Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5872. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\CHEP.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 0.6987 -0.70986 -0.00012 C 0.69872 0.70989 -0.00008 C 1.90352 1.40887 -0.00019 C 3.11262 0.69771 -0.00035 C 3.1126 -0.69776 -0.0004 C 1.90348 -1.40888 -0.00028 C -0.64748 -1.34977 0.00003 C -0.64744 1.34983 0.00009 H 1.90918 2.49738 -0.00016 H 4.05593 1.24279 -0.00044 H 4.05589 -1.24287 -0.00052 H 1.90911 -2.49739 -0.00031 H -0.78222 -2.01933 -0.87497 H -0.7822 2.01939 -0.87489 S -1.8074 -0.00001 0.00023 O -2.54341 0.00004 -1.24497 O -2.54305 -0.00003 1.24564 H -0.78199 2.01939 0.8751 H -0.782 -2.01939 0.87501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,7) 1.4905 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,8) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4027 estimate D2E/DX2 ! ! R7 R(3,9) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7798 estimate D2E/DX2 ! ! R18 R(8,18) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4465 estimate D2E/DX2 ! ! R20 R(15,17) 1.4465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1221 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.4249 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.453 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1214 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.4252 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4534 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4163 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4188 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1649 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4621 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5159 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0219 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.462 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.022 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5159 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.416 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4192 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1648 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6245 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.2499 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6242 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2388 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.051 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2385 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6259 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.2475 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6267 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2364 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0536 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.2368 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.6525 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.364 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3637 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3624 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3626 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8436 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9997 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9997 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 122.0086 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -0.0007 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -122.0094 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -57.9917 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 179.9991 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 57.9903 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0002 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9999 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.9997 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0003 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -122.0042 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0015 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 122.0082 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 57.9957 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.9986 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -57.992 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9999 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0001 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -180.0 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -180.0 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0014 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 114.1401 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -114.1376 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -121.6092 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -7.4704 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 124.2519 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 121.6113 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -124.2499 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 7.4724 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.0017 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -114.1417 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 114.1381 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 121.6077 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 7.4676 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -124.2525 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -121.6122 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 124.2478 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -7.4724 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 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 0.000036 -1.244971 17 8 0 -2.543049 -0.000032 1.245636 18 1 0 -0.781993 2.019393 0.875099 19 1 0 -0.781997 -2.019390 0.875012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794326 2.428936 1.395463 0.000000 6 C 1.392879 2.437336 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883789 3.399244 2.158809 1.089478 2.157687 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161763 2.889797 4.204909 4.828773 15 S 2.604691 2.604724 3.969365 4.969242 4.969224 16 O 3.544700 3.544722 4.827987 5.833219 5.833204 17 O 3.544674 3.544694 4.827947 5.833172 5.833159 18 H 3.226029 2.161770 2.889786 4.204910 4.828791 19 H 2.161760 3.226028 4.441952 4.828758 4.204868 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757347 2.699603 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415323 5.370614 4.704588 2.486467 0.000000 11 H 2.158809 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619204 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441939 3.483511 1.109982 2.870049 4.977478 15 S 3.969318 1.779674 1.779774 4.477717 5.993597 16 O 4.827949 2.639418 2.639477 5.254699 6.829685 17 O 4.827913 2.639413 2.639482 5.254660 6.829633 18 H 4.441968 3.483547 1.109979 2.870014 4.977470 19 H 2.889745 1.109993 3.483571 5.330065 5.900324 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900339 5.330037 4.038716 0.000000 15 S 5.993570 4.477643 2.427877 2.427930 0.000000 16 O 6.829660 5.254637 2.704907 2.704920 1.446454 17 O 6.829613 5.254605 3.416876 3.416913 1.446454 18 H 5.900358 5.330074 4.401592 1.749993 2.427933 19 H 4.977422 2.869968 1.749981 4.401578 2.427875 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.416882 2.704939 0.000000 19 H 3.416867 2.704898 4.038783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 0.000036 -1.244971 17 8 0 -2.543049 -0.000032 1.245636 18 1 0 -0.781993 2.019393 0.875099 19 1 0 -0.781997 -2.019390 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273637 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419004550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644420015 A.U. after 20 cycles NFock= 19 Conv=0.35D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 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 4.796996 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796966 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842469 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 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772901 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555936 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924138 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772902 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 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796996 8 C -0.796966 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227099 15 S 2.444064 16 O -0.924138 17 O -0.924137 18 H 0.227098 19 H 0.227113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342770 8 C -0.342769 15 S 2.444064 16 O -0.924138 17 O -0.924137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419004550D+02 E-N=-6.097276843468D+02 KE=-3.445552842760D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109699 0.000240463 0.000000061 2 6 -0.000106107 -0.000240417 0.000000132 3 6 0.000197110 0.000046174 -0.000000143 4 6 -0.000121999 0.000150893 0.000000112 5 6 -0.000122535 -0.000150777 0.000000030 6 6 0.000198060 -0.000045552 -0.000000190 7 6 -0.000156336 0.000077132 0.000000421 8 6 -0.000183232 -0.000109387 -0.000001185 9 1 -0.000000221 -0.000045061 -0.000000008 10 1 -0.000024831 -0.000034425 -0.000000024 11 1 -0.000024467 0.000034238 0.000000006 12 1 -0.000000314 0.000044669 0.000000069 13 1 0.000084715 0.000041153 0.000001952 14 1 0.000084920 -0.000039621 0.000002006 15 16 0.000023461 0.000029674 0.000000800 16 8 0.000045750 -0.000000519 -0.000007998 17 8 0.000045980 -0.000000191 0.000007223 18 1 0.000085179 -0.000039494 -0.000001006 19 1 0.000084567 0.000041048 -0.000002257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240463 RMS 0.000085963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247940 RMS 0.000046620 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 --- 0.00699 0.01194 0.01426 0.01623 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03175 0.04765 0.05816 0.05992 0.06467 Eigenvalues --- 0.08106 0.08572 0.08611 0.09202 0.09340 Eigenvalues --- 0.10599 0.13501 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24061 Eigenvalues --- 0.24653 0.27382 0.27459 0.32154 0.32601 Eigenvalues --- 0.32601 0.32602 0.32602 0.33081 0.34873 Eigenvalues --- 0.34873 0.34983 0.34984 0.38683 0.41765 Eigenvalues --- 0.44082 0.45683 0.46126 0.46702 0.97540 Eigenvalues --- 0.97541 RFO step: Lambda=-1.06314930D-06 EMin= 6.98918453D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033632 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 0.00000 -0.00063 -0.00063 2.68229 R2 2.63216 0.00008 0.00000 0.00016 0.00016 2.63233 R3 2.81671 -0.00009 0.00000 -0.00028 -0.00028 2.81643 R4 2.63216 0.00008 0.00000 0.00016 0.00016 2.63233 R5 2.81669 -0.00008 0.00000 -0.00027 -0.00027 2.81642 R6 2.65079 -0.00016 0.00000 -0.00035 -0.00035 2.65043 R7 2.05702 -0.00005 0.00000 -0.00013 -0.00013 2.05689 R8 2.63704 0.00005 0.00000 0.00011 0.00011 2.63715 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65079 -0.00016 0.00000 -0.00035 -0.00035 2.65043 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05702 -0.00004 0.00000 -0.00013 -0.00013 2.05689 R13 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R14 3.36310 -0.00009 0.00000 -0.00029 -0.00029 3.36281 R15 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R16 2.09756 -0.00004 0.00000 -0.00011 -0.00011 2.09745 R17 3.36329 -0.00013 0.00000 -0.00042 -0.00042 3.36287 R18 2.09756 -0.00003 0.00000 -0.00011 -0.00011 2.09745 R19 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 A1 2.09653 0.00002 0.00000 0.00010 0.00010 2.09662 A2 2.01454 0.00000 0.00000 -0.00005 -0.00005 2.01449 A3 2.17211 -0.00002 0.00000 -0.00004 -0.00004 2.17207 A4 2.09651 0.00002 0.00000 0.00010 0.00010 2.09661 A5 2.01455 0.00000 0.00000 -0.00005 -0.00005 2.01450 A6 2.17212 -0.00002 0.00000 -0.00005 -0.00005 2.17207 A7 2.08421 -0.00003 0.00000 -0.00015 -0.00015 2.08406 A8 2.10170 0.00002 0.00000 0.00007 0.00007 2.10178 A9 2.09727 0.00002 0.00000 0.00007 0.00007 2.09735 A10 2.10246 0.00001 0.00000 0.00005 0.00005 2.10251 A11 2.08595 0.00001 0.00000 0.00009 0.00009 2.08603 A12 2.09478 -0.00002 0.00000 -0.00014 -0.00014 2.09464 A13 2.10246 0.00001 0.00000 0.00005 0.00005 2.10251 A14 2.09478 -0.00002 0.00000 -0.00014 -0.00014 2.09464 A15 2.08595 0.00001 0.00000 0.00009 0.00009 2.08603 A16 2.08420 -0.00003 0.00000 -0.00015 -0.00015 2.08405 A17 2.10171 0.00002 0.00000 0.00007 0.00007 2.10178 A18 2.09727 0.00002 0.00000 0.00007 0.00007 2.09735 A19 1.94822 -0.00006 0.00000 -0.00070 -0.00070 1.94752 A20 1.83696 0.00004 0.00000 0.00017 0.00017 1.83713 A21 1.94821 -0.00006 0.00000 -0.00069 -0.00069 1.94752 A22 1.95894 0.00003 0.00000 0.00040 0.00039 1.95933 A23 1.81603 0.00002 0.00000 0.00039 0.00039 1.81642 A24 1.95893 0.00003 0.00000 0.00040 0.00040 1.95933 A25 1.94824 -0.00006 0.00000 -0.00070 -0.00070 1.94754 A26 1.83692 0.00004 0.00000 0.00020 0.00020 1.83711 A27 1.94825 -0.00006 0.00000 -0.00071 -0.00071 1.94755 A28 1.95890 0.00003 0.00000 0.00040 0.00040 1.95929 A29 1.81608 0.00003 0.00000 0.00038 0.00038 1.81646 A30 1.95890 0.00003 0.00000 0.00040 0.00040 1.95930 A31 1.72181 -0.00008 0.00000 -0.00027 -0.00027 1.72154 A32 1.90876 0.00001 0.00000 -0.00006 -0.00006 1.90870 A33 1.90876 0.00001 0.00000 -0.00006 -0.00006 1.90870 A34 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90868 A35 1.90874 0.00001 0.00000 -0.00006 -0.00006 1.90868 A36 2.07421 0.00002 0.00000 0.00038 0.00038 2.07459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12945 0.00002 0.00000 0.00019 0.00019 2.12965 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -2.12947 -0.00002 0.00000 -0.00020 -0.00020 -2.12966 D12 -1.01215 0.00002 0.00000 0.00020 0.00020 -1.01195 D13 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.01212 -0.00002 0.00000 -0.00020 -0.00020 1.01193 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12937 -0.00002 0.00000 -0.00022 -0.00022 -2.12959 D20 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D21 2.12944 0.00002 0.00000 0.00020 0.00020 2.12965 D22 1.01222 -0.00002 0.00000 -0.00022 -0.00022 1.01200 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.01215 0.00002 0.00000 0.00020 0.00020 -1.01195 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 1.99212 -0.00002 0.00000 -0.00020 -0.00020 1.99192 D39 -1.99208 0.00002 0.00000 0.00020 0.00020 -1.99188 D40 -2.12248 0.00003 0.00000 0.00051 0.00051 -2.12197 D41 -0.13038 0.00001 0.00000 0.00031 0.00031 -0.13007 D42 2.16860 0.00005 0.00000 0.00071 0.00071 2.16932 D43 2.12252 -0.00003 0.00000 -0.00051 -0.00051 2.12201 D44 -2.16857 -0.00005 0.00000 -0.00071 -0.00071 -2.16928 D45 0.13042 -0.00001 0.00000 -0.00031 -0.00031 0.13011 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D47 -1.99215 0.00002 0.00000 0.00021 0.00021 -1.99194 D48 1.99209 -0.00002 0.00000 -0.00020 -0.00020 1.99189 D49 2.12245 -0.00003 0.00000 -0.00050 -0.00050 2.12196 D50 0.13033 -0.00001 0.00000 -0.00029 -0.00029 0.13005 D51 -2.16862 -0.00005 0.00000 -0.00070 -0.00070 -2.16932 D52 -2.12253 0.00003 0.00000 0.00051 0.00051 -2.12202 D53 2.16853 0.00005 0.00000 0.00072 0.00072 2.16925 D54 -0.13042 0.00001 0.00000 0.00031 0.00031 -0.13011 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-5.316036D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4249 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1214 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4252 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.462 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6245 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 105.2499 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.6242 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 112.2388 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.051 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2385 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.6259 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 105.2475 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.6267 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 112.2364 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0536 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2368 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3637 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3624 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3626 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0086 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0007 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0094 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9917 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9991 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9903 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9999 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9997 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0042 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0015 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0082 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9957 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9986 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.992 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1401 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1376 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.6092 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4704 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2519 -DE/DX = 0.0001 ! ! D43 D(19,7,15,8) 121.6113 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2499 -DE/DX = -0.0001 ! ! D45 D(19,7,15,17) 7.4724 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1417 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1381 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.6077 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4676 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2525 -DE/DX = -0.0001 ! ! D52 D(18,8,15,7) -121.6122 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2478 -DE/DX = 0.0001 ! ! D54 D(18,8,15,17) -7.4724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 0.000036 -1.244971 17 8 0 -2.543049 -0.000032 1.245636 18 1 0 -0.781993 2.019393 0.875099 19 1 0 -0.781997 -2.019390 0.875012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794326 2.428936 1.395463 0.000000 6 C 1.392879 2.437336 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883789 3.399244 2.158809 1.089478 2.157687 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161763 2.889797 4.204909 4.828773 15 S 2.604691 2.604724 3.969365 4.969242 4.969224 16 O 3.544700 3.544722 4.827987 5.833219 5.833204 17 O 3.544674 3.544694 4.827947 5.833172 5.833159 18 H 3.226029 2.161770 2.889786 4.204910 4.828791 19 H 2.161760 3.226028 4.441952 4.828758 4.204868 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757347 2.699603 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415323 5.370614 4.704588 2.486467 0.000000 11 H 2.158809 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619204 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441939 3.483511 1.109982 2.870049 4.977478 15 S 3.969318 1.779674 1.779774 4.477717 5.993597 16 O 4.827949 2.639418 2.639477 5.254699 6.829685 17 O 4.827913 2.639413 2.639482 5.254660 6.829633 18 H 4.441968 3.483547 1.109979 2.870014 4.977470 19 H 2.889745 1.109993 3.483571 5.330065 5.900324 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900339 5.330037 4.038716 0.000000 15 S 5.993570 4.477643 2.427877 2.427930 0.000000 16 O 6.829660 5.254637 2.704907 2.704920 1.446454 17 O 6.829613 5.254605 3.416876 3.416913 1.446454 18 H 5.900358 5.330074 4.401592 1.749993 2.427933 19 H 4.977422 2.869968 1.749981 4.401578 2.427875 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.416882 2.704939 0.000000 19 H 3.416867 2.704898 4.038783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 0.000036 -1.244971 17 8 0 -2.543049 -0.000032 1.245636 18 1 0 -0.781993 2.019393 0.875099 19 1 0 -0.781997 -2.019390 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273637 0.6757933 0.5999259 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|JDN15|07-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.698704,-0.709855,-0.000117|C,0.698721,0.709887,- 0.000076|C,1.903521,1.408868,-0.000192|C,3.112618,0.697707,-0.000353|C ,3.112597,-0.697756,-0.000396|C,1.903477,-1.408879,-0.000277|C,-0.6474 83,-1.349769,0.000027|C,-0.647437,1.349834,0.000091|H,1.909184,2.49738 ,-0.000159|H,4.055933,1.242793,-0.000444|H,4.055894,-1.242871,-0.00052 2|H,1.909107,-2.49739,-0.000311|H,-0.78222,-2.019329,-0.874969|H,-0.78 2199,2.019387,-0.874894|S,-1.807397,-0.000014,0.000226|O,-2.543408,0.0 00036,-1.244971|O,-2.543049,-0.000032,1.245636|H,-0.781993,2.019393,0. 875099|H,-0.781997,-2.01939,0.875012||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.1016444|RMSD=3.451e-009|RMSF=8.596e-005|Dipole=2.1954184,-0.0 001839,-0.0002997|PG=C01 [X(C8H8O2S1)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:49:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\CHEP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.698704,-0.709855,-0.000117 C,0,0.698721,0.709887,-0.000076 C,0,1.903521,1.408868,-0.000192 C,0,3.112618,0.697707,-0.000353 C,0,3.112597,-0.697756,-0.000396 C,0,1.903477,-1.408879,-0.000277 C,0,-0.647483,-1.349769,0.000027 C,0,-0.647437,1.349834,0.000091 H,0,1.909184,2.49738,-0.000159 H,0,4.055933,1.242793,-0.000444 H,0,4.055894,-1.242871,-0.000522 H,0,1.909107,-2.49739,-0.000311 H,0,-0.78222,-2.019329,-0.874969 H,0,-0.782199,2.019387,-0.874894 S,0,-1.807397,-0.000014,0.000226 O,0,-2.543408,0.000036,-1.244971 O,0,-2.543049,-0.000032,1.245636 H,0,-0.781993,2.019393,0.875099 H,0,-0.781997,-2.01939,0.875012 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7798 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4249 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.453 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1214 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4252 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4163 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4188 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4621 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5159 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.462 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5159 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.416 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4192 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.6245 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2499 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.6242 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2388 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.051 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2385 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.6259 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2475 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.6267 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2364 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0536 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2368 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6525 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3637 