Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletrop ic retest\cheproductoptmin.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74321 0.70964 -0.10533 C -0.74316 -0.70965 -0.10554 C -1.946 -1.40908 -0.17555 C -3.15284 -0.69795 -0.24319 C -3.15288 0.69781 -0.24298 C -1.94609 1.40901 -0.17514 C 0.60039 1.34893 -0.01581 C 0.60048 -1.34889 -0.0162 H -1.95135 -2.49749 -0.17574 H -4.09494 -1.24257 -0.29525 H -4.09502 1.24239 -0.29488 H -1.95151 2.49741 -0.175 H 0.81698 1.96999 -0.90992 H 0.81711 -1.96967 -0.91049 S 1.74744 0.00003 0.16289 O 2.28074 -0.00015 1.5073 O 2.66747 0.00023 -0.95349 H 0.65719 2.06461 0.83055 H 0.65732 -2.06481 0.82995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,18) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,19) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3948 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4695 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3948 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4694 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4708 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5365 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9927 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5364 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5595 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1843 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.6223 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2845 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.2847 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1843 estimate D2E/DX2 ! ! A27 A(2,8,19) 111.6222 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2846 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.0929 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.2847 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5694 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3347 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4096 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4095 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5181 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5181 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1123 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3597 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5106 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5708 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.4154 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -125.4376 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9347 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0791 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 54.057 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1122 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9826 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3598 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5106 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5708 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.4154 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 125.4375 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9347 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0791 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -54.057 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1126 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8329 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9833 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0377 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9453 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9453 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1127 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9833 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8329 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0377 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.7326 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -109.3283 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 118.9007 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.7821 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 129.157 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -2.614 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 126.3242 estimate D2E/DX2 ! ! D44 D(18,7,15,16) 12.2633 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -119.5077 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.7326 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 109.3283 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -118.9008 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7821 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -129.157 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 2.614 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -126.3241 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -12.2631 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 119.5078 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743210 0.709637 -0.105331 2 6 0 -0.743164 -0.709654 -0.105540 3 6 0 -1.945996 -1.409080 -0.175550 4 6 0 -3.152837 -0.697948 -0.243185 5 6 0 -3.152882 0.697814 -0.242979 6 6 0 -1.946087 1.409005 -0.175135 7 6 0 0.600393 1.348929 -0.015805 8 6 0 0.600481 -1.348886 -0.016202 9 1 0 -1.951349 -2.497489 -0.175738 10 1 0 -4.094938 -1.242569 -0.295245 11 1 0 -4.095019 1.242390 -0.294879 12 1 0 -1.951511 2.497414 -0.175002 13 1 0 0.816982 1.969986 -0.909915 14 1 0 0.817110 -1.969666 -0.910494 15 16 0 1.747441 0.000033 0.162890 16 8 0 2.280736 -0.000148 1.507304 17 8 0 2.667465 0.000227 -0.953492 18 1 0 0.657188 2.064608 0.830554 19 1 0 0.657322 -2.064809 0.829947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794030 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393162 2.437331 2.818085 2.429018 1.402409 7 C 1.490630 2.459870 3.757157 4.281138 3.816102 8 C 2.459871 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414405 10 H 3.883459 3.399173 2.158704 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089440 12 H 2.158933 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203365 4.426220 4.829272 4.221735 14 H 3.203365 2.161027 2.913615 4.221735 4.829271 15 S 2.603617 2.603617 3.967571 4.966367 4.966366 16 O 3.499805 3.499805 4.762599 5.751074 5.751073 17 O 3.585435 3.585435 4.886242 5.904905 5.904904 18 H 2.161699 3.245580 4.455931 4.827103 4.187748 19 H 3.245579 2.161699 2.866752 4.187748 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552167 0.000000 8 C 3.757157 2.697815 0.000000 9 H 3.906498 4.618647 2.802959 0.000000 10 H 3.415089 5.370296 4.704905 2.486781 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088423 2.802958 4.618647 4.994903 4.312332 13 H 2.913615 1.109980 3.443909 5.306694 5.901295 14 H 4.426221 3.443909 1.109979 2.912530 5.003540 15 S 3.967570 1.779655 1.779655 4.475861 5.990604 16 O 4.762599 2.638830 2.638830 5.194217 6.741069 17 O 4.886242 2.640273 2.640273 5.308195 6.907092 18 H 2.866752 1.109840 3.517407 5.350684 5.898097 19 H 4.455930 3.517406 1.109840 2.829095 4.952384 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003541 2.912530 0.000000 14 H 5.901296 5.306695 3.939652 0.000000 15 S 5.990604 4.475861 2.428452 2.428453 0.000000 16 O 6.741069 5.194216 3.444844 3.444844 1.446324 17 O 6.907093 5.308195 2.702987 2.702987 1.446635 18 H 4.952385 2.829094 1.750348 4.396839 2.428353 19 H 5.898097 5.350683 4.396838 1.750348 2.428353 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712400 3.389056 0.000000 19 H 2.712399 3.389056 4.129417 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055859 0.696906 0.709646 2 6 0 0.055859 0.696906 -0.709646 3 6 0 0.050511 1.901779 -1.409042 4 6 0 0.042753 3.110472 -0.697881 5 6 0 0.042753 3.110472 0.697881 6 6 0 0.050511 1.901779 1.409042 7 6 0 0.050511 -0.649680 1.348907 8 6 0 0.050511 -0.649680 -1.348907 9 1 0 0.050202 1.907159 -2.497451 10 1 0 0.035796 4.053998 -1.242479 11 1 0 0.035796 4.053998 1.242479 12 1 0 0.050202 1.907159 2.497451 13 1 0 0.956494 -0.810023 1.969826 14 1 0 0.956494 -0.810023 -1.969826 15 16 0 -0.056403 -1.805617 0.000000 16 8 0 -1.364888 -2.421830 0.000000 17 8 0 1.115256 -2.654127 0.000000 18 1 0 -0.790542 -0.759236 2.064709 19 1 0 -0.790542 -0.759236 -2.064709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268079 0.6764013 0.6005441 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9835864137 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101545649265 A.U. after 19 cycles NFock= 18 Conv=0.89D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43303 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169533 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796859 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772910 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555891 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.922958 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773121 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773121 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169533 4 C -0.137210 5 C -0.137210 6 C -0.169533 7 C -0.796859 8 C -0.796859 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227090 14 H 0.227090 15 S 2.444109 16 O -0.922958 17 O -0.925008 18 H 0.226879 19 H 0.226879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012015 4 C 0.013934 5 C 0.013934 6 C -0.012015 7 C -0.342890 8 C -0.342890 15 S 2.444109 16 O -0.922958 17 O -0.925008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4557 Y= 4.9801 Z= 0.0000 Tot= 5.0009 N-N= 3.409835864137D+02 E-N=-6.098099798927D+02 KE=-3.445683408111D+01 Symmetry A' KE=-2.210986697620D+01 Symmetry A" KE=-1.234696710491D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020674 0.000011268 0.000078725 2 6 -0.000020674 -0.000011293 0.000078722 3 6 -0.000005359 0.000018579 -0.000021624 4 6 0.000017075 -0.000007879 -0.000127814 5 6 0.000017075 0.000007917 -0.000127812 6 6 -0.000005358 -0.000018573 -0.000021629 7 6 -0.000006940 0.000010432 0.000166497 8 6 -0.000006939 -0.000010481 0.000166494 9 1 -0.000000395 0.000001518 -0.000001859 10 1 0.000011597 0.000003049 -0.000017471 11 1 0.000011597 -0.000003043 -0.000017472 12 1 -0.000000395 -0.000001518 -0.000001859 13 1 -0.000006107 -0.000006376 0.000042722 14 1 -0.000006107 0.000006363 0.000042724 15 16 0.000052218 -0.000000002 0.000025751 16 8 0.000229874 0.000000032 -0.000164995 17 8 -0.000253991 0.000000007 -0.000100693 18 1 -0.000003247 -0.000027406 0.000000793 19 1 -0.000003249 0.000027405 