 -0.457845 16 1 0 0.778225 2.014477 0.897798 17 1 0 0.316580 2.547211 -0.772522 18 1 0 0.768628 -1.671255 -1.523009 19 1 0 0.772663 -2.300536 0.135858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1843613 0.7279342 0.6068341 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 342.7909135031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 0.000113 0.000092 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) = -0.779827266332E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 8 0.000149043 -0.000177699 0.000136310 2 16 -0.000094141 0.000089237 -0.000055659 3 8 -0.000048292 -0.000013535 -0.000047925 4 6 -0.000004538 -0.000061310 -0.000015300 5 6 -0.000036586 -0.000022890 0.000002661 6 6 0.000024308 0.000008593 0.000019417 7 1 -0.000001084 0.000012211 -0.000005495 8 6 -0.000009509 -0.000003969 0.000002427 9 1 -0.000009891 -0.000005801 0.000001653 10 6 -0.000008963 -0.000001373 -0.000002356 11 1 -0.000010337 -0.000007077 -0.000002297 12 6 0.000027553 0.000032568 0.000022867 13 1 0.000008580 -0.000005578 0.000004102 14 6 -0.000020225 0.000099977 -0.000008745 15 6 0.000012755 0.000144582 0.000070153 16 1 -0.000001075 -0.000006139 -0.000015028 17 1 0.000004648 -0.000026462 -0.000015872 18 1 -0.000026848 -0.000005655 -0.000057152 19 1 0.000044601 -0.000049678 -0.000033762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177699 RMS 0.000052062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208083 RMS 0.000028609 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -1.25D-06 DEPred=-4.89D-07 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.4000D+00 4.5155D-02 Trust test= 2.55D+00 RLast= 1.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00262 0.00514 0.01799 0.01854 0.01994 Eigenvalues --- 0.02032 0.02123 0.02144 0.02159 0.02205 Eigenvalues --- 0.02299 0.04962 0.05784 0.06843 0.08018 Eigenvalues --- 0.08236 0.11560 0.12285 0.12689 0.13461 Eigenvalues --- 0.15998 0.16000 0.16052 0.16351 0.18295 Eigenvalues --- 0.21185 0.21993 0.22395 0.22716 0.24636 Eigenvalues --- 0.24714 0.30045 0.36799 0.37193 0.37229 Eigenvalues --- 0.37232 0.37252 0.37322 0.37466 0.37848 Eigenvalues --- 0.38921 0.39993 0.40838 0.43260 0.43894 Eigenvalues --- 0.44741 0.48408 0.54085 0.59164 0.62112 Eigenvalues --- 0.76011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.13427321D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.36884 -1.60106 0.12093 0.14322 -0.03193 Iteration 1 RMS(Cart)= 0.00348689 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18906 -0.00021 0.00024 -0.00004 0.00020 3.18926 R2 2.69701 0.00002 0.00024 -0.00003 0.00022 2.69722 R3 2.76822 -0.00004 -0.00021 0.00004 -0.00017 2.76805 R4 3.44514 -0.00006 -0.00054 -0.00008 -0.00062 3.44452 R5 2.65401 -0.00003 -0.00018 -0.00003 -0.00021 2.65380 R6 2.65772 -0.00001 0.00025 0.00003 0.00027 2.65800 R7 2.84385 0.00003 -0.00008 0.00006 -0.00002 2.84383 R8 2.66370 -0.00003 0.00021 -0.00005 0.00017 2.66387 R9 2.81759 0.00001 0.00026 -0.00005 0.00021 2.81780 R10 2.05949 0.00001 -0.00002 0.00002 0.00000 2.05949 R11 2.63301 0.00002 -0.00024 0.00000 -0.00024 2.63277 R12 2.05646 0.00001 0.00000 0.00001 0.00001 2.05647 R13 2.64580 0.00001 0.00022 0.00004 0.00026 2.64606 R14 2.05754 0.00001 0.00000 0.00001 0.00000 2.05754 R15 2.63247 0.00003 -0.00023 0.00000 -0.00023 2.63224 R16 2.05764 0.00001 0.00000 0.00000 0.00000 2.05764 R17 2.10133 -0.00002 -0.00013 -0.00004 -0.00017 2.10116 R18 2.09913 -0.00001 0.00017 -0.00002 0.00015 2.09928 R19 2.09654 0.00004 0.00015 -0.00004 0.00011 2.09666 R20 2.09633 0.00003 -0.00005 -0.00002 -0.00007 2.09627 A1 2.04572 0.00005 0.00001 0.00016 0.00017 2.04589 A2 1.90906 0.00000 -0.00020 0.00006 -0.00014 1.90892 A3 1.71059 0.00000 -0.00057 -0.00027 -0.00085 1.70974 A4 1.87132 -0.00004 0.00050 0.00017 0.00067 1.87198 A5 2.08726 0.00001 -0.00008 0.00000 -0.00008 2.08718 A6 2.15599 -0.00002 0.00031 0.00006 0.00036 2.15636 A7 2.03961 0.00000 -0.00021 -0.00005 -0.00026 2.03935 A8 2.07891 0.00001 0.00007 0.00004 0.00011 2.07902 A9 2.15396 -0.00002 -0.00010 -0.00009 -0.00020 2.15376 A10 2.05016 0.00001 0.00005 0.00005 0.00010 2.05027 A11 2.08825 0.00000 -0.00026 0.00005 -0.00022 2.08803 A12 2.10896 -0.00001 0.00001 -0.00002 0.00000 2.10895 A13 2.08598 0.00001 0.00025 -0.00003 0.00022 2.08620 A14 2.09760 0.00001 0.00020 -0.00001 0.00019 2.09779 A15 2.08901 -0.00001 0.00003 -0.00001 0.00003 2.08903 A16 2.09658 0.00000 -0.00023 0.00002 -0.00021 2.09636 A17 2.09475 0.00000 -0.00023 0.00002 -0.00021 2.09455 A18 2.09273 0.00000 -0.00001 0.00001 0.00000 2.09272 A19 2.09570 0.00001 0.00024 -0.00003 0.00021 2.09591 A20 2.10950 0.00000 -0.00004 -0.00002 -0.00005 2.10944 A21 2.08742 0.00000 -0.00023 0.00004 -0.00019 2.08723 A22 2.08627 0.00001 0.00027 -0.00002 0.00024 2.08651 A23 1.98932 -0.00002 0.00015 0.00013 0.00028 1.98959 A24 1.88953 -0.00001 -0.00012 -0.00009 -0.00021 1.88932 A25 1.78405 0.00002 -0.00031 0.00002 -0.00029 1.78375 A26 1.93092 0.00000 0.00057 -0.00008 0.00049 1.93141 A27 1.95575 -0.00001 -0.00030 -0.00009 -0.00039 1.95536 A28 1.90765 0.00001 -0.00007 0.00013 0.00006 1.90771 A29 2.00179 0.00002 -0.00054 -0.00024 -0.00078 2.00101 A30 1.87264 0.00002 -0.00028 0.00030 0.00003 1.87267 A31 1.88915 0.00000 0.00052 -0.00001 0.00051 1.88966 A32 1.91268 -0.00003 0.00012 -0.00003 0.00009 1.91277 A33 1.92766 0.00001 -0.00035 0.00011 -0.00023 1.92743 A34 1.85339 -0.00001 0.00063 -0.00013 0.00050 1.85388 D1 -0.88920 0.00005 0.00117 0.00026 0.00143 -0.88777 D2 1.05673 0.00000 0.00141 0.00034 0.00175 1.05848 D3 -0.92806 0.00002 0.00232 0.00108 0.00340 -0.92467 D4 1.22858 0.00000 0.00307 0.00099 0.00407 1.23265 D5 -3.04201 0.00002 0.00280 0.00111 0.00392 -3.03809 D6 -0.70318 -0.00002 -0.00267 -0.00150 -0.00417 -0.70735 D7 1.42581 -0.00003 -0.00308 -0.00147 -0.00455 1.42126 D8 -2.86401 -0.00004 -0.00224 -0.00148 -0.00371 -2.86772 D9 1.27308 -0.00002 -0.00297 -0.00150 -0.00447 1.26861 D10 -2.88111 -0.00004 -0.00338 -0.00147 -0.00485 -2.88597 D11 -0.88774 -0.00004 -0.00254 -0.00147 -0.00401 -0.89175 D12 0.00459 -0.00001 0.00154 0.00006 0.00160 0.00618 D13 3.12691 -0.00001 0.00280 -0.00012 0.00269 3.12960 D14 3.11810 -0.00001 0.00234 0.00023 0.00257 3.12067 D15 -0.04277 -0.00002 0.00360 0.00006 0.00366 -0.03910 D16 3.13626 0.00000 -0.00107 -0.00001 -0.00108 3.13519 D17 -0.00356 0.00001 -0.00112 -0.00001 -0.00113 -0.00469 D18 0.02091 0.00000 -0.00182 -0.00018 -0.00199 0.01892 D19 -3.11891 0.00001 -0.00187 -0.00018 -0.00205 -3.12096 D20 0.32649 -0.00004 -0.00508 -0.00146 -0.00654 0.31995 D21 -1.80758 -0.00001 -0.00547 -0.00137 -0.00684 -1.81442 D22 2.34194 -0.00002 -0.00558 -0.00142 -0.00700 2.33493 D23 -2.84247 -0.00004 -0.00430 -0.00129 -0.00559 -2.84806 D24 1.30664 -0.00001 -0.00469 -0.00120 -0.00589 1.30075 D25 -0.82703 -0.00002 -0.00480 -0.00125 -0.00605 -0.83308 D26 -0.00350 0.00000 -0.00083 -0.00006 -0.00089 -0.00438 D27 -3.14157 0.00000 -0.00083 -0.00004 -0.00088 3.14074 D28 -3.12696 0.00001 -0.00201 0.00010 -0.00191 -3.12887 D29 0.01816 0.00001 -0.00202 0.00012 -0.00190 0.01625 D30 0.30305 0.00002 0.00064 0.00149 0.00213 0.30519 D31 -1.80402 0.00001 0.00129 0.00129 0.00257 -1.80145 D32 2.44323 0.00003 0.00066 0.00139 0.00205 2.44528 D33 -2.85752 0.00001 0.00188 0.00133 0.00321 -2.85431 D34 1.31859 0.00000 0.00253 0.00112 0.00365 1.32224 D35 -0.71734 0.00003 0.00190 0.00123 0.00313 -0.71422 D36 3.14152 0.00000 -0.00005 -0.00005 -0.00010 3.14142 D37 0.00131 0.00000 -0.00006 -0.00003 -0.00009 0.00122 D38 0.00169 0.00000 -0.00010 -0.00005 -0.00015 0.00154 D39 -3.13852 0.00000 -0.00010 -0.00004 -0.00014 -3.13866 D40 3.13956 0.00000 0.00072 0.00003 0.00075 3.14031 D41 -0.00015 0.00000 0.00079 0.00003 0.00081 0.00066 D42 -0.00065 0.00000 0.00071 0.00005 0.00076 0.00011 D43 -3.14036 0.00000 0.00078 0.00004 0.00082 -3.13954 D44 0.00127 0.00000 -0.00034 0.00002 -0.00033 0.00094 D45 3.13934 0.00000 -0.00034 0.00000 -0.00034 3.13901 D46 -3.13844 0.00000 -0.00028 0.00001 -0.00026 -3.13870 D47 -0.00037 0.00000 -0.00027 0.00000 -0.00027 -0.00064 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013846 0.001800 NO RMS Displacement 0.003487 0.001200 NO Predicted change in Energy=-7.355209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.433607 2.173202 -0.457374 2 16 0 -1.439263 1.115613 0.403472 3 8 0 -1.628824 1.331183 1.839857 4 6 0 -4.481991 0.863640 -0.085816 5 6 0 -3.778754 -0.350737 -0.031972 6 6 0 -5.888409 0.851620 -0.100944 7 1 0 -6.435024 1.793786 -0.136659 8 6 0 -6.592645 -0.350058 -0.068787 9 1 0 -7.680813 -0.347206 -0.080733 10 6 0 -5.893817 -1.562432 -0.019299 11 1 0 -6.439015 -2.504533 0.007203 12 6 0 -4.501009 -1.560931 -0.001702 13 1 0 -3.963487 -2.506972 0.039268 14 6 0 -3.813742 2.211988 -0.095525 15 6 0 -2.290191 -0.437765 -0.027121 16 1 0 -3.899078 2.699329 0.900221 17 1 0 -4.240936 2.883272 -0.870742 18 1 0 -1.932025 -0.742471 -1.032043 19 1 0 -1.950652 -1.226485 0.675144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687682 0.000000 3 O 2.575644 1.464789 0.000000 4 C 2.459448 3.092100 3.473813 0.000000 5 C 2.891480 2.795176 3.309804 1.404333 0.000000 6 C 3.716084 4.485424 4.705397 1.406551 2.429211 7 H 4.032140 5.070433 5.217296 2.163816 3.415510 8 C 4.880106 5.378528 5.577546 2.434792 2.814132 9 H 5.833308 6.428937 6.567513 3.420327 3.902365 10 C 5.110766 5.214759 5.479018 2.807758 2.437593 11 H 6.175785 6.185466 6.419445 3.896560 3.423062 12 C 4.292497 4.086849 4.472707 2.426103 1.409658 13 H 4.948860 4.430290 4.839857 3.412552 2.165306 14 C 1.427309 2.662552 3.048834 1.504890 2.563752 15 C 2.650063 1.822764 2.655596 2.549723 1.491113 16 H 2.065788 2.967424 2.812257 2.163749 3.191608 17 H 1.985324 3.549311 4.071788 2.180168 3.372827 18 H 3.013798 2.399165 3.555247 3.158681 2.136354 19 H 3.615759 2.412622 2.828745 3.369771 2.146836 6 7 8 9 10 6 C 0.000000 7 H 1.089835 0.000000 8 C 1.393202 2.150702 0.000000 9 H 2.156456 2.477693 1.088237 0.000000 10 C 2.415439 3.401600 1.400236 2.161921 0.000000 11 H 3.402738 4.300728 2.161282 2.490754 1.088805 12 C 2.784803 3.874630 2.417779 3.404487 1.392921 13 H 3.873645 4.963463 3.402414 4.300872 2.149828 14 C 2.480902 2.654752 3.779828 4.637233 4.310310 15 C 3.822975 4.708658 4.303550 5.391649 3.775058 16 H 2.893751 2.885507 4.182468 4.954307 4.794487 17 H 2.726604 2.557319 4.077756 4.784648 4.818844 18 H 4.365896 5.245124 4.775273 5.840359 4.170586 19 H 4.519598 5.467235 4.782223 5.846300 4.017918 11 12 13 14 15 11 H 0.000000 12 C 2.155535 0.000000 13 H 2.475736 1.088854 0.000000 14 C 5.398906 3.836151 4.723259 0.000000 15 C 4.635240 2.479892 2.661944 3.057299 0.000000 16 H 5.859090 4.396089 5.277400 1.111887 3.645523 17 H 5.884792 4.535836 5.473557 1.110891 3.942891 18 H 4.949530 2.886374 2.896206 3.625845 1.109503 19 H 4.714334 2.659754 2.468905 3.985992 1.109298 16 17 18 19 16 H 0.000000 17 H 1.813012 0.000000 18 H 4.410094 4.301524 0.000000 19 H 4.388512 4.952299 1.774571 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 8 0 1.671610 1.093746 -0.724222 2 16 0 2.210863 -0.380113 -0.103566 3 8 0 2.327971 -0.280229 1.353114 4 6 0 -0.672646 0.735893 -0.072079 5 6 0 -0.568644 -0.658454 -0.202962 6 6 0 -1.931763 1.320065 0.155414 7 1 0 -2.012545 2.401554 0.263094 8 6 0 -3.077923 0.533338 0.247022 9 1 0 -4.046859 0.996270 0.423424 10 6 0 -2.977555 -0.856823 0.112719 11 1 0 -3.869802 -1.476679 0.184615 12 6 0 -1.734805 -1.445005 -0.110534 13 1 0 -1.663104 -2.526778 -0.211672 14 6 0 0.508391 1.666880 -0.127860 15 6 0 0.719060 -1.365031 -0.459840 16 1 0 0.777818 2.020333 0.891343 17 1 0 0.317074 2.544053 -0.782110 18 1 0 0.770834 -1.668320 -1.525829 19 1 0 0.771437 -2.301939 0.131768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1825813 0.7284090 0.6073666 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 342.8137142070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000208 0.000200 0.000113 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) = -0.779841204463E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 8 0.000099192 -0.000152477 0.000163141 2 16 -0.000057598 0.000188186 -0.000096205 3 8 -0.000042801 -0.000024480 0.000021111 4 6 -0.000073837 -0.000047102 -0.000035990 5 6 0.000013916 -0.000056856 0.000053248 6 6 0.000095677 0.000050230 0.000001069 7 1 -0.000012805 0.000004585 -0.000012339 8 6 -0.000010064 -0.000080819 0.000010357 9 1 -0.000006426 0.000005324 -0.000004405 10 6 -0.000078398 0.000037499 -0.000011414 11 1 0.000000908 -0.000010789 0.000005561 12 6 0.000086825 0.000059555 0.000027087 13 1 -0.000004301 -0.000013077 0.000010995 14 6 0.000058142 0.000100684 -0.000080433 15 6 -0.000116000 0.000071341 0.000005011 16 1 0.000002648 -0.000021631 0.000010561 17 1 -0.000001071 -0.000035269 0.000007868 18 1 -0.000031549 -0.000021328 -0.000019856 19 1 0.000077544 -0.000053574 -0.000055369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188186 RMS 0.000061963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212760 RMS 0.000033157 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -1.39D-06 DEPred=-7.36D-07 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 2.4000D+00 6.7527D-02 Trust test= 1.90D+00 RLast= 2.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00164 0.00438 0.01818 0.01858 0.02010 Eigenvalues --- 0.02030 0.02123 0.02158 0.02194 0.02236 Eigenvalues --- 0.02322 0.05017 0.05990 0.06843 0.07935 Eigenvalues --- 0.08238 0.11547 0.12315 0.12716 0.13459 Eigenvalues --- 0.15976 0.16000 0.16022 0.16129 0.17990 Eigenvalues --- 0.21294 0.21996 0.22674 0.23502 0.24653 Eigenvalues --- 0.25157 0.25754 0.36668 0.37224 0.37231 Eigenvalues --- 0.37234 0.37242 0.37393 0.37427 0.37922 Eigenvalues --- 0.38818 0.39970 0.40556 0.43489 0.44044 Eigenvalues --- 0.46313 0.48405 0.52624 0.60758 0.61734 Eigenvalues --- 0.75214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.55662488D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.59790 -2.43186 0.74015 0.14088 -0.04707 Iteration 1 RMS(Cart)= 0.00469033 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18926 -0.00021 -0.00002 -0.00011 -0.00013 3.18913 R2 2.69722 -0.00005 0.00019 -0.00004 0.00015 2.69738 R3 2.76805 0.00002 -0.00016 -0.00002 -0.00018 2.76787 R4 3.44452 0.00004 -0.00082 0.00006 -0.00076 3.44377 R5 2.65380 -0.00001 -0.00020 0.00000 -0.00020 2.65360 R6 2.65800 -0.00005 0.00022 -0.00004 0.00018 2.65818 R7 2.84383 0.00004 0.00009 -0.00001 0.00008 2.84391 R8 2.66387 -0.00005 0.00008 0.00004 0.00012 2.66399 R9 2.81780 -0.00004 0.00018 -0.00003 0.00015 2.81795 R10 2.05949 0.00001 0.00003 -0.00001 0.00001 2.05950 R11 2.63277 0.00005 -0.00018 -0.00001 -0.00019 2.63258 R12 2.05647 0.00001 0.00003 -0.00001 0.00002 2.05649 R13 2.64606 -0.00003 0.00024 -0.00006 0.00018 2.64625 R14 2.05754 0.00001 0.00002 -0.00001 0.00001 2.05755 R15 2.63224 0.00006 -0.00017 0.00001 -0.00016 2.63208 R16 2.05764 0.00001 0.00001 0.00000 0.00001 2.05765 R17 2.10116 0.00000 -0.00020 0.00001 -0.00019 2.10097 R18 2.09928 -0.00003 0.00009 -0.00001 0.00009 2.09936 R19 2.09666 0.00001 0.00019 -0.00007 0.00012 2.09678 R20 2.09627 0.00003 -0.00001 -0.00003 -0.00004 2.09623 A1 2.04589 0.00005 0.00036 0.00022 0.00057 2.04646 A2 1.90892 0.00003 -0.00020 0.00024 0.00003 1.90895 A3 1.70974 0.00001 -0.00092 -0.00030 -0.00123 1.70851 A4 1.87198 -0.00007 0.00054 0.00015 0.00069 1.87267 A5 2.08718 0.00002 -0.00006 0.00000 -0.00007 2.08711 A6 2.15636 -0.00002 0.00033 0.00009 0.00041 2.15677 A7 2.03935 0.00000 -0.00025 -0.00009 -0.00033 2.03902 A8 2.07902 0.00000 0.00012 0.00000 0.00012 2.07914 A9 2.15376 -0.00003 -0.00027 -0.00014 -0.00043 2.15333 A10 2.05027 0.00002 0.00016 0.00015 0.00032 2.05058 A11 2.08803 0.00001 -0.00019 0.00003 -0.00016 2.08787 A12 2.10895 0.00000 -0.00002 0.00000 -0.00001 2.10894 A13 2.08620 -0.00001 0.00020 -0.00003 0.00017 2.08638 A14 2.09779 0.00000 0.00018 -0.00003 0.00016 2.09794 A15 2.08903 -0.00001 0.00001 0.00002 0.00003 2.08907 A16 2.09636 0.00001 -0.00019 0.00001 -0.00019 2.09617 A17 2.09455 0.00001 -0.00019 0.00001 -0.00018 2.09437 A18 2.09272 -0.00001 0.00000 0.00000 0.00000 2.09272 A19 2.09591 0.00000 0.00019 -0.00001 0.00018 2.09609 A20 2.10944 0.00000 -0.00006 -0.00002 -0.00008 2.10936 A21 2.08723 0.00001 -0.00016 0.00005 -0.00010 2.08712 A22 2.08651 -0.00001 0.00022 -0.00003 0.00018 2.08669 A23 1.98959 0.00001 0.00024 0.00027 0.00050 1.99010 A24 1.88932 -0.00002 -0.00025 -0.00014 -0.00039 1.88893 A25 1.78375 0.00002 -0.00020 -0.00005 -0.00025 1.78350 A26 1.93141 -0.00003 0.00034 -0.00006 0.00028 1.93169 A27 1.95536 -0.00001 -0.00040 -0.00009 -0.00049 1.95487 A28 1.90771 0.00002 0.00023 0.00008 0.00031 1.90802 A29 2.00101 0.00001 -0.00080 -0.00033 -0.00114 1.99987 A30 1.87267 0.00004 0.00035 0.00007 0.00043 1.87309 A31 1.88966 -0.00002 0.00054 0.00001 0.00055 1.89021 A32 1.91277 -0.00003 -0.00008 0.00010 0.00002 1.91279 A33 1.92743 0.00004 -0.00013 0.00022 0.00009 1.92752 A34 1.85388 -0.00003 0.00021 -0.00006 0.00015 1.85403 D1 -0.88777 0.00004 0.00160 0.00016 0.00175 -0.88601 D2 1.05848 -0.00002 0.00174 0.00026 0.00199 1.06047 D3 -0.92467 0.00003 0.00368 0.00151 0.00519 -0.91948 D4 1.23265 -0.00001 0.00410 0.00150 0.00560 1.23825 D5 -3.03809 0.00002 0.00416 0.00151 0.00568 -3.03241 D6 -0.70735 -0.00002 -0.00470 -0.00192 -0.00662 -0.71397 D7 1.42126 -0.00003 -0.00507 -0.00195 -0.00702 1.41423 D8 -2.86772 -0.00006 -0.00439 -0.00198 -0.00636 -2.87408 D9 1.26861 0.00000 -0.00513 -0.00174 -0.00687 1.26174 D10 -2.88597 -0.00002 -0.00550 -0.00177 -0.00728 -2.89324 D11 -0.89175 -0.00005 -0.00482 -0.00180 -0.00662 -0.89837 D12 0.00618 -0.00002 0.00124 -0.00001 0.00122 0.00741 D13 3.12960 -0.00003 0.00206 -0.00007 0.00199 3.13159 D14 3.12067 -0.00002 0.00204 -0.00007 0.00197 3.12264 D15 -0.03910 -0.00004 0.00286 -0.00012 0.00274 -0.03636 D16 3.13519 0.00001 -0.00080 -0.00006 -0.00086 3.13433 D17 -0.00469 0.00001 -0.00087 -0.00003 -0.00090 -0.00558 D18 0.01892 0.00002 -0.00156 -0.00001 -0.00157 0.01735 D19 -3.12096 0.00002 -0.00163 0.00002 -0.00161 -3.12257 D20 0.31995 -0.00003 -0.00650 -0.00181 -0.00831 0.31164 D21 -1.81442 0.00000 -0.00661 -0.00177 -0.00838 -1.82279 D22 2.33493 0.00000 -0.00686 -0.00176 -0.00863 2.32631 D23 -2.84806 -0.00004 -0.00571 -0.00186 -0.00757 -2.85563 D24 1.30075 -0.00001 -0.00582 -0.00182 -0.00764 1.29311 D25 -0.83308 0.00000 -0.00608 -0.00182 -0.00789 -0.84097 D26 -0.00438 0.00001 -0.00066 0.00003 -0.00063 -0.00502 D27 3.14074 0.00001 -0.00065 0.00004 -0.00061 3.14014 D28 -3.12887 0.00003 -0.00143 0.00008 -0.00135 -3.13022 D29 0.01625 0.00002 -0.00142 0.00010 -0.00132 0.01493 D30 0.30519 0.00004 0.00313 0.00205 0.00519 0.31037 D31 -1.80145 0.00001 0.00329 0.00211 0.00540 -1.79605 D32 2.44528 0.00005 0.00316 0.00199 0.00515 2.45043 D33 -2.85431 0.00002 0.00395 0.00200 0.00594 -2.84836 D34 1.32224 -0.00001 0.00410 0.00206 0.00616 1.32840 D35 -0.71422 0.00003 0.00397 0.00194 0.00591 -0.70831 D36 3.14142 0.00000 -0.00012 0.00000 -0.00012 3.14130 D37 0.00122 0.00000 -0.00010 0.00005 -0.00004 0.00118 D38 0.00154 0.00000 -0.00019 0.00003 -0.00016 0.00138 D39 -3.13866 0.00000 -0.00017 0.00008 -0.00008 -3.13874 D40 3.14031 0.00000 0.00064 -0.00005 0.00059 3.14090 D41 0.00066 -0.00001 0.00069 -0.00004 0.00064 0.00131 D42 0.00011 0.00000 0.00067 0.00000 0.00066 0.00078 D43 -3.13954 -0.00001 0.00071 0.00001 0.00072 -3.13882 D44 0.00094 0.00000 -0.00031 0.00000 -0.00030 0.00064 D45 3.13901 0.00001 -0.00032 -0.00001 -0.00033 3.13867 D46 -3.13870 0.00000 -0.00026 0.00002 -0.00025 -3.13895 D47 -0.00064 0.00000 -0.00028 0.00000 -0.00028 -0.00092 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.019084 0.001800 NO RMS Displacement 0.004691 0.001200 NO Predicted change in Energy=-6.574563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.431099 2.172653 -0.453875 2 16 0 -1.441044 1.114275 0.410807 3 8 0 -1.638922 1.327210 1.846369 4 6 0 -4.481149 0.863627 -0.086306 5 6 0 -3.778164 -0.350804 -0.033235 6 6 0 -5.887694 0.851856 -0.098693 7 1 0 -6.434067 1.794224 -0.132998 8 6 0 -6.592007 -0.349639 -0.065649 9 1 0 -7.680206 -0.346774 -0.075350 10 6 0 -5.893269 -1.562253 -0.018066 11 1 0 -6.438758 -2.504188 0.008561 12 6 0 -4.500522 -1.560999 -0.002465 13 1 0 -3.962932 -2.507058 0.037342 14 6 0 -3.813094 2.212093 -0.098943 15 6 0 -2.289496 -0.437464 -0.028786 16 1 0 -3.903237 2.704190 0.893924 17 1 0 -4.236797 2.879259 -0.879675 18 1 0 -1.931131 -0.736158 -1.035510 19 1 0 -1.949694 -1.230009 0.668996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687616 0.000000 3 O 2.575547 1.464696 0.000000 4 C 2.459951 3.090660 3.468197 0.000000 5 C 2.891256 2.793879 3.305298 1.404225 0.000000 6 C 3.717352 4.483430 4.696945 1.406649 2.429155 7 H 4.033600 5.068366 5.208590 2.163811 3.415394 8 C 4.881171 5.376102 5.567825 2.434782 2.814030 9 H 5.834716 6.426363 6.556854 3.420403 3.902271 10 C 5.111367 5.212489 5.470336 2.807781 2.437521 11 H 6.176408 6.183221 6.410583 3.896590 3.423093 12 C 4.292603 4.085131 4.466396 2.426153 1.409723 13 H 4.948485 4.428707 4.834792 3.412530 2.165306 14 C 1.427390 2.663019 3.048652 1.504931 2.563977 15 C 2.648294 1.822363 2.655847 2.549409 1.491195 16 H 2.065498 2.970458 2.816087 2.163909 3.195036 17 H 1.985231 3.549189 4.072975 2.179889 3.370477 18 H 3.008230 2.399191 3.556416 3.156405 2.136489 19 H 3.615342 2.412687 2.832341 3.370766 2.146959 6 7 8 9 10 6 C 0.000000 7 H 1.089843 0.000000 8 C 1.393104 2.150727 0.000000 9 H 2.156469 2.477914 1.088246 0.000000 10 C 2.415462 3.401707 1.400333 2.161900 0.000000 11 H 3.402677 4.300745 2.161267 2.490516 1.088811 12 C 2.784847 3.874681 2.417787 3.404415 1.392834 13 H 3.873696 4.963522 3.402514 4.300890 2.149867 14 C 2.480768 2.654294 3.779674 4.637123 4.310378 15 C 3.822860 4.708371 4.303565 5.391673 3.775241 16 H 2.890415 2.878838 4.180447 4.951098 4.795257 17 H 2.728692 2.561801 4.078656 4.786575 4.818019 18 H 4.365067 5.243453 4.776379 5.841694 4.173268 19 H 4.520106 5.467978 4.781822 5.845761 4.016743 11 12 13 14 15 11 H 0.000000 12 C 2.155570 0.000000 13 H 2.475995 1.088860 0.000000 14 C 5.398979 3.836416 4.723496 0.000000 15 C 4.635635 2.480254 2.662326 3.057192 0.000000 16 H 5.860029 4.399102 5.281515 1.111786 3.650416 17 H 5.883800 4.533756 5.470680 1.110936 3.939117 18 H 4.953253 2.889519 2.900916 3.620929 1.109566 19 H 4.712897 2.658409 2.466367 3.988741 1.109276 16 17 18 19 16 H 0.000000 17 H 1.813164 0.000000 18 H 4.409979 4.290877 0.000000 19 H 4.398278 4.951294 1.774704 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 8 0 1.674201 1.092305 -0.724039 2 16 0 2.210118 -0.381041 -0.099465 3 8 0 2.319391 -0.280171 1.357662 4 6 0 -0.671479 0.736072 -0.074238 5 6 0 -0.567942 -0.658105 -0.206139 6 6 0 -1.930089 1.320183 0.156797 7 1 0 -2.010288 2.401565 0.266064 8 6 0 -3.076088 0.533562 0.249814 9 1 0 -4.044633 0.996242 0.429056 10 6 0 -2.976274 -0.856526 0.113345 11 1 0 -3.868668 -1.476114 0.185820 12 6 0 -1.734097 -1.444658 -0.112676 13 1 0 -1.662585 -2.526320 -0.215199 14 6 0 0.509036 1.667578 -0.133367 15 6 0 0.719797 -1.364337 -0.464262 16 1 0 0.776458 2.027499 0.883988 17 1 0 0.317946 2.540365 -0.793599 18 1 0 0.773516 -1.661908 -1.531831 19 1 0 0.770449 -2.304355 0.122505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1800477 0.7291153 0.6081137 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 342.8474670069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000300 0.000127 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) = -0.779859605246E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 8 0.000042217 -0.000065800 0.000138384 2 16 0.000004232 0.000260847 -0.000100367 3 8 -0.000028105 -0.000031445 0.000088869 4 6 -0.000123284 0.000001510 -0.000054893 5 6 0.000062738 -0.000114868 0.000096107 6 6 0.000133182 0.000086848 -0.000014693 7 1 -0.000020977 -0.000004469 -0.000016289 8 6 -0.000018354 -0.000135968 0.000017360 9 1 -0.000003080 0.000016263 -0.000011458 10 6 -0.000124415 0.000058723 -0.000017622 11 1 0.000012980 -0.000012604 0.000012664 12 6 0.000135511 0.000082933 0.000032718 13 1 -0.000014163 -0.000011483 0.000014788 14 6 0.000118540 0.000050371 -0.000137506 15 6 -0.000229765 -0.000072705 -0.000048038 16 1 0.000001624 -0.000021398 0.000036425 17 1 -0.000009673 -0.000027739 0.000026656 18 1 -0.000030435 -0.000012537 0.000011455 19 1 0.000091228 -0.000046480 -0.000074559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260847 RMS 0.000080185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172954 RMS 0.000041600 Search for a local minimum. Step number 23 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.84D-06 DEPred=-6.57D-07 R= 2.80D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 2.4000D+00 9.4583D-02 Trust test= 2.80D+00 RLast= 3.15D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00075 0.00403 0.01795 0.01856 0.02008 Eigenvalues --- 0.02030 0.02122 0.02148 0.02164 0.02254 Eigenvalues --- 0.02325 0.05108 0.05954 0.06933 0.07704 Eigenvalues --- 0.08166 0.11786 0.12314 0.12747 0.13397 Eigenvalues --- 0.14555 0.16000 0.16004 0.16079 0.16830 Eigenvalues --- 0.21180 0.21998 0.22631 0.23396 0.24167 Eigenvalues --- 0.24685 0.29146 0.36624 0.37191 0.37230 Eigenvalues --- 0.37234 0.37258 0.37350 0.37442 0.37804 Eigenvalues --- 0.38692 0.40011 0.40550 0.43311 0.44270 Eigenvalues --- 0.48394 0.50130 0.51026 0.60611 0.63673 Eigenvalues --- 0.76334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.94246564D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.71351 -5.79974 1.82362 0.75974 -0.49713 Iteration 1 RMS(Cart)= 0.01269225 RMS(Int)= 0.00009155 Iteration 2 RMS(Cart)= 0.00011383 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18913 -0.00015 -0.00043 0.00015 -0.00027 3.18886 R2 2.69738 -0.00009 0.00004 0.00004 0.00008 2.69746 R3 2.76787 0.00009 -0.00028 -0.00005 -0.00034 2.76754 R4 3.44377 0.00017 -0.00126 -0.00001 -0.00128 3.44249 R5 2.65360 0.00005 -0.00031 0.00010 -0.00022 2.65338 R6 2.65818 -0.00007 0.00016 0.00006 0.00022 2.65840 R7 2.84391 0.00004 0.00024 0.00004 0.00028 2.84419 R8 2.66399 -0.00008 0.00012 -0.00017 -0.00005 2.66394 R9 2.81795 -0.00008 0.00005 -0.00004 0.00001 2.81796 R10 2.05950 0.00001 0.00004 0.00000 0.00004 2.05954 R11 2.63258 0.00008 -0.00021 0.00006 -0.00014 2.63244 R12 2.05649 0.00000 0.00003 0.00001 0.00003 2.05652 R13 2.64625 -0.00006 0.00021 -0.00002 0.00020 2.64644 R14 2.05755 0.00000 0.00002 0.00000 0.00002 2.05757 R15 2.63208 0.00009 -0.00015 0.00004 -0.00011 2.63196 R16 2.05765 0.00000 0.00003 -0.00002 0.00001 2.05765 R17 2.10097 0.00002 -0.00031 0.00006 -0.00024 2.10073 R18 2.09936 -0.00003 0.00004 0.00008 0.00012 2.09948 R19 2.09678 -0.00002 0.00004 0.00006 0.00009 2.09687 R20 2.09623 0.00001 -0.00010 -0.00005 -0.00015 2.09608 A1 2.04646 0.00003 0.00150 0.00038 0.00183 2.04829 A2 1.90895 0.00005 0.00046 0.00019 0.00067 1.90962 A3 1.70851 0.00001 -0.00284 -0.00037 -0.00327 1.70525 A4 1.87267 -0.00009 0.00142 0.00017 0.00159 1.87427 A5 2.08711 0.00001 -0.00008 -0.00006 -0.00014 2.08698 A6 2.15677 -0.00001 0.00080 0.00017 0.00090 2.15768 A7 2.03902 0.00000 -0.00069 -0.00011 -0.00075 2.03827 A8 2.07914 0.00000 0.00024 0.00006 0.00031 2.07945 A9 2.15333 -0.00003 -0.00113 -0.00025 -0.00144 2.15189 A10 2.05058 0.00002 0.00090 0.00020 0.00114 2.05173 A11 2.08787 0.00002 -0.00009 0.00001 -0.00007 2.08779 A12 2.10894 0.00000 -0.00006 -0.00001 -0.00008 2.10886 A13 2.08638 -0.00002 0.00015 -0.00001 0.00015 2.08653 A14 2.09794 -0.00001 0.00013 0.00000 0.00013 2.09807 A15 2.08907 -0.00001 0.00007 0.00000 0.00007 2.08914 A16 2.09617 0.00002 -0.00021 0.00001 -0.00020 2.09597 A17 2.09437 0.00002 -0.00017 0.00000 -0.00017 2.09420 A18 2.09272 0.00000 0.00000 0.00001 0.00001 2.09273 A19 2.09609 -0.00002 0.00017 -0.00001 0.00016 2.09625 A20 2.10936 0.00000 -0.00019 0.00001 -0.00019 2.10917 A21 2.08712 0.00002 0.00003 -0.00007 -0.00003 2.08709 A22 2.08669 -0.00002 0.00015 0.00007 0.00022 2.08692 A23 1.99010 0.00005 0.00143 0.00055 0.00192 1.99202 A24 1.88893 -0.00002 -0.00098 -0.00026 -0.00122 1.88771 A25 1.78350 0.00001 -0.00037 0.00002 -0.00033 1.78317 A26 1.93169 -0.00006 0.00003 -0.00011 -0.00007 1.93162 A27 1.95487 -0.00001 -0.00102 -0.00012 -0.00112 1.95375 A28 1.90802 0.00002 0.00089 -0.00010 0.00079 1.90881 A29 1.99987 -0.00001 -0.00269 -0.00053 -0.00329 1.99658 A30 1.87309 0.00004 0.00140 -0.00013 0.00127 1.87437 A31 1.89021 -0.00003 0.00086 0.00032 0.00121 1.89142 A32 1.91279 -0.00003 0.00008 0.00008 0.00017 1.91297 A33 1.92752 0.00007 0.00084 0.00025 0.00111 1.92863 A34 1.85403 -0.00004 -0.00031 0.00004 -0.00027 1.85376 D1 -0.88601 0.00003 0.00342 -0.00004 0.00338 -0.88264 D2 1.06047 -0.00005 0.00389 0.00005 0.00390 1.06437 D3 -0.91948 0.00005 0.01214 0.00294 0.01510 -0.90438 D4 1.23825 -0.00001 0.01243 0.00298 0.01541 1.25367 D5 -3.03241 0.00002 0.01288 0.00278 0.01567 -3.01674 D6 -0.71397 -0.00002 -0.01600 -0.00320 -0.01920 -0.73317 D7 1.41423 -0.00003 -0.01663 -0.00355 -0.02019 1.39405 D8 -2.87408 -0.00007 -0.01587 -0.00341 -0.01926 -2.89334 D9 1.26174 0.00002 -0.01623 -0.00309 -0.01932 1.24241 D10 -2.89324 0.00001 -0.01686 -0.00344 -0.02031 -2.91356 D11 -0.89837 -0.00004 -0.01610 -0.00329 -0.01939 -0.91776 D12 0.00741 -0.00002 0.00146 -0.00026 0.00120 0.00861 D13 3.13159 -0.00004 0.00203 -0.00024 0.00179 3.13338 D14 3.12264 -0.00003 0.00243 -0.00052 0.00191 3.12455 D15 -0.03636 -0.00005 0.00300 -0.00050 0.00250 -0.03386 D16 3.13433 0.00001 -0.00112 0.00007 -0.00104 3.13329 D17 -0.00558 0.00002 -0.00113 0.00005 -0.00108 -0.00666 D18 0.01735 0.00002 -0.00204 0.00031 -0.00173 0.01562 D19 -3.12257 0.00002 -0.00206 0.00029 -0.00177 -3.12433 D20 0.31164 -0.00002 -0.01743 -0.00302 -0.02046 0.29119 D21 -1.82279 0.00001 -0.01721 -0.00300 -0.02020 -1.84300 D22 2.32631 0.00003 -0.01766 -0.00271 -0.02038 2.30593 D23 -2.85563 -0.00003 -0.01648 -0.00327 -0.01976 -2.87539 D24 1.29311 0.00000 -0.01626 -0.00325 -0.01950 1.27361 D25 -0.84097 0.00002 -0.01671 -0.00296 -0.01968 -0.86065 D26 -0.00502 0.00001 -0.00071 0.00027 -0.00043 -0.00545 D27 3.14014 0.00001 -0.00062 0.00017 -0.00045 3.13969 D28 -3.13022 0.00003 -0.00122 0.00026 -0.00096 -3.13118 D29 0.01493 0.00003 -0.00113 0.00015 -0.00098 0.01395 D30 0.31037 0.00005 0.01462 0.00371 0.01832 0.32869 D31 -1.79605 0.00002 0.01460 0.00419 0.01879 -1.77726 D32 2.45043 0.00005 0.01443 0.00394 0.01836 2.46879 D33 -2.84836 0.00003 0.01517 0.00373 0.01889 -2.82948 D34 1.32840 0.00000 0.01515 0.00421 0.01936 1.34776 D35 -0.70831 0.00003 0.01499 0.00396 0.01894 -0.68937 D36 3.14130 0.00000 -0.00022 0.00015 -0.00007 3.14123 D37 0.00118 0.00000 0.00001 0.00015 0.00016 0.00134 D38 0.00138 0.00000 -0.00024 0.00013 -0.00011 0.00128 D39 -3.13874 0.00000 0.00000 0.00013 0.00013 -3.13861 D40 3.14090 -0.00001 0.00066 -0.00012 0.00055 3.14145 D41 0.00131 -0.00001 0.00076 -0.00014 0.00062 0.00193 D42 0.00078 -0.00001 0.00090 -0.00012 0.00078 0.00155 D43 -3.13882 -0.00001 0.00099 -0.00014 0.00085 -3.13797 D44 0.00064 0.00000 -0.00041 -0.00007 -0.00048 0.00015 D45 3.13867 0.00001 -0.00050 0.00003 -0.00047 3.13820 D46 -3.13895 0.00000 -0.00031 -0.00010 -0.00041 -3.13936 D47 -0.00092 0.00000 -0.00040 0.00001 -0.00040 -0.00131 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.049548 0.001800 NO RMS Displacement 0.012698 0.001200 NO Predicted change in Energy=-2.977705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.424414 2.172508 -0.442313 2 16 0 -1.445847 1.110488 0.430661 3 8 0 -1.665142 1.313479 1.864369 4 6 0 -4.479024 0.863653 -0.088491 5 6 0 -3.776612 -0.351001 -0.036056 6 6 0 -5.885728 0.852509 -0.095286 7 1 0 -6.431749 1.795157 -0.128110 8 6 0 -6.590314 -0.348633 -0.058614 9 1 0 -7.678560 -0.345506 -0.063923 10 6 0 -5.891883 -1.561611 -0.012764 11 1 0 -6.437848 -2.503215 0.016162 12 6 0 -4.499152 -1.560959 -0.001752 13 1 0 -3.961636 -2.507102 0.037165 14 6 0 -3.811357 2.212408 -0.107098 15 6 0 -2.287853 -0.436294 -0.035212 16 1 0 -3.915142 2.715334 0.878841 17 1 0 -4.225433 2.869684 -0.901357 18 1 0 -1.930416 -0.716600 -1.047593 19 1 0 -1.945171 -1.240259 0.647815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687473 0.000000 3 O 2.575890 1.464518 0.000000 4 C 2.461649 3.087169 3.454553 0.000000 5 C 2.891639 2.790384 3.292478 1.404107 0.000000 6 C 3.720688 4.478361 4.676119 1.406765 2.429057 7 H 4.037307 5.063616 5.188692 2.163886 3.415292 8 C 4.884475 5.369727 5.542364 2.434763 2.813793 9 H 5.838631 6.419598 6.529298 3.420482 3.902051 10 C 5.113853 5.206148 5.445650 2.807812 2.437312 11 H 6.179015 6.176628 6.384492 3.896632 3.423000 12 C 4.293880 4.079986 4.447068 2.426246 1.409695 13 H 4.948908 4.423911 4.817613 3.412546 2.165264 14 C 1.427435 2.664404 3.049753 1.505080 2.564628 15 C 2.643904 1.821688 2.656668 2.548320 1.491201 16 H 2.064552 2.978894 2.828243 2.163889 3.202910 17 H 1.985055 3.548963 4.077512 2.179271 3.364966 18 H 2.992882 2.399644 3.559651 3.148409 2.136658 19 H 3.614559 2.412984 2.842533 3.374760 2.147705 6 7 8 9 10 6 C 0.000000 7 H 1.089862 0.000000 8 C 1.393028 2.150769 0.000000 9 H 2.156495 2.478123 1.088263 0.000000 10 C 2.415538 3.401860 1.400437 2.161884 0.000000 11 H 3.402667 4.300797 2.161264 2.490279 1.088821 12 C 2.784991 3.874843 2.417835 3.404383 1.392774 13 H 3.873843 4.963689 3.402662 4.300958 2.149953 14 C 2.480419 2.653487 3.779402 4.636814 4.310534 15 C 3.822215 4.707428 4.303418 5.391548 3.775695 16 H 2.881363 2.862514 4.174118 4.941747 4.795282 17 H 2.734104 2.573004 4.081720 4.791954 4.816952 18 H 4.360446 5.236064 4.777879 5.843499 4.180686 19 H 4.523259 5.472220 4.782405 5.846273 4.014495 11 12 13 14 15 11 H 0.000000 12 C 2.155622 0.000000 13 H 2.476304 1.088864 0.000000 14 C 5.399143 3.836985 4.724105 0.000000 15 C 4.636514 2.481096 2.663650 3.056444 0.000000 16 H 5.860163 4.404906 5.290030 1.111657 3.662829 17 H 5.882573 4.529328 5.464452 1.110999 3.928601 18 H 4.963921 2.899161 2.916925 3.605767 1.109616 19 H 4.709372 2.654733 2.458437 3.996680 1.109197 16 17 18 19 16 H 0.000000 17 H 1.813618 0.000000 18 H 4.407772 4.260272 0.000000 19 H 4.425028 4.948854 1.774499 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 8 0 1.681699 1.090637 -0.720555 2 16 0 2.208143 -0.382951 -0.088924 3 8 0 2.296011 -0.283815 1.369590 4 6 0 -0.668763 0.736848 -0.080340 5 6 0 -0.565891 -0.657003 -0.214916 6 6 0 -1.926219 1.320366 0.159028 7 1 0 -2.005791 2.401499 0.271362 8 6 0 -3.071539 0.533409 0.256334 9 1 0 -4.039214 0.995389 0.442071 10 6 0 -2.972373 -0.856453 0.116070 11 1 0 -3.864519 -1.476076 0.191407 12 6 0 -1.731349 -1.444027 -0.117247 13 1 0 -1.660040 -2.525465 -0.222281 14 6 0 0.510477 1.669790 -0.145760 15 6 0 0.721751 -1.361021 -0.479522 16 1 0 0.771052 2.044640 0.867833 17 1 0 0.320642 2.532194 -0.819956 18 1 0 0.780286 -1.639460 -1.552038 19 1 0 0.769051 -2.311529 0.090229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1729149 0.7310429 0.6100714 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 342.9317025838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000407 0.000837 0.000278 Ang= -0.11 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) = -0.779911090765E-01 A.U. after 14 cycles NFock= 13 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 8 -0.000023556 0.000104383 0.000061483 2 16 0.000096074 0.000370655 -0.000068661 3 8 0.000005823 -0.000046046 0.000162690 4 6 -0.000194761 0.000119255 -0.000082496 5 6 0.000122935 -0.000182732 0.000138841 6 6 0.000173414 0.000112450 -0.000037509 7 1 -0.000020135 -0.000020664 -0.000018413 8 6 -0.000016935 -0.000191905 0.000026172 9 1 0.000005919 0.000027191 -0.000020841 10 6 -0.000175859 0.000083225 -0.000024691 11 1 0.000026464 -0.000009934 0.000022390 12 6 0.000160963 0.000084885 0.000040015 13 1 -0.000024348 -0.000008395 0.000018818 14 6 0.000164571 -0.000076018 -0.000188436 15 6 -0.000339525 -0.000367075 -0.000074581 16 1 -0.000001311 -0.000006177 0.000062161 17 1 -0.000022670 -0.000001672 0.000054065 18 1 -0.000020943 0.000027784 0.000027513 19 1 0.000083881 -0.000019211 -0.000098518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370655 RMS 0.000120823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388317 RMS 0.000062167 Search for a local minimum. Step number 24 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.15D-06 DEPred=-2.98D-07 R= 1.73D+01 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 2.4000D+00 2.6218D-01 Trust test= 1.73D+01 RLast= 8.