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3624 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3626 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8436 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9997 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0086 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0094 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9917 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9991 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9903 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9997 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0042 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0015 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0082 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9957 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9986 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.992 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0014 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1401 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1376 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.6092 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4704 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.2519 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.6113 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -124.2499 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 7.4724 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0017 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1417 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1381 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.6077 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4676 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2525 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.6122 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.2478 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4724 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 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 0.000036 -1.244971 17 8 0 -2.543049 -0.000032 1.245636 18 1 0 -0.781993 2.019393 0.875099 19 1 0 -0.781997 -2.019390 0.875012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794326 2.428936 1.395463 0.000000 6 C 1.392879 2.437336 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883789 3.399244 2.158809 1.089478 2.157687 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164964 13 H 2.161764 3.226026 4.441956 4.828768 4.204882 14 H 3.225999 2.161763 2.889797 4.204909 4.828773 15 S 2.604691 2.604724 3.969365 4.969242 4.969224 16 O 3.544700 3.544722 4.827987 5.833219 5.833204 17 O 3.544674 3.544694 4.827947 5.833172 5.833159 18 H 3.226029 2.161770 2.889786 4.204910 4.828791 19 H 2.161760 3.226028 4.441952 4.828758 4.204868 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757347 2.699603 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415323 5.370614 4.704588 2.486467 0.000000 11 H 2.158809 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619204 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330066 5.900335 14 H 4.441939 3.483511 1.109982 2.870049 4.977478 15 S 3.969318 1.779674 1.779774 4.477717 5.993597 16 O 4.827949 2.639418 2.639477 5.254699 6.829685 17 O 4.827913 2.639413 2.639482 5.254660 6.829633 18 H 4.441968 3.483547 1.109979 2.870014 4.977470 19 H 2.889745 1.109993 3.483571 5.330065 5.900324 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900339 5.330037 4.038716 0.000000 15 S 5.993570 4.477643 2.427877 2.427930 0.000000 16 O 6.829660 5.254637 2.704907 2.704920 1.446454 17 O 6.829613 5.254605 3.416876 3.416913 1.446454 18 H 5.900358 5.330074 4.401592 1.749993 2.427933 19 H 4.977422 2.869968 1.749981 4.401578 2.427875 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.416882 2.704939 0.000000 19 H 3.416867 2.704898 4.038783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000117 2 6 0 0.698721 0.709887 -0.000076 3 6 0 1.903521 1.408868 -0.000192 4 6 0 3.112618 0.697707 -0.000353 5 6 0 3.112597 -0.697756 -0.000396 6 6 0 1.903477 -1.408879 -0.000277 7 6 0 -0.647483 -1.349769 0.000027 8 6 0 -0.647437 1.349834 0.000091 9 1 0 1.909184 2.497380 -0.000159 10 1 0 4.055933 1.242793 -0.000444 11 1 0 4.055894 -1.242871 -0.000522 12 1 0 1.909107 -2.497390 -0.000311 13 1 0 -0.782220 -2.019329 -0.874969 14 1 0 -0.782199 2.019387 -0.874894 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 0.000036 -1.244971 17 8 0 -2.543049 -0.000032 1.245636 18 1 0 -0.781993 2.019393 0.875099 19 1 0 -0.781997 -2.019390 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273637 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419004550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\CHEP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644420015 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 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 -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 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 4.796996 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796966 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842469 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 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772901 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555936 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924138 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772902 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 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796996 8 C -0.796966 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227099 15 S 2.444064 16 O -0.924138 17 O -0.924137 18 H 0.227098 19 H 0.227113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342770 8 C -0.342769 15 S 2.444064 16 O -0.924138 17 O -0.924137 APT charges: 1 1 C 0.135285 2 C 0.135287 3 C -0.190288 4 C -0.187293 5 C -0.187324 6 C -0.190270 7 C -1.152421 8 C -1.152340 9 H 0.187801 10 H 0.190332 11 H 0.190333 12 H 0.187798 13 H 0.271812 14 H 0.271791 15 S 3.461213 16 O -1.257620 17 O -1.257620 18 H 0.271793 19 H 0.271814 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135285 2 C 0.135287 3 C -0.002486 4 C 0.003039 5 C 0.003010 6 C -0.002472 7 C -0.608796 8 C -0.608757 15 S 3.461213 16 O -1.257620 17 O -1.257620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419004550D+02 E-N=-6.097276843463D+02 KE=-3.445552842706D+01 Exact polarizability: 112.898 0.001 89.476 -0.008 0.001 42.426 Approx polarizability: 83.539 0.001 79.048 -0.005 0.001 32.