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253991 RMS 0.000068655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241820 RMS 0.000078768 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.19937858D-05 EMin= 7.03084868D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01026501 RMS(Int)= 0.00005629 Iteration 2 RMS(Cart)= 0.00007247 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00003 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73316 -0.00007 0.00000 -0.00007 -0.00007 2.73309 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A20 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A21 1.94818 0.00010 0.00000 0.00187 0.00188 1.95005 A22 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A25 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A26 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A27 1.94818 0.00010 0.00000 0.00187 0.00188 1.95005 A28 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72063 A32 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A34 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A36 2.07468 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13318 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D3 3.13318 0.00010 0.00000 0.00503 0.00503 3.13821 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00294 -0.00294 -0.00099 D6 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D7 -3.13042 -0.00018 0.00000 -0.00845 -0.00845 -3.13887 D8 0.00891 -0.00008 0.00000 -0.00404 -0.00404 0.00487 D9 2.06945 -0.00003 0.00000 0.00666 0.00665 2.07610 D10 -0.05961 0.00010 0.00000 0.00978 0.00978 -0.04983 D11 -2.18930 -0.00004 0.00000 0.00642 0.00642 -2.18287 D12 -1.08096 0.00007 0.00000 0.01193 0.01193 -1.06904 D13 3.07316 0.00021 0.00000 0.01506 0.01506 3.08822 D14 0.94347 0.00007 0.00000 0.01170 0.01170 0.95517 D15 -0.00196 0.00007 0.00000 0.00294 0.00294 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D17 3.13042 0.00018 0.00000 0.00845 0.00845 3.13887 D18 -0.00891 0.00008 0.00000 0.00404 0.00404 -0.00487 D19 -2.06945 0.00003 0.00000 -0.00666 -0.00665 -2.07610 D20 0.05961 -0.00010 0.00000 -0.00978 -0.00978 0.04983 D21 2.18930 0.00004 0.00000 -0.00642 -0.00642 2.18287 D22 1.08096 -0.00007 0.00000 -0.01193 -0.01193 1.06904 D23 -3.07316 -0.00021 0.00000 -0.01506 -0.01506 -3.08822 D24 -0.94347 -0.00007 0.00000 -0.01170 -0.01170 -0.95517 D25 0.00197 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D26 -3.13868 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D27 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00295 0.00295 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D35 3.13868 0.00006 0.00000 0.00298 0.00298 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 0.08260 -0.00014 0.00000 -0.01356 -0.01356 0.06904 D38 -1.90814 -0.00024 0.00000 -0.01514 -0.01514 -1.92328 D39 2.07521 -0.00024 0.00000 -0.01496 -0.01496 2.06025 D40 -2.03823 0.00003 0.00000 -0.01028 -0.01027 -2.04851 D41 2.25421 -0.00007 0.00000 -0.01186 -0.01186 2.24236 D42 -0.04562 -0.00007 0.00000 -0.01168 -0.01168 -0.05730 D43 2.20477 0.00003 0.00000 -0.01002 -0.01002 2.19475 D44 0.21403 -0.00007 0.00000 -0.01160 -0.01160 0.20243 D45 -2.08580 -0.00007 0.00000 -0.01142 -0.01142 -2.09723 D46 -0.08260 0.00014 0.00000 0.01356 0.01356 -0.06904 D47 1.90814 0.00024 0.00000 0.01514 0.01514 1.92328 D48 -2.07521 0.00024 0.00000 0.01496 0.01496 -2.06025 D49 2.03823 -0.00003 0.00000 0.01028 0.01027 2.04851 D50 -2.25421 0.00007 0.00000 0.01186 0.01186 -2.24236 D51 0.04562 0.00007 0.00000 0.01168 0.01168 0.05730 D52 -2.20477 -0.00003 0.00000 0.01002 0.01002 -2.19475 D53 -0.21403 0.00007 0.00000 0.01160 0.01160 -0.20243 D54 2.08580 0.00007 0.00000 0.01142 0.01142 2.09723 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043956 0.001800 NO RMS Displacement 0.010264 0.001200 NO Predicted change in Energy=-2.110378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743962 0.709632 -0.096535 2 6 0 -0.743916 -0.709652 -0.096744 3 6 0 -1.946379 -1.409048 -0.172823 4 6 0 -3.152619 -0.697941 -0.250136 5 6 0 -3.152664 0.697809 -0.249930 6 6 0 -1.946471 1.408972 -0.172408 7 6 0 0.599567 1.349068 -0.006990 8 6 0 0.599655 -1.349027 -0.007387 9 1 0 -1.951652 -2.497454 -0.174418 10 1 0 -4.094245 -1.242573 -0.309772 11 1 0 -4.094326 1.242397 -0.309406 12 1 0 -1.951815 2.497378 -0.173682 13 1 0 0.811236 1.974994 -0.898801 14 1 0 0.811365 -1.974676 -0.899382 15 16 0 1.748894 0.000034 0.155052 16 8 0 2.303996 -0.000145 1.490569 17 8 0 2.650711 0.000230 -0.976030 18 1 0 0.660308 2.060282 0.842815 19 1 0 0.660442 -2.060488 0.842208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437300 1.393148 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395750 0.000000 6 C 1.393148 2.437300 2.818020 2.428974 1.402378 7 C 1.490627 2.459945 3.757199 4.281152 3.816071 8 C 2.459945 1.490627 2.552109 3.816071 4.281152 9 H 3.427825 2.158911 1.088420 2.164787 3.414357 10 H 3.883422 3.399131 2.158656 1.089422 2.157600 11 H 3.399131 3.883422 3.415039 2.157600 1.089422 12 H 2.158911 3.427825 3.906430 3.414357 2.164787 13 H 2.159493 3.204546 4.425294 4.824675 4.214824 14 H 3.204546 2.159493 2.907400 4.214824 4.824675 15 S 2.604065 2.604065 3.968382 4.967511 4.967511 16 O 3.508951 3.508951 4.776774 5.769889 5.769889 17 O 3.577788 3.577788 4.874879 5.890077 5.890077 18 H 2.163009 3.244558 4.456747 4.831226 4.193946 19 H 3.244558 2.163009 2.872312 4.193946 4.831226 6 7 8 9 10 6 C 0.000000 7 C 2.552109 0.000000 8 C 3.757199 2.698095 0.000000 9 H 3.906430 4.618710 2.802847 0.000000 10 H 3.415039 5.370303 4.704835 2.486715 0.000000 11 H 2.158656 4.704835 5.370303 4.312280 2.484970 12 H 1.088420 2.802847 4.618710 4.994832 4.312280 13 H 2.907400 1.109916 3.447970 5.306701 5.896053 14 H 4.425294 3.447970 1.109916 2.903986 4.994860 15 S 3.968382 1.779635 1.779635 4.476610 5.991862 16 O 4.776774 2.639722 2.639722 5.207618 6.761830 17 O 4.874879 2.639241 2.639241 5.297429 6.890783 18 H 2.872312 1.109812 3.514244 5.350706 5.902803 19 H 4.456747 3.514244 1.109812 2.836812 4.960150 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.994860 2.903986 0.000000 14 H 5.896053 5.306701 3.949670 0.000000 15 S 5.991862 4.476610 2.426988 2.426988 0.000000 16 O 6.761830 5.207618 3.440725 3.440725 1.446287 17 O 6.890783 5.297429 2.699875 2.699875 1.446590 18 H 4.960150 2.836812 1.750223 4.397608 2.429539 19 H 5.902803 5.350706 4.397608 1.750223 2.429539 16 17 18 19 16 O 0.000000 17 O 2.490848 0.000000 18 H 2.714158 3.393187 0.000000 19 H 2.714158 3.393187 4.120770 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029575 0.698255 0.709642 2 6 0 0.029575 0.698255 -0.709642 3 6 0 0.005293 1.902894 -1.409010 4 6 0 -0.017862 3.111370 -0.697875 5 6 0 -0.017862 3.111370 0.697875 6 6 0 0.005293 1.902894 1.409010 7 6 0 0.052159 -0.648080 1.349047 8 6 0 0.052159 -0.648080 -1.349047 9 1 0 0.006281 1.908303 -2.497416 10 1 0 -0.036817 4.054705 -1.242485 11 1 0 -0.036817 4.054705 1.242485 12 1 0 0.006281 1.908303 2.497416 13 1 0 0.958576 -0.784869 1.974835 14 1 0 0.958576 -0.784869 -1.974835 15 16 0 -0.013949 -1.806874 0.000000 16 8 0 -1.298680 -2.471111 0.000000 17 8 0 1.188207 -2.611511 0.000000 18 1 0 -0.789546 -0.779292 2.060385 19 1 0 -0.789546 -0.779292 -2.060385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272481 0.6761566 0.6003120 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9719507191 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletropic retest\cheproductoptmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000000 0.000000 -0.011787 Ang= -1.35 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101578884919 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014488 -0.000007183 0.000131790 2 6 0.000014488 0.000007145 0.000131792 3 6 0.000018702 -0.000007659 -0.000282588 4 6 -0.000011286 -0.000008322 0.000040619 5 6 -0.000011287 0.000008309 0.000040622 6 6 0.000018701 0.000007743 -0.000282585 7 6 -0.000012139 -0.000029948 0.000072752 8 6 -0.000012141 0.000029926 0.000072761 9 1 -0.000005012 -0.000003165 0.000094965 10 1 0.000001090 0.000000152 -0.000010821 11 1 0.000001090 -0.000000148 -0.000010821 12 1 -0.000005012 0.000003137 0.000094966 13 1 0.000059373 0.000172895 -0.000015808 14 1 0.000059384 -0.000172887 -0.000015858 15 16 -0.000012400 -0.000000030 0.000200600 16 8 0.000125515 0.000000025 -0.000143170 17 8 -0.000125621 0.000000016 -0.000135806 18 1 -0.000058961 -0.000172031 0.000008270 19 1 -0.000058972 0.000172025 0.000008321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282588 RMS 0.000091286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121527 RMS 0.000045876 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.32D-05 DEPred=-2.11D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.0454D-01 2.0053D-01 Trust test= 1.57D+00 RLast= 6.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.42775471D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39845 -1.39845 Iteration 1 RMS(Cart)= 0.02383591 RMS(Int)= 0.00030206 Iteration 2 RMS(Cart)= 0.00037385 RMS(Int)= 0.00005810 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005810 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00007 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R19 2.73309 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 A1 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A20 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A21 1.95005 0.00001 0.00263 -0.00099 0.00171 1.95176 A22 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A25 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A26 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A27 1.95005 0.00001 0.00263 -0.00099 0.00171 1.95176 A28 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A31 1.72063 0.00000 0.00037 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00187 1.91114 A33 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A34 1.90927 0.00003 0.00143 0.00037 0.00187 1.91114 A35 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13821 -0.00002 -0.00703 0.00076 -0.00627 3.13871 D3 3.13821 0.00002 0.00703 -0.00076 0.00627 -3.13871 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00206 -0.00503 -0.00297 3.13979 D7 -3.13887 -0.00001 -0.01182 0.00441 -0.00741 3.13690 D8 0.00487 -0.00006 -0.00565 -0.00420 -0.00984 -0.00496 D9 2.07610 0.00004 0.00930 0.01385 0.02313 2.09923 D10 -0.04983 0.00004 0.01368 0.01255 0.02624 -0.02359 D11 -2.18287 0.00004 0.00898 0.01373 0.02274 -2.16014 D12 -1.06904 0.00007 0.01668 0.01305 0.02970 -1.03933 D13 3.08822 0.00007 0.02106 0.01175 0.03281 3.12103 D14 0.95517 