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00033 0.00382 0.01732 0.01856 0.01980 Eigenvalues --- 0.02030 0.02084 0.02124 0.02160 0.02241 Eigenvalues --- 0.02303 0.05068 0.05818 0.07002 0.07764 Eigenvalues --- 0.08146 0.11932 0.12314 0.12768 0.13327 Eigenvalues --- 0.13471 0.16001 0.16005 0.16079 0.16592 Eigenvalues --- 0.21069 0.22000 0.22532 0.23029 0.24211 Eigenvalues --- 0.24689 0.31215 0.36587 0.37139 0.37230 Eigenvalues --- 0.37235 0.37272 0.37349 0.37451 0.37649 Eigenvalues --- 0.38746 0.40011 0.40576 0.43295 0.44440 Eigenvalues --- 0.48390 0.50068 0.54393 0.60145 0.68075 Eigenvalues --- 0.77570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.93971828D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.14015 0.00000 -8.40636 9.35668 -3.09048 Iteration 1 RMS(Cart)= 0.02662116 RMS(Int)= 0.00041550 Iteration 2 RMS(Cart)= 0.00050891 RMS(Int)= 0.00010257 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18886 -0.00003 -0.00035 0.00029 0.00000 3.18886 R2 2.69746 -0.00012 -0.00039 0.00007 -0.00029 2.69717 R3 2.76754 0.00015 -0.00036 -0.00023 -0.00059 2.76695 R4 3.44249 0.00039 -0.00098 0.00007 -0.00093 3.44156 R5 2.65338 0.00014 -0.00012 0.00025 0.00004 2.65342 R6 2.65840 -0.00010 -0.00012 0.00008 -0.00007 2.65833 R7 2.84419 0.00002 0.00047 0.00002 0.00049 2.84468 R8 2.66394 -0.00008 -0.00019 -0.00035 -0.00057 2.66337 R9 2.81796 -0.00010 -0.00041 -0.00014 -0.00059 2.81737 R10 2.05954 -0.00001 0.00001 0.00001 0.00003 2.05957 R11 2.63244 0.00011 0.00006 0.00013 0.00022 2.63266 R12 2.05652 -0.00001 -0.00002 0.00006 0.00004 2.05656 R13 2.64644 -0.00009 -0.00032 0.00027 0.00000 2.64645 R14 2.05757 0.00000 -0.00002 0.00004 0.00002 2.05759 R15 2.63196 0.00010 0.00015 0.00007 0.00025 2.63222 R16 2.05765 0.00000 0.00001 -0.00002 -0.00002 2.05764 R17 2.10073 0.00005 -0.00008 0.00002 -0.00006 2.10067 R18 2.09948 -0.00003 0.00004 0.00013 0.00016 2.09965 R19 2.09687 -0.00004 -0.00036 0.00023 -0.00013 2.09674 R20 2.09608 -0.00002 -0.00035 -0.00019 -0.00054 2.09553 A1 2.04829 -0.00003 0.00349 0.00062 0.00388 2.05217 A2 1.90962 0.00008 0.00203 0.00034 0.00246 1.91208 A3 1.70525 0.00004 -0.00594 -0.00037 -0.00669 1.69856 A4 1.87427 -0.00010 0.00267 0.00017 0.00283 1.87710 A5 2.08698 -0.00001 -0.00017 -0.00013 -0.00025 2.08673 A6 2.15768 0.00001 0.00144 0.00031 0.00144 2.15912 A7 2.03827 -0.00001 -0.00128 -0.00019 -0.00120 2.03706 A8 2.07945 -0.00001 0.00040 0.00019 0.00066 2.08011 A9 2.15189 -0.00003 -0.00293 -0.00040 -0.00368 2.14821 A10 2.05173 0.00003 0.00251 0.00021 0.00301 2.05473 A11 2.08779 0.00002 0.00031 -0.00007 0.00027 2.08806 A12 2.10886 0.00001 -0.00011 -0.00001 -0.00019 2.10868 A13 2.08653 -0.00003 -0.00019 0.00008 -0.00008 2.08644 A14 2.09807 -0.00003 -0.00016 -0.00001 -0.00017 2.09790 A15 2.08914 0.00000 0.00018 -0.00003 0.00017 2.08931 A16 2.09597 0.00003 -0.00003 0.00004 0.00000 2.09597 A17 2.09420 0.00003 0.00005 0.00003 0.00007 2.09427 A18 2.09273 0.00000 0.00003 -0.00002 0.00002 2.09275 A19 2.09625 -0.00003 -0.00007 -0.00002 -0.00009 2.09616 A20 2.10917 0.00000 -0.00033 -0.00001 -0.00041 2.10877 A21 2.08709 0.00002 0.00042 -0.00019 0.00027 2.08736 A22 2.08692 -0.00003 -0.00009 0.00020 0.00014 2.08705 A23 1.99202 0.00010 0.00425 0.00085 0.00479 1.99681 A24 1.88771 -0.00002 -0.00236 -0.00046 -0.00273 1.88498 A25 1.78317 -0.00001 -0.00030 0.00003 -0.00016 1.78301 A26 1.93162 -0.00008 -0.00115 -0.00005 -0.00115 1.93046 A27 1.95375 0.00001 -0.00185 -0.00008 -0.00185 1.95190 A28 1.90881 0.00001 0.00147 -0.00033 0.00111 1.90992 A29 1.99658 -0.00005 -0.00624 -0.00080 -0.00744 1.98914 A30 1.87437 0.00003 0.00248 -0.00040 0.00216 1.87653 A31 1.89142 -0.00002 0.00142 0.00074 0.00234 1.89376 A32 1.91297 -0.00001 0.00068 -0.00010 0.00068 1.91365 A33 1.92863 0.00009 0.00322 0.00028 0.00362 1.93225 A34 1.85376 -0.00004 -0.00129 0.00035 -0.00098 1.85278 D1 -0.88264 -0.00001 0.00472 -0.00051 0.00418 -0.87846 D2 1.06437 -0.00008 0.00567 -0.00038 0.00509 1.06946 D3 -0.90438 0.00006 0.02819 0.00470 0.03297 -0.87142 D4 1.25367 0.00001 0.02785 0.00488 0.03271 1.28638 D5 -3.01674 0.00001 0.02842 0.00434 0.03281 -2.98393 D6 -0.73317 -0.00002 -0.03642 -0.00444 -0.04080 -0.77396 D7 1.39405 -0.00005 -0.03779 -0.00538 -0.04319 1.35086 D8 -2.89334 -0.00009 -0.03733 -0.00481 -0.04208 -2.93542 D9 1.24241 0.00006 -0.03583 -0.00416 -0.04000 1.20241 D10 -2.91356 0.00003 -0.03721 -0.00511 -0.04240 -2.95596 D11 -0.91776 -0.00001 -0.03674 -0.00453 -0.04129 -0.95905 D12 0.00861 -0.00002 -0.00014 -0.00052 -0.00069 0.00792 D13 3.13338 -0.00005 -0.00090 -0.00054 -0.00145 3.13193 D14 3.12455 -0.00004 -0.00039 -0.00079 -0.00121 3.12334 D15 -0.03386 -0.00007 -0.00114 -0.00080 -0.00197 -0.03584 D16 3.13329 0.00002 -0.00058 0.00024 -0.00034 3.13295 D17 -0.00666 0.00002 -0.00045 0.00023 -0.00021 -0.00687 D18 0.01562 0.00003 -0.00039 0.00048 0.00011 0.01573 D19 -3.12433 0.00003 -0.00026 0.00047 0.00024 -3.12409 D20 0.29119 0.00000 -0.03452 -0.00449 -0.03904 0.25215 D21 -1.84300 0.00002 -0.03363 -0.00447 -0.03805 -1.88104 D22 2.30593 0.00006 -0.03338 -0.00395 -0.03736 2.26857 D23 -2.87539 -0.00001 -0.03475 -0.00475 -0.03954 -2.91492 D24 1.27361 0.00000 -0.03385 -0.00473 -0.03855 1.23507 D25 -0.86065 0.00005 -0.03361 -0.00420 -0.03786 -0.89851 D26 -0.00545 0.00001 0.00055 0.00047 0.00104 -0.00441 D27 3.13969 0.00001 0.00054 0.00034 0.00088 3.14057 D28 -3.13118 0.00004 0.00131 0.00049 0.00182 -3.12936 D29 0.01395 0.00004 0.00130 0.00036 0.00167 0.01562 D30 0.32869 0.00005 0.03813 0.00536 0.04341 0.37210 D31 -1.77726 0.00006 0.03867 0.00649 0.04518 -1.73208 D32 2.46879 0.00006 0.03794 0.00597 0.04384 2.51263 D33 -2.82948 0.00003 0.03737 0.00534 0.04263 -2.78684 D34 1.34776 0.00003 0.03791 0.00648 0.04441 1.39217 D35 -0.68937 0.00003 0.03718 0.00595 0.04306 -0.64631 D36 3.14123 0.00000 0.00007 0.00019 0.00025 3.14148 D37 0.00134 0.00000 0.00065 0.00013 0.00078 0.00212 D38 0.00128 0.00000 0.00020 0.00018 0.00038 0.00166 D39 -3.13861 0.00000 0.00078 0.00012 0.00091 -3.13770 D40 3.14145 -0.00001 -0.00033 -0.00020 -0.00053 3.14091 D41 0.00193 -0.00001 -0.00024 -0.00019 -0.00044 0.00149 D42 0.00155 -0.00001 0.00025 -0.00026 0.00000 0.00155 D43 -3.13797 -0.00001 0.00034 -0.00024 0.00009 -3.13787 D44 0.00015 0.00001 -0.00036 -0.00012 -0.00048 -0.00032 D45 3.13820 0.00001 -0.00035 0.00002 -0.00032 3.13788 D46 -3.13936 0.00001 -0.00027 -0.00010 -0.00038 -3.13974 D47 -0.00131 0.00001 -0.00026 0.00003 -0.00023 -0.00154 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.098376 0.001800 NO RMS Displacement 0.026652 0.001200 NO Predicted change in Energy=-4.150069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.411314 2.174219 -0.415275 2 16 0 -1.456208 1.102075 0.471207 3 8 0 -1.717200 1.280352 1.900892 4 6 0 -4.474891 0.863680 -0.094251 5 6 0 -3.773560 -0.351589 -0.040984 6 6 0 -5.881585 0.853819 -0.092288 7 1 0 -6.427205 1.796703 -0.125417 8 6 0 -6.586854 -0.346740 -0.046378 9 1 0 -7.675131 -0.342645 -0.045194 10 6 0 -5.889233 -1.560127 0.001006 11 1 0 -6.435781 -2.501135 0.037635 12 6 0 -4.496327 -1.560718 0.003801 13 1 0 -3.959319 -2.507074 0.044260 14 6 0 -3.807638 2.212768 -0.122151 15 6 0 -2.284941 -0.433242 -0.051054 16 1 0 -3.940267 2.735036 0.850145 17 1 0 -4.201230 2.851622 -0.941578 18 1 0 -1.931384 -0.671801 -1.075352 19 1 0 -1.933215 -1.261160 0.597422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687474 0.000000 3 O 2.577871 1.464206 0.000000 4 C 2.465546 3.080426 3.429150 0.000000 5 C 2.894048 2.783092 3.265383 1.404130 0.000000 6 C 3.727003 4.468011 4.636464 1.406730 2.428870 7 H 4.043997 5.054630 5.153319 2.164032 3.415278 8 C 4.891467 5.356350 5.491157 2.434707 2.813303 9 H 5.846309 6.405380 6.474435 3.420404 3.901584 10 C 5.120014 5.192314 5.392934 2.807896 2.436883 11 H 6.185499 6.161758 6.327430 3.896725 3.422594 12 C 4.297983 4.068324 4.403882 2.426474 1.409393 13 H 4.951969 4.412914 4.776900 3.412767 2.165153 14 C 1.427280 2.667384 3.054837 1.505338 2.565868 15 C 2.635808 1.821196 2.658726 2.545536 1.490890 16 H 2.062401 2.996782 2.856956 2.163257 3.217011 17 H 1.984860 3.548524 4.088879 2.178249 3.354778 18 H 2.960720 2.400890 3.565782 3.128847 2.136835 19 H 3.613304 2.414197 2.864433 3.384298 2.149825 6 7 8 9 10 6 C 0.000000 7 H 1.089876 0.000000 8 C 1.393145 2.150833 0.000000 9 H 2.156514 2.478016 1.088286 0.000000 10 C 2.415760 3.402015 1.400439 2.161904 0.000000 11 H 3.402900 4.300938 2.161319 2.490366 1.088831 12 C 2.785347 3.875211 2.417966 3.404540 1.392908 13 H 3.874190 4.964046 3.402822 4.301164 2.150151 14 C 2.479695 2.652405 3.779003 4.636115 4.310794 15 C 3.820219 4.704948 4.302785 5.390954 3.776705 16 H 2.862844 2.831440 4.159990 4.921683 4.792487 17 H 2.745197 2.594983 4.089267 4.803628 4.816778 18 H 4.347185 5.216157 4.778896 5.844672 4.196693 19 H 4.531937 5.483518 4.786125 5.850318 4.011878 11 12 13 14 15 11 H 0.000000 12 C 2.155693 0.000000 13 H 2.476479 1.088855 0.000000 14 C 5.399402 3.837884 4.725210 0.000000 15 C 4.638267 2.482829 2.667096 3.053691 0.000000 16 H 5.857068 4.413502 5.303728 1.111626 3.686495 17 H 5.882524 4.522120 5.453992 1.111086 3.905833 18 H 4.987464 2.921246 2.955381 3.570667 1.109550 19 H 4.703616 2.647955 2.442004 4.012408 1.108909 16 17 18 19 16 H 0.000000 17 H 1.814378 0.000000 18 H 4.398828 4.193401 0.000000 19 H 4.479029 4.942408 1.773561 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 8 0 1.697717 1.090890 -0.708331 2 16 0 2.203752 -0.386137 -0.068103 3 8 0 2.247706 -0.297744 1.392772 4 6 0 -0.663749 0.738957 -0.093078 5 6 0 -0.561450 -0.654402 -0.233319 6 6 0 -1.919071 1.320532 0.161532 7 1 0 -1.998622 2.401172 0.278660 8 6 0 -3.062608 0.531974 0.268073 9 1 0 -4.028721 0.992483 0.465361 10 6 0 -2.963606 -0.857390 0.122825 11 1 0 -3.854274 -1.478173 0.205840 12 6 0 -1.724439 -1.443171 -0.125202 13 1 0 -1.653042 -2.524245 -0.233769 14 6 0 0.513120 1.674670 -0.166981 15 6 0 0.725789 -1.351590 -0.515632 16 1 0 0.757472 2.076326 0.840331 17 1 0 0.327291 2.518026 -0.866073 18 1 0 0.794226 -1.584463 -1.598308 19 1 0 0.768348 -2.325576 0.012779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1578746 0.7350902 0.6140614 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 343.0951925925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001788 0.001779 0.000491 Ang= -0.29 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) = -0.780003474289E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 8 0.000015667 0.000273284 -0.000013766 2 16 0.000140374 0.000449177 -0.000029669 3 8 0.000055972 -0.000057622 0.000171383 4 6 -0.000228071 0.000280767 -0.000084911 5 6 0.000129331 -0.000240317 0.000101048 6 6 0.000129438 0.000058618 -0.000050183 7 1 -0.000005037 -0.000032866 -0.000015541 8 6 0.000019372 -0.000189754 0.000026805 9 1 0.000019550 0.000022292 -0.000024714 10 6 -0.000166009 0.000107893 -0.000023464 11 1 0.000028092 0.000005548 0.000025522 12 6 0.000092212 0.000047506 0.000040864 13 1 -0.000024027 0.000001855 0.000018108 14 6 0.000082052 -0.000209037 -0.000171899 15 6 -0.000276127 -0.000712279 0.000022747 16 1 0.000002624 0.000027683 0.000051991 17 1 -0.000034493 0.000037205 0.000074682 18 1 -0.000001131 0.000096696 -0.000016144 19 1 0.000020210 0.000033350 -0.000102859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712279 RMS 0.000155070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562041 RMS 0.000080235 Search for a local minimum. Step number 25 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -9.24D-06 DEPred=-4.15D-06 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.4000D+00 5.5528D-01 Trust test= 2.23D+00 RLast= 1.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00026 0.00386 0.01608 0.01848 0.01946 Eigenvalues --- 0.02029 0.02063 0.02124 0.02159 0.02228 Eigenvalues --- 0.02298 0.05001 0.05713 0.06872 0.07940 Eigenvalues --- 0.08313 0.11817 0.12345 0.12674 0.12862 Eigenvalues --- 0.13494 0.16001 0.16004 0.16072 0.16465 Eigenvalues --- 0.20979 0.22000 0.22327 0.22880 0.24158 Eigenvalues --- 0.24698 0.30431 0.36566 0.37145 0.37230 Eigenvalues --- 0.37232 0.37264 0.37380 0.37456 0.37590 Eigenvalues --- 0.38784 0.40021 0.40599 0.43346 0.44557 Eigenvalues --- 0.48366 0.49052 0.56562 0.58658 0.65672 Eigenvalues --- 0.75915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.97530039D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26705 -3.57803 2.72106 -0.52520 0.11511 Iteration 1 RMS(Cart)= 0.00903944 RMS(Int)= 0.00010311 Iteration 2 RMS(Cart)= 0.00005710 RMS(Int)= 0.00009229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18886 0.00010 0.00055 -0.00101 -0.00049 3.18837 R2 2.69717 -0.00003 -0.00053 0.00025 -0.00029 2.69688 R3 2.76695 0.00015 -0.00002 0.00000 -0.00002 2.76692 R4 3.44156 0.00056 0.00153 0.00041 0.00193 3.44350 R5 2.65342 0.00027 0.00052 0.00017 0.00076 2.65418 R6 2.65833 -0.00009 -0.00054 0.00006 -0.00046 2.65788 R7 2.84468 0.00002 0.00000 -0.00003 -0.00002 2.84466 R8 2.66337 -0.00005 -0.00057 0.00000 -0.00055 2.66282 R9 2.81737 -0.00003 -0.00073 0.00007 -0.00065 2.81673 R10 2.05957 -0.00003 -0.00005 0.00001 -0.00004 2.05953 R11 2.63266 0.00007 0.00056 -0.00010 0.00043 2.63310 R12 2.05656 -0.00002 -0.00002 -0.00001 -0.00003 2.05653 R13 2.64645 -0.00013 -0.00041 -0.00018 -0.00064 2.64581 R14 2.05759 -0.00002 -0.00002 -0.00001 -0.00003 2.05756 R15 2.63222 0.00007 0.00054 -0.00007 0.00044 2.63266 R16 2.05764 -0.00001 -0.00003 0.00001 -0.00002 2.05762 R17 2.10067 0.00006 0.00043 -0.00009 0.00034 2.10101 R18 2.09965 -0.00002 -0.00005 0.00003 -0.00002 2.09963 R19 2.09674 -0.00001 -0.00034 0.00016 -0.00018 2.09657 R20 2.09553 -0.00008 -0.00035 -0.00016 -0.00052 2.09502 A1 2.05217 -0.00008 0.00088 0.00180 0.00291 2.05507 A2 1.91208 0.00009 0.00161 0.00088 0.00241 1.91449 A3 1.69856 0.00009 -0.00132 0.00055 -0.00044 1.69812 A4 1.87710 -0.00009 0.00011 -0.00036 -0.00022 1.87688 A5 2.08673 -0.00005 -0.00002 -0.00016 -0.00023 2.08650 A6 2.15912 0.00005 -0.00014 0.00041 0.00057 2.15969 A7 2.03706 0.00000 0.00011 -0.00025 -0.00038 2.03668 A8 2.08011 -0.00002 0.00016 0.00000 0.00010 2.08021 A9 2.14821 -0.00003 -0.00147 -0.00013 -0.00130 2.14691 A10 2.05473 0.00005 0.00128 0.00014 0.00117 2.05591 A11 2.08806 0.00001 0.00047 -0.00008 0.00037 2.08843 A12 2.10868 0.00003 -0.00006 0.00009 0.00008 2.10876 A13 2.08644 -0.00004 -0.00041 -0.00001 -0.00045 2.08599 A14 2.09790 -0.00004 -0.00048 0.00007 -0.00040 2.09750 A15 2.08931 0.00003 0.00006 0.00003 0.00008 2.08939 A16 2.09597 0.00001 0.00042 -0.00010 0.00032 2.09629 A17 2.09427 0.00002 0.00045 -0.00010 0.00035 2.09463 A18 2.09275 0.00001 -0.00001 0.00001 -0.00001 2.09275 A19 2.09616 -0.00003 -0.00044 0.00009 -0.00035 2.09581 A20 2.10877 0.00001 -0.00010 0.00003 -0.00001 2.10875 A21 2.08736 0.00002 0.00040 -0.00007 0.00030 2.08766 A22 2.08705 -0.00002 -0.00030 0.00004 -0.00028 2.08677 A23 1.99681 0.00012 0.00179 0.00077 0.00289 1.99970 A24 1.88498 -0.00004 -0.00078 -0.00071 -0.00160 1.88338 A25 1.78301 -0.00002 0.00049 0.00001 0.00040 1.78341 A26 1.93046 -0.00006 -0.00124 0.00020 -0.00108 1.92938 A27 1.95190 0.00002 0.00009 -0.00024 -0.00024 1.95166 A28 1.90992 -0.00003 -0.00030 -0.00010 -0.00037 1.90954 A29 1.98914 -0.00010 -0.00221 -0.00042 -0.00230 1.98684 A30 1.87653 -0.00002 -0.00004 -0.00027 -0.00038 1.87615 A31 1.89376 0.00003 0.00034 0.00036 0.00057 1.89432 A32 1.91365 0.00000 0.00046 -0.00017 0.00020 1.91385 A33 1.93225 0.00009 0.00209 0.00023 0.00222 1.93447 A34 1.85278 -0.00001 -0.00061 0.00032 -0.00025 1.85253 D1 -0.87846 -0.00006 -0.00196 -0.00290 -0.00482 -0.88328 D2 1.06946 -0.00010 -0.00196 -0.00281 -0.00459 1.06488 D3 -0.87142 0.00007 0.00862 0.00585 0.01439 -0.85703 D4 1.28638 0.00005 0.00765 0.00610 0.01376 1.30014 D5 -2.98393 -0.00001 0.00724 0.00572 0.01290 -2.97103 D6 -0.77396 0.00000 -0.00956 -0.00103 -0.01065 -0.78461 D7 1.35086 -0.00007 -0.01043 -0.00172 -0.01214 1.33871 D8 -2.93542 -0.00007 -0.01098 -0.00131 -0.01235 -2.94777 D9 1.20241 0.00011 -0.00833 0.00004 -0.00827 1.19414 D10 -2.95596 0.00004 -0.00920 -0.00064 -0.00977 -2.96573 D11 -0.95905 0.00004 -0.00975 -0.00023 -0.00997 -0.96902 D12 0.00792 -0.00003 -0.00333 -0.00037 -0.00369 0.00423 D13 3.13193 -0.00004 -0.00546 0.00014 -0.00533 3.12660 D14 3.12334 -0.00004 -0.00544 0.00001 -0.00541 3.11793 D15 -0.03584 -0.00006 -0.00758 0.00052 -0.00705 -0.04288 D16 3.13295 0.00001 0.00175 0.00020 0.00195 3.13489 D17 -0.00687 0.00002 0.00199 0.00016 0.00215 -0.00472 D18 0.01573 0.00003 0.00372 -0.00017 0.00354 0.01926 D19 -3.12409 0.00003 0.00396 -0.00021 0.00374 -3.12035 D20 0.25215 0.00002 -0.00484 -0.00500 -0.00984 0.24231 D21 -1.88104 0.00003 -0.00416 -0.00478 -0.00900 -1.89005 D22 2.26857 0.00009 -0.00297 -0.00464 -0.00758 2.26098 D23 -2.91492 0.00000 -0.00690 -0.00463 -0.01152 -2.92644 D24 1.23507 0.00001 -0.00622 -0.00441 -0.01068 1.22439 D25 -0.89851 0.00007 -0.00503 -0.00427 -0.00926 -0.90777 D26 -0.00441 0.00001 0.00215 0.00032 0.00246 -0.00195 D27 3.14057 0.00001 0.00201 0.00036 0.00236 -3.14025 D28 -3.12936 0.00003 0.00420 -0.00017 0.00403 -3.12533 D29 0.01562 0.00003 0.00405 -0.00012 0.00394 0.01956 D30 0.37210 0.00001 0.01455 0.00222 0.01683 0.38893 D31 -1.73208 0.00009 0.01575 0.00298 0.01872 -1.71336 D32 2.51263 0.00004 0.01498 0.00256 0.01760 2.53022 D33 -2.78684 -0.00001 0.01243 0.00273 0.01521 -2.77164 D34 1.39217 0.00008 0.01363 0.00349 0.01710 1.40927 D35 -0.64631 0.00003 0.01287 0.00306 0.01597 -0.63034 D36 3.14148 0.00000 0.00044 0.00000 0.00045 -3.14126 D37 0.00212 0.00000 0.00060 0.00011 0.00071 0.00283 D38 0.00166 0.00001 0.00068 -0.00003 0.00065 0.00231 D39 -3.13770 0.00001 0.00084 0.00008 0.00091 -3.13679 D40 3.14091 -0.00002 -0.00178 -0.00016 -0.00193 3.13898 D41 0.00149 -0.00002 -0.00181 -0.00017 -0.00197 -0.00048 D42 0.00155 -0.00002 -0.00162 -0.00005 -0.00167 -0.00012 D43 -3.13787 -0.00002 -0.00165 -0.00006 -0.00171 -3.13958 D44 -0.00032 0.00001 0.00043 -0.00005 0.00039 0.00007 D45 3.13788 0.00001 0.00057 -0.00009 0.00048 3.13837 D46 -3.13974 0.00001 0.00040 -0.00006 0.00035 -3.13940 D47 -0.00154 0.00001 0.00054 -0.00010 0.00044 -0.00110 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.037670 0.001800 NO RMS Displacement 0.009044 0.001200 NO Predicted change in Energy=-7.421649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.407911 2.178061 -0.402578 2 16 0 -1.458318 1.099586 0.481649 3 8 0 -1.725622 1.264852 1.911718 4 6 0 -4.474061 0.863822 -0.097075 5 6 0 -3.772840 -0.351879 -0.041688 6 6 0 -5.880513 0.853986 -0.095493 7 1 0 -6.426448 1.796535 -0.132084 8 6 0 -6.586029 -0.346525 -0.045332 9 1 0 -7.674289 -0.341904 -0.044928 10 6 0 -5.888801 -1.559519 0.007615 11 1 0 -6.435184 -2.500390 0.049404 12 6 0 -4.495659 -1.560393 0.009304 13 1 0 -3.959089 -2.506813 0.053665 14 6 0 -3.807295 2.213144 -0.124762 15 6 0 -2.284551 -0.432298 -0.057939 16 1 0 -3.950411 2.739046 0.844289 17 1 0 -4.194349 2.848236 -0.950196 18 1 0 -1.934111 -0.655721 -1.086611 19 1 0 -1.927803 -1.267783 0.577488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687214 0.000000 3 O 2.579813 1.464193 0.000000 4 C 2.467698 3.079807 3.427826 0.000000 5 C 2.897218 2.781662 3.258943 1.404531 0.000000 6 C 3.729135 4.466456 4.632584 1.406488 2.428846 7 H 4.045661 5.054179 5.153405 2.164023 3.415478 8 C 4.894674 5.353725 5.481801 2.434754 2.813197 9 H 5.849178 6.402615 6.465042 3.420228 3.901464 10 C 5.123902 5.188905 5.379102 2.808030 2.436826 11 H 6.189598 6.157586 6.310724 3.896843 3.422349 12 C 4.301672 4.064977 4.390250 2.426644 1.409104 13 H 4.956043 4.409438 4.760902 3.413077 2.165069 14 C 1.427126 2.669352 3.062658 1.505329 2.566599 15 C 2.635900 1.822219 2.659373 2.544683 1.490548 16 H 2.061235 3.004973 2.874429 2.162600 3.220295 17 H 1.985039 3.548777 4.097837 2.178062 3.353176 18 H 2.953424 2.401441 3.566797 3.120823 2.136611 19 H 3.614537 2.415376 2.869719 3.388540 2.150911 6 7 8 9 10 6 C 0.000000 7 H 1.089854 0.000000 8 C 1.393375 2.150743 0.000000 9 H 2.156465 2.477423 1.088270 0.000000 10 C 2.415721 3.401717 1.400102 2.161785 0.000000 11 H 3.403012 4.300765 2.161218 2.490651 1.088815 12 C 2.785324 3.875165 2.417873 3.404606 1.393143 13 H 3.874156 4.963987 3.402567 4.301077 2.150180 14 C 2.479194 2.652090 3.778833 4.635546 4.310822 15 C 3.819278 4.704094 4.302352 5.390512 3.776976 16 H 2.856910 2.823542 4.154353 4.914288 4.789054 17 H 2.747854 2.599548 4.092115 4.806921 4.818389 18 H 4.340003 5.206321 4.777050 5.842365 4.201638 19 H 4.536378 5.489202 4.789122 5.853781 4.012402 11 12 13 14 15 11 H 0.000000 12 C 2.155681 0.000000 13 H 2.476107 1.088846 0.000000 14 C 5.399402 3.838151 4.725767 0.000000 15 C 4.638565 2.483167 2.668360 3.053126 0.000000 16 H 5.853001 4.413578 5.305110 1.111807 3.694120 17 H 5.884585 4.521884 5.453405 1.111077 3.899403 18 H 4.995297 2.929333 2.971078 3.558702 1.109456 19 H 4.702624 2.646193 2.436330 4.017773 1.108636 16 17 18 19 16 H 0.000000 17 H 1.814278 0.000000 18 H 4.395257 4.171930 0.000000 19 H 4.496310 4.940917 1.773100 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 8 0 1.703073 1.096115 -0.698052 2 16 0 2.202946 -0.385506 -0.064320 3 8 0 2.237023 -0.310567 1.397557 4 6 0 -0.663583 0.740188 -0.096561 5 6 0 -0.560282 -0.653277 -0.239008 6 6 0 -1.918955 1.319950 0.160587 7 1 0 -2.000175 2.400447 0.277677 8 6 0 -3.061355 0.529743 0.270081 9 1 0 -4.027514 0.989441 0.468944 10 6 0 -2.960772 -0.859301 0.126120 11 1 0 -3.849929 -1.481669 0.213171 12 6 0 -1.721439 -1.443541 -0.126003 13 1 0 -1.649146 -2.524606 -0.233979 14 6 0 0.512158 1.677459 -0.168477 15 6 0 0.726624 -1.346521 -0.530592 16 1 0 0.748952 2.084365 0.838732 17 1 0 0.328313 2.517419 -0.872154 18 1 0 0.797396 -1.560610 -1.616893 19 1 0 0.769834 -2.329267 -0.019304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1531018 0.7359338 0.6146990 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 343.0965356419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001709 0.000445 -0.000046 Ang= -0.20 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) = -0.780065577067E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 