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1338 -0.0331 -0.0094 3.3895 5.2042 7.4049 Low frequencies --- 51.9496 127.9487 230.8946 Diagonal vibrational polarizability: 47.8053893 41.0322280 107.6667032 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 -- 51.9493 127.9486 230.8946 Red. masses -- 5.0515 3.8516 3.5094 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7772 0.0000 12.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4762 298.7534 299.3519 Red. masses -- 3.2576 10.8253 5.8792 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0902 20.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.0302 403.9691 450.0479 Red. masses -- 2.6802 2.5567 6.7343 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9629 14.1946 151.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.2798 495.9049 535.1535 Red. masses -- 2.3522 12.6059 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6557 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9214 638.1504 796.7931 Red. masses -- 6.5186 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0120 0.0000 43.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.5925 824.5892 849.8790 Red. masses -- 4.5387 5.8586 6.3809 Frc consts -- 1.7012 2.3471 2.7155 IR Inten -- 38.4722 12.0194 198.8472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.7850 884.6584 900.2492 Red. masses -- 1.4871 2.9424 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6398 61.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.3872 956.6087 983.7606 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9401 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.5074 1035.9849 1052.3213 Red. masses -- 15.6369 1.2138 1.1911 Frc consts -- 9.7458 0.7676 0.7771 IR Inten -- 439.1679 93.2234 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.11 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.11 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.5701 1136.7770 1146.3786 Red. masses -- 3.4614 1.4848 1.5253 Frc consts -- 2.3637 1.1305 1.1811 IR Inten -- 76.2383 15.7718 7.7189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.48 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.32 0.00 -0.11 0.39 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.39 0.00 0.27 0.48 0.00 12 1 -0.48 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 -0.01 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 -0.01 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 -0.01 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.6365 1204.2382 1209.0693 Red. masses -- 6.3939 1.1299 1.1619 Frc consts -- 5.2957 0.9654 1.0007 IR Inten -- 627.6713 131.4970 29.3225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 19 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.1740 1232.5639 1246.1567 Red. masses -- 1.1983 1.2307 1.3671 Frc consts -- 1.0494 1.1016 1.2508 IR Inten -- 55.0224 116.5669 295.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.04 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.20 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.04 0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 -0.40 -0.09 0.15 14 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 -0.40 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 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 0.40 -0.14 0.18 0.14 -0.15 0.16 -0.40 0.09 -0.15 19 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 -0.40 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.1488 1288.7165 1374.6548 Red. masses -- 1.9373 1.5775 3.9632 Frc consts -- 1.8011 1.5436 4.4125 IR Inten -- 51.8783 0.2370 57.7262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.02 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.02 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1497.8048 1518.6014 1642.2190 Red. masses -- 5.1410 5.6006 10.3244 Frc consts -- 6.7953 7.6097 16.4050 IR Inten -- 6.1573 78.3308 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1660.4500 2657.5037 2658.8063 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4331 4.5107 4.5205 IR Inten -- 2.6808 0.0437 326.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.37 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 15 16 0.00 0.01 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 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 19 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.37 46 47 48 A A A Frequencies -- 2739.9333 2745.2814 2746.9816 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6766 4.7530 IR Inten -- 265.5208 24.1834 4.