0.00007 0.01636 0.01293 0.02931 0.98448 D15 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00503 0.00297 -3.13979 D17 3.13887 0.00001 0.01182 -0.00441 0.00741 -3.13690 D18 -0.00487 0.00006 0.00565 0.00420 0.00984 0.00496 D19 -2.07610 -0.00004 -0.00930 -0.01385 -0.02313 -2.09923 D20 0.04983 -0.00004 -0.01368 -0.01255 -0.02624 0.02359 D21 2.18287 -0.00004 -0.00898 -0.01373 -0.02274 2.16014 D22 1.06904 -0.00007 -0.01668 -0.01305 -0.02970 1.03933 D23 -3.08822 -0.00007 -0.02106 -0.01175 -0.03281 -3.12103 D24 -0.95517 -0.00007 -0.01636 -0.01293 -0.02931 -0.98448 D25 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D26 3.14153 0.00002 -0.00416 0.00358 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13978 D28 0.00209 -0.00004 0.00200 -0.00500 -0.00300 -0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 0.00000 -0.00004 -3.14070 D31 3.14066 0.00000 0.00003 0.00000 0.00004 3.14070 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D34 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13978 D35 -3.14153 -0.00002 0.00416 -0.00358 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00200 0.00500 0.00300 0.00092 D37 0.06904 -0.00006 -0.01896 -0.01740 -0.03636 0.03268 D38 -1.92328 -0.00009 -0.02117 -0.01813 -0.03928 -1.96256 D39 2.06025 -0.00010 -0.02092 -0.01804 -0.03899 2.02125 D40 -2.04851 -0.00005 -0.01437 -0.01886 -0.03320 -2.08171 D41 2.24236 -0.00008 -0.01658 -0.01959 -0.03612 2.20624 D42 -0.05730 -0.00009 -0.01633 -0.01950 -0.03584 -0.09314 D43 2.19475 -0.00005 -0.01401 -0.01875 -0.03278 2.16197 D44 0.20243 -0.00008 -0.01622 -0.01949 -0.03570 0.16673 D45 -2.09723 -0.00009 -0.01597 -0.01940 -0.03542 -2.13264 D46 -0.06904 0.00006 0.01896 0.01740 0.03636 -0.03268 D47 1.92328 0.00009 0.02117 0.01813 0.03928 1.96256 D48 -2.06025 0.00010 0.02092 0.01804 0.03899 -2.02125 D49 2.04851 0.00005 0.01437 0.01886 0.03320 2.08171 D50 -2.24236 0.00008 0.01658 0.01959 0.03612 -2.20624 D51 0.05730 0.00009 0.01633 0.01950 0.03584 0.09314 D52 -2.19475 0.00005 0.01401 0.01875 0.03278 -2.16197 D53 -0.20243 0.00008 0.01622 0.01949 0.03570 -0.16673 D54 2.09723 0.00009 0.01597 0.01940 0.03542 2.13264 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098058 0.001800 NO RMS Displacement 0.023832 0.001200 NO Predicted change in Energy=-3.527460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745075 0.709613 -0.083658 2 6 0 -0.745029 -0.709637 -0.083866 3 6 0 -1.946573 -1.409019 -0.173558 4 6 0 -3.151833 -0.697951 -0.265186 5 6 0 -3.151879 0.697823 -0.264981 6 6 0 -1.946665 1.408944 -0.173143 7 6 0 0.597793 1.349275 0.012666 8 6 0 0.597881 -1.349240 0.012268 9 1 0 -1.952014 -2.497434 -0.172428 10 1 0 -4.092653 -1.242604 -0.336027 11 1 0 -4.092734 1.242436 -0.335662 12 1 0 -1.952176 2.497358 -0.171693 13 1 0 0.802113 1.993691 -0.868143 14 1 0 0.802243 -1.993384 -0.868730 15 16 0 1.751533 0.000037 0.135735 16 8 0 2.355764 -0.000137 1.449599 17 8 0 2.610904 0.000236 -1.027921 18 1 0 0.663197 2.043169 0.875764 19 1 0 0.663330 -2.043383 0.875162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437269 1.393158 0.000000 4 C 2.794042 2.413653 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437269 2.817963 2.428972 1.402379 7 C 1.490550 2.460001 3.757215 4.281125 3.815955 8 C 2.460001 1.490550 2.551931 3.815955 4.281125 9 H 3.427788 2.158906 1.088429 2.164789 3.414369 10 H 3.883441 3.399150 2.158645 1.089407 2.157629 11 H 3.399150 3.883441 3.415040 2.157629 1.089407 12 H 2.158906 3.427788 3.906381 3.414369 2.164789 13 H 2.158255 3.211965 4.429014 4.821015 4.204418 14 H 3.211965 2.158255 2.894950 4.204418 4.821015 15 S 2.604742 2.604742 3.969520 4.968996 4.968996 16 O 3.531264 3.531264 4.809334 5.810427 5.810427 17 O 3.557730 3.557730 4.846291 5.854773 5.854773 18 H 2.163814 3.237581 4.453041 4.834248 4.203100 19 H 3.237581 2.163814 2.883370 4.203100 4.834248 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757215 2.698514 0.000000 9 H 3.906381 4.618760 2.802574 0.000000 10 H 3.415040 5.370261 4.704656 2.486705 0.000000 11 H 2.158645 4.704656 5.370261 4.312303 2.485041 12 H 1.088429 2.802574 4.618760 4.994792 4.312303 13 H 2.894950 1.110335 3.462950 5.314079 5.891985 14 H 4.429014 3.462950 1.110335 2.885278 4.980707 15 S 3.969520 1.779524 1.779524 4.477564 5.993431 16 O 4.809334 2.641241 2.641241 5.236832 6.805458 17 O 4.846291 2.637298 2.637298 5.271664 6.852812 18 H 2.883370 1.109371 3.501189 5.343698 5.906170 19 H 4.453041 3.501189 1.109371 2.853704 4.972685 11 12 13 14 15 11 H 0.000000 12 H 2.486705 0.000000 13 H 4.980707 2.885278 0.000000 14 H 5.891985 5.314079 3.987075 0.000000 15 S 5.993431 4.477564 2.425660 2.425660 0.000000 16 O 6.805458 5.236832 3.429447 3.429447 1.446145 17 O 6.852812 5.271664 2.696501 2.696501 1.446587 18 H 4.972685 2.853704 1.750130 4.399585 2.430330 19 H 5.906170 5.343698 4.399585 1.750130 2.430330 16 17 18 19 16 O 0.000000 17 O 2.490623 0.000000 18 H 2.714621 3.404578 0.000000 19 H 2.714621 3.404578 4.086552 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009032 0.698685 0.709625 2 6 0 0.009032 0.698685 -0.709625 3 6 0 0.000499 1.903557 -1.408981 4 6 0 -0.006193 3.112261 -0.697887 5 6 0 -0.006193 3.112261 0.697887 6 6 0 0.000499 1.903557 1.408981 7 6 0 0.022450 -0.647580 1.349257 8 6 0 0.022450 -0.647580 -1.349257 9 1 0 -0.001231 1.908909 -2.497396 10 1 0 -0.012263 4.055736 -1.242520 11 1 0 -0.012263 4.055736 1.242520 12 1 0 -0.001231 1.908909 2.497396 13 1 0 0.917065 -0.779527 1.993537 14 1 0 0.917065 -0.779527 -1.993537 15 16 0 -0.006483 -1.807482 0.000000 16 8 0 -1.266794 -2.516673 0.000000 17 8 0 1.223274 -2.569264 0.000000 18 1 0 -0.832354 -0.783049 2.043276 19 1 0 -0.832354 -0.783049 -2.043276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277496 0.6758373 0.6000041 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9569520844 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletropic retest\cheproductoptmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002247 Ang= -0.26 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622806760 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018831 -0.000041267 0.000035193 2 6 0.000018828 0.000041258 0.000035205 3 6 -0.000023038 -0.000012026 0.000030979 4 6 0.000004206 0.000006544 0.000080971 5 6 0.000004206 -0.000006568 0.000080969 6 6 -0.000023039 0.000012015 0.000030983 7 6 0.000025104 -0.000006067 -0.000297663 8 6 0.000025104 0.000006157 -0.000297661 9 1 0.000002944 0.000000457 -0.000040313 10 1 -0.000004183 -0.000000380 -0.000017995 11 1 -0.000004183 0.000000385 -0.000017995 12 1 0.000002944 -0.000000445 -0.000040313 13 1 0.000091252 0.000214765 0.000083861 14 1 0.000091266 -0.000214784 0.000083798 15 16 -0.000062956 -0.000000002 -0.000000195 16 8 -0.000066934 -0.000000007 0.000030150 17 8 0.000105467 0.000000016 -0.000084238 18 1 -0.000102904 -0.000167928 0.000152108 19 1 -0.000102915 0.000167877 0.000152157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297663 RMS 0.000091764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165099 RMS 0.000064645 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.39D-05 DEPred=-3.53D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4468D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45685 0.46113 0.46665 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.06539997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47580 -0.79899 0.32319 Iteration 1 RMS(Cart)= 0.01268757 RMS(Int)= 0.00008437 Iteration 2 RMS(Cart)= 0.00010201 RMS(Int)= 0.00002560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002560 ClnCor: largest displacement from symmetrization is 4.53D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00000 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00000 0.00000 0.00000 -0.00001 2.05868 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00000 0.00000 0.00000 -0.00001 2.05868 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R16 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.94291 0.00014 -0.00032 0.00182 0.00153 1.94445 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.95176 -0.00012 0.00020 -0.00180 -0.00157 1.95019 A22 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A25 1.94291 0.00014 -0.00032 0.00182 0.00153 1.94445 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.95176 -0.00012 0.00020 -0.00180 -0.00157 1.95019 A28 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72141 A32 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A33 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A35 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07448 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13871 0.00007 -0.00136 0.00201 0.00065 3.13936 D3 -3.13871 -0.00007 0.00136 -0.00201 -0.00065 -3.13936 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00069 -0.00206 -0.00137 -0.00289 D6 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D7 3.13690 0.00009 -0.00079 0.00014 -0.00065 3.13625 D8 -0.00496 0.00008 -0.00338 0.00456 0.00118 -0.00379 D9 2.09923 0.00012 0.00885 0.00781 0.01665 2.11588 D10 -0.02359 -0.00002 0.00932 0.00540 0.01472 -0.00887 D11 -2.16014 0.00013 0.00874 0.00792 0.01667 -2.14347 D12 -1.03933 0.00005 0.01028 0.00570 0.01597 -1.02336 D13 3.12103 -0.00009 0.01075 0.00329 0.01404 3.13507 D14 0.98448 0.00006 0.01017 0.00581 0.01599 1.00047 D15 0.00153 -0.00001 -0.00069 0.00206 0.00137 0.00289 D16 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D17 -3.13690 -0.00009 0.00079 -0.00014 0.00065 -3.13625 D18 0.00496 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D19 -2.09923 -0.00012 -0.00885 -0.00781 -0.01665 -2.11588 D20 0.02359 0.00002 -0.00932 -0.00540 -0.01472 0.00887 D21 2.16014 -0.00013 -0.00874 -0.00792 -0.01667 2.14347 D22 1.03933 -0.00005 -0.01028 -0.00570 -0.01597 1.02336 D23 -3.12103 0.00009 -0.01075 -0.00329 -0.01404 -3.13507 D24 -0.98448 -0.00006 -0.01017 -0.00581 -0.01599 -1.00047 D25 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D26 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D27 3.13978 0.00000 -0.00188 0.00234 0.00046 3.14024 D28 -0.00092 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14070 -0.00002 -0.00001 -0.00097 -0.00097 3.14151 D31 3.14070 0.00002 0.00001 0.00097 0.00097 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00290 D34 -3.13978 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D36 0.00092 0.00001 0.00189 -0.00138 0.00051 0.00143 D37 0.03268 0.00003 -0.01292 -0.00747 -0.02039 0.01229 D38 -1.96256 0.00014 -0.01380 -0.00608 -0.01987 -1.98242 D39 2.02125 0.00013 -0.01372 -0.00608 -0.01981 2.00144 