8 0.000044952 0.000102777 -0.000066497 2 16 -0.000023999 0.000202755 0.000088462 3 8 0.000053160 -0.000027035 -0.000005784 4 6 -0.000036069 0.000119835 -0.000067076 5 6 0.000002996 -0.000063255 0.000057181 6 6 0.000035216 0.000017514 -0.000021944 7 1 0.000005112 -0.000009283 -0.000003510 8 6 -0.000020725 -0.000026710 0.000014472 9 1 0.000003721 0.000007473 -0.000010826 10 6 -0.000038932 -0.000009051 -0.000011849 11 1 0.000008596 0.000000680 0.000009915 12 6 0.000026047 0.000007548 0.000024044 13 1 -0.000004042 0.000004572 0.000004251 14 6 0.000002359 -0.000135118 -0.000016125 15 6 -0.000030993 -0.000364900 0.000065809 16 1 -0.000001992 0.000018163 0.000014420 17 1 -0.000003451 0.000029454 0.000034599 18 1 -0.000002238 0.000078328 -0.000058401 19 1 -0.000019720 0.000046253 -0.000051142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364900 RMS 0.000069937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218923 RMS 0.000032985 Search for a local minimum. Step number 26 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -6.21D-06 DEPred=-7.42D-06 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 2.4000D+00 1.8584D-01 Trust test= 8.37D-01 RLast= 6.19D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00386 0.00834 0.01843 0.01929 Eigenvalues --- 0.02028 0.02060 0.02123 0.02157 0.02191 Eigenvalues --- 0.02296 0.04868 0.05835 0.06391 0.07411 Eigenvalues --- 0.08109 0.11292 0.12280 0.12691 0.13178 Eigenvalues --- 0.14192 0.15997 0.16005 0.16024 0.16300 Eigenvalues --- 0.20234 0.21214 0.22001 0.22653 0.24048 Eigenvalues --- 0.24590 0.25234 0.36613 0.36840 0.37161 Eigenvalues --- 0.37230 0.37234 0.37275 0.37417 0.37579 Eigenvalues --- 0.38596 0.39860 0.40431 0.41378 0.43435 Eigenvalues --- 0.44680 0.48389 0.50259 0.58399 0.61140 Eigenvalues --- 0.76320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.67003786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23922 1.01468 -5.09320 7.31680 -3.47749 Iteration 1 RMS(Cart)= 0.00361566 RMS(Int)= 0.00011284 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00011263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18837 0.00003 0.00049 -0.00052 -0.00009 3.18829 R2 2.69688 0.00000 -0.00022 0.00021 -0.00004 2.69684 R3 2.76692 -0.00002 -0.00007 -0.00012 -0.00018 2.76674 R4 3.44350 0.00022 0.00156 -0.00018 0.00139 3.44488 R5 2.65418 0.00008 0.00039 0.00003 0.00051 2.65469 R6 2.65788 -0.00002 -0.00039 0.00014 -0.00022 2.65765 R7 2.84466 -0.00002 -0.00021 0.00001 -0.00020 2.84446 R8 2.66282 0.00000 -0.00022 -0.00013 -0.00032 2.66251 R9 2.81673 0.00002 -0.00040 0.00011 -0.00026 2.81647 R10 2.05953 -0.00001 -0.00007 0.00003 -0.00004 2.05949 R11 2.63310 0.00003 0.00028 0.00001 0.00026 2.63336 R12 2.05653 0.00000 -0.00003 0.00001 -0.00001 2.05652 R13 2.64581 0.00000 -0.00027 0.00003 -0.00029 2.64552 R14 2.05756 0.00000 -0.00002 0.00000 -0.00002 2.05754 R15 2.63266 0.00003 0.00029 -0.00001 0.00025 2.63291 R16 2.05762 -0.00001 -0.00001 -0.00002 -0.00003 2.05759 R17 2.10101 0.00002 0.00028 -0.00004 0.00024 2.10125 R18 2.09963 -0.00001 0.00004 -0.00008 -0.00004 2.09959 R19 2.09657 0.00004 -0.00014 0.00021 0.00006 2.09663 R20 2.09502 -0.00007 -0.00038 -0.00017 -0.00055 2.09447 A1 2.05507 -0.00006 0.00049 0.00004 0.00077 2.05585 A2 1.91449 0.00005 0.00122 0.00037 0.00148 1.91597 A3 1.69812 0.00004 -0.00020 -0.00013 0.00009 1.69821 A4 1.87688 -0.00001 -0.00022 0.00018 -0.00003 1.87685 A5 2.08650 -0.00002 -0.00008 -0.00003 -0.00017 2.08633 A6 2.15969 0.00003 -0.00009 -0.00008 0.00017 2.15986 A7 2.03668 -0.00001 0.00015 0.00010 -0.00004 2.03664 A8 2.08021 0.00000 0.00009 0.00002 0.00004 2.08025 A9 2.14691 -0.00002 -0.00085 -0.00004 -0.00052 2.14639 A10 2.05591 0.00002 0.00076 0.00002 0.00047 2.05638 A11 2.08843 -0.00001 0.00016 0.00002 0.00014 2.08857 A12 2.10876 0.00002 0.00004 -0.00001 0.00010 2.10886 A13 2.08599 -0.00001 -0.00019 -0.00001 -0.00024 2.08575 A14 2.09750 -0.00001 -0.00027 0.00004 -0.00022 2.09728 A15 2.08939 0.00000 0.00007 -0.00004 0.00001 2.08940 A16 2.09629 0.00001 0.00020 0.00000 0.00021 2.09650 A17 2.09463 0.00001 0.00023 -0.00002 0.00022 2.09484 A18 2.09275 -0.00001 -0.00004 0.00003 -0.00002 2.09272 A19 2.09581 0.00000 -0.00020 0.00000 -0.00019 2.09562 A20 2.10875 0.00000 -0.00006 0.00003 0.00005 2.10880 A21 2.08766 0.00000 0.00018 -0.00006 0.00008 2.08774 A22 2.08677 0.00000 -0.00012 0.00003 -0.00013 2.08664 A23 1.99970 0.00006 0.00106 -0.00023 0.00118 2.00088 A24 1.88338 -0.00001 -0.00049 -0.00005 -0.00065 1.88274 A25 1.78341 -0.00003 0.00030 -0.00004 0.00014 1.78355 A26 1.92938 -0.00002 -0.00046 0.00009 -0.00043 1.92895 A27 1.95166 0.00002 0.00022 0.00019 0.00031 1.95197 A28 1.90954 -0.00002 -0.00066 0.00002 -0.00061 1.90893 A29 1.98684 -0.00005 -0.00124 -0.00004 -0.00084 1.98601 A30 1.87615 -0.00002 -0.00079 -0.00029 -0.00116 1.87499 A31 1.89432 0.00002 0.00036 0.00036 0.00053 1.89486 A32 1.91385 0.00000 0.00031 -0.00034 -0.00014 1.91371 A33 1.93447 0.00003 0.00114 0.00012 0.00113 1.93560 A34 1.85253 0.00002 0.00027 0.00019 0.00051 1.85304 D1 -0.88328 -0.00004 -0.00279 0.00019 -0.00255 -0.88583 D2 1.06488 -0.00002 -0.00279 0.00043 -0.00212 1.06275 D3 -0.85703 0.00001 0.00485 -0.00058 0.00419 -0.85284 D4 1.30014 0.00002 0.00461 -0.00065 0.00396 1.30410 D5 -2.97103 -0.00002 0.00382 -0.00067 0.00309 -2.96794 D6 -0.78461 -0.00002 -0.00301 -0.00029 -0.00336 -0.78797 D7 1.33871 -0.00006 -0.00399 -0.00094 -0.00491 1.33381 D8 -2.94777 -0.00004 -0.00389 -0.00069 -0.00464 -2.95241 D9 1.19414 0.00005 -0.00184 0.00011 -0.00172 1.19241 D10 -2.96573 0.00001 -0.00282 -0.00054 -0.00327 -2.96899 D11 -0.96902 0.00003 -0.00272 -0.00029 -0.00300 -0.97202 D12 0.00423 -0.00001 -0.00210 -0.00022 -0.00231 0.00192 D13 3.12660 -0.00001 -0.00304 -0.00042 -0.00346 3.12314 D14 3.11793 -0.00001 -0.00329 -0.00048 -0.00373 3.11419 D15 -0.04288 -0.00002 -0.00423 -0.00068 -0.00489 -0.04777 D16 3.13489 0.00000 0.00106 0.00015 0.00120 3.13610 D17 -0.00472 0.00000 0.00128 0.00010 0.00137 -0.00335 D18 0.01926 0.00001 0.00216 0.00039 0.00253 0.02179 D19 -3.12035 0.00001 0.00238 0.00035 0.00270 -3.11766 D20 0.24231 0.00002 -0.00165 0.00060 -0.00104 0.24127 D21 -1.89005 0.00001 -0.00142 0.00076 -0.00072 -1.89076 D22 2.26098 0.00004 -0.00041 0.00053 0.00015 2.26113 D23 -2.92644 0.00001 -0.00280 0.00035 -0.00243 -2.92887 D24 1.22439 0.00000 -0.00257 0.00050 -0.00211 1.22228 D25 -0.90777 0.00003 -0.00157 0.00028 -0.00124 -0.90901 D26 -0.00195 0.00000 0.00134 0.00020 0.00153 -0.00043 D27 -3.14025 0.00000 0.00129 0.00007 0.00135 -3.13890 D28 -3.12533 0.00001 0.00225 0.00039 0.00263 -3.12270 D29 0.01956 0.00001 0.00220 0.00026 0.00246 0.02202 D30 0.38893 0.00000 0.00617 0.00046 0.00671 0.39564 D31 -1.71336 0.00006 0.00779 0.00109 0.00887 -1.70449 D32 2.53022 0.00001 0.00659 0.00099 0.00766 2.53789 D33 -2.77164 -0.00001 0.00524 0.00026 0.00557 -2.76607 D34 1.40927 0.00005 0.00686 0.00090 0.00773 1.41700 D35 -0.63034 0.00001 0.00566 0.00080 0.00652 -0.62382 D36 -3.14126 0.00000 0.00028 0.00008 0.00036 -3.14090 D37 0.00283 0.00000 0.00036 0.00004 0.00039 0.00322 D38 0.00231 0.00000 0.00050 0.00003 0.00053 0.00283 D39 -3.13679 0.00000 0.00058 -0.00001 0.00056 -3.13623 D40 3.13898 0.00000 -0.00118 -0.00002 -0.00120 3.13778 D41 -0.00048 0.00000 -0.00115 -0.00005 -0.00120 -0.00168 D42 -0.00012 -0.00001 -0.00109 -0.00006 -0.00116 -0.00128 D43 -3.13958 -0.00001 -0.00106 -0.00010 -0.00116 -3.14074 D44 0.00007 0.00000 0.00030 -0.00007 0.00023 0.00030 D45 3.13837 0.00000 0.00035 0.00007 0.00041 3.13877 D46 -3.13940 0.00000 0.00033 -0.00010 0.00023 -3.13917 D47 -0.00110 0.00000 0.00038 0.00003 0.00041 -0.00069 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015277 0.001800 NO RMS Displacement 0.003616 0.001200 NO Predicted change in Energy=-1.156709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.407029 2.179831 -0.398108 2 16 0 -1.458755 1.098884 0.484425 3 8 0 -1.726126 1.259057 1.914962 4 6 0 -4.473909 0.863834 -0.098438 5 6 0 -3.772720 -0.352126 -0.041469 6 6 0 -5.880243 0.853899 -0.098142 7 1 0 -6.426331 1.796240 -0.137084 8 6 0 -6.585906 -0.346603 -0.046077 9 1 0 -7.674157 -0.341728 -0.047045 10 6 0 -5.888856 -1.559353 0.010577 11 1 0 -6.435106 -2.500166 0.054993 12 6 0 -4.495581 -1.560287 0.012598 13 1 0 -3.959199 -2.506674 0.059471 14 6 0 -3.807313 2.213152 -0.124751 15 6 0 -2.284581 -0.432154 -0.060638 16 1 0 -3.953485 2.739078 0.843974 17 1 0 -4.192562 2.848449 -0.950844 18 1 0 -1.935906 -0.648954 -1.091362 19 1 0 -1.925517 -1.270337 0.569403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687168 0.000000 3 O 2.581036 1.464097 0.000000 4 C 2.468530 3.079957 3.429328 0.000000 5 C 2.898811 2.781443 3.257618 1.404802 0.000000 6 C 3.729784 4.466426 4.633943 1.406369 2.428860 7 H 4.045993 5.054641 5.156684 2.163985 3.415593 8 C 4.895896 5.353368 5.480992 2.434837 2.813195 9 H 5.850139 6.402269 6.464599 3.420176 3.901455 10 C 5.125586 5.188116 5.375726 2.808165 2.436829 11 H 6.191371 6.156431 6.306008 3.896965 3.422234 12 C 4.303395 4.064003 4.386065 2.426759 1.408937 13 H 4.958017 4.408271 4.755017 3.413237 2.164958 14 C 1.427105 2.669910 3.066280 1.505225 2.566863 15 C 2.636540 1.822954 2.659899 2.544439 1.490412 16 H 2.060837 3.007190 2.880730 2.162295 3.220594 17 H 1.985118 3.548898 4.101502 2.178175 3.353641 18 H 2.950353 2.401190 3.566861 3.117031 2.136415 19 H 3.615465 2.416256 2.871953 3.390427 2.151379 6 7 8 9 10 6 C 0.000000 7 H 1.089833 0.000000 8 C 1.393512 2.150703 0.000000 9 H 2.156446 2.477112 1.088262 0.000000 10 C 2.415715 3.401572 1.399947 2.161766 0.000000 11 H 3.403098 4.300707 2.161201 2.490886 1.088803 12 C 2.785291 3.875110 2.417836 3.404671 1.393276 13 H 3.874107 4.963915 3.402446 4.301076 2.150206 14 C 2.478974 2.652022 3.778771 4.635291 4.310792 15 C 3.818917 4.703794 4.302200 5.390351 3.777095 16 H 2.855500 2.822479 4.152500 4.912095 4.787141 17 H 2.748381 2.599822 4.093294 4.807867 4.819799 18 H 4.336225 5.201302 4.775619 5.840592 4.203440 19 H 4.538485 5.491844 4.790754 5.855696 4.012962 11 12 13 14 15 11 H 0.000000 12 C 2.155674 0.000000 13 H 2.475920 1.088830 0.000000 14 C 5.399349 3.838153 4.725861 0.000000 15 C 4.638632 2.483257 2.668783 3.052945 0.000000 16 H 5.850694 4.412436 5.304092 1.111932 3.695981 17 H 5.886289 4.522941 5.454589 1.111057 3.898104 18 H 4.998392 2.932779 2.978129 3.553612 1.109490 19 H 4.702498 2.645625 2.434013 4.019665 1.108345 16 17 18 19 16 H 0.000000 17 H 1.813971 0.000000 18 H 4.392597 4.164621 0.000000 19 H 4.501494 4.941158 1.773236 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 8 0 1.704668 1.098997 -0.693563 2 16 0 2.202823 -0.384844 -0.063807 3 8 0 2.235114 -0.316729 1.398348 4 6 0 -0.663896 0.740730 -0.097584 5 6 0 -0.560020 -0.652903 -0.240641 6 6 0 -1.919530 1.319645 0.159544 7 1 0 -2.001688 2.400118 0.276013 8 6 0 -3.061452 0.528651 0.270079 9 1 0 -4.027801 0.988077 0.468605 10 6 0 -2.959910 -0.860326 0.127656 11 1 0 -3.848288 -1.483517 0.216588 12 6 0 -1.720291 -1.443855 -0.125438 13 1 0 -1.647414 -2.524948 -0.232582 14 6 0 0.511500 1.678451 -0.167052 15 6 0 0.726690 -1.344408 -0.536489 16 1 0 0.745693 2.085255 0.840944 17 1 0 0.328719 2.518928 -0.870357 18 1 0 0.798230 -1.549855 -1.624442 19 1 0 0.770570 -2.330602 -0.032577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1516675 0.7360640 0.6147295 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 343.0835032204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000849 0.000098 -0.000064 Ang= -0.10 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) = -0.780078983130E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 8 0.000025232 -0.000036672 -0.000029743 2 16 -0.000044392 0.000012703 0.000057777 3 8 0.000004333 0.000005844 -0.000036614 4 6 0.000045811 -0.000045905 -0.000027555 5 6 -0.000059080 0.000071162 0.000026923 6 6 0.000001748 -0.000008516 -0.000000390 7 1 0.000005077 0.000006237 0.000001192 8 6 -0.000017762 0.000043111 -0.000001093 9 1 -0.000001417 -0.000002839 0.000001527 10 6 0.000018943 -0.000040849 0.000001014 11 1 -0.000003766 -0.000000569 -0.000001170 12 6 -0.000015009 -0.000014027 0.000002585 13 1 0.000005318 -0.000004712 -0.000000489 14 6 -0.000001026 -0.000006342 0.000037607 15 6 0.000063668 -0.000019103 0.000022098 16 1 -0.000007380 -0.000004497 -0.000002084 17 1 0.000001516 0.000006991 -0.000001674 18 1 -0.000012875 0.000015947 -0.000046205 19 1 -0.000008940 0.000022038 -0.000003705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071162 RMS 0.000025975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062714 RMS 0.000012621 Search for a local minimum. Step number 27 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.34D-06 DEPred=-1.16D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.4000D+00 7.1737D-02 Trust test= 1.16D+00 RLast= 2.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00365 0.00857 0.01841 0.01930 Eigenvalues --- 0.02028 0.02060 0.02123 0.02157 0.02187 Eigenvalues --- 0.02296 0.04582 0.05569 0.06381 0.07324 Eigenvalues --- 0.08054 0.11435 0.12224 0.12715 0.13292 Eigenvalues --- 0.14998 0.15999 0.16010 0.16040 0.16359 Eigenvalues --- 0.20307 0.21306 0.22003 0.22672 0.24229 Eigenvalues --- 0.24601 0.25957 0.36441 0.36673 0.37162 Eigenvalues --- 0.37229 0.37232 0.37270 0.37430 0.37635 Eigenvalues --- 0.38573 0.39925 0.40599 0.41924 0.43423 Eigenvalues --- 0.44802 0.48385 0.50190 0.58657 0.61207 Eigenvalues --- 0.76179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.18685379D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69525 -1.19343 0.97259 -0.71418 0.23977 Iteration 1 RMS(Cart)= 0.00741113 RMS(Int)= 0.00005204 Iteration 2 RMS(Cart)= 0.00003958 RMS(Int)= 0.00004120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18829 -0.00003 0.00025 0.00002 0.00030 3.18859 R2 2.69684 0.00000 -0.00004 0.00007 0.00004 2.69688 R3 2.76674 -0.00004 -0.00031 0.00008 -0.00024 2.76651 R4 3.44488 -0.00001 -0.00013 0.00010 -0.00004 3.44484 R5 2.65469 -0.00006 0.00006 -0.00007 -0.00005 2.65464 R6 2.65765 0.00000 -0.00001 -0.00005 -0.00007 2.65759 R7 2.84446 -0.00001 0.00004 0.00002 0.00006 2.84452 R8 2.66251 0.00003 -0.00021 0.00010 -0.00012 2.66239 R9 2.81647 0.00003 -0.00014 0.00013 -0.00003 2.81644 R10 2.05949 0.00000 0.00000 0.00000 0.00000 2.05948 R11 2.63336 0.00000 0.00010 -0.00006 0.00005 2.63341 R12 2.05652 0.00000 0.00002 -0.00002 0.00000 2.05652 R13 2.64552 0.00004 0.00007 -0.00004 0.00005 2.64557 R14 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R15 2.63291 0.00000 0.00010 -0.00003 0.00008 2.63299 R16 2.05759 0.00001 -0.00002 0.00003 0.00000 2.05760 R17 2.10125 0.00000 0.00002 -0.00001 0.00001 2.10126 R18 2.09959 0.00000 0.00003 0.00003 0.00006 2.09966 R19 2.09663 0.00004 0.00005 0.00008 0.00014 2.09677 R20 2.09447 -0.00002 -0.00035 -0.00004 -0.00039 2.09408 A1 2.05585 -0.00001 0.00049 -0.00005 0.00035 2.05620 A2 1.91597 0.00000 0.00084 -0.00010 0.00078 1.91675 A3 1.69821 -0.00001 -0.00210 -0.00005 -0.00230 1.69591 A4 1.87685 0.00002 0.00105 -0.00002 0.00103 1.87788 A5 2.08633 0.00001 -0.00009 -0.00001 -0.00008 2.08625 A6 2.15986 0.00001 0.00030 0.00005 0.00024 2.16010 A7 2.03664 -0.00002 -0.00023 -0.00004 -0.00017 2.03648 A8 2.08025 0.00001 0.00021 0.00000 0.00024 2.08048 A9 2.14639 -0.00001 -0.00111 -0.00003 -0.00128 2.14510 A10 2.05638 0.00000 0.00089 0.00003 0.00104 2.05742 A11 2.08857 -0.00001 0.00006 -0.00006 0.00001 2.08858 A12 2.10886 0.00001 -0.00004 0.00003 -0.00004 2.10882 A13 2.08575 0.00000 -0.00002 0.00003 0.00003 2.08578 A14 2.09728 0.00001 -0.00007 0.00003 -0.00004 2.09724 A15 2.08940 -0.00001 0.00004 0.00002 0.00006 2.08947 A16 2.09650 0.00000 0.00003 -0.00005 -0.00003 2.09648 A17 2.09484 0.00000 0.00005 -0.00004 0.00001 2.09485 A18 2.09272 -0.00001 -0.00001 -0.00002 -0.00002 2.09270 A19 2.09562 0.00001 -0.00004 0.00006 0.00001 2.09563 A20 2.10880 0.00000 -0.00011 -0.00002 -0.00015 2.10865 A21 2.08774 0.00000 0.00005 0.00001 0.00007 2.08781 A22 2.08664 0.00000 0.00006 0.00001 0.00008 2.08672 A23 2.00088 0.00000 0.00120 -0.00004 0.00104 2.00192 A24 1.88274 0.00001 -0.00066 0.00005 -0.00057 1.88217 A25 1.78355 -0.00001 -0.00010 0.00008 0.00003 1.78358 A26 1.92895 0.00000 -0.00029 -0.00003 -0.00030 1.92865 A27 1.95197 0.00000 -0.00027 -0.00001 -0.00025 1.95172 A28 1.90893 0.00000 0.00010 -0.00004 0.00006 1.90899 A29 1.98601 0.00000 -0.00218 -0.00008 -0.00242 1.98358 A30 1.87499 0.00000 0.00010 0.00005 0.00017 1.87516 A31 1.89486 0.00000 0.00091 -0.00003 0.00095 1.89581 A32 1.91371 -0.00001 0.00008 -0.00014 -0.00002 1.91369 A33 1.93560 0.00000 0.00113 0.00003 0.00121 1.93681 A34 1.85304 0.00002 0.00008 0.00019 0.00025 1.85329 D1 -0.88583 0.00000 0.00180 0.00023 0.00202 -0.88381 D2 1.06275 0.00001 0.00229 0.00016 0.00236 1.06512 D3 -0.85284 -0.00002 0.00777 -0.00008 0.00771 -0.84513 D4 1.30410 -0.00001 0.00772 -0.00012 0.00760 1.31170 D5 -2.96794 -0.00001 0.00753 -0.00010 0.00745 -2.96049 D6 -0.78797 -0.00002 -0.01178 -0.00020 -0.01196 -0.79993 D7 1.33381 -0.00002 -0.01301 -0.00039 -0.01341 1.32040 D8 -2.95241 -0.00001 -0.01242 -0.00016 -0.01256 -2.96497 D9 1.19241 -0.00001 -0.01142 -0.00033 -0.01175 1.18066 D10 -2.96899 -0.00002 -0.01265 -0.00052 -0.01320 -2.98220 D11 -0.97202 0.00000 -0.01205 -0.00029 -0.01235 -0.98437 D12 0.00192 0.00000 -0.00038 0.00001 -0.00038 0.00155 D13 3.12314 0.00000 -0.00087 -0.00007 -0.00094 3.12220 D14 3.11419 0.00000 -0.00093 -0.00006 -0.00101 3.11318 D15 -0.04777 0.00000 -0.00142 -0.00014 -0.00158 -0.04935 D16 3.13610 0.00000 -0.00005 -0.00004 -0.00009 3.13601 D17 -0.00335 0.00000 0.00004 0.00000 0.00005 -0.00330 D18 0.02179 0.00000 0.00046 0.00003 0.00050 0.02229 D19 -3.11766 0.00000 0.00055 0.00007 0.00064 -3.11702 D20 0.24127 0.00001 -0.00943 0.00006 -0.00939 0.23189 D21 -1.89076 0.00000 -0.00922 0.00004 -0.00916 -1.89992 D22 2.26113 0.00000 -0.00895 0.00012 -0.00884 2.25229 D23 -2.92887 0.00000 -0.00997 -0.00002 -0.01001 -2.93888 D24 1.22228 -0.00001 -0.00976 -0.00003 -0.00978 1.21250 D25 -0.90901 0.00000 -0.00949 0.00005 -0.00946 -0.91848 D26 -0.00043 0.00000 0.00043 -0.00005 0.00039 -0.00004 D27 -3.13890 0.00000 0.00029 0.00001 0.00030 -3.13860 D28 -3.12270 0.00000 0.00091 0.00003 0.00095 -3.12174 D29 0.02202 0.00000 0.00077 0.00009 0.00087 0.02288 D30 0.39564 0.00001 0.01248 0.00021 0.01265 0.40829 D31 -1.70449 0.00001 0.01377 0.00029 0.01407 -1.69042 D32 2.53789 0.00000 0.01295 0.00013 0.01305 2.55094 D33 -2.76607 0.00000 0.01199 0.00013 0.01209 -2.75398 D34 1.41700 0.00001 0.01328 0.00021 0.01350 1.43050 D35 -0.62382 -0.00001 0.01247 0.00005 0.01249 -0.61133 D36 -3.14090 0.00000 0.00016 -0.00008 0.00008 -3.14082 D37 0.00322 0.00000 0.00025 0.00002 0.00027 0.00349 D38 0.00283 0.00000 0.00025 -0.00004 0.00022 0.00305 D39 -3.13623 0.00000 0.00034 0.00006 0.00041 -3.13582 D40 3.13778 0.00000 -0.00025 0.00000 -0.00026 3.13753 D41 -0.00168 0.00000 -0.00020 -0.00005 -0.00026 -0.00194 D42 -0.00128 0.00000 -0.00016 0.00010 -0.00006 -0.00134 D43 -3.14074 0.00000 -0.00011 0.00005 -0.00007 -3.14081 D44 0.00030 0.00000 -0.00014 0.00007 -0.00007 0.00023 D45 3.13877 0.00000 0.00000 0.00001 0.00001 3.13879 D46 -3.13917 0.00000 -0.00009 0.00002 -0.00008 -3.13924 D47 -0.00069 0.00000 0.00005 -0.00004 0.00001 -0.00068 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.028757 0.001800 NO RMS Displacement 0.007415 0.001200 NO Predicted change in Energy=-4.626713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.403625 