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 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 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 19 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.5860 2758.0192 2767.3011 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3096 331.7553 82.0350 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 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 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - 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 -- 714.080522670.551983008.27345 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52736 0.67579 0.59993 Zero-point vibrational energy 357590.8 (Joules/Mol) 85.46626 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.74 184.09 332.21 379.08 429.84 (Kelvin) 430.70 467.65 581.22 647.52 655.05 713.50 769.97 844.45 918.16 1146.41 1147.56 1186.40 1222.78 1258.62 1272.82 1295.26 1314.16 1376.34 1415.41 1479.79 1490.55 1514.05 1548.94 1635.57 1649.38 1705.86 1732.63 1739.58 1754.12 1773.38 1792.94 1807.32 1854.17 1977.82 2155.00 2184.93 2362.78 2389.01 3823.55 3825.42 3942.15 3949.84 3952.29 3961.79 3968.17 3981.52 Zero-point correction= 0.136199 (Hartree/Particle) Thermal correction to Energy= 0.145229 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= 0.000005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.032 22.314 Vibration 1 0.596 1.977 4.742 Vibration 2 0.611 1.925 2.977 Vibration 3 0.653 1.794 1.872 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 1.625 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175659D-46 -46.755328 -107.658122 Total V=0 0.779473D+16 15.891801 36.592224 Vib (Bot) 0.239320D-60 -60.621022 -139.585061 Vib (Bot) 1 0.397855D+01 0.599725 1.380918 Vib (Bot) 2 0.159415D+01 0.202530 0.466342 Vib (Bot) 3 0.852689D+00 -0.069209 -0.159361 Vib (Bot) 4 0.735922D+00 -0.133168 -0.306631 Vib (Bot) 5 0.637014D+00 -0.195851 -0.450964 Vib (Bot) 6 0.635527D+00 -0.196866 -0.453301 Vib (Bot) 7 0.576605D+00 -0.239121 -0.550597 Vib (Bot) 8 0.439927D+00 -0.356619 -0.821146 Vib (Bot) 9 0.381028D+00 -0.419044 -0.964884 Vib (Bot) 10 0.375045D+00 -0.425917 -0.980709 Vib (Bot) 11 0.332623D+00 -0.478047 -1.100745 Vib (Bot) 12 0.297410D+00 -0.526644 -1.212643 Vib (Bot) 13 0.257828D+00 -0.588670 -1.355464 Vib (V=0) 0.106196D+03 2.026108 4.665286 Vib (V=0) 1 0.450985D+01 0.654162 1.506264 Vib (V=0) 2 0.217072D+01 0.336605 0.775061 Vib (V=0) 3 0.148847D+01 0.172741 0.397751 Vib (V=0) 4 0.138971D+01 0.142924 0.329094 Vib (V=0) 5 0.130981D+01 0.117207 0.269879 Vib (V=0) 6 0.130864D+01 0.116819 0.268986 Vib (V=0) 7 0.126320D+01 0.101472 0.233648 Vib (V=0) 8 0.116599D+01 0.066693 0.153566 Vib (V=0) 9 0.112864D+01 0.052554 0.121009 Vib (V=0) 10 0.112503D+01 0.051163 0.117807 Vib (V=0) 11 0.110053D+01 0.041603 0.095793 Vib (V=0) 12 0.108177D+01 0.034134 0.078596 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857392D+06 5.933179 13.661650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109697 0.000240462 0.000000061 2 6 -0.000106107 -0.000240416 0.000000131 3 6 0.000197110 0.000046173 -0.000000143 4 6 -0.000121999 0.000150893 0.000000112 5 6 -0.000122536 -0.000150777 0.000000030 6 6 0.000198061 -0.000045552 -0.000000191 7 6 -0.000156336 0.000077131 0.000000421 8 6 -0.000183233 -0.000109387 -0.000001185 9 1 -0.000000221 -0.000045060 -0.000000008 10 1 -0.000024832 -0.000034425 -0.000000024 11 1 -0.000024467 0.000034238 0.000000006 12 1 -0.000000314 0.000044669 0.000000069 13 1 0.000084715 0.000041153 0.000001953 14 1 0.000084920 -0.000039621 0.000002006 15 16 0.000023462 0.000029675 0.000000800 16 8 0.000045750 -0.000000519 -0.000007999 17 8 0.000045980 -0.000000191 0.000007224 18 1 0.000085179 -0.000039495 -0.000001006 19 1 0.000084567 0.000041048 -0.000002257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240462 RMS 0.000085963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247939 RMS 0.000046620 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 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01597 0.02132 0.02616 0.02739 0.02784 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05140 Eigenvalues --- 0.05979 0.06199 0.06596 0.07698 0.07735 Eigenvalues --- 0.08942 0.09139 0.10738 0.10892 0.10959 Eigenvalues --- 0.10968 0.14914 0.15374 0.15460 0.16229 Eigenvalues --- 0.16730 0.21584 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28304 0.28525 0.36952 0.39074 0.46340 Eigenvalues --- 0.46667 0.51548 0.52341 0.53816 0.54535 Eigenvalues --- 0.68753 Angle between quadratic step and forces= 41.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039698 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 0.00000 -0.00105 -0.00105 2.68187 R2 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R3 2.81671 -0.00009 0.00000 0.00003 0.00003 2.81674 R4 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R5 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R6 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R7 2.05702 -0.00005 0.00000 -0.00019 -0.00019 2.05683 R8 2.63704 0.00005 0.00000 0.00062 0.00062 2.63767 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05702 -0.00004 0.00000 -0.00019 -0.00019 2.05683 R13 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R14 3.36310 -0.00009 0.00000 -0.00031 -0.00031 3.36278 R15 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R16 2.09756 -0.00004 0.00000 -0.00009 -0.00009 2.09747 R17 3.36329 -0.00013 0.00000 -0.00050 -0.00050 3.36278 R18 2.09756 -0.00003 0.00000 -0.00009 -0.00009 2.09747 R19 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00002 0.00000 -0.00003 -0.00003 2.73338 A1 2.09653 0.00002 0.00000 0.00016 0.00016 2.09669 A2 2.01454 0.00000 0.00000 -0.00002 -0.00002 2.01453 A3 2.17211 -0.00002 0.00000 -0.00015 -0.00015 2.17197 A4 2.09651 0.00002 0.00000 0.00018 0.00018 2.09669 A5 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A6 2.17212 -0.00002 0.00000 -0.00015 -0.00015 2.17197 A7 2.08421 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A8 2.10170 0.00002 0.00000 -0.00012 -0.00012 2.10158 A9 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A10 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A11 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A12 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A13 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A14 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A15 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A16 