D40 -2.08171 -0.00016 -0.01248 -0.01032 -0.02279 -2.10450 D41 2.20624 -0.00004 -0.01336 -0.00893 -0.02226 2.18398 D42 -0.09314 -0.00005 -0.01328 -0.00892 -0.02221 -0.11534 D43 2.16197 -0.00017 -0.01236 -0.01041 -0.02278 2.13919 D44 0.16673 -0.00005 -0.01324 -0.00902 -0.02226 0.14448 D45 -2.13264 -0.00006 -0.01316 -0.00902 -0.02220 -2.15484 D46 -0.03268 -0.00003 0.01292 0.00747 0.02039 -0.01229 D47 1.96256 -0.00014 0.01380 0.00608 0.01987 1.98242 D48 -2.02125 -0.00013 0.01372 0.00608 0.01981 -2.00144 D49 2.08171 0.00016 0.01248 0.01032 0.02279 2.10450 D50 -2.20624 0.00004 0.01336 0.00893 0.02226 -2.18398 D51 0.09314 0.00005 0.01328 0.00892 0.02221 0.11534 D52 -2.16197 0.00017 0.01236 0.01041 0.02278 -2.13919 D53 -0.16673 0.00005 0.01324 0.00902 0.02226 -0.14448 D54 2.13264 0.00006 0.01316 0.00902 0.02220 2.15484 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050102 0.001800 NO RMS Displacement 0.012687 0.001200 NO Predicted change in Energy=-9.620175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745346 0.709606 -0.080229 2 6 0 -0.745299 -0.709631 -0.080438 3 6 0 -1.946570 -1.409004 -0.174110 4 6 0 -3.151364 -0.697945 -0.271390 5 6 0 -3.151409 0.697819 -0.271185 6 6 0 -1.946662 1.408928 -0.173695 7 6 0 0.597065 1.349407 0.021406 8 6 0 0.597153 -1.349375 0.021009 9 1 0 -1.951991 -2.497418 -0.173438 10 1 0 -4.091770 -1.242587 -0.347562 11 1 0 -4.091850 1.242423 -0.347196 12 1 0 -1.952154 2.497342 -0.172703 13 1 0 0.799369 2.007715 -0.849799 14 1 0 0.799500 -2.007413 -0.850390 15 16 0 1.752617 0.000039 0.123878 16 8 0 2.379273 -0.000133 1.427141 17 8 0 2.591901 0.000240 -1.054433 18 1 0 0.662764 2.029927 0.894966 19 1 0 0.662896 -2.030148 0.894368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419236 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413658 1.402354 0.000000 5 C 2.413658 2.794041 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402354 7 C 1.490551 2.460071 3.757278 4.281133 3.815919 8 C 2.460071 1.490551 2.551893 3.815919 4.281133 9 H 3.427781 2.158920 1.088428 2.164762 3.414337 10 H 3.883436 3.399156 2.158625 1.089404 2.157612 11 H 3.399156 3.883436 3.415004 2.157612 1.089404 12 H 2.158920 3.427781 3.906350 3.414337 2.164762 13 H 2.159507 3.218988 4.435167 4.823219 4.202294 14 H 3.218988 2.159507 2.890735 4.202294 4.823219 15 S 2.604796 2.604796 3.969658 4.969149 4.969149 16 O 3.541064 3.541064 4.823053 5.827511 5.827511 17 O 3.548167 3.548167 4.833079 5.838297 5.838297 18 H 2.162644 3.230980 4.447223 4.832105 4.205037 19 H 3.230980 2.162644 2.887348 4.205037 4.832105 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757278 2.698782 0.000000 9 H 3.906350 4.618844 2.802490 0.000000 10 H 3.415004 5.370265 4.704598 2.486679 0.000000 11 H 2.158625 4.704598 5.370265 4.312262 2.485011 12 H 1.088428 2.802490 4.618844 4.994760 4.312262 13 H 2.890735 1.110538 3.474083 5.321999 5.894061 14 H 4.435167 3.474083 1.110538 2.875599 4.976175 15 S 3.969658 1.779493 1.779493 4.477701 5.993599 16 O 4.823053 2.640759 2.640759 5.249584 6.824049 17 O 4.833079 2.637623 2.637623 5.259411 6.834891 18 H 2.887348 1.109293 3.491101 5.336224 5.904135 19 H 4.447223 3.491101 1.109293 2.862898 4.976895 11 12 13 14 15 11 H 0.000000 12 H 2.486679 0.000000 13 H 4.976175 2.875599 0.000000 14 H 5.894061 5.321999 4.015129 0.000000 15 S 5.993599 4.477701 2.426416 2.426416 0.000000 16 O 6.824049 5.249584 3.422280 3.422280 1.446095 17 O 6.834891 5.259411 2.699075 2.699075 1.446657 18 H 4.976895 2.862898 1.750245 4.400577 2.429569 19 H 5.904135 5.336224 4.400577 1.750245 2.429569 16 17 18 19 16 O 0.000000 17 O 2.490667 0.000000 18 H 2.711228 3.411944 0.000000 19 H 2.711228 3.411944 4.060075 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000860 0.698725 0.709618 2 6 0 0.000860 0.698725 -0.709618 3 6 0 -0.002663 1.903652 -1.408966 4 6 0 -0.002663 3.112352 -0.697882 5 6 0 -0.002663 3.112352 0.697882 6 6 0 -0.002663 1.903652 1.408966 7 6 0 0.007809 -0.647524 1.349391 8 6 0 0.007809 -0.647524 -1.349391 9 1 0 -0.003932 1.909024 -2.497380 10 1 0 -0.002589 4.055849 -1.242505 11 1 0 -0.002589 4.055849 1.242505 12 1 0 -0.003932 1.909024 2.497380 13 1 0 0.892579 -0.778991 2.007564 14 1 0 0.892579 -0.778991 -2.007564 15 16 0 -0.001429 -1.807547 0.000000 16 8 0 -1.249965 -2.537169 0.000000 17 8 0 1.240673 -2.549166 0.000000 18 1 0 -0.857516 -0.783405 2.030037 19 1 0 -0.857516 -0.783405 -2.030037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277319 0.6758076 0.5999655 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9542599482 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletropic retest\cheproductoptmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001257 Ang= -0.14 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637682962 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017569 -0.000039149 0.000089425 2 6 0.000017567 0.000039124 0.000089436 3 6 0.000004762 -0.000015510 -0.000114626 4 6 -0.000005795 -0.000005789 0.000067985 5 6 -0.000005795 0.000005769 0.000067987 6 6 0.000004761 0.000015544 -0.000114622 7 6 0.000029386 0.000020241 -0.000405191 8 6 0.000029387 -0.000020119 -0.000405197 9 1 0.000002104 -0.000000730 -0.000002124 10 1 -0.000010471 -0.000002387 0.000027001 11 1 -0.000010472 0.000002378 0.000027002 12 1 0.000002104 0.000000731 -0.000002124 13 1 0.000019753 0.000051598 0.000169760 14 1 0.000019756 -0.000051647 0.000169745 15 16 -0.000036270 0.000000035 -0.000248148 16 8 -0.000037049 -0.000000025 0.000158752 17 8 0.000058729 -0.000000004 0.000041645 18 1 -0.000050011 -0.000039943 0.000191641 19 1 -0.000050013 0.000039884 0.000191652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405197 RMS 0.000105007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127017 RMS 0.000056097 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.62D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2081D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33604 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38187257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77577 -0.68682 -0.69081 0.60187 Iteration 1 RMS(Cart)= 0.00744934 RMS(Int)= 0.00003524 Iteration 2 RMS(Cart)= 0.00003967 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05868 0.00001 0.00001 0.00001 0.00002 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05868 0.00001 0.00001 0.00001 0.00002 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R16 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73378 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.94445 0.00010 0.00225 0.00019 0.00243 1.94688 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A22 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.96209 -0.00004 -0.00153 -0.00026 -0.00181 1.96028 A25 1.94445 0.00010 0.00225 0.00019 0.00243 1.94688 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A28 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96209 -0.00004 -0.00153 -0.00026 -0.00181 1.96028 A31 1.72141 0.00002 0.00009 0.00003 0.00018 1.72159 A32 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A33 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A34 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A35 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A36 2.07448 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13936 0.00005 0.00297 -0.00077 0.00220 3.14155 D3 -3.13936 -0.00005 -0.00297 0.00077 -0.00220 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00289 0.00005 0.00067 0.00143 0.00210 -0.00079 D6 3.14026 -0.00001 -0.00079 0.00099 0.00021 3.14047 D7 3.13625 0.00011 0.00392 0.00059 0.00451 3.14076 D8 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D9 2.11588 0.00009 0.01097 0.00169 0.01267 2.12855 D10 -0.00887 -0.00002 0.00787 0.00126 0.00912 0.00025 D11 -2.14347 0.00009 0.01109 0.00172 0.01280 -2.13067 D12 -1.02336 0.00003 0.00785 0.00250 0.01036 -1.01300 D13 3.13507 -0.00007 0.00475 0.00207 0.00682 -3.14130 D14 1.00047 0.00004 0.00797 0.00253 0.01049 1.01097 D15 0.00289 -0.00005 -0.00067 -0.00143 -0.00210 0.00079 D16 -3.14026 0.00001 0.00079 -0.00099 -0.00021 -3.14047 D17 -3.13625 -0.00011 -0.00392 -0.00059 -0.00451 -3.14076 D18 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D19 -2.11588 -0.00009 -0.01097 -0.00169 -0.01267 -2.12855 D20 0.00887 0.00002 -0.00787 -0.00126 -0.00912 -0.00025 D21 2.14347 -0.00009 -0.01109 -0.00172 -0.01280 2.13067 D22 1.02336 -0.00003 -0.00785 -0.00250 -0.01036 1.01300 D23 -3.13507 0.00007 -0.00475 -0.00207 -0.00682 3.14130 D24 -1.00047 -0.00004 -0.00797 -0.00253 -0.01049 -1.01097 D25 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D26 3.13861 0.00006 -0.00007 0.00216 0.00209 3.14070 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00152 0.00172 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00072 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00072 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D34 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13861 -0.00006 0.00007 -0.00216 -0.00209 -3.14070 D36 0.00143 0.00001 0.00152 -0.00172 -0.00020 0.00123 D37 0.01229 0.00002 -0.01089 -0.00175 -0.01264 -0.00035 D38 -1.98242 0.00013 -0.00979 -0.00083 -0.01063 -1.99305 D39 2.00144 0.00012 -0.00983 -0.00086 -0.01068 1.99076 D40 -2.10450 -0.00011 -0.01445 -0.00213 -0.01658 -2.12108 D41 2.18398 -0.00001 -0.01335 -0.00121 -0.01457 2.16941 D42 -0.11534 -0.00001 -0.01339 -0.00123 -0.01462 -0.12996 D43 2.13919 -0.00012 -0.01456 -0.00219 -0.01674 2.12245 D44 0.14448 -0.00002 -0.01346 -0.00127 -0.01473 0.12975 D45 -2.15484 -0.00002 -0.01350 -0.00129 -0.01478 -2.16962 D46 -0.01229 -0.00002 0.01089 0.00175 0.01264 0.00035 D47 1.98242 -0.00013 0.00979 0.00083 0.01063 1.99305 D48 -2.00144 -0.00012 0.00983 0.00086 0.01068 -1.99076 D49 2.10450 0.00011 0.01445 0.00213 0.01658 2.12108 D50 -2.18398 0.00001 0.01335 0.00121 0.01457 -2.16941 D51 0.11534 0.00001 0.01339 0.00123 0.01462 0.12996 D52 -2.13919 0.00012 0.01456 0.00219 0.01674 -2.12245 D53 -0.14448 0.00002 0.01346 0.00127 0.01473 -0.12975 D54 2.15484 0.00002 0.01350 0.00129 0.01478 2.16962 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026017 0.001800 NO RMS Displacement 0.007449 0.001200 NO Predicted change in Energy=-4.457020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745193 0.709592 -0.081450 2 6 0 -0.745147 -0.709617 -0.081659 3 6 0 -1.946293 -1.409003 -0.177180 4 6 0 -3.151143 -0.697953 -0.273757 5 6 0 -3.151188 0.697828 -0.273551 6 6 0 -1.946385 1.408928 -0.176765 7 6 0 0.596767 1.349516 0.025196 8 6 0 0.596855 -1.349485 0.024799 9 1 0 -1.951675 -2.497417 -0.176709 