2.179776 -0.391198 2 16 0 -1.462034 1.096316 0.495706 3 8 0 -1.741344 1.250088 1.924536 4 6 0 -4.472731 0.863702 -0.100222 5 6 0 -3.771927 -0.352417 -0.042600 6 6 0 -5.879030 0.854178 -0.097835 7 1 0 -6.424914 1.796618 -0.137193 8 6 0 -6.584928 -0.346095 -0.043004 9 1 0 -7.673177 -0.340912 -0.042445 10 6 0 -5.888158 -1.558988 0.014694 11 1 0 -6.434624 -2.499556 0.061509 12 6 0 -4.494843 -1.560325 0.014673 13 1 0 -3.958588 -2.506748 0.062355 14 6 0 -3.805993 2.212944 -0.128602 15 6 0 -2.283782 -0.431189 -0.065134 16 1 0 -3.959407 2.743564 0.836443 17 1 0 -4.185654 2.843897 -0.960633 18 1 0 -1.936625 -0.635159 -1.099060 19 1 0 -1.921898 -1.275652 0.554457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687329 0.000000 3 O 2.581774 1.463972 0.000000 4 C 2.469395 3.077910 3.421901 0.000000 5 C 2.899270 2.779245 3.249756 1.404775 0.000000 6 C 3.731181 4.463269 4.622465 1.406334 2.428746 7 H 4.047480 5.051847 5.146382 2.163959 3.415500 8 C 4.897402 5.349279 5.466197 2.434802 2.813008 9 H 5.851809 6.397931 6.448793 3.420130 3.901267 10 C 5.126897 5.183877 5.360455 2.808214 2.436705 11 H 6.192740 6.151867 6.289482 3.897010 3.422134 12 C 4.304216 4.060426 4.373529 2.426850 1.408875 13 H 4.958540 4.404843 4.743175 3.413313 2.164948 14 C 1.427127 2.670348 3.066796 1.505257 2.567028 15 C 2.633974 1.822932 2.660774 2.543515 1.490398 16 H 2.060441 3.011046 2.886905 2.162111 3.223812 17 H 1.985180 3.548671 4.103544 2.178048 3.351175 18 H 2.939901 2.401358 3.568533 3.110642 2.136442 19 H 3.614735 2.416849 2.879076 3.392961 2.152079 6 7 8 9 10 6 C 0.000000 7 H 1.089831 0.000000 8 C 1.393539 2.150743 0.000000 9 H 2.156448 2.477129 1.088262 0.000000 10 C 2.415805 3.401657 1.399973 2.161774 0.000000 11 H 3.403175 4.300777 2.161228 2.490896 1.088799 12 C 2.785401 3.875217 2.417879 3.404708 1.393316 13 H 3.874220 4.964024 3.402525 4.301162 2.150293 14 C 2.478846 2.651820 3.778688 4.635161 4.310849 15 C 3.818251 4.702902 4.302044 5.390198 3.777543 16 H 2.850896 2.814854 4.148828 4.906987 4.786158 17 H 2.751531 2.605597 4.095681 4.811329 4.820288 18 H 4.331643 5.194561 4.775513 5.840466 4.208149 19 H 4.540986 5.494941 4.792168 5.857238 4.012834 11 12 13 14 15 11 H 0.000000 12 C 2.155713 0.000000 13 H 2.476046 1.088833 0.000000 14 C 5.399398 3.838307 4.726017 0.000000 15 C 4.639360 2.483970 2.670051 3.051654 0.000000 16 H 5.849575 4.414234 5.307070 1.111937 3.701299 17 H 5.886860 4.521503 5.452289 1.111090 3.891686 18 H 5.005486 2.939525 2.989994 3.542318 1.109561 19 H 4.701662 2.644324 2.430199 4.023268 1.108138 16 17 18 19 16 H 0.000000 17 H 1.814039 0.000000 18 H 4.387892 4.145012 0.000000 19 H 4.514981 4.938701 1.773293 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 8 0 1.708887 1.098820 -0.690396 2 16 0 2.201352 -0.385918 -0.057854 3 8 0 2.221182 -0.320489 1.404521 4 6 0 -0.662378 0.741338 -0.101141 5 6 0 -0.558733 -0.652137 -0.245629 6 6 0 -1.917384 1.319765 0.159927 7 1 0 -1.999441 2.400112 0.277610 8 6 0 -3.058818 0.528376 0.272999 9 1 0 -4.024722 0.987441 0.474501 10 6 0 -2.957351 -0.860524 0.129519 11 1 0 -3.845312 -1.483985 0.220665 12 6 0 -1.718279 -1.443606 -0.127475 13 1 0 -1.645345 -2.524614 -0.235452 14 6 0 0.512624 1.679481 -0.172245 15 6 0 0.727914 -1.341442 -0.546767 16 1 0 0.742652 2.092570 0.834159 17 1 0 0.331394 2.515512 -0.881279 18 1 0 0.802366 -1.532687 -1.637183 19 1 0 0.770658 -2.333806 -0.055485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476395 0.7372707 0.6159404 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 343.1365361572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000528 0.000516 0.000161 Ang= -0.09 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) = -0.780082085160E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 8 0.000009903 0.000009591 0.000023434 2 16 0.000004790 0.000007570 -0.000004642 3 8 0.000001222 0.000006693 -0.000015067 4 6 0.000016819 0.000006719 0.000008147 5 6 -0.000005092 -0.000009110 -0.000017560 6 6 -0.000031439 -0.000015357 0.000001277 7 1 0.000000597 0.000002964 -0.000001720 8 6 -0.000000738 0.000025435 -0.000000338 9 1 -0.000000398 -0.000003446 -0.000000021 10 6 0.000024198 -0.000011324 0.000000187 11 1 -0.000002279 0.000002148 -0.000000409 12 6 -0.000013132 -0.000006042 -0.000000297 13 1 0.000003391 0.000003118 0.000000662 14 6 -0.000015321 0.000008745 -0.000006180 15 6 0.000024152 -0.000043810 0.000023856 16 1 0.000004938 -0.000000012 -0.000005318 17 1 0.000001212 -0.000001565 0.000003183 18 1 -0.000008410 0.000007730 -0.000011254 19 1 -0.000014414 0.000009951 0.000002060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043810 RMS 0.000012449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022948 RMS 0.000006108 Search for a local minimum. Step number 28 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.10D-07 DEPred=-4.63D-07 R= 6.70D-01 Trust test= 6.70D-01 RLast= 5.20D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00368 0.00852 0.01843 0.01930 Eigenvalues --- 0.02028 0.02057 0.02123 0.02158 0.02187 Eigenvalues --- 0.02296 0.04473 0.05676 0.06345 0.07062 Eigenvalues --- 0.08088 0.11288 0.12233 0.12693 0.13089 Eigenvalues --- 0.14016 0.16000 0.16008 0.16045 0.16370 Eigenvalues --- 0.20494 0.21125 0.22002 0.22645 0.24103 Eigenvalues --- 0.24594 0.25432 0.36124 0.36653 0.37122 Eigenvalues --- 0.37227 0.37232 0.37252 0.37443 0.37608 Eigenvalues --- 0.38551 0.39948 0.40474 0.41816 0.43468 Eigenvalues --- 0.44921 0.48404 0.50367 0.57938 0.61054 Eigenvalues --- 0.75697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.83521540D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77258 0.29470 -0.11713 0.02941 0.02045 Iteration 1 RMS(Cart)= 0.00241873 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18859 0.00000 -0.00005 -0.00003 -0.00009 3.18850 R2 2.69688 0.00001 0.00001 0.00001 0.00002 2.69690 R3 2.76651 -0.00001 0.00005 0.00000 0.00005 2.76656 R4 3.44484 0.00002 0.00003 0.00002 0.00005 3.44489 R5 2.65464 0.00001 0.00001 -0.00002 0.00000 2.65464 R6 2.65759 0.00002 0.00002 0.00003 0.00006 2.65765 R7 2.84452 0.00001 -0.00004 0.00001 -0.00002 2.84450 R8 2.66239 0.00000 0.00004 0.00001 0.00005 2.66244 R9 2.81644 0.00001 0.00003 0.00002 0.00005 2.81650 R10 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R11 2.63341 -0.00001 -0.00002 -0.00002 -0.00004 2.63336 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.64557 0.00002 0.00000 0.00004 0.00003 2.64560 R14 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R15 2.63299 -0.00001 -0.00003 -0.00002 -0.00005 2.63294 R16 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R17 2.10126 -0.00001 0.00000 -0.00001 -0.00002 2.10124 R18 2.09966 0.00000 -0.00002 0.00000 -0.00002 2.09963 R19 2.09677 0.00001 -0.00001 0.00002 0.00001 2.09678 R20 2.09408 -0.00001 0.00009 -0.00003 0.00006 2.09414 A1 2.05620 0.00001 -0.00025 0.00005 -0.00019 2.05600 A2 1.91675 -0.00001 -0.00025 -0.00003 -0.00029 1.91647 A3 1.69591 0.00001 0.00069 0.00003 0.00074 1.69665 A4 1.87788 0.00000 -0.00028 -0.00002 -0.00030 1.87758 A5 2.08625 -0.00001 0.00002 -0.00001 0.00001 2.08626 A6 2.16010 0.00000 -0.00010 0.00002 -0.00006 2.16004 A7 2.03648 0.00000 0.00008 -0.00001 0.00005 2.03653 A8 2.08048 0.00000 -0.00007 0.00002 -0.00006 2.08043 A9 2.14510 0.00000 0.00040 0.00000 0.00042 2.14552 A10 2.05742 -0.00001 -0.00033 -0.00002 -0.00036 2.05706 A11 2.08858 0.00000 -0.00002 -0.00001 -0.00003 2.08855 A12 2.10882 0.00000 0.00002 0.00000 0.00002 2.10883 A13 2.08578 0.00000 0.00000 0.00002 0.00002 2.08580 A14 2.09724 0.00000 0.00002 0.00002 0.00004 2.09728 A15 2.08947 0.00000 -0.00002 0.00000 -0.00002 2.08945 A16 2.09648 0.00000 0.00000 -0.00002 -0.00002 2.09646 A17 2.09485 -0.00001 -0.00001 -0.00002 -0.00003 2.09483 A18 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A19 2.09563 0.00000 0.00000 0.00002 0.00002 2.09565 A20 2.10865 0.00000 0.00005 -0.00001 0.00004 2.10869 A21 2.08781 0.00000 -0.00003 -0.00002 -0.00005 2.08777 A22 2.08672 0.00001 -0.00002 0.00002 0.00001 2.08672 A23 2.00192 0.00000 -0.00040 0.00001 -0.00037 2.00155 A24 1.88217 0.00000 0.00022 -0.00002 0.00020 1.88236 A25 1.78358 0.00000 -0.00001 0.00001 -0.00001 1.78357 A26 1.92865 0.00000 0.00012 0.00000 0.00011 1.92876 A27 1.95172 0.00000 0.00013 0.00000 0.00012 1.95184 A28 1.90899 0.00000 -0.00006 0.00001 -0.00005 1.90894 A29 1.98358 0.00000 0.00076 -0.00003 0.00076 1.98434 A30 1.87516 0.00000 -0.00014 0.00003 -0.00012 1.87504 A31 1.89581 0.00001 -0.00026 0.00001 -0.00026 1.89555 A32 1.91369 -0.00001 -0.00003 -0.00008 -0.00012 1.91357 A33 1.93681 0.00000 -0.00038 -0.00001 -0.00040 1.93641 A34 1.85329 0.00001 0.00001 0.00009 0.00011 1.85339 D1 -0.88381 -0.00001 -0.00048 -0.00005 -0.00053 -0.88434 D2 1.06512 -0.00001 -0.00056 -0.00007 -0.00062 1.06450 D3 -0.84513 0.00000 -0.00286 0.00016 -0.00271 -0.84784 D4 1.31170 0.00000 -0.00282 0.00015 -0.00267 1.30903 D5 -2.96049 0.00000 -0.00280 0.00015 -0.00265 -2.96314 D6 -0.79993 0.00001 0.00386 -0.00003 0.00383 -0.79610 D7 1.32040 0.00000 0.00421 -0.00013 0.00408 1.32448 D8 -2.96497 0.00001 0.00402 0.00000 0.00401 -2.96095 D9 1.18066 0.00000 0.00379 -0.00006 0.00373 1.18439 D10 -2.98220 -0.00001 0.00414 -0.00016 0.00398 -2.97821 D11 -0.98437 0.00000 0.00395 -0.00003 0.00392 -0.98045 D12 0.00155 0.00000 0.00013 -0.00001 0.00012 0.00167 D13 3.12220 0.00000 0.00028 -0.00001 0.00027 3.12247 D14 3.11318 0.00000 0.00027 0.00000 0.00028 3.11346 D15 -0.04935 0.00000 0.00042 0.00000 0.00043 -0.04892 D16 3.13601 0.00000 0.00001 0.00003 0.00004 3.13605 D17 -0.00330 0.00000 -0.00002 0.00001 -0.00001 -0.00331 D18 0.02229 0.00000 -0.00012 0.00001 -0.00011 0.02218 D19 -3.11702 0.00000 -0.00015 0.00000 -0.00016 -3.11718 D20 0.23189 0.00000 0.00335 -0.00013 0.00323 0.23511 D21 -1.89992 0.00000 0.00326 -0.00010 0.00315 -1.89677 D22 2.25229 0.00000 0.00316 -0.00011 0.00305 2.25534 D23 -2.93888 0.00000 0.00350 -0.00011 0.00338 -2.93550 D24 1.21250 0.00000 0.00340 -0.00009 0.00331 1.21581 D25 -0.91848 0.00000 0.00330 -0.00010 0.00321 -0.91527 D26 -0.00004 0.00000 -0.00013 0.00001 -0.00012 -0.00016 D27 -3.13860 0.00000 -0.00011 0.00002 -0.00010 -3.13869 D28 -3.12174 0.00000 -0.00028 0.00001 -0.00027 -3.12202 D29 0.02288 0.00000 -0.00026 0.00002 -0.00025 0.02264 D30 0.40829 -0.00001 -0.00415 0.00006 -0.00409 0.40420 D31 -1.69042 0.00000 -0.00446 0.00010 -0.00436 -1.69478 D32 2.55094 0.00000 -0.00423 0.00004 -0.00418 2.54676 D33 -2.75398 -0.00001 -0.00400 0.00006 -0.00394 -2.75792 D34 1.43050 0.00000 -0.00431 0.00010 -0.00421 1.42629 D35 -0.61133 0.00000 -0.00408 0.00004 -0.00403 -0.61536 D36 -3.14082 0.00000 -0.00002 -0.00001 -0.00003 -3.14085 D37 0.00349 0.00000 -0.00009 -0.00001 -0.00009 0.00340 D38 0.00305 0.00000 -0.00005 -0.00002 -0.00007 0.00297 D39 -3.13582 0.00000 -0.00012 -0.00002 -0.00014 -3.13596 D40 3.13753 0.00000 0.00009 0.00001 0.00009 3.13762 D41 -0.00194 0.00000 0.00009 0.00000 0.00009 -0.00185 D42 -0.00134 0.00000 0.00002 0.00001 0.00003 -0.00131 D43 -3.14081 0.00000 0.00002 0.00000 0.00002 -3.14079 D44 0.00023 0.00000 0.00002 0.00000 0.00002 0.00024 D45 3.13879 0.00000 0.00001 -0.00001 -0.00001 3.13878 D46 -3.13924 0.00000 0.00002 -0.00001 0.00001 -3.13923 D47 -0.00068 0.00000 0.00001 -0.00002 -0.00001 -0.00069 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009190 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-5.547089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.404714 2.179742 -0.393553 2 16 0 -1.460968 1.097160 0.492045 3 8 0 -1.736480 1.253138 1.921402 4 6 0 -4.473090 0.863730 -0.099652 5 6 0 -3.772189 -0.352339 -0.042200 6 6 0 -5.879421 0.854075 -0.097977 7 1 0 -6.425341 1.796503 -0.137241 8 6 0 -6.585243 -0.346254 -0.044031 9 1 0 -7.673493 -0.341192 -0.043992 10 6 0 -5.888379 -1.559127 0.013369 11 1 0 -6.434803 -2.499757 0.059405 12 6 0 -4.495090 -1.560338 0.014045 13 1 0 -3.958767 -2.506734 0.061498 14 6 0 -3.806401 2.212998 -0.127316 15 6 0 -2.284025 -0.431549 -0.063652 16 1 0 -3.957362 2.742027 0.838979 17 1 0 -4.187933 2.845465 -0.957325 18 1 0 -1.936495 -0.639528 -1.096659 19 1 0 -1.923085 -1.273978 0.559303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687283 0.000000 3 O 2.581502 1.464001 0.000000 4 C 2.469098 3.078550 3.424227 0.000000 5 C 2.899116 2.779965 3.252292 1.404772 0.000000 6 C 3.730730 4.464296 4.626133 1.406365 2.428780 7 H 4.046975 5.052730 5.149628 2.163970 3.415519 8 C 4.896902 5.350609 5.470968 2.434820 2.813061 9 H 5.851268 6.399349 6.453897 3.420164 3.901321 10 C 5.126465 5.185263 5.365415 2.808211 2.436736 11 H 6.192294 6.153375 6.294878 3.897007 3.422169 12 C 4.303952 4.061610 4.377623 2.426832 1.408904 13 H 4.958347 4.405953 4.747045 3.413286 2.164944 14 C 1.427135 2.670161 3.066456 1.505246 2.566977 15 C 2.634813 1.822957 2.660529 2.543825 1.490425 16 H 2.060586 3.009640 2.884571 2.162176 3.222711 17 H 1.985169 3.548744 4.102706 2.178116 3.352051 18 H 2.943105 2.401290 3.568037 3.112574 2.136383 19 H 3.614981 2.416686 2.876882 3.392129 2.151839 6 7 8 9 10 6 C 0.000000 7 H 1.089835 0.000000 8 C 1.393516 2.150736 0.000000 9 H 2.156450 2.477160 1.088262 0.000000 10 C 2.415786 3.401656 1.399991 2.161779 0.000000 11 H 3.403147 4.300769 2.161228 2.490873 1.088800 12 C 2.785375 3.875195 2.417874 3.404693 1.393290 13 H 3.874194 4.964004 3.402527 4.301150 2.150274 14 C 2.478899 2.651870 3.778713 4.635217 4.310841 15 C 3.818492 4.703204 4.302109 5.390262 3.777397 16 H 2.852465 2.817435 4.150054 4.908718 4.786479 17 H 2.750498 2.603623 4.094908 4.810207 4.820185 18 H 4.332999 5.196582 4.775447 5.840399 4.206567 19 H 4.540179 5.493936 4.791702 5.856727 4.012843 11 12 13 14 15 11 H 0.000000 12 C 2.155703 0.000000 13 H 2.476047 1.088834 0.000000 14 C 5.399391 3.838273 4.725964 0.000000 15 C 4.639137 2.483749 2.669610 3.052100 0.000000 16 H 5.849936 4.413617 5.306032 1.111929 3.699511 17 H 5.886727 4.522057 5.453123 1.111078 3.893884 18 H 5.003170 2.937339 2.986196 3.545854 1.109566 19 H 4.701918 2.644715 2.431357 4.022106 1.108169 16 17 18 19 16 H 0.000000 17 H 1.813993 0.000000 18 H 4.389250 4.151332 0.000000 19 H 4.510521 4.939586 1.773392 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 8 0 1.707514 1.098809 -0.691533 2 16 0 2.201830 -0.385596 -0.059773 3 8 0 2.225686 -0.319139 1.402524 4 6 0 -0.662843 0.741125 -0.099997 5 6 0 -0.559165 -0.652398 -0.243971 6 6 0 -1.918067 1.319748 0.159759 7 1 0 -2.000110 2.400148 0.277000 8 6 0 -3.059664 0.528522 0.272022 9 1 0 -4.025719 0.987704 0.472530 10 6 0 -2.958196 -0.860436 0.128928 11 1 0 -3.846320 -1.483767 0.219362 12 6 0 -1.718964 -1.443688 -0.126761 13 1 0 -1.646030 -2.524727 -0.234435 14 6 0 0.512306 1.679109 -0.170527 15 6 0 0.727498 -1.342475 -0.543402 16 1 0 0.743761 2.090047 0.836421 17 1 0 0.330596 2.516685 -0.877592 18 1 0 0.800948 -1.538129 -1.633110 19 1 0 0.770564 -2.332828 -0.048038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489604 0.7368795 0.6155491 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 343.1196221049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 -0.000168 -0.000047 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) = -0.780082660035E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 8 0.000004860 -0.000005419 0.000008973 2 16 -0.000004627 0.000001140 0.000005374 3 8 -0.000000120 0.000006103 -0.000011086 4 6 0.000013416 -0.000010562 -0.000001054 5 6 -0.000010477 0.000016927 -0.000001036 6 6 -0.000010109 -0.000007529 0.000000141 7 1 0.000001303 0.000001607 -0.000000378 8 6 -0.000000271 0.000015037 -0.000000496 9 1 -0.000000185 -0.000002138 0.000000418 10 6 0.000011474 -0.000007992 -0.000000016 11 1 -0.000001880 0.000000922 -0.000000269 12 6 -0.000010484 -0.000006864 0.000000417 13 1 0.000001601 0.000000094 0.000000220 14 6 -0.000002305 0.000003689 0.000000981 15 6 0.000015671 -0.000010773 0.000003380 16 1 0.000000415 -0.000001563 -0.000000791 17 1 0.000000807 -0.000001584 0.000000731 18 1 -0.000005549 0.000003997 -0.000006744 19 1 -0.000003540 0.000004909 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016927 RMS 0.000006380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011765 RMS 0.000003069 Search for a local minimum. Step number 29 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -5.75D-08 DEPred=-5.55D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00367 0.00860 0.01848 0.01930 Eigenvalues --- 0.02027 0.02059 0.02123 0.02157 0.02188 Eigenvalues --- 0.02296 0.04448 0.05630 0.06315 0.07093 Eigenvalues --- 0.07840 0.10896 0.12262 0.12689 0.13324 Eigenvalues --- 0.14349 0.15966 0.16003 0.16017 0.16198 Eigenvalues --- 0.20252 0.21585 0.22002 0.22632 0.24109 Eigenvalues --- 0.24491 0.25019 0.35469 0.36689 0.37029 Eigenvalues --- 0.37227 0.37232 0.37249 0.37402 0.37599 Eigenvalues --- 0.38589 0.40041 0.40268 0.41513 0.43400 Eigenvalues --- 0.45104 0.48352 0.50216 0.58418 0.61332 Eigenvalues --- 0.74329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.59776504D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.75778 -0.48787 -0.33495 0.10395 -0.03891 Iteration 1 RMS(Cart)= 0.00032539 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18850 -0.00001 0.00000 -0.00001 0.00000 3.18850 R2 2.69690 0.00000 0.00001 -0.00001 0.00001 2.69690 R3 2.76656 -0.00001 -0.00001 -0.00001 -0.00002 2.76654 R4 3.44489 0.00000 0.00001 -0.00001 0.00000 3.44489 R5 2.65464 -0.00001 -0.00002 -0.00002 -0.00004 2.65459 R6 2.65765 0.00001 0.00002 0.00000 0.00003 2.65767 R7 2.84450 0.00000 0.00001 -0.00001 0.00000 2.84451 R8 2.66244 0.00001 0.00001 0.00002 0.00002 2.66247 R9 2.81650 0.00001 0.00002 0.00000 0.00002 2.81652 R10 2.05949 0.00000 0.00001 0.00000 0.00000 2.05949 R11 2.63336 -0.00001 -0.00002 -0.00001 -0.00003 2.63334 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.64560 0.00001 0.00003 0.00000 0.00003 2.64563 R14 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R15 2.63294 -0.00001 -0.00002 -0.00001 -0.00002 2.63291 R16 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R17 2.10124 0.00000 -0.00001 0.00000 -0.00001 2.10123 R18 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 R19 2.09678 0.00000 0.00003 -0.00001 0.00002 2.09680 R20 2.09414 0.00000 -0.00005 0.00000 -0.00004 2.09409 A1 2.05600 0.00000 0.00001 0.00002 0.00002 2.05603 A2 1.91647 -0.00001 -0.00001 0.00000 -0.00001 1.91645 A3 1.69665 0.00000 -0.00009 0.00000 -0.00009 1.69656 A4 1.87758 0.00001 0.00004 0.00002 0.00006 1.87764 A5 2.08626 0.00000 -0.00001 0.00000 -0.00001 2.08625 A6 2.16004 0.00000 0.00003 0.00000 0.00002 2.16006 A7 2.03653 0.00000 -0.00002 0.00000 -0.00002 2.03651 A8 2.08043 0.00000 0.00002 0.00000 0.00002 2.08045 A9 2.14552 0.00000 -0.00005 0.00000 -0.00005 2.14547 A10 2.05706 0.00000 0.00002 0.00000 0.00003 2.05709 A11 2.08855 0.00000 -0.00002 -0.00001 -0.00002 2.08853 A12 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A13 2.08580 0.00000 0.00002 0.00001 0.00003 2.08583 A14 2.09728 0.00000 0.00002 0.00001 0.00003 2.09730 A15 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A16 2.09646 0.00000 -0.00002 -0.00001 -0.00003 2.09643 A17 2.09483 0.00000 -0.00002 -0.00001 -0.00003 2.09480 A18 2.09271 0.00000 0.00000 0.00000 0.00000 2.09270 A19 2.09565 0.00000 0.00002 0.00001 0.00003 2.09568 A20 2.10869 0.00000 -0.00001 0.00000 -0.00001 2.10868 A21 2.08777 0.00000 -0.00001 0.00000 -0.00001 2.08775 A22 2.08672 0.00000 0.00002 0.00000 0.00003 2.08675 A23 2.00155 0.00000 0.00003 0.00001 0.00004 2.00158 A24 1.88236 