2.08420 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A17 2.10171 0.00002 0.00000 -0.00013 -0.00013 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 1.94822 -0.00006 0.00000 -0.00090 -0.00090 1.94732 A20 1.83696 0.00004 0.00000 0.00012 0.00012 1.83707 A21 1.94821 -0.00006 0.00000 -0.00089 -0.00089 1.94732 A22 1.95894 0.00003 0.00000 0.00046 0.00046 1.95940 A23 1.81603 0.00002 0.00000 0.00070 0.00070 1.81673 A24 1.95893 0.00003 0.00000 0.00046 0.00046 1.95940 A25 1.94824 -0.00006 0.00000 -0.00092 -0.00092 1.94732 A26 1.83692 0.00004 0.00000 0.00016 0.00016 1.83708 A27 1.94825 -0.00006 0.00000 -0.00093 -0.00093 1.94732 A28 1.95890 0.00003 0.00000 0.00050 0.00050 1.95940 A29 1.81608 0.00003 0.00000 0.00066 0.00066 1.81673 A30 1.95890 0.00003 0.00000 0.00049 0.00049 1.95940 A31 1.72181 -0.00008 0.00000 -0.00023 -0.00023 1.72158 A32 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A33 1.90876 0.00001 0.00000 -0.00008 -0.00008 1.90867 A34 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A35 1.90874 0.00001 0.00000 -0.00007 -0.00007 1.90867 A36 2.07421 0.00002 0.00000 0.00042 0.00042 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.12945 0.00002 0.00000 0.00014 0.00014 2.12959 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -2.12947 -0.00002 0.00000 -0.00012 -0.00012 -2.12959 D12 -1.01215 0.00002 0.00000 0.00014 0.00014 -1.01201 D13 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D14 1.01212 -0.00002 0.00000 -0.00012 -0.00012 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.12937 -0.00002 0.00000 -0.00021 -0.00021 -2.12959 D20 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D21 2.12944 0.00002 0.00000 0.00014 0.00014 2.12959 D22 1.01222 -0.00002 0.00000 -0.00021 -0.00021 1.01201 D23 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D24 -1.01215 0.00002 0.00000 0.00015 0.00015 -1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 1.99212 -0.00002 0.00000 -0.00023 -0.00023 1.99189 D39 -1.99208 0.00002 0.00000 0.00018 0.00018 -1.99189 D40 -2.12248 0.00003 0.00000 0.00073 0.00073 -2.12175 D41 -0.13038 0.00001 0.00000 0.00053 0.00053 -0.12985 D42 2.16860 0.00005 0.00000 0.00094 0.00094 2.16954 D43 2.12252 -0.00003 0.00000 -0.00077 -0.00077 2.12175 D44 -2.16857 -0.00005 0.00000 -0.00097 -0.00097 -2.16954 D45 0.13042 -0.00001 0.00000 -0.00056 -0.00056 0.12985 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 -1.99215 0.00002 0.00000 0.00026 0.00026 -1.99189 D48 1.99209 -0.00002 0.00000 -0.00019 -0.00019 1.99189 D49 2.12245 -0.00003 0.00000 -0.00071 -0.00071 2.12175 D50 0.13033 -0.00001 0.00000 -0.00048 -0.00048 0.12985 D51 -2.16862 -0.00005 0.00000 -0.00093 -0.00093 -2.16954 D52 -2.12253 0.00003 0.00000 0.00079 0.00079 -2.12175 D53 2.16853 0.00005 0.00000 0.00101 0.00101 2.16954 D54 -0.13042 0.00001 0.00000 0.00056 0.00056 -0.12985 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001461 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-7.818555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4249 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1214 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4252 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.462 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6245 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 105.2499 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.6242 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 112.2388 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.051 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2385 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.6259 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 105.2475 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.6267 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 112.2364 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0536 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2368 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3637 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3624 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3626 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0086 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0007 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0094 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9917 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9991 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9903 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0001 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0003 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0042 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0015 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0082 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9957 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0014 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.992 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1401 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1376 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.6092 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4704 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2519 -DE/DX = 0.0001 ! ! D43 D(19,7,15,8) 121.6113 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.2499 -DE/DX = -0.0001 ! ! D45 D(19,7,15,17) 7.4724 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1417 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1381 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.6077 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4676 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2525 -DE/DX = -0.0001 ! ! D52 D(18,8,15,7) -121.6122 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2478 -DE/DX = 0.0001 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:49:27 2018.