10 1 0 -4.091611 -1.242588 -0.349400 11 1 0 -4.091692 1.242424 -0.349034 12 1 0 -1.951838 2.497341 -0.175974 13 1 0 0.799314 2.018344 -0.837528 14 1 0 0.799446 -2.018045 -0.838122 15 16 0 1.753144 0.000040 0.116370 16 8 0 2.389432 -0.000131 1.415065 17 8 0 2.583569 0.000241 -1.068201 18 1 0 0.660815 2.019612 0.907347 19 1 0 0.660947 -2.019836 0.906752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419208 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757332 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414352 10 H 3.883467 3.399201 2.158644 1.089417 2.157629 11 H 3.399201 3.883467 3.415016 2.157629 1.089417 12 H 2.158929 3.427766 3.906349 3.414352 2.164766 13 H 2.161015 3.224665 4.440847 4.827237 4.203368 14 H 3.224665 2.161015 2.889093 4.203368 4.827237 15 S 2.604666 2.604666 3.969561 4.969047 4.969047 16 O 3.545298 3.545298 4.828942 5.834128 5.834128 17 O 3.543658 3.543658 4.826960 5.831427 5.831427 18 H 2.161187 3.225453 4.441690 4.828166 4.203927 19 H 3.225453 2.161187 2.888897 4.203927 4.828166 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757332 2.699002 0.000000 9 H 3.906349 4.618898 2.802384 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802384 4.618898 4.994758 4.312282 13 H 2.889093 1.110246 3.482365 5.328857 5.898567 14 H 4.440847 3.482365 1.110246 2.869831 4.976206 15 S 3.969561 1.779497 1.779497 4.477597 5.993516 16 O 4.828942 2.639494 2.639494 5.255035 6.830883 17 O 4.826960 2.638834 2.638834 5.253713 6.827835 18 H 2.888897 1.109648 3.483360 5.329524 5.899738 19 H 4.441690 3.483360 1.109648 2.868408 4.976830 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976206 2.869831 0.000000 14 H 5.898567 5.328857 4.036388 0.000000 15 S 5.993516 4.477597 2.427604 2.427604 0.000000 16 O 6.830883 5.255035 3.417146 3.417146 1.446191 17 O 6.827835 5.253713 2.703611 2.703611 1.446656 18 H 4.976830 2.868408 1.750363 4.400971 2.428476 19 H 5.899738 5.329524 4.400971 1.750363 2.428476 16 17 18 19 16 O 0.000000 17 O 2.490843 0.000000 18 H 2.706520 3.417254 0.000000 19 H 2.706520 3.417254 4.039447 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000587 0.698652 0.709604 2 6 0 -0.000587 0.698652 -0.709604 3 6 0 -0.000541 1.903605 -1.408966 4 6 0 0.000475 3.112305 -0.697890 5 6 0 0.000475 3.112305 0.697890 6 6 0 -0.000541 1.903605 1.408966 7 6 0 -0.000587 -0.647552 1.349501 8 6 0 -0.000587 -0.647552 -1.349501 9 1 0 -0.001599 1.908956 -2.497379 10 1 0 0.001362 4.055821 -1.242506 11 1 0 0.001362 4.055821 1.242506 12 1 0 -0.001599 1.908956 2.497379 13 1 0 0.875562 -0.781193 2.018194 14 1 0 0.875562 -0.781193 -2.018194 15 16 0 -0.000149 -1.807490 0.000000 16 8 0 -1.244407 -2.544573 0.000000 17 8 0 1.246434 -2.541550 0.000000 18 1 0 -0.874800 -0.781235 2.019724 19 1 0 -0.874800 -0.781235 -2.019724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275503 0.6758378 0.5999867 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9540746977 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletropic retest\cheproductoptmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000121 Ang= -0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.09D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644665830 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001025 -0.000014233 0.000029101 2 6 -0.000001026 0.000014225 0.000029105 3 6 -0.000005976 -0.000002914 0.000014699 4 6 0.000002172 -0.000003715 -0.000005373 5 6 0.000002172 0.000003717 -0.000005372 6 6 -0.000005977 0.000002910 0.000014700 7 6 0.000016016 0.000012675 -0.000217131 8 6 0.000016017 -0.000012610 -0.000217135 9 1 0.000003580 -0.000000575 -0.000030449 10 1 -0.000002385 0.000000400 0.000013077 11 1 -0.000002385 -0.000000404 0.000013076 12 1 0.000003580 0.000000584 -0.000030449 13 1 -0.000029236 -0.000037793 0.000097181 14 1 -0.000029239 0.000037762 0.000097192 15 16 0.000016983 0.000000043 -0.000291428 16 8 0.000048104 -0.000000024 0.000173823 17 8 -0.000057649 -0.000000021 0.000131369 18 1 0.000013135 0.000027369 0.000092010 19 1 0.000013137 -0.000027395 0.000092002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291428 RMS 0.000070167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177259 RMS 0.000030823 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.98D-06 DEPred=-4.46D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1397D-01 Trust test= 1.57D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32577 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97479 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.10855066D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48320 -0.71765 0.09023 0.42633 -0.28211 Iteration 1 RMS(Cart)= 0.00077332 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000428 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R16 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R19 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73357 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A22 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A28 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D6 3.14047 0.00001 0.00083 0.00027 0.00110 3.14157 D7 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D10 0.00025 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D11 -2.13067 0.00003 0.00081 0.00020 0.00100 -2.12966 D12 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D13 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D14 1.01097 0.00002 0.00039 0.00051 0.00091 1.01187 D15 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D16 -3.14047 -0.00001 -0.00083 -0.00027 -0.00110 -3.14157 D17 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D20 -0.00025 0.00001 0.00007 0.00016 0.00023 -0.00002 D21 2.13067 -0.00003 -0.00081 -0.00020 -0.00100 2.12966 D22 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D23 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D24 -1.01097 -0.00002 -0.00039 -0.00051 -0.00091 -1.01187 D25 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D26 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 -1.99305 0.00003 0.00092 0.00008 0.00100 -1.99206 D39 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D40 -2.12108 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D41 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D42 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 D43 2.12245 -0.00002 -0.00085 0.00009 -0.00075 2.12169 D44 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D45 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 1.99305 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D48 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D49 2.12108 0.00002 0.00078 -0.00006 0.00072 2.12180 D50 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D51 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D52 -2.12245 0.00002 0.00085 -0.00009 0.00075 -2.12169 D53 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D54 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-3.202708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745144 0.709582 -0.082054 2 6 0 -0.745098 -0.709606 -0.082263 3 6 0 -1.946257 -1.409004 -0.177660 4 6 0 -3.151191 -0.697956 -0.273171 5 6 0 -3.151236 0.697831 -0.272965 6 6 0 -1.946349 1.408930 -0.177245 7 6 0 0.596817 1.349521 0.024581 8 6 0 0.596905 -1.349489 0.024183 9 1 0 -1.951540 -2.497419 -0.178221 10 1 0 -4.091735 -1.242582 -0.347963 11 1 0 -4.091816 1.242418 -0.347597 12 1 0 -1.951703 2.497344 -0.177486 13 1 0 0.799399 2.019061 -0.837211 14 1 0 0.799530 -2.018763 -0.837805 15 16 0 1.753181 0.000040 0.116140 16 8 0 2.388076 -0.000131 1.415685 17 8 0 2.584807 0.000241 -1.067447 18 1 0 0.660673 2.018851 0.907647 19 1 0 0.660805 -2.019075 0.907052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828055 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889108 1.109959 3.482834 5.329215 5.899226 14 H 4.441314 3.482834 1.109959 2.869242 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828055 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829502 5.254451 3.417100 3.417100 1.446344 17 O 6.829237 5.254282 2.704871 2.704871 1.446540 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705238 3.417319 4.037926 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 0.698654 0.709594 2 6 0 0.000007 0.698654 -0.709594 3 6 0 0.000007 1.903610 -1.408967 4 6 0 0.000032 3.112308 -0.697893 5 6 0 0.000032 3.112308 0.697893 6 6 0 0.000007 1.903610 1.408967 7 6 0 -0.000068 -0.647551 1.349505 8 6 0 -0.000068 -0.647551 -1.349505 9 1 0 -0.000014 1.908943 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 1 0 0.000125 4.055833 1.242500 12 1 0 -0.000014 1.908943 2.497382 13 1 0 0.875145 -0.781357 2.018912 14 1 0 0.875145 -0.781357 -2.018912 15 16 0 -0.000090 -1.807506 0.000000 16 8 0 -1.245354 -2.543188 0.000000 17 8 0 1.245558 -2.542922 0.000000 18 1 0 -0.875218 -0.781059 2.018963 19 1 0 -0.875218 -0.781059 -2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535906837 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletropic retest\cheproductoptmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.12D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645179207 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001261 0.000000216 -0.000001910 2 6 0.000001261 -0.000000215 -0.000001910 3 6 -0.000004674 -0.000000192 0.000000160 4 6 0.000003425 -0.000004511 -0.000005012 5 6 0.000003425 0.000004512 -0.000005010 6 6 -0.000004674 0.000000191 0.000000160 7 6 0.000000644 -0.000001482 -0.000010046 8 6 0.000000644 0.000001485 -0.000010045 9 1 0.000000342 0.000000325 -0.000000810 10 1 0.000000235 0.000000488 0.000003351 11 1 0.000000235 -0.000000489 0.000003351 12 1 0.000000342 -0.000000324 -0.000000810 13 1 -0.000008884 -0.000005525 0.000007021 14 1 -0.000008884 0.000005522 0.000007022 15 16 0.000007301 0.000000022 -0.000146319 16 8 0.000031493 -0.000000009 0.000070524 17 8 -0.000039722 -0.000000012 0.000070912 18 1 0.000008114 0.000006193 0.000009687 19 1 0.000008114 -0.000006196 0.000009686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146319 RMS 0.000024832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080858 RMS 0.000011065 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.13D-07 DEPred=-3.20D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09344 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92309 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61799121D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18753 -0.20166 -0.00437 0.03175 -0.01324 Iteration 1 RMS(Cart)= 0.00008276 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 