0.00000 -0.00003 0.00000 -0.00003 1.88234 A25 1.78357 0.00000 0.00000 -0.00001 0.00000 1.78357 A26 1.92876 0.00000 -0.00001 0.00000 -0.00001 1.92875 A27 1.95184 0.00000 -0.00001 -0.00001 -0.00001 1.95183 A28 1.90894 0.00000 0.00000 0.00001 0.00002 1.90896 A29 1.98434 0.00000 -0.00012 0.00000 -0.00012 1.98422 A30 1.87504 0.00000 0.00002 -0.00001 0.00001 1.87505 A31 1.89555 0.00000 0.00005 0.00000 0.00005 1.89560 A32 1.91357 0.00000 -0.00008 0.00000 -0.00008 1.91349 A33 1.93641 0.00000 0.00004 0.00001 0.00004 1.93646 A34 1.85339 0.00000 0.00011 0.00001 0.00011 1.85351 D1 -0.88434 -0.00001 0.00012 -0.00005 0.00007 -0.88427 D2 1.06450 0.00000 0.00013 -0.00004 0.00009 1.06459 D3 -0.84784 0.00000 0.00032 0.00003 0.00035 -0.84749 D4 1.30903 0.00000 0.00031 0.00003 0.00034 1.30937 D5 -2.96314 0.00000 0.00030 0.00004 0.00035 -2.96279 D6 -0.79610 0.00000 -0.00052 0.00001 -0.00051 -0.79661 D7 1.32448 0.00000 -0.00068 0.00000 -0.00068 1.32379 D8 -2.96095 0.00000 -0.00053 0.00000 -0.00052 -2.96147 D9 1.18439 0.00000 -0.00055 0.00001 -0.00054 1.18385 D10 -2.97821 -0.00001 -0.00071 0.00000 -0.00071 -2.97893 D11 -0.98045 0.00000 -0.00056 0.00000 -0.00055 -0.98101 D12 0.00167 0.00000 0.00000 -0.00001 -0.00002 0.00165 D13 3.12247 0.00000 -0.00003 -0.00002 -0.00006 3.12241 D14 3.11346 0.00000 -0.00003 -0.00001 -0.00004 3.11342 D15 -0.04892 0.00000 -0.00006 -0.00002 -0.00008 -0.04900 D16 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D17 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00331 D18 0.02218 0.00000 0.00002 0.00000 0.00003 0.02221 D19 -3.11718 0.00000 0.00002 0.00001 0.00003 -3.11715 D20 0.23511 0.00000 -0.00040 -0.00001 -0.00041 0.23471 D21 -1.89677 0.00000 -0.00039 -0.00001 -0.00039 -1.89716 D22 2.25534 0.00000 -0.00038 -0.00001 -0.00039 2.25495 D23 -2.93550 0.00000 -0.00043 -0.00001 -0.00043 -2.93593 D24 1.21581 0.00000 -0.00041 -0.00001 -0.00041 1.21539 D25 -0.91527 0.00000 -0.00040 -0.00001 -0.00042 -0.91569 D26 -0.00016 0.00000 0.00001 0.00001 0.00002 -0.00014 D27 -3.13869 0.00000 0.00001 0.00000 0.00001 -3.13868 D28 -3.12202 0.00000 0.00004 0.00002 0.00006 -3.12196 D29 0.02264 0.00000 0.00004 0.00001 0.00005 0.02269 D30 0.40420 0.00000 0.00054 0.00002 0.00055 0.40475 D31 -1.69478 0.00000 0.00065 0.00003 0.00068 -1.69410 D32 2.54676 0.00000 0.00054 0.00002 0.00056 2.54732 D33 -2.75792 0.00000 0.00051 0.00001 0.00051 -2.75740 D34 1.42629 0.00000 0.00062 0.00002 0.00064 1.42693 D35 -0.61536 0.00000 0.00052 0.00001 0.00052 -0.61484 D36 -3.14085 0.00000 0.00000 0.00000 -0.00001 -3.14086 D37 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D38 0.00297 0.00000 -0.00001 0.00000 -0.00001 0.00297 D39 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D40 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D41 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D42 -0.00131 0.00000 0.00001 0.00000 0.00001 -0.00130 D43 -3.14079 0.00000 0.00001 0.00000 0.00001 -3.14078 D44 0.00024 0.00000 -0.00001 -0.00001 -0.00001 0.00023 D45 3.13878 0.00000 -0.00001 0.00000 -0.00001 3.13877 D46 -3.13923 0.00000 -0.00001 0.00000 -0.00001 -3.13924 D47 -0.00069 0.00000 -0.00002 0.00001 -0.00001 -0.00070 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.097863D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6873 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4271 -DE/DX = 0.0 ! ! R3 R(2,3) 1.464 -DE/DX = 0.0 ! ! R4 R(2,15) 1.823 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4064 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4089 -DE/DX = 0.0 ! ! R9 R(5,15) 1.4904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3935 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0883 -DE/DX = 0.0 ! ! R13 R(8,10) 1.4 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0888 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3933 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(15,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,14) 117.8003 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.8054 -DE/DX = 0.0 ! ! A3 A(1,2,15) 97.2106 -DE/DX = 0.0 ! ! A4 A(3,2,15) 107.5776 -DE/DX = 0.0 ! ! A5 A(5,4,6) 119.5339 -DE/DX = 0.0 ! ! A6 A(5,4,14) 123.7611 -DE/DX = 0.0 ! ! A7 A(6,4,14) 116.6843 -DE/DX = 0.0 ! ! A8 A(4,5,12) 119.1998 -DE/DX = 0.0 ! ! A9 A(4,5,15) 122.9293 -DE/DX = 0.0 ! ! A10 A(12,5,15) 117.8607 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.6651 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.8273 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.5076 -DE/DX = 0.0 ! ! A14 A(6,8,9) 120.1652 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.7164 -DE/DX = 0.0 ! ! A16 A(9,8,10) 120.1183 -DE/DX = 0.0 ! ! A17 A(8,10,11) 120.0247 -DE/DX = 0.0 ! ! A18 A(8,10,12) 119.9032 -DE/DX = 0.0 ! ! A19 A(11,10,12) 120.072 -DE/DX = 0.0 ! ! A20 A(5,12,10) 120.8191 -DE/DX = 0.0 ! ! A21 A(5,12,13) 119.6201 -DE/DX = 0.0 ! ! A22 A(10,12,13) 119.5605 -DE/DX = 0.0 ! ! A23 A(1,14,4) 114.6802 -DE/DX = 0.0 ! ! A24 A(1,14,16) 107.8515 -DE/DX = 0.0 ! ! A25 A(1,14,17) 102.1909 -DE/DX = 0.0 ! ! A26 A(4,14,16) 110.5101 -DE/DX = 0.0 ! ! A27 A(4,14,17) 111.8322 -DE/DX = 0.0 ! ! A28 A(16,14,17) 109.3744 -DE/DX = 0.0 ! ! A29 A(2,15,5) 113.6943 -DE/DX = 0.0 ! ! A30 A(2,15,18) 107.4319 -DE/DX = 0.0 ! ! A31 A(2,15,19) 108.6071 -DE/DX = 0.0 ! ! A32 A(5,15,18) 109.6393 -DE/DX = 0.0 ! ! A33 A(5,15,19) 110.9482 -DE/DX = 0.0 ! ! A34 A(18,15,19) 106.1917 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -50.669 -DE/DX = 0.0 ! ! D2 D(14,1,2,15) 60.9914 -DE/DX = 0.0 ! ! D3 D(2,1,14,4) -48.5774 -DE/DX = 0.0 ! ! D4 D(2,1,14,16) 75.0021 -DE/DX = 0.0 ! ! D5 D(2,1,14,17) -169.7753 -DE/DX = 0.0 ! ! D6 D(1,2,15,5) -45.6134 -DE/DX = 0.0 ! ! D7 D(1,2,15,18) 75.8868 -DE/DX = 0.0 ! ! D8 D(1,2,15,19) -169.65 -DE/DX = 0.0 ! ! D9 D(3,2,15,5) 67.8607 -DE/DX = 0.0 ! ! D10 D(3,2,15,18) -170.6391 -DE/DX = 0.0 ! ! D11 D(3,2,15,19) -56.1759 -DE/DX = 0.0 ! ! D12 D(6,4,5,12) 0.0954 -DE/DX = 0.0 ! ! D13 D(6,4,5,15) 178.9043 -DE/DX = 0.0 ! ! D14 D(14,4,5,12) 178.3881 -DE/DX = 0.0 ! ! D15 D(14,4,5,15) -2.803 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 179.6822 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) -0.1898 -DE/DX = 0.0 ! ! D18 D(14,4,6,7) 1.2708 -DE/DX = 0.0 ! ! D19 D(14,4,6,8) -178.6012 -DE/DX = 0.0 ! ! D20 D(5,4,14,1) 13.471 -DE/DX = 0.0 ! ! D21 D(5,4,14,16) -108.6767 -DE/DX = 0.0 ! ! D22 D(5,4,14,17) 129.2215 -DE/DX = 0.0 ! ! D23 D(6,4,14,1) -168.1916 -DE/DX = 0.0 ! ! D24 D(6,4,14,16) 69.6607 -DE/DX = 0.0 ! ! D25 D(6,4,14,17) -52.4411 -DE/DX = 0.0 ! ! D26 D(4,5,12,10) -0.0092 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -179.8339 -DE/DX = 0.0 ! ! D28 D(15,5,12,10) -178.8784 -DE/DX = 0.0 ! ! D29 D(15,5,12,13) 1.2969 -DE/DX = 0.0 ! ! D30 D(4,5,15,2) 23.159 -DE/DX = 0.0 ! ! D31 D(4,5,15,18) -97.1036 -DE/DX = 0.0 ! ! D32 D(4,5,15,19) 145.9187 -DE/DX = 0.0 ! ! D33 D(12,5,15,2) -158.017 -DE/DX = 0.0 ! ! D34 D(12,5,15,18) 81.7204 -DE/DX = 0.0 ! ! D35 D(12,5,15,19) -35.2574 -DE/DX = 0.0 ! ! D36 D(4,6,8,9) -179.9574 -DE/DX = 0.0 ! ! D37 D(4,6,8,10) 0.1949 -DE/DX = 0.0 ! ! D38 D(7,6,8,9) 0.1703 -DE/DX = 0.0 ! ! D39 D(7,6,8,10) -179.6773 -DE/DX = 0.0 ! ! D40 D(6,8,10,11) 179.7725 -DE/DX = 0.0 ! ! D41 D(6,8,10,12) -0.106 -DE/DX = 0.0 ! ! D42 D(9,8,10,11) -0.0753 -DE/DX = 0.0 ! ! D43 D(9,8,10,12) -179.9538 -DE/DX = 0.0 ! ! D44 D(8,10,12,5) 0.014 -DE/DX = 0.0 ! ! D45 D(8,10,12,13) 179.8388 -DE/DX = 0.0 ! ! D46 D(11,10,12,5) -179.8644 -DE/DX = 0.0 ! ! D47 D(11,10,12,13) -0.0396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.404714 2.179742 -0.393553 2 16 0 -1.460968 1.097160 0.492045 3 8 0 -1.736480 1.253138 1.921402 4 6 0 -4.473090 0.863730 -0.099652 5 6 0 -3.772189 -0.352339 -0.042200 6 6 0 -5.879421 0.854075 -0.097977 7 1 0 -6.425341 1.796503 -0.137241 8 6 0 -6.585243 -0.346254 -0.044031 9 1 0 -7.673493 -0.341192 -0.043992 10 6 0 -5.888379 -1.559127 0.013369 11 1 0 -6.434803 -2.499757 0.059405 12 6 0 -4.495090 -1.560338 0.014045 13 1 0 -3.958767 -2.506734 0.061498 14 6 0 -3.806401 2.212998 -0.127316 15 6 0 -2.284025 -0.431549 -0.063652 16 1 0 -3.957362 2.742027 0.838979 17 1 0 -4.187933 2.845465 -0.957325 18 1 0 -1.936495 -0.639528 -1.096659 19 1 0 -1.923085 -1.273978 0.559303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687283 0.000000 3 O 2.581502 1.464001 0.000000 4 C 2.469098 3.078550 3.424227 0.000000 5 C 2.899116 2.779965 3.252292 1.404772 0.000000 6 C 3.730730 4.464296 4.626133 1.406365 2.428780 7 H 4.046975 5.052730 5.149628 2.163970 3.415519 8 C 4.896902 5.350609 5.470968 2.434820 2.813061 9 H 5.851268 6.399349 6.453897 3.420164 3.901321 10 C 5.126465 5.185263 5.365415 2.808211 2.436736 11 H 6.192294 6.153375 6.294878 3.897007 3.422169 12 C 4.303952 4.061610 4.377623 2.426832 1.408904 13 H 4.958347 4.405953 4.747045 3.413286 2.164944 14 C 1.427135 2.670161 3.066456 1.505246 2.566977 15 C 2.634813 1.822957 2.660529 2.543825 1.490425 16 H 2.060586 3.009640 2.884571 2.162176 3.222711 17 H 1.985169 3.548744 4.102706 2.178116 3.352051 18 H 2.943105 2.401290 3.568037 3.112574 2.136383 19 H 3.614981 2.416686 2.876882 3.392129 2.151839 6 7 8 9 10 6 C 0.000000 7 H 1.089835 0.000000 8 C 1.393516 2.150736 0.000000 9 H 2.156450 2.477160 1.088262 0.000000 10 C 2.415786 3.401656 1.399991 2.161779 0.000000 11 H 3.403147 4.300769 2.161228 2.490873 1.088800 12 C 2.785375 3.875195 2.417874 3.404693 1.393290 13 H 3.874194 4.964004 3.402527 4.301150 2.150274 14 C 2.478899 2.651870 3.778713 4.635217 4.310841 15 C 3.818492 4.703204 4.302109 5.390262 3.777397 16 H 2.852465 2.817435 4.150054 4.908718 4.786479 17 H 2.750498 2.603623 4.094908 4.810207 4.820185 18 H 4.332999 5.196582 4.775447 5.840399 4.206567 19 H 4.540179 5.493936 4.791702 5.856727 4.012843 11 12 13 14 15 11 H 0.000000 12 C 2.155703 0.000000 13 H 2.476047 1.088834 0.000000 14 C 5.399391 3.838273 4.725964 0.000000 15 C 4.639137 2.483749 2.669610 3.052100 0.000000 16 H 5.849936 4.413617 5.306032 1.111929 3.699511 17 H 5.886727 4.522057 5.453123 1.111078 3.893884 18 H 5.003170 2.937339 2.986196 3.545854 1.109566 19 H 4.701918 2.644715 2.431357 4.022106 1.108169 16 17 18 19 16 H 0.000000 17 H 1.813993 0.000000 18 H 4.389250 4.151332 0.000000 19 H 4.510521 4.939586 1.773392 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 8 0 1.707514 1.098809 -0.691533 2 16 0 2.201830 -0.385596 -0.059773 3 8 0 2.225686 -0.319139 1.402524 4 6 0 -0.662843 0.741125 -0.099997 5 6 0 -0.559165 -0.652398 -0.243971 6 6 0 -1.918067 1.319748 0.159759 7 1 0 -2.000110 2.400148 0.277000 8 6 0 -3.059664 0.528522 0.272022 9 1 0 -4.025719 0.987704 0.472530 10 6 0 -2.958196 -0.860436 0.128928 11 1 0 -3.846320 -1.483767 0.219362 12 6 0 -1.718964 -1.443688 -0.126761 13 1 0 -1.646030 -2.524727 -0.234435 14 6 0 0.512306 1.679109 -0.170527 15 6 0 0.727498 -1.342475 -0.543402 16 1 0 0.743761 2.090047 0.836421 17 1 0 0.330596 2.516685 -0.877592 18 1 0 0.800948 -1.538129 -1.633110 19 1 0 0.770564 -2.332828 -0.048038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489604 0.7368795 0.6155491 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23399 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.572225 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.784079 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.691607 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.896916 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142142 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.158022 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119031 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854402 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201250 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847929 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019443 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.606987 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844774 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805169 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.807103 Mulliken charges: 1 1 O -0.572225 2 S 1.215921 3 O -0.691607 4 C -0.092843 5 C 0.103084 6 C -0.142142 7 H 0.147640 8 C -0.158022 9 H 0.149182 10 C -0.119031 11 H 0.145598 12 C -0.201250 13 H 0.152071 14 C -0.019443 15 C -0.606987 16 H 0.147101 17 H 0.155226 18 H 0.194831 19 H 0.192897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.572225 2 S 1.215921 3 O -0.691607 4 C -0.092843 5 C 0.103084 6 C 0.005498 8 C -0.008840 10 C 0.026568 12 C -0.049179 14 C 0.282884 15 C -0.219259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4442 Y= -0.9233 Z= -2.6664 Tot= 3.1699 N-N= 3.431196221049D+02 E-N=-6.145698590276D+02 KE=-3.440776890941D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|JS6815|16-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,-2.4047141679,2.1797420834,-0.3935531548|S,-1.460 9682773,1.097159938,0.4920450725|O,-1.7364804959,1.2531376217,1.921402 4399|C,-4.4730898242,0.8637298071,-0.0996523426|C,-3.7721892213,-0.352 3389588,-0.0422003219|C,-5.8794210686,0.8540754242,-0.0979773931|H,-6. 4253412135,1.7965029291,-0.1372409006|C,-6.5852434802,-0.3462541211,-0 .0440312548|H,-7.6734933956,-0.3411924069,-0.0439917585|C,-5.888378768 7,-1.5591267745,0.0133693505|H,-6.4348029828,-2.499757264,0.0594048108 |C,-4.4950898891,-1.5603377908,0.0140446568|H,-3.9587670809,-2.5067338 264,0.061497776|C,-3.8064014945,2.2129984405,-0.127316139|C,-2.2840249 023,-0.4315485559,-0.063651707|H,-3.9573620825,2.7420272328,0.83897859 45|H,-4.1879332347,2.8454646042,-0.9573250065|H,-1.9364953693,-0.63952 77738,-1.0966594619|H,-1.9230853405,-1.2739784187,0.5593034596||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=4.770e-009|RMSF=6.380e -006|Dipole=-0.1608279,-0.6348388,-1.0613277|PG=C01 [X(C8H8O2S1)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:07:11 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.4047141679,2.1797420834,-0.3935531548 S,0,-1.4609682773,1.097159938,0.4920450725 O,0,-1.7364804959,1.2531376217,1.9214024399 C,0,-4.4730898242,0.8637298071,-0.0996523426 C,0,-3.7721892213,-0.3523389588,-0.0422003219 C,0,-5.8794210686,0.8540754242,-0.0979773931 H,0,-6.4253412135,1.7965029291,-0.1372409006 C,0,-6.5852434802,-0.3462541211,-0.0440312548 H,0,-7.6734933956,-0.3411924069,-0.0439917585 C,0,-5.8883787687,-1.5591267745,0.0133693505 H,0,-6.4348029828,-2.499757264,0.0594048108 C,0,-4.4950898891,-1.5603377908,0.0140446568 H,0,-3.9587670809,-2.5067338264,0.061497776 C,0,-3.8064014945,2.2129984405,-0.127316139 C,0,-2.2840249023,-0.4315485559,-0.063651707 H,0,-3.9573620825,2.7420272328,0.8389785945 H,0,-4.1879332347,2.8454646042,-0.9573250065 H,0,-1.9364953693,-0.6395277738,-1.0966594619 H,0,-1.9230853405,-1.2739784187,0.5593034596 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6873 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.4271 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.464 calculate D2E/DX2 analytically ! ! R4 R(2,15) 1.823 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4048 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(5,15) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3935 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.4 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 117.8003 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 109.8054 calculate D2E/DX2 analytically ! ! A3 A(1,2,15) 97.2106 calculate D2E/DX2 analytically ! ! A4 A(3,2,15) 107.5776 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 119.5339 calculate D2E/DX2 analytically ! ! A6 A(5,4,14) 123.7611 calculate D2E/DX2 analytically ! ! A7 A(6,4,14) 116.6843 calculate D2E/DX2 analytically ! ! A8 A(4,5,12) 119.1998 calculate D2E/DX2 analytically ! ! A9 A(4,5,15) 122.9293 calculate D2E/DX2 analytically ! ! A10 A(12,5,15) 117.8607 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 119.6651 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.8273 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.5076 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 120.1652 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 119.7164 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 120.1183 calculate D2E/DX2 analytically ! ! A17 A(8,10,11) 120.0247 calculate D2E/DX2 analytically ! ! A18 A(8,10,12) 119.9032 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 120.072 calculate D2E/DX2 analytically ! ! A20 A(5,12,10) 120.8191 calculate D2E/DX2 analytically ! ! A21 A(5,12,13) 119.6201 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 119.5605 calculate D2E/DX2 analytically ! ! A23 A(1,14,4) 114.6802 calculate D2E/DX2 analytically ! ! A24 A(1,14,16) 107.8515 calculate D2E/DX2 analytically ! ! A25 A(1,14,17) 102.1909 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 110.5101 calculate D2E/DX2 analytically ! ! A27 A(4,14,17) 111.8322 calculate D2E/DX2 analytically ! ! A28 A(16,14,17) 109.3744 calculate D2E/DX2 analytically ! ! A29 A(2,15,5) 113.6943 calculate D2E/DX2 analytically ! ! A30 A(2,15,18) 107.4319 calculate D2E/DX2 analytically ! ! A31 A(2,15,19) 108.6071 calculate D2E/DX2 analytically ! ! A32 A(5,15,18) 109.6393 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 110.9482 calculate D2E/DX2 analytically ! ! A34 A(18,15,19) 106.1917 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -50.669 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,15) 60.9914 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,4) -48.5774 calculate D2E/DX2 analytically ! ! D4 D(2,1,14,16) 75.