9.89D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A19 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D11 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D14 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D21 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D24 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D38 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D39 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D42 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D45 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D46 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D47 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D48 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D51 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D54 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.416042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2716 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2716 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0057 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0057 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1164 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4517 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4296 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4517 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4296 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745144 0.709582 -0.082054 2 6 0 -0.745098 -0.709606 -0.082263 3 6 0 -1.946257 -1.409004 -0.177660 4 6 0 -3.151191 -0.697956 -0.273171 5 6 0 -3.151236 0.697831 -0.272965 6 6 0 -1.946349 1.408930 -0.177245 7 6 0 0.596817 1.349521 0.024581 8 6 0 0.596905 -1.349489 0.024183 9 1 0 -1.951540 -2.497419 -0.178221 10 1 0 -4.091735 -1.242582 -0.347963 11 1 0 -4.091816 1.242418 -0.347597 12 1 0 -1.951703 2.497344 -0.177486 13 1 0 0.799399 2.019061 -0.837211 14 1 0 0.799530 -2.018763 -0.837805 15 16 0 1.753181 0.000040 0.116140 16 8 0 2.388076 -0.000131 1.415685 17 8 0 2.584807 0.000241 -1.067447 18 1 0 0.660673 2.018851 0.907647 19 1 0 0.660805 -2.019075 0.907052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828055 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889108 1.109959 3.482834 5.329215 5.899226 14 H 4.441314 3.482834 1.109959 2.869242 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828055 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829502 5.254451 3.417100 3.417100 1.446344 17 O 6.829237 5.254282 2.704871 2.704871 1.446540 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705238 3.417319 4.037926 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 0.698654 0.709594 2 6 0 0.000007 0.698654 -0.709594 3 6 0 0.000007 1.903610 -1.408967 4 6 0 0.000032 3.112308 -0.697893 5 6 0 0.000032 3.112308 0.697893 6 6 0 0.000007 1.903610 1.408967 7 6 0 -0.000068 -0.647551 1.349505 8 6 0 -0.000068 -0.647551 -1.349505 9 1 0 -0.000014 1.908943 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 1 0 0.000125 4.055833 1.242500 12 1 0 -0.000014 1.908943 2.497382 13 1 0 0.875145 -0.781357 2.018912 14 1 0 0.875145 -0.781357 -2.018912 15 16 0 -0.000090 -1.807506 0.000000 16 8 0 -1.245354 -2.543188 0.000000 17 8 0 1.245558 -2.542922 0.000000 18 1 0 -0.875218 -0.781059 2.018963 19 1 0 -0.875218 -0.781059 -2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772887 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924115 17 O -0.924259 18 H 0.227113 19 H 0.227113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924115 17 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535906837D+02 E-N=-6.097491896410D+02 KE=-3.445633117039D+01 Symmetry A' KE=-2.210929877814D+01 Symmetry A" KE=-1.234703239225D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|ZH3615|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7451441073,0.7095816037,-0.0820537627|C,-0.745 0979196,-0.7096060606,-0.0822626825|C,-1.9462571477,-1.409004156,-0.17 76602276|C,-3.1511905215,-0.6979555871,-0.2731709717|C,-3.1512359477,0 .6978307247,-0.2729654969|C,-1.946348858,1.4089295705,-0.1772453973|C, 0.5968168004,1.3495205326,0.0245805663|C,0.5969046402,-1.349489007,0.0 241832429|H,-1.9515403839,-2.4974189408,-0.1782209973|H,-4.0917349384, -1.2425823544,-0.3479629358|H,-4.0918158133,1.2424182672,-0.3475971169 |H,-1.9517029395,2.497344127,-0.1774857142|H,0.7993987701,2.0190613109 ,-0.8372107982|H,0.7995301819,-2.0187628387,-0.8378052095|S,1.75318082 84,0.0000398877,0.1161396627|O,2.3880764016,-0.0001307565,1.4156846751 |O,2.5848071031,0.0002411899,-1.0674466986|H,0.6606732328,2.018850678, 0.90764688|H,0.660804648,-2.0190749594,0.9070524536||Version=EM64W-G09 RevD.01|State=1-A'|HF=-0.1016452|RMSD=4.133e-009|RMSF=2.483e-005|Dipol e=-1.9680265,-0.0000412,-0.1553455|PG=CS [SG(O2S1),X(C8H8)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:15:06 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletropic retest\cheproductoptmin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7451441073,0.7095816037,-0.0820537627 C,0,-0.7450979196,-0.7096060606,-0.0822626825 C,0,-1.9462571477,-1.409004156,-0.1776602276 C,0,-3.1511905215,-0.6979555871,-0.2731709717 C,0,-3.1512359477,0.6978307247,-0.2729654969 C,0,-1.946348858,1.4089295705,-0.1772453973 C,0,0.5968168004,1.3495205326,0.0245805663 C,0,0.5969046402,-1.349489007,0.0241832429 H,0,-1.9515403839,-2.4974189408,-0.1782209973 H,0,-4.0917349384,-1.2425823544,-0.3479629358 H,0,-4.0918158133,1.2424182672,-0.3475971169 H,0,-1.9517029395,2.497344127,-0.1774857142 H,0,0.7993987701,2.0190613109,-0.8372107982 H,0,0.7995301819,-2.0187628387,-0.8378052095 S,0,1.7531808284,0.0000398877,0.1161396627 O,0,2.3880764016,-0.0001307565,1.4156846751 O,0,2.5848071031,0.0002411899,-1.0674466986 H,0,0.6606732328,2.018850678,0.90764688 H,0,0.660804648,-2.0190749594,0.9070524536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5769 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2587 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2716 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2716 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0206 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9912 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0206 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9912 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.976 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0057 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0057 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1164 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.2954 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4517 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.4296 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.3176 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1365 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1164 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2954 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4517 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.4296 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.3176 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745144 0.709582 -0.082054 2 6 0 -0.745098 -0.709606 -0.082263 3 6 0 -1.946257 -1.409004 -0.177660 4 6 0 -3.151191 -0.697956 -0.273171 5 6 0 -3.151236 0.697831 -0.272965 6 6 0 -1.946349 1.408930 -0.177245 7 6 0 0.596817 1.349521 0.024581 8 6 0 0.596905 -1.349489 0.024183 9 1 0 -1.951540 -2.497419 -0.178221 10 1 0 -4.091735 -1.242582 -0.347963 11 1 0 -4.091816 1.242418 -0.347597 12 1 0 -1.951703 2.497344 -0.177486 13 1 0 0.799399 2.019061 -0.837211 14 1 0 0.799530 -2.018763 -0.837805 15 16 0 1.753181 0.000040 0.116140 16 8 0 2.388076 -0.000131 1.415685 17 8 0 2.584807 0.000241 -1.067447 18 1 0 0.660673 2.018851 0.907647 19 1 0 0.660805 -2.019075 0.907052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544571 3.544571 4.828055 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889108 1.109959 3.482834 5.329215 5.899226 14 H 4.441314 3.482834 1.109959 2.869242 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828055 2.639193 2.639193 5.254451 6.829502 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869242 0.000000 14 H 5.899226 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829502 5.254451 3.417100 3.417100 1.446344 17 O 6.829237 5.254282 2.704871 2.704871 1.446540 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705238 3.417319 4.037926 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 0.698654 0.709594 2 6 0 0.000007 0.698654 -0.709594 3 6 0 0.000007 1.903610 -1.408967 4 6 0 0.000032 3.112308 -0.697893 5 6 0 0.000032 3.112308 0.697893 6 6 0 0.000007 1.903610 1.408967 7 6 0 -0.000068 -0.647551 1.349505 8 6 0 -0.000068 -0.647551 -1.349505 9 1 0 -0.000014 1.908943 -2.497382 10 1 0 0.000125 4.055833 -1.242500 11 1 0 0.000125 4.055833 1.242500 12 1 0 -0.000014 1.908943 2.497382 13 1 0 0.875145 -0.781357 2.018912 14 1 0 0.875145 -0.781357 -2.018912 15 16 0 -0.000090 -1.807506 0.000000 16 8 0 -1.245354 -2.543188 0.000000 17 8 0 1.245558 -2.542922 0.000000 18 1 0 -0.875218 -0.781059 2.018963 19 1 0 -0.875218 -0.781059 -2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535906837 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\cheletropic retest\cheproductoptmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645179206 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772887 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924115 17 O -0.924259 18 H 0.227113 19 H 0.227113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924115 17 O -0.924259 APT charges: 1 1 C 0.143811 2 C 0.143811 3 C -0.190015 4 C -0.187213 5 C -0.187213 6 C -0.190015 7 C -1.157966 8 C -1.157966 9 H 0.187672 10 H 0.190203 11 H 0.190203 12 H 0.187672 13 H 0.270518 14 H 0.270518 15 S 3.458279 16 O -1.256604 17 O -1.256594 18 H 0.270492 19 H 0.270492 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143811 2 C 0.143811 3 C -0.002342 4 C 0.002990 5 C 0.002990 6 C -0.002342 7 C -0.616956 8 C -0.616956 15 S 3.458279 16 O -1.256604 17 O -1.256594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535906837D+02 E-N=-6.097491896508D+02 KE=-3.445633116691D+01 Symmetry A' KE=-2.210929877581D+01 Symmetry A" KE=-1.234703239110D+01 Exact polarizability: 44.201 0.001 112.244 0.000 0.000 85.578 Approx polarizability: 34.355 0.001 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8261 -0.9790 -0.0871 -0.0094 0.4711 1.7044 Low frequencies --- 51.5819 127.8420 230.4198 Diagonal vibrational polarizability: 100.3593265 45.6475889 41.5357787 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 -- 51.5818 127.8420 230.4198 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 2 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 3 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 4 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 5 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 6 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 7 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 8 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 9 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 10 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 11 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 12 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 13 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 14 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 16 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 17 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 18 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 19 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 4 5 6 A" A' A" Frequencies -- 263.4051 298.7352 299.2856 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.8228 19.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 2 6 0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 3 6 -0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 4 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 5 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 6 6 0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 7 6 -0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 8 6 0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 9 1 -0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 10 1 -0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 11 1 0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 12 1 0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 13 1 -0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 14 1 0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 15 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 17 8 0.00 0.00 -0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 18 1 -0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 19 1 0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 7 8 9 A' A' A" Frequencies -- 324.9287 403.9903 450.0195 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.3908 14.1432 154.1439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 -0.18 2 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 -0.18 3 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 -0.08 4 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.05 5 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.05 6 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 -0.08 7 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 8 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.13 9 1 0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 -0.08 10 1 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 0.15 11 1 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 0.15 12 1 0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 -0.08 13 1 -0.36 0.01 0.30 -0.12 -0.13 0.12 0.00 0.30 0.17 14 1 -0.36 0.01 -0.30 -0.12 -0.13 -0.12 0.00 -0.30 0.17 15 16 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.27 16 8 0.02 0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 17 8 0.02 -0.17 0.00 -0.01 0.02 0.00 0.00 0.00 -0.23 18 1 -0.36 -0.01 -0.30 -0.12 0.13 -0.12 0.00 0.30 0.17 19 1 -0.36 -0.01 0.30 -0.12 0.13 0.12 0.00 -0.30 0.17 10 11 12 A" A' A" Frequencies -- 454.9639 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0195 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 2 6 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 3 6 -0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 4 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 5 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 6 6 0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 7 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 8 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 9 1 -0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 10 1 0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 11 1 -0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 12 1 0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 13 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 14 1 0.13 0.10 0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 15 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 17 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 18 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 19 1 0.13 -0.10 -0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 13 14 15 A' A" A' Frequencies -- 586.9466 637.9519 796.5454 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 18.4446 0.0000 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.31 0.10 0.00 0.00 0.05 0.00 0.00 4 6 0.00 0.20 0.02 -0.08 0.00 0.00 0.06 0.00 0.00 5 6 0.00 0.20 -0.02 0.08 0.00 0.00 0.06 0.00 0.00 6 6 0.00 0.00 -0.31 -0.10 0.00 0.00 0.05 0.00 0.00 7 6 0.00 -0.11 0.20 0.06 0.00 0.00 -0.04 0.00 0.00 8 6 0.00 -0.11 -0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 0.01 0.29 0.41 0.00 0.00 -0.39 0.00 0.00 10 1 0.00 0.08 -0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 11 1 0.00 0.08 0.17 0.23 0.00 0.00 -0.56 0.00 0.00 12 1 0.00 0.01 -0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 13 1 -0.02 -0.16 0.21 -0.15 -0.18 0.22 0.06 0.06 -0.09 14 1 -0.02 -0.16 -0.21 0.15 0.18 0.22 0.06 0.06 0.09 15 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 17 8 -0.09 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 18 1 0.02 -0.16 0.21 -0.15 0.18 -0.22 0.06 -0.06 0.09 19 1 0.02 -0.16 -0.21 0.15 -0.18 -0.22 0.06 -0.06 -0.09 16 17 18 A' A" A" Frequencies -- 797.9095 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 40.0750 15.4580 198.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 2 6 0.00 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 3 6 0.00 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 4 6 0.00 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 5 6 0.00 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 6 6 0.00 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 7 6 0.00 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 8 6 0.00 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 9 1 0.00 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 10 1 0.00 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 11 1 0.00 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 12 1 0.00 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 13 1 -0.02 0.26 0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 14 1 -0.02 0.26 -0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 15 16 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 16 8 -0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 17 8 0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 18 1 0.02 0.26 0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 19 1 0.02 0.26 -0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 19 20 21 A" A' A' Frequencies -- 874.6258 885.0648 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9400 60.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 2 6 -0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 4 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 5 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 6 6 0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 7 6 -0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 8 6 0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 9 1 0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 10 1 0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 11 1 -0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 12 1 -0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 13 1 0.16 -0.07 -0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 14 1 -0.16 0.07 -0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 15 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 18 1 0.16 0.07 0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 19 1 -0.16 -0.07 0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 22 23 24 A" A' A" Frequencies -- 913.2306 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.8419 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 2 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 3 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 4 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 5 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 6 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 7 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 9 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 10 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 11 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 12 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 13 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 14 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 18 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 19 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 25 26 27 A' A' A" Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4255 94.1961 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.06 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 -0.03 0.05 -0.06 0.00 0.00 0.08 0.00 0.00 3 6 0.00 0.08 -0.04 0.03 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.08 0.04 0.03 0.00 0.00 0.02 0.00 0.00 7 6 0.00 -0.03 0.03 0.04 0.00 0.00 0.04 0.00 0.00 8 6 0.00 -0.03 -0.03 0.04 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 -0.03 -0.04 -0.16 0.00 0.00 0.08 0.00 0.00 10 1 0.00 0.10 0.14 0.02 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.10 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.03 0.04 -0.16 0.00 0.00 -0.08 0.00 0.00 13 1 0.05 0.12 -0.07 -0.05 -0.48 0.00 -0.04 -0.49 -0.02 14 1 0.05 0.12 0.07 -0.05 -0.48 0.00 0.04 0.49 -0.02 15 16 0.00 -0.35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.50 0.32 0.00 0.03 0.02 0.00 0.00 0.00 0.00 17 8 -0.50 0.32 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 18 1 -0.05 0.10 -0.07 -0.05 0.48 0.00 -0.04 0.49 0.02 19 1 -0.05 0.10 0.07 -0.05 0.48 0.00 0.04 -0.49 0.02 28 29 30 A' A' A" Frequencies -- 1076.2886 1136.9221 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3528 16.4512 9.