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,17) -169.7753 calculate D2E/DX2 analytically ! ! D6 D(1,2,15,5) -45.6134 calculate D2E/DX2 analytically ! ! D7 D(1,2,15,18) 75.8868 calculate D2E/DX2 analytically ! ! D8 D(1,2,15,19) -169.65 calculate D2E/DX2 analytically ! ! D9 D(3,2,15,5) 67.8607 calculate D2E/DX2 analytically ! ! D10 D(3,2,15,18) -170.6391 calculate D2E/DX2 analytically ! ! D11 D(3,2,15,19) -56.1759 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,12) 0.0954 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,15) 178.9043 calculate D2E/DX2 analytically ! ! D14 D(14,4,5,12) 178.3881 calculate D2E/DX2 analytically ! ! D15 D(14,4,5,15) -2.803 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 179.6822 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) -0.1898 calculate D2E/DX2 analytically ! ! D18 D(14,4,6,7) 1.2708 calculate D2E/DX2 analytically ! ! D19 D(14,4,6,8) -178.6012 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,1) 13.471 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,16) -108.6767 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,17) 129.2215 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,1) -168.1916 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,16) 69.6607 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,17) -52.4411 calculate D2E/DX2 analytically ! ! D26 D(4,5,12,10) -0.0092 calculate D2E/DX2 analytically ! ! D27 D(4,5,12,13) -179.8339 calculate D2E/DX2 analytically ! ! D28 D(15,5,12,10) -178.8784 calculate D2E/DX2 analytically ! ! D29 D(15,5,12,13) 1.2969 calculate D2E/DX2 analytically ! ! D30 D(4,5,15,2) 23.159 calculate D2E/DX2 analytically ! ! D31 D(4,5,15,18) -97.1036 calculate D2E/DX2 analytically ! ! D32 D(4,5,15,19) 145.9187 calculate D2E/DX2 analytically ! ! D33 D(12,5,15,2) -158.017 calculate D2E/DX2 analytically ! ! D34 D(12,5,15,18) 81.7204 calculate D2E/DX2 analytically ! ! D35 D(12,5,15,19) -35.2574 calculate D2E/DX2 analytically ! ! D36 D(4,6,8,9) -179.9574 calculate D2E/DX2 analytically ! ! D37 D(4,6,8,10) 0.1949 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,9) 0.1703 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,10) -179.6773 calculate D2E/DX2 analytically ! ! D40 D(6,8,10,11) 179.7725 calculate D2E/DX2 analytically ! ! D41 D(6,8,10,12) -0.106 calculate D2E/DX2 analytically ! ! D42 D(9,8,10,11) -0.0753 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,12) -179.9538 calculate D2E/DX2 analytically ! ! D44 D(8,10,12,5) 0.014 calculate D2E/DX2 analytically ! ! D45 D(8,10,12,13) 179.8388 calculate D2E/DX2 analytically ! ! D46 D(11,10,12,5) -179.8644 calculate D2E/DX2 analytically ! ! D47 D(11,10,12,13) -0.0396 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 8 0 -2.404714 2.179742 -0.393553 2 16 0 -1.460968 1.097160 0.492045 3 8 0 -1.736480 1.253138 1.921402 4 6 0 -4.473090 0.863730 -0.099652 5 6 0 -3.772189 -0.352339 -0.042200 6 6 0 -5.879421 0.854075 -0.097977 7 1 0 -6.425341 1.796503 -0.137241 8 6 0 -6.585243 -0.346254 -0.044031 9 1 0 -7.673493 -0.341192 -0.043992 10 6 0 -5.888379 -1.559127 0.013369 11 1 0 -6.434803 -2.499757 0.059405 12 6 0 -4.495090 -1.560338 0.014045 13 1 0 -3.958767 -2.506734 0.061498 14 6 0 -3.806401 2.212998 -0.127316 15 6 0 -2.284025 -0.431549 -0.063652 16 1 0 -3.957362 2.742027 0.838979 17 1 0 -4.187933 2.845465 -0.957325 18 1 0 -1.936495 -0.639528 -1.096659 19 1 0 -1.923085 -1.273978 0.559303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.687283 0.000000 3 O 2.581502 1.464001 0.000000 4 C 2.469098 3.078550 3.424227 0.000000 5 C 2.899116 2.779965 3.252292 1.404772 0.000000 6 C 3.730730 4.464296 4.626133 1.406365 2.428780 7 H 4.046975 5.052730 5.149628 2.163970 3.415519 8 C 4.896902 5.350609 5.470968 2.434820 2.813061 9 H 5.851268 6.399349 6.453897 3.420164 3.901321 10 C 5.126465 5.185263 5.365415 2.808211 2.436736 11 H 6.192294 6.153375 6.294878 3.897007 3.422169 12 C 4.303952 4.061610 4.377623 2.426832 1.408904 13 H 4.958347 4.405953 4.747045 3.413286 2.164944 14 C 1.427135 2.670161 3.066456 1.505246 2.566977 15 C 2.634813 1.822957 2.660529 2.543825 1.490425 16 H 2.060586 3.009640 2.884571 2.162176 3.222711 17 H 1.985169 3.548744 4.102706 2.178116 3.352051 18 H 2.943105 2.401290 3.568037 3.112574 2.136383 19 H 3.614981 2.416686 2.876882 3.392129 2.151839 6 7 8 9 10 6 C 0.000000 7 H 1.089835 0.000000 8 C 1.393516 2.150736 0.000000 9 H 2.156450 2.477160 1.088262 0.000000 10 C 2.415786 3.401656 1.399991 2.161779 0.000000 11 H 3.403147 4.300769 2.161228 2.490873 1.088800 12 C 2.785375 3.875195 2.417874 3.404693 1.393290 13 H 3.874194 4.964004 3.402527 4.301150 2.150274 14 C 2.478899 2.651870 3.778713 4.635217 4.310841 15 C 3.818492 4.703204 4.302109 5.390262 3.777397 16 H 2.852465 2.817435 4.150054 4.908718 4.786479 17 H 2.750498 2.603623 4.094908 4.810207 4.820185 18 H 4.332999 5.196582 4.775447 5.840399 4.206567 19 H 4.540179 5.493936 4.791702 5.856727 4.012843 11 12 13 14 15 11 H 0.000000 12 C 2.155703 0.000000 13 H 2.476047 1.088834 0.000000 14 C 5.399391 3.838273 4.725964 0.000000 15 C 4.639137 2.483749 2.669610 3.052100 0.000000 16 H 5.849936 4.413617 5.306032 1.111929 3.699511 17 H 5.886727 4.522057 5.453123 1.111078 3.893884 18 H 5.003170 2.937339 2.986196 3.545854 1.109566 19 H 4.701918 2.644715 2.431357 4.022106 1.108169 16 17 18 19 16 H 0.000000 17 H 1.813993 0.000000 18 H 4.389250 4.151332 0.000000 19 H 4.510521 4.939586 1.773392 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 8 0 1.707514 1.098809 -0.691533 2 16 0 2.201830 -0.385596 -0.059773 3 8 0 2.225686 -0.319139 1.402524 4 6 0 -0.662843 0.741125 -0.099997 5 6 0 -0.559165 -0.652398 -0.243971 6 6 0 -1.918067 1.319748 0.159759 7 1 0 -2.000110 2.400148 0.277000 8 6 0 -3.059664 0.528522 0.272022 9 1 0 -4.025719 0.987704 0.472530 10 6 0 -2.958196 -0.860436 0.128928 11 1 0 -3.846320 -1.483767 0.219362 12 6 0 -1.718964 -1.443688 -0.126761 13 1 0 -1.646030 -2.524727 -0.234435 14 6 0 0.512306 1.679109 -0.170527 15 6 0 0.727498 -1.342475 -0.543402 16 1 0 0.743761 2.090047 0.836421 17 1 0 0.330596 2.516685 -0.877592 18 1 0 0.800948 -1.538129 -1.633110 19 1 0 0.770564 -2.332828 -0.048038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489604 0.7368795 0.6155491 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 343.1196221049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt1.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) = -0.780082660033E-01 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23399 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.572225 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.784079 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.691607 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.896916 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142141 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.158022 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119031 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854402 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201250 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847929 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019443 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.606987 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844774 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805169 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.807103 Mulliken charges: 1 1 O -0.572225 2 S 1.215921 3 O -0.691607 4 C -0.092843 5 C 0.103084 6 C -0.142141 7 H 0.147640 8 C -0.158022 9 H 0.149182 10 C -0.119031 11 H 0.145598 12 C -0.201250 13 H 0.152071 14 C -0.019443 15 C -0.606987 16 H 0.147101 17 H 0.155226 18 H 0.194831 19 H 0.192897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.572225 2 S 1.215921 3 O -0.691607 4 C -0.092843 5 C 0.103084 6 C 0.005498 8 C -0.008840 10 C 0.026568 12 C -0.049179 14 C 0.282884 15 C -0.219259 APT charges: 1 1 O -0.781139 2 S 1.564440 3 O -0.775255 4 C -0.109852 5 C 0.192417 6 C -0.124385 7 H 0.170479 8 C -0.241867 9 H 0.188378 10 C -0.133460 11 H 0.180705 12 C -0.242726 13 H 0.178506 14 C 0.083882 15 C -0.813862 16 H 0.113376 17 H 0.131725 18 H 0.200786 19 H 0.217866 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.781139 2 S 1.564440 3 O -0.775255 4 C -0.109852 5 C 0.192417 6 C 0.046093 8 C -0.053489 10 C 0.047245 12 C -0.064221 14 C 0.328983 15 C -0.395210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4442 Y= -0.9233 Z= -2.6664 Tot= 3.1699 N-N= 3.431196221049D+02 E-N=-6.145698590313D+02 KE=-3.440776890895D+01 Exact polarizability: 119.855 0.595 102.530 -1.165 0.676 50.084 Approx polarizability: 87.931 -0.841 93.853 -2.982 0.606 44.286 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 --- -0.7026 -0.4439 -0.1038 0.3424 1.0261 1.5839 Low frequencies --- 27.8641 97.2455 141.3343 Diagonal vibrational polarizability: 185.1649062 48.9616338 59.0901878 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 -- 27.8639 97.2455 141.3343 Red. masses -- 4.1160 5.3621 2.9712 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7031 9.0732 11.3960 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 -0.01 -0.02 -0.03 -0.10 -0.19 0.02 0.01 0.06 2 16 0.03 0.00 -0.08 -0.01 -0.02 0.03 0.01 0.02 0.03 3 8 0.25 0.06 -0.08 -0.14 0.29 0.03 0.18 -0.11 0.03 4 6 -0.02 -0.01 0.09 0.05 -0.04 0.08 -0.03 0.01 -0.02 5 6 -0.03 -0.01 0.09 0.01 -0.03 -0.05 -0.03 0.01 -0.03 6 6 -0.04 0.01 -0.03 0.09 -0.03 0.24 -0.02 -0.01 0.09 7 1 -0.03 0.01 -0.03 0.14 -0.05 0.42 -0.01 -0.02 0.18 8 6 -0.06 0.03 -0.14 0.06 0.00 0.14 -0.02 -0.01 0.09 9 1 -0.07 0.04 -0.22 0.09 0.00 0.27 0.00 -0.02 0.19 10 6 -0.07 0.03 -0.13 -0.01 0.02 -0.14 -0.04 0.00 -0.07 11 1 -0.09 0.04 -0.22 -0.05 0.05 -0.28 -0.05 0.01 -0.15 12 6 -0.05 0.01 -0.02 -0.04 0.01 -0.22 -0.04 0.02 -0.12 13 1 -0.06 0.01 -0.02 -0.09 0.02 -0.41 -0.05 0.03 -0.21 14 6 0.00 -0.04 0.19 0.06 -0.05 -0.01 -0.08 0.05 -0.22 15 6 -0.02 -0.06 0.21 0.01 -0.07 0.06 -0.01 -0.01 0.11 16 1 0.09 -0.24 0.26 0.20 -0.10 -0.02 -0.17 0.39 -0.34 17 1 -0.01 0.11 0.37 0.00 -0.03 0.04 -0.10 -0.19 -0.50 18 1 -0.07 -0.31 0.25 0.07 -0.17 0.08 0.04 -0.16 0.14 19 1 -0.01 0.05 0.43 -0.02 -0.02 0.16 -0.03 0.06 0.25 4 5 6 A A A Frequencies -- 225.4924 254.8698 294.3939 Red. masses -- 3.1016 3.3822 7.3327 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3586 3.3140 19.6000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 2 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 3 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 4 6 0.04 -0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 -0.08 -0.19 -0.01 6 6 0.03 -0.01 0.16 -0.06 0.01 0.01 0.12 -0.07 0.01 7 1 0.04 -0.03 0.28 -0.07 0.01 0.02 0.24 -0.06 0.05 8 6 -0.02 0.01 -0.16 -0.06 -0.01 -0.01 0.02 0.07 -0.02 9 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 0.07 0.19 -0.06 10 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 11 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 -0.01 12 6 0.04 -0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 0.05 13 1 0.07 -0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 0.12 14 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 15 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 16 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 17 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.08 -0.23 -0.21 18 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 -0.04 0.01 -0.10 19 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9671 393.0165 410.0919 Red. masses -- 5.8862 9.0071 2.4852 Frc consts -- 0.3985 0.8197 0.2462 IR Inten -- 20.3533 26.2946 12.1284 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 2 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 3 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 6 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 7 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 8 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 9 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 10 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 11 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 12 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 13 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 14 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 15 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 16 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 17 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 18 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0470 454.8137 568.7186 Red. masses -- 6.2512 2.7005 6.2545 Frc consts -- 0.7035 0.3291 1.1919 IR Inten -- 21.7292 1.4289 1.5848 Atom AN X Y Z X Y Z X Y Z 1 8 0.22 0.13 -0.17 -0.07 -0.01 0.05 -0.01 -0.06 0.06 2 16 -0.16 0.06 0.04 0.00 -0.02 -0.01 0.01 0.01 -0.03 3 8 0.09 -0.07 0.04 -0.01 0.01 -0.02 -0.03 0.00 -0.03 4 6 0.11 0.05 -0.06 -0.04 0.00 -0.12 -0.14 -0.01 -0.03 5 6 -0.14 0.02 0.12 0.06 -0.02 0.12 -0.18 0.00 0.05 6 6 0.07 -0.07 -0.06 -0.01 0.04 -0.09 0.04 0.29 0.06 7 1 -0.05 -0.07 -0.12 0.00 0.06 -0.23 0.06 0.26 0.17 8 6 0.10 -0.14 0.07 0.05 0.02 0.19 0.25 0.03 -0.08 9 1 0.15 -0.09 0.24 0.10 -0.04 0.56 0.14 -0.14 -0.14 10 6 -0.11 -0.14 -0.08 0.02 0.05 -0.19 0.22 -0.02 0.00 11 1 -0.17 -0.06 -0.25 -0.04 0.08 -0.57 0.09 0.17 0.13 12 6 -0.08 -0.10 0.03 0.06 -0.01 0.08 0.03 -0.31 -0.07 13 1 0.02 -0.09 0.02 0.04 -0.02 0.19 0.05 -0.28 -0.11 14 6 0.21 0.03 -0.02 -0.06 0.01 0.00 -0.08 -0.16 -0.02 15 6 -0.16 0.11 0.05 0.03 -0.03 0.00 -0.10 0.21 0.10 16 1 0.28 -0.24 0.08 -0.14 -0.09 0.07 -0.14 -0.18 0.01 17 1 0.16 0.22 0.25 0.02 0.08 0.07 -0.02 -0.15 -0.03 18 1 -0.19 0.27 0.01 -0.06 0.13 -0.04 -0.16 0.22 0.09 19 1 -0.08 0.04 -0.09 0.07 -0.10 -0.16 -0.06 0.21 0.12 13 14 15 A A A Frequencies -- 613.8801 639.2201 663.1682 Red. masses -- 6.2086 3.4213 5.8242 Frc consts -- 1.3785 0.8236 1.5092 IR Inten -- 36.0330 26.2389 68.2123 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 -0.03 0.32 -0.17 2 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 0.09 -0.18 0.05 3 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 0.05 4 6 0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 -0.04 0.19 5 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 -0.08 0.00 -0.19 6 6 0.18 -0.07 -0.07 -0.05 0.05 -0.07 -0.02 0.07 -0.05 7 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 -0.05 0.09 -0.32 8 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 0.05 0.02 0.05 9 1 0.30 0.09 0.10 -0.02 -0.06 0.20 0.04 -0.04 0.13 10 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 0.02 0.00 -0.06 11 1 -0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 0.09 -0.12 12 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 -0.02 -0.10 0.06 13 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 0.01 -0.12 0.34 14 6 0.03 0.24 0.07 0.06 -0.12 0.04 -0.08 0.08 0.03 15 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 -0.01 0.03 -0.02 16 1 0.03 0.48 -0.05 0.19 0.14 -0.10 -0.03 0.23 -0.06 17 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 0.01 0.02 18 1 -0.05 0.06 0.02 0.11 -0.34 0.00 0.12 -0.21 0.04 19 1 -0.12 0.12 0.07 -0.06 0.15 0.23 -0.17 0.10 0.20 16 17 18 A A A Frequencies -- 746.9434 792.7517 828.0886 Red. masses -- 4.9316 1.2671 4.6027 Frc consts -- 1.6211 0.4692 1.8596 IR Inten -- 22.7704 47.8084 13.0645 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.03 -0.02 0.01 0.00 -0.01 -0.02 0.06 0.00 2 16 0.12 0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 0.01 3 8 0.02 0.01 0.06 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 -0.06 0.08 -0.02 0.00 0.01 0.02 -0.03 -0.02 0.03 5 6 -0.03 0.01 0.08 -0.01 -0.01 0.01 0.10 0.10 0.04 6 6 -0.06 0.16 0.05 -0.03 0.02 -0.04 0.06 0.12 -0.02 7 1 -0.17 0.15 -0.03 0.03 -0.02 0.36 0.01 0.08 0.17 8 6 0.06 -0.03 -0.01 -0.03 0.01 -0.05 0.23 -0.11 -0.08 9 1 -0.03 -0.13 -0.18 0.05 -0.07 0.53 0.31 -0.02 0.25 10 6 0.00 -0.06 0.02 0.01 0.02 -0.06 -0.19 -0.15 -0.01 11 1 -0.07 0.02 -0.15 0.11 -0.04 0.52 -0.11 -0.16 0.28 12 6 -0.03 -0.05 0.01 0.00 -0.02 -0.05 -0.02 0.28 0.01 13 1 -0.03 -0.03 -0.27 0.05 -0.06 0.39 0.22 0.27 0.09 14 6 0.01 0.06 -0.02 0.02 0.02 0.03 -0.12 -0.24 -0.03 15 6 -0.21 -0.38 -0.19 -0.02 -0.06 0.04 0.03 0.00 -0.05 16 1 0.02 -0.06 0.03 0.07 0.13 -0.04 -0.18 -0.24 0.01 17 1 0.11 0.15 0.07 -0.03 -0.06 -0.06 -0.26 -0.22 0.01 18 1 -0.31 -0.39 -0.14 -0.04 0.16 -0.01 -0.03 -0.14 -0.02 19 1 -0.22 -0.32 -0.15 -0.01 -0.15 -0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8502 873.4739 897.5028 Red. masses -- 1.9672 2.7187 1.4065 Frc consts -- 0.8470 1.2221 0.6675 IR Inten -- 41.3322 16.6170 10.1562 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.00 -0.02 0.03 0.00 0.00 0.01 -0.02 2 16 -0.02 0.01 -0.01 0.04 0.03 0.00 0.00 0.01 0.00 3 8 -0.02 -0.01 -0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.02 4 6 -0.04 0.03 0.02 0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.00 -0.02 -0.09 -0.02 0.09 -0.05 -0.01 0.01 -0.05 6 6 -0.02 0.10 0.05 0.06 -0.15 0.02 -0.02 0.01 -0.09 7 1 -0.15 0.12 -0.26 0.11 -0.10 -0.31 0.09 -0.05 0.53 8 6 0.05 -0.04 0.04 -0.01 0.02 0.04 0.00 0.00 -0.03 9 1 -0.03 -0.03 -0.32 -0.03 0.08 -0.26 0.03 -0.02 0.18 10 6 -0.06 -0.04 0.02 0.10 0.03 -0.01 0.02 -0.01 0.06 11 1 -0.10 0.01 -0.11 0.16 -0.07 -0.06 -0.05 0.02 -0.43 12 6 -0.03 0.01 -0.02 0.06 0.09 -0.04 0.02 0.01 0.09 13 1 0.00 -0.02 0.20 0.19 0.07 0.25 -0.06 0.06 -0.51 14 6 0.02 0.02 -0.01 -0.06 -0.11 0.00 0.01 -0.03 0.06 15 6 0.10 -0.10 0.15 -0.22 -0.03 0.11 -0.02 -0.02 0.05 16 1 0.04 0.00 0.00 -0.12 -0.08 0.01 0.04 0.19 -0.05 17 1 0.05 0.04 0.01 -0.16 -0.12 -0.01 -0.11 -0.19 -0.12 18 1 0.38 0.47 0.03 -0.22 0.38 0.02 0.12 0.18 0.02 19 1 0.02 -0.33 -0.40 -0.43 -0.16 -0.22 -0.12 -0.10 -0.11 22 23 24 A A A Frequencies -- 943.8544 971.1657 984.4279 Red. masses -- 1.6089 1.7347 1.7162 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2896 8.7344 0.4713 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.03 0.01 -0.02 0.03 0.00 -0.01 0.01 2 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.02 -0.01 0.08 0.02 -0.01 0.12 0.01 0.00 0.06 5 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 -0.11 7 1 -0.03 0.01 -0.29 0.08 -0.05 0.43 0.08 -0.05 0.43 8 6 -0.02 0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 0.15 9 1 0.09 -0.03 0.50 0.02 0.02 0.01 -0.09 0.06 -0.58 10 6 0.00 0.01 -0.04 0.02 0.00 0.10 -0.02 0.01 -0.13 11 1 0.04 -0.01 0.19 -0.08 0.05 -0.47 0.09 -0.04 0.52 12 6 0.02 -0.01 0.10 -0.01 0.01 -0.09 0.01 -0.01 0.07 13 1 -0.08 0.04 -0.47 0.06 -0.04 0.41 -0.04 0.02 -0.25 14 6 -0.04 0.03 -0.11 -0.05 0.04 -0.13 -0.02 0.01 -0.05 15 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.35 0.08 -0.01 -0.38 0.08 0.01 -0.14 0.03 17 1 0.12 0.29 0.22 0.10 0.33 0.25 0.03 0.12 0.09 18 1 0.17 0.10 0.02 -0.04 -0.01 0.00 0.06 0.02 0.01 19 1 -0.15 -0.04 -0.05 0.01 0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0058 1070.2238 1092.8699 Red. masses -- 2.3452 5.3076 1.7045 Frc consts -- 1.5467 3.5818 1.1995 IR Inten -- 95.1978 124.5491 39.9944 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 2 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 3 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 0.04 -0.05 0.00 5 6 0.06 0.07 0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 6 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 7 1 0.15 0.01 0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 8 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 9 1 -0.07 -0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 10 6 0.02 -0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 11 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 12 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 13 1 0.13 -0.04 0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 14 6 0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 15 6 0.00 0.01 -0.06 -0.06 0.00 -0.04 0.01 -0.01 0.03 16 1 -0.03 0.01 0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 17 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 18 1 0.66 -0.12 0.05 0.14 -0.10 0.02 -0.71 0.06 -0.04 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.5558 1151.5067 1155.3961 Red. masses -- 5.7713 1.2209 1.3540 Frc consts -- 4.2240 0.9539 1.0649 IR Inten -- 37.1277 4.8662 4.0778 Atom AN X Y Z X Y Z X Y Z 1 8 0.28 -0.18 -0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 2 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.10 -0.10 -0.04 0.01 0.06 -0.03 -0.03 0.01 -0.01 5 6 0.05 -0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 6 6 0.01 0.00 0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 7 1 -0.07 -0.01 -0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 8 6 0.09 -0.05 -0.02 0.01 0.00 0.00 -0.08 0.05 0.02 9 1 0.07 -0.07 -0.02 0.08 0.15 0.00 0.16 0.52 0.02 10 6 0.02 0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 11 1 0.08 -0.05 -0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 12 6 0.02 0.11 0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 13 1 -0.24 0.07 0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 14 6 -0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 15 6 -0.09 0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 16 1 0.26 0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 17 1 -0.61 0.10 0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 18 1 0.05 0.05 0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 19 1 -0.03 0.10 0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5005 