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 2 6 0.00 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 3 6 0.00 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 4 6 0.00 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 5 6 0.00 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 6 6 0.00 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 7 6 0.00 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 8 6 0.00 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 9 1 0.00 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 10 1 0.00 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 11 1 0.00 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 12 1 0.00 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 13 1 0.01 0.00 -0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 14 1 0.01 0.00 0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 15 16 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 19 1 -0.01 0.00 0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 31 32 33 A' A" A' Frequencies -- 1185.7187 1204.2266 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4211 128.8478 29.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 7 6 -0.07 0.00 0.00 0.00 0.04 0.06 0.00 -0.05 -0.06 8 6 -0.07 0.00 0.00 0.00 -0.04 0.06 0.00 -0.05 0.06 9 1 0.01 0.00 0.00 0.00 0.24 -0.01 0.00 0.11 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 11 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 12 1 0.01 0.00 0.00 0.00 -0.24 -0.01 0.00 0.11 0.01 13 1 0.09 -0.33 -0.26 0.26 -0.18 -0.34 -0.27 0.19 0.35 14 1 0.09 -0.33 0.26 -0.26 0.18 -0.34 -0.27 0.19 -0.35 15 16 0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.33 0.26 -0.26 -0.18 -0.34 0.27 0.19 0.34 19 1 0.10 0.33 -0.26 0.26 0.18 -0.34 0.27 0.19 -0.34 34 35 36 A" A' A' Frequencies -- 1219.2356 1232.4375 1246.4579 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1697 116.1412 286.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 2 6 0.00 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 3 6 0.00 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 4 6 0.00 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 5 6 0.00 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 6 6 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 7 6 0.00 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 8 6 0.00 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 9 1 0.00 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 10 1 0.00 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.26 11 1 0.00 0.15 -0.22 0.00 0.25 -0.44 0.00 0.21 -0.26 12 1 0.00 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 13 1 0.18 0.39 -0.14 -0.16 -0.14 0.16 0.15 0.39 -0.09 14 1 -0.18 -0.39 -0.14 -0.16 -0.14 -0.16 0.15 0.39 0.09 15 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.18 0.39 -0.14 0.16 -0.14 0.16 -0.15 0.39 -0.09 19 1 0.18 -0.39 -0.14 0.16 -0.14 -0.16 -0.15 0.39 0.09 37 38 39 A" A" A' Frequencies -- 1256.0960 1288.6221 1374.3367 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8034 0.9969 56.1116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 2 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 3 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 4 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 5 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 6 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 7 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 8 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 9 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 10 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 11 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 12 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 13 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 14 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 15 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 19 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 40 41 42 A" A' A' Frequencies -- 1498.3637 1519.2198 1642.0486 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9077 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 2 6 0.00 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 3 6 0.00 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 4 6 0.00 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 5 6 0.00 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 6 6 0.00 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 7 6 0.00 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 8 6 0.00 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 9 1 0.00 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 10 1 0.00 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 11 1 0.00 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 12 1 0.00 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 13 1 -0.01 0.05 0.03 0.02 0.13 -0.02 -0.02 -0.09 -0.02 14 1 0.01 -0.05 0.03 0.02 0.13 0.02 -0.02 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 0.03 -0.02 0.13 -0.02 0.02 -0.09 -0.02 19 1 -0.01 -0.05 0.03 -0.02 0.13 0.02 0.02 -0.09 0.02 43 44 45 A" A" A' Frequencies -- 1660.0085 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.9065 0.0004 325.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.05 0.01 -0.06 0.00 0.00 0.06 0.00 0.00 8 6 0.00 0.05 0.01 0.06 0.00 0.00 0.06 0.00 0.00 9 1 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.03 0.02 0.38 -0.07 0.32 -0.38 0.07 -0.32 14 1 0.03 -0.03 0.02 -0.38 0.07 0.32 -0.38 0.07 0.32 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.03 0.02 0.38 0.07 -0.32 -0.38 -0.07 0.32 19 1 -0.03 -0.03 0.02 -0.38 -0.07 -0.32 -0.38 -0.07 -0.32 46 47 48 A" A' A" Frequencies -- 2740.0805 2745.4390 2747.2008 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3687 24.6340 4.0824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 6 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 7 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 8 6 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.01 9 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 10 1 0.00 0.06 -0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 11 1 0.00 -0.06 -0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 12 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 13 1 -0.39 0.06 -0.29 0.38 -0.06 0.29 0.06 -0.01 0.05 14 1 0.39 -0.06 -0.29 0.38 -0.06 -0.29 -0.06 0.01 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 0.06 -0.29 -0.38 -0.06 0.29 -0.06 -0.01 0.05 19 1 -0.39 -0.06 -0.29 -0.38 -0.06 -0.29 0.06 0.01 0.05 49 50 51 A' A" A' Frequencies -- 2753.8327 2758.3002 2767.5534 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8887 329.5422 80.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 5 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 10 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 11 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 12 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 13 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 14 1 -0.06 0.01 0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 19 1 0.06 0.01 0.05 0.05 0.01 0.04 0.08 0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 714.036762670.391963007.97329 X 0.00001 0.00000 1.00000 Y 1.00000 0.00000 -0.00001 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752527 -107.651672 Total V=0 0.786101D+16 15.895478 36.600691 Vib (Bot) 0.240895D-60 -60.618172 -139.578500 Vib (Bot) 1 0.400705D+01 0.602824 1.388055 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107111D+03 2.029833 4.673863 Vib (V=0) 1 0.453812D+01 0.656876 1.512513 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001264 0.000000212 -0.000001910 2 6 0.000001264 -0.000000211 -0.000001910 3 6 -0.000004679 -0.000000192 0.000000159 4 6 0.000003428 -0.000004515 -0.000005012 5 6 0.000003428 0.000004517 -0.000005010 6 6 -0.000004679 0.000000191 0.000000159 7 6 0.000000645 -0.000001483 -0.000010045 8 6 0.000000645 0.000001486 -0.000010045 9 1 0.000000342 0.000000325 -0.000000810 10 1 0.000000235 0.000000488 0.000003351 11 1 0.000000235 -0.000000489 0.000003351 12 1 0.000000342 -0.000000324 -0.000000810 13 1 -0.000008884 -0.000005525 0.000007021 14 1 -0.000008884 0.000005522 0.000007022 15 16 0.000007300 0.000000022 -0.000146320 16 8 0.000031493 -0.000000009 0.000070523 17 8 -0.000039723 -0.000000012 0.000070913 18 1 0.000008114 0.000006194 0.000009687 19 1 0.000008114 -0.000006196 0.000009686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146320 RMS 0.000024832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080859 RMS 0.000011065 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A25 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 2.12966 0.00000 0.00000 -0.00007 -0.00007 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D39 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D42 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D45 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D48 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D51 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D54 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.238981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2716 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2716 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0032 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9987 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0057 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0057 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1164 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4517 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4296 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4517 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4296 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|ZH3615|21-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7451441073,0.7095816037,-0.0820537627|C,- 0.7450979196,-0.7096060606,-0.0822626825|C,-1.9462571477,-1.409004156, -0.1776602276|C,-3.1511905215,-0.6979555871,-0.2731709717|C,-3.1512359 477,0.6978307247,-0.2729654969|C,-1.946348858,1.4089295705,-0.17724539 73|C,0.5968168004,1.3495205326,0.0245805663|C,0.5969046402,-1.34948900 7,0.0241832429|H,-1.9515403839,-2.4974189408,-0.1782209973|H,-4.091734 9384,-1.2425823544,-0.3479629358|H,-4.0918158133,1.2424182672,-0.34759 71169|H,-1.9517029395,2.497344127,-0.1774857142|H,0.7993987701,2.01906 13109,-0.8372107982|H,0.7995301819,-2.0187628387,-0.8378052095|S,1.753 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:15:18 2017.