1204.4285 1234.9876 Red. masses -- 1.3675 1.1579 1.1517 Frc consts -- 1.0889 0.9896 1.0350 IR Inten -- 22.2045 39.4337 44.0727 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 3 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.02 0.06 0.03 -0.02 -0.01 0.00 0.01 -0.03 0.00 5 6 0.00 0.06 0.00 0.03 0.00 -0.02 0.06 0.01 -0.01 6 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 7 1 -0.26 -0.09 0.05 0.05 0.01 -0.01 -0.28 -0.01 0.04 8 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 9 1 0.24 0.48 0.01 0.07 0.15 0.00 0.19 0.39 0.00 10 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 11 1 -0.26 0.38 0.08 0.06 -0.12 -0.02 0.14 -0.21 -0.04 12 6 0.02 -0.06 -0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 13 1 0.27 -0.03 -0.05 -0.27 -0.04 0.02 -0.35 -0.05 0.05 14 6 -0.07 -0.01 0.04 0.01 0.01 0.00 0.02 -0.01 -0.01 15 6 0.03 -0.02 0.00 0.07 0.07 0.04 0.04 -0.04 -0.02 16 1 -0.42 0.00 0.11 -0.02 -0.01 0.01 -0.04 0.08 -0.03 17 1 0.29 -0.07 -0.13 0.03 -0.01 -0.02 0.01 0.05 0.07 18 1 -0.02 -0.05 0.00 -0.40 -0.48 0.09 -0.24 0.42 -0.12 19 1 0.10 -0.04 -0.06 -0.45 -0.22 -0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.7016 1245.3268 1275.8166 Red. masses -- 1.1661 1.2195 1.4354 Frc consts -- 1.0610 1.1143 1.3766 IR Inten -- 19.1438 4.0797 45.5863 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 5 6 -0.03 0.04 0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 6 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 7 1 -0.27 -0.02 0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 8 6 0.01 0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 9 1 0.04 0.08 0.00 0.03 0.06 0.00 -0.22 -0.35 0.00 10 6 0.03 0.00 -0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 11 1 0.24 -0.32 -0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 12 6 -0.05 -0.01 0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 13 1 -0.14 -0.01 0.02 -0.02 0.00 0.00 0.32 0.00 -0.05 14 6 0.01 0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 15 6 -0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 16 1 -0.14 -0.48 0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 17 1 -0.27 -0.31 -0.33 0.00 0.30 0.42 -0.41 0.01 0.14 18 1 0.17 -0.11 0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 19 1 0.25 -0.04 -0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1383 1304.3006 1347.7892 Red. masses -- 2.0783 1.3127 4.2154 Frc consts -- 2.0129 1.3157 4.5116 IR Inten -- 33.0096 16.5117 1.8440 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 2 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 6 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 7 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 8 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 9 1 0.08 0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 11 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 12 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 13 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 14 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 15 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 16 1 -0.05 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 17 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 18 1 0.01 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8599 1535.3625 1645.0765 Red. masses -- 4.6883 4.9088 10.4011 Frc consts -- 6.0330 6.8178 16.5845 IR Inten -- 18.4952 35.5396 0.9383 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 6 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 7 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 8 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 9 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 10 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 11 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 12 6 0.01 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 13 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 14 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 16 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 17 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 18 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 43 44 45 A A A Frequencies -- 1647.6428 2647.9641 2663.5051 Red. masses -- 10.6729 1.0840 1.0861 Frc consts -- 17.0710 4.4783 4.5396 IR Inten -- 16.7440 51.2266 102.2659 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 -0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 15 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 16 1 -0.10 -0.01 0.02 -0.17 -0.34 -0.73 0.00 0.00 0.01 17 1 -0.14 -0.02 0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 18 1 -0.06 0.02 -0.03 0.00 0.00 0.01 -0.06 0.16 0.71 19 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.6195 2732.1172 2747.7612 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.5988 102.8260 26.0944 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 7 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 -0.05 0.61 0.07 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 9 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 11 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 13 1 0.00 0.00 0.00 -0.01 0.11 0.01 -0.02 0.35 0.04 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 16 1 0.12 0.20 0.52 0.01 0.01 0.02 0.00 0.01 0.02 17 1 -0.15 0.62 -0.51 -0.01 0.03 -0.02 0.00 0.02 -0.02 18 1 0.00 0.00 0.03 0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4904 2757.7647 2767.2948 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2554 206.0171 130.5916 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 7 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 8 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 9 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 10 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 11 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 12 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 17 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.820612449.167452931.92057 X 0.99998 0.00115 -0.00653 Y -0.00097 0.99966 0.02608 Z 0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03536 0.02954 Rotational constants (GHZ): 2.14896 0.73688 0.61555 Zero-point vibrational energy 355782.5 (Joules/Mol) 85.03406 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.09 139.91 203.35 324.43 366.70 (Kelvin) 423.57 487.70 565.46 590.03 628.81 654.37 818.26 883.24 919.69 954.15 1074.68 1140.59 1191.43 1229.94 1256.73 1291.30 1357.99 1397.29 1416.37 1522.23 1539.81 1572.39 1603.60 1656.76 1662.36 1672.58 1732.90 1776.87 1787.97 1791.75 1835.61 1844.71 1876.60 1939.17 2126.31 2209.04 2366.90 2370.59 3809.83 3832.19 3901.41 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.897 Vibration 1 0.593 1.984 5.976 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137710D-45 -45.861035 -105.598935 Total V=0 0.294637D+17 16.469287 37.921934 Vib (Bot) 0.182989D-59 -59.737574 -137.550847 Vib (Bot) 1 0.743143D+01 0.871073 2.005719 Vib (Bot) 2 0.211152D+01 0.324595 0.747407 Vib (Bot) 3 0.143817D+01 0.157809 0.363369 Vib (Bot) 4 0.875167D+00 -0.057909 -0.133340 Vib (Bot) 5 0.763989D+00 -0.116913 -0.269201 Vib (Bot) 6 0.648018D+00 -0.188413 -0.433837 Vib (Bot) 7 0.548154D+00 -0.261097 -0.601199 Vib (Bot) 8 0.455815D+00 -0.341212 -0.785669 Vib (Bot) 9 0.431391D+00 -0.365129 -0.840740 Vib (Bot) 10 0.396472D+00 -0.401788 -0.925151 Vib (Bot) 11 0.375573D+00 -0.425306 -0.979303 Vib (Bot) 12 0.270960D+00 -0.567094 -1.305783 Vib (Bot) 13 0.239761D+00 -0.620222 -1.428113 Vib (V=0) 0.391514D+03 2.592748 5.970022 Vib (V=0) 1 0.794824D+01 0.900271 2.072950 Vib (V=0) 2 0.266991D+01 0.426497 0.982045 Vib (V=0) 3 0.202260D+01 0.305911 0.704386 Vib (V=0) 4 0.150793D+01 0.178380 0.410736 Vib (V=0) 5 0.141306D+01 0.150161 0.345758 Vib (V=0) 6 0.131849D+01 0.120077 0.276488 Vib (V=0) 7 0.124194D+01 0.094100 0.216673 Vib (V=0) 8 0.117658D+01 0.070623 0.162616 Vib (V=0) 9 0.116038D+01 0.064599 0.148745 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112534D+01 0.051285 0.118089 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023052 0.053080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879073D+06 5.944025 13.686623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004860 -0.000005420 0.000008974 2 16 -0.000004627 0.000001139 0.000005375 3 8 -0.000000120 0.000006103 -0.000011087 4 6 0.000013416 -0.000010561 -0.000001054 5 6 -0.000010477 0.000016927 -0.000001037 6 6 -0.000010109 -0.000007530 0.000000141 7 1 0.000001303 0.000001607 -0.000000378 8 6 -0.000000272 0.000015037 -0.000000496 9 1 -0.000000185 -0.000002137 0.000000418 10 6 0.000011474 -0.000007992 -0.000000016 11 1 -0.000001880 0.000000922 -0.000000269 12 6 -0.000010484 -0.000006865 0.000000416 13 1 0.000001601 0.000000094 0.000000220 14 6 -0.000002305 0.000003689 0.000000981 15 6 0.000015671 -0.000010772 0.000003380 16 1 0.000000416 -0.000001563 -0.000000791 17 1 0.000000807 -0.000001585 0.000000731 18 1 -0.000005549 0.000003997 -0.000006744 19 1 -0.000003540 0.000004909 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016927 RMS 0.000006380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011766 RMS 0.000003069 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04578 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19258 0.20706 0.24242 0.24998 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37867 0.40882 Eigenvalues --- 0.48200 0.49703 0.52473 0.53131 0.53992 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 79.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023725 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18850 -0.00001 0.00000 -0.00002 -0.00002 3.18848 R2 2.69690 0.00000 0.00000 0.00001 0.00001 2.69690 R3 2.76656 -0.00001 0.00000 -0.00002 -0.00002 2.76654 R4 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R5 2.65464 -0.00001 0.00000 -0.00005 -0.00005 2.65458 R6 2.65765 0.00001 0.00000 0.00004 0.00004 2.65769 R7 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.66244 0.00001 0.00000 0.00004 0.00004 2.66248 R9 2.81650 0.00001 0.00000 0.00003 0.00003 2.81652 R10 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R11 2.63336 -0.00001 0.00000 -0.00004 -0.00004 2.63332 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.64560 0.00001 0.00000 0.00005 0.00005 2.64565 R14 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R15 2.63294 -0.00001 0.00000 -0.00004 -0.00004 2.63290 R16 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R17 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10124 R18 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 R19 2.09678 0.00000 0.00000 0.00002 0.00002 2.09679 R20 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 A1 2.05600 0.00000 0.00000 0.00003 0.00003 2.05603 A2 1.91647 -0.00001 0.00000 -0.00008 -0.00008 1.91639 A3 1.69665 0.00000 0.00000 -0.00006 -0.00006 1.69659 A4 1.87758 0.00001 0.00000 0.00009 0.00009 1.87767 A5 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A6 2.16004 0.00000 0.00000 0.00002 0.00002 2.16006 A7 2.03653 0.00000 0.00000 -0.00002 -0.00002 2.03651 A8 2.08043 0.00000 0.00000 0.00002 0.00002 2.08045 A9 2.14552 0.00000 0.00000 -0.00004 -0.00004 2.14548 A10 2.05706 0.00000 0.00000 0.00002 0.00002 2.05707 A11 2.08855 0.00000 0.00000 -0.00003 -0.00003 2.08852 A12 2.10883 0.00000 0.00000 -0.00001 -0.00001 2.10883 A13 2.08580 0.00000 0.00000 0.00004 0.00004 2.08584 A14 2.09728 0.00000 0.00000 0.00004 0.00004 2.09731 A15 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 A16 2.09646 0.00000 0.00000 -0.00004 -0.00004 2.09642 A17 2.09483 0.00000 0.00000 -0.00004 -0.00004 2.09479 A18 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A19 2.09565 0.00000 0.00000 0.00004 0.00004 2.09569 A20 2.10869 0.00000 0.00000 -0.00002 -0.00002 2.10868 A21 2.08777 0.00000 0.00000 -0.00002 -0.00002 2.08774 A22 2.08672 0.00000 0.00000 0.00004 0.00004 2.08676 A23 2.00155 0.00000 0.00000 0.00003 0.00003 2.00157 A24 1.88236 0.00000 0.00000 -0.00003 -0.00003 1.88234 A25 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A26 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A27 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A28 1.90894 0.00000 0.00000 0.00003 0.00003 1.90897 A29 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A30 1.87504 0.00000 0.00000 -0.00001 -0.00001 1.87503 A31 1.89555 0.00000 0.00000 0.00004 0.00004 1.89559 A32 1.91357 0.00000 0.00000 -0.00008 -0.00008 1.91348 A33 1.93641 0.00000 0.00000 0.00004 0.00004 1.93645 A34 1.85339 0.00000 0.00000 0.00012 0.00012 1.85352 D1 -0.88434 -0.00001 0.00000 -0.00001 -0.00001 -0.88435 D2 1.06450 0.00000 0.00000 0.00004 0.00004 1.06454 D3 -0.84784 0.00000 0.00000 0.00027 0.00027 -0.84757 D4 1.30903 0.00000 0.00000 0.00025 0.00025 1.30928 D5 -2.96314 0.00000 0.00000 0.00026 0.00026 -2.96287 D6 -0.79610 0.00000 0.00000 -0.00036 -0.00036 -0.79646 D7 1.32448 0.00000 0.00000 -0.00053 -0.00053 1.32395 D8 -2.96095 0.00000 0.00000 -0.00037 -0.00037 -2.96132 D9 1.18439 0.00000 0.00000 -0.00044 -0.00044 1.18395 D10 -2.97821 -0.00001 0.00000 -0.00061 -0.00061 -2.97883 D11 -0.98045 0.00000 0.00000 -0.00046 -0.00046 -0.98091 D12 0.00167 0.00000 0.00000 -0.00003 -0.00003 0.00164 D13 3.12247 0.00000 0.00000 -0.00007 -0.00007 3.12240 D14 3.11346 0.00000 0.00000 -0.00006 -0.00006 3.11340 D15 -0.04892 0.00000 0.00000 -0.00010 -0.00010 -0.04902 D16 3.13605 0.00000 0.00000 0.00001 0.00001 3.13606 D17 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D18 0.02218 0.00000 0.00000 0.00004 0.00004 0.02222 D19 -3.11718 0.00000 0.00000 0.00004 0.00004 -3.11714 D20 0.23511 0.00000 0.00000 -0.00028 -0.00028 0.23484 D21 -1.89677 0.00000 0.00000 -0.00025 -0.00025 -1.89702 D22 2.25534 0.00000 0.00000 -0.00027 -0.00027 2.25507 D23 -2.93550 0.00000 0.00000 -0.00031 -0.00031 -2.93580 D24 1.21581 0.00000 0.00000 -0.00028 -0.00028 1.21553 D25 -0.91527 0.00000 0.00000 -0.00030 -0.00030 -0.91557 D26 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D27 -3.13869 0.00000 0.00000 0.00002 0.00002 -3.13867 D28 -3.12202 0.00000 0.00000 0.00006 0.00006 -3.12195 D29 0.02264 0.00000 0.00000 0.00006 0.00006 0.02270 D30 0.40420 0.00000 0.00000 0.00042 0.00042 0.40462 D31 -1.69478 0.00000 0.00000 0.00055 0.00055 -1.69423 D32 2.54676 0.00000 0.00000 0.00043 0.00043 2.54719 D33 -2.75792 0.00000 0.00000 0.00038 0.00038 -2.75754 D34 1.42629 0.00000 0.00000 0.00051 0.00051 1.42680 D35 -0.61536 0.00000 0.00000 0.00039 0.00039 -0.61497 D36 -3.14085 0.00000 0.00000 -0.00001 -0.00001 -3.14086 D37 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D38 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00297 D39 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D40 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D41 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D42 -0.00131 0.00000 0.00000 0.00001 0.00001 -0.00131 D43 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D44 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00024 D45 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D46 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13924 D47 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-4.910971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6873 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4271 -DE/DX = 0.0 ! ! R3 R(2,3) 1.464 -DE/DX = 0.0 ! ! R4 R(2,15) 1.823 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4064 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4089 -DE/DX = 0.0 ! ! R9 R(5,15) 1.4904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3935 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0883 -DE/DX = 0.0 ! ! R13 R(8,10) 1.4 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0888 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3933 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(15,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,14) 117.8003 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.8054 -DE/DX = 0.0 ! ! A3 A(1,2,15) 97.2106 -DE/DX = 0.0 ! ! A4 A(3,2,15) 107.5776 -DE/DX = 0.0 ! ! A5 A(5,4,6) 119.5339 -DE/DX = 0.0 ! ! A6 A(5,4,14) 123.7611 -DE/DX = 0.0 ! ! A7 A(6,4,14) 116.6843 -DE/DX = 0.0 ! ! A8 A(4,5,12) 119.1998 -DE/DX = 0.0 ! ! A9 A(4,5,15) 122.9293 -DE/DX = 0.0 ! ! A10 A(12,5,15) 117.8607 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.6651 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.8273 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.5076 -DE/DX = 0.0 ! ! A14 A(6,8,9) 120.1652 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.7164 -DE/DX = 0.0 ! ! A16 A(9,8,10) 120.1183 -DE/DX = 0.0 ! ! A17 A(8,10,11) 120.0247 -DE/DX = 0.0 ! ! A18 A(8,10,12) 119.9032 -DE/DX = 0.0 ! ! A19 A(11,10,12) 120.072 -DE/DX = 0.0 ! ! A20 A(5,12,10) 120.8191 -DE/DX = 0.0 ! ! A21 A(5,12,13) 119.6201 -DE/DX = 0.0 ! ! A22 A(10,12,13) 119.5605 -DE/DX = 0.0 ! ! A23 A(1,14,4) 114.6802 -DE/DX = 0.0 ! ! A24 A(1,14,16) 107.8515 -DE/DX = 0.0 ! ! A25 A(1,14,17) 102.1909 -DE/DX = 0.0 ! ! A26 A(4,14,16) 110.5101 -DE/DX = 0.0 ! ! A27 A(4,14,17) 111.8322 -DE/DX = 0.0 ! ! A28 A(16,14,17) 109.3744 -DE/DX = 0.0 ! ! A29 A(2,15,5) 113.6943 -DE/DX = 0.0 ! ! A30 A(2,15,18) 107.4319 -DE/DX = 0.0 ! ! A31 A(2,15,19) 108.6071 -DE/DX = 0.0 ! ! A32 A(5,15,18) 109.6393 -DE/DX = 0.0 ! ! A33 A(5,15,19) 110.9482 -DE/DX = 0.0 ! ! A34 A(18,15,19) 106.1917 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -50.669 -DE/DX = 0.0 ! ! D2 D(14,1,2,15) 60.9914 -DE/DX = 0.0 ! ! D3 D(2,1,14,4) -48.5774 -DE/DX = 0.0 ! ! D4 D(2,1,14,16) 75.0021 -DE/DX = 0.0 ! ! D5 D(2,1,14,17) -169.7753 -DE/DX = 0.0 ! ! D6 D(1,2,15,5) -45.6134 -DE/DX = 0.0 ! ! D7 D(1,2,15,18) 75.8868 -DE/DX = 0.0 ! ! D8 D(1,2,15,19) -169.65 -DE/DX = 0.0 ! ! D9 D(3,2,15,5) 67.8607 -DE/DX = 0.0 ! ! D10 D(3,2,15,18) -170.6391 -DE/DX = 0.0 ! ! D11 D(3,2,15,19) -56.1759 -DE/DX = 0.0 ! ! D12 D(6,4,5,12) 0.0954 -DE/DX = 0.0 ! ! D13 D(6,4,5,15) 178.9043 -DE/DX = 0.0 ! ! D14 D(14,4,5,12) 178.3881 -DE/DX = 0.0 ! ! D15 D(14,4,5,15) -2.803 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 179.6822 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) -0.1898 -DE/DX = 0.0 ! ! D18 D(14,4,6,7) 1.2708 -DE/DX = 0.0 ! ! D19 D(14,4,6,8) -178.6012 -DE/DX = 0.0 ! ! D20 D(5,4,14,1) 13.471 -DE/DX = 0.0 ! ! D21 D(5,4,14,16) -108.6767 -DE/DX = 0.0 ! ! D22 D(5,4,14,17) 129.2215 -DE/DX = 0.0 ! ! D23 D(6,4,14,1) -168.1916 -DE/DX = 0.0 ! ! D24 D(6,4,14,16) 69.6607 -DE/DX = 0.0 ! ! D25 D(6,4,14,17) -52.4411 -DE/DX = 0.0 ! ! D26 D(4,5,12,10) -0.0092 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -179.8339 -DE/DX = 0.0 ! ! D28 D(15,5,12,10) -178.8784 -DE/DX = 0.0 ! ! D29 D(15,5,12,13) 1.2969 -DE/DX = 0.0 ! ! D30 D(4,5,15,2) 23.159 -DE/DX = 0.0 ! ! D31 D(4,5,15,18) -97.1036 -DE/DX = 0.0 ! ! D32 D(4,5,15,19) 145.9187 -DE/DX = 0.0 ! ! D33 D(12,5,15,2) -158.017 -DE/DX = 0.0 ! ! D34 D(12,5,15,18) 81.7204 -DE/DX = 0.0 ! ! D35 D(12,5,15,19) -35.2574 -DE/DX = 0.0 ! ! D36 D(4,6,8,9) -179.9574 -DE/DX = 0.0 ! ! D37 D(4,6,8,10) 0.1949 -DE/DX = 0.0 ! ! D38 D(7,6,8,9) 0.1703 -DE/DX = 0.0 ! ! D39 D(7,6,8,10) -179.6773 -DE/DX = 0.0 ! ! D40 D(6,8,10,11) 179.7725 -DE/DX = 0.0 ! ! D41 D(6,8,10,12) -0.106 -DE/DX = 0.0 ! ! D42 D(9,8,10,11) -0.0753 -DE/DX = 0.0 ! ! D43 D(9,8,10,12) -179.9538 -DE/DX = 0.0 ! ! D44 D(8,10,12,5) 0.014 -DE/DX = 0.0 ! ! D45 D(8,10,12,13) 179.8388 -DE/DX = 0.0 ! ! D46 D(11,10,12,5) -179.8644 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:07:15 2017.