Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8132. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\ch elo_frozents_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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; 1/11=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; 1/11=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 -0.46309 -1.51146 0. C -0.48443 1.53953 0.00007 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 -0.59783 -2.18102 -0.875 H -0.61919 2.20908 -0.87491 S -2.1548 -0.02802 0.00028 O -2.89045 -0.02803 1.24569 O -2.89081 -0.02797 -1.24492 H -0.61898 2.20909 0.87508 H -0.5976 -2.18108 0.87498 The following ModRedundant input section has been read: B 7 15 F B 8 15 F 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) 1.4115 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,8) 1.445 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) 2.25 Frozen ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 2.2907 Frozen ! ! 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) 124.6054 estimate D2E/DX2 ! ! A3 A(6,1,7) 115.2725 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1214 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.0381 estimate D2E/DX2 ! ! A6 A(3,2,8) 114.8405 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) 116.2583 estimate D2E/DX2 ! ! A20 A(1,7,15) 104.1481 estimate D2E/DX2 ! ! A21 A(1,7,19) 116.2578 estimate D2E/DX2 ! ! A22 A(13,7,15) 107.8505 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.051 estimate D2E/DX2 ! ! A24 A(15,7,19) 107.85 estimate D2E/DX2 ! ! A25 A(2,8,14) 116.4647 estimate D2E/DX2 ! ! A26 A(2,8,15) 101.7802 estimate D2E/DX2 ! ! A27 A(2,8,18) 116.4656 estimate D2E/DX2 ! ! A28 A(14,8,15) 108.9243 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0536 estimate D2E/DX2 ! ! A30 A(15,8,18) 108.9243 estimate D2E/DX2 ! ! A31 A(7,15,8) 84.4283 estimate D2E/DX2 ! ! A32 A(7,15,16) 112.4882 estimate D2E/DX2 ! ! A33 A(7,15,17) 112.4885 estimate D2E/DX2 ! ! A34 A(8,15,16) 111.774 estimate D2E/DX2 ! ! A35 A(8,15,17) 111.7737 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) 179.9994 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9997 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0007 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) -179.9999 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0002 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.4791 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -0.001 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -118.4801 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.521 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 179.9989 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 61.5198 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) -179.9994 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0006 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.2857 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0019 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 118.2899 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.7139 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.9986 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -61.7106 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) 0.0015 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -111.2829 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 111.2856 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -124.0897 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 124.626 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -12.8056 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 124.0917 estimate D2E/DX2 ! ! D44 D(19,7,15,16) 12.8074 estimate D2E/DX2 ! ! D45 D(19,7,15,17) -124.6242 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.0017 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 112.0144 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -112.0181 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 123.5541 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -124.4298 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 11.5377 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -123.5585 estimate D2E/DX2 ! ! D53 D(18,8,15,16) -11.5424 estimate D2E/DX2 ! ! D54 D(18,8,15,17) 124.4251 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 -0.463089 -1.511462 -0.000003 8 6 0 -0.484427 1.539529 0.000072 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 -0.597826 -2.181022 -0.874999 14 1 0 -0.619189 2.209082 -0.874913 15 16 0 -2.154801 -0.028016 0.000275 16 8 0 -2.890453 -0.028034 1.245685 17 8 0 -2.890812 -0.027966 -1.244922 18 1 0 -0.618983 2.209088 0.875080 19 1 0 -0.597603 -2.181083 0.874982 --------------------------------------------------------------------- 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 1.411502 2.506830 3.758879 4.203107 3.667104 8 C 2.541560 1.445042 2.391520 3.694238 4.236039 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 2.147264 3.286926 4.461988 4.776974 4.090507 14 H 3.319985 2.179406 2.787390 4.120133 4.810480 15 S 2.933836 2.947386 4.305184 5.317177 5.309805 16 O 3.859916 3.870222 5.157430 6.173829 6.167483 17 O 3.859940 3.870247 5.157467 6.173874 6.167526 18 H 3.320015 2.179414 2.787379 4.120134 4.810498 19 H 2.147259 3.286927 4.461984 4.776964 4.090493 6 7 8 9 10 6 C 0.000000 7 C 2.368789 0.000000 8 C 3.794100 3.051066 0.000000 9 H 3.906263 4.658164 2.578149 0.000000 10 H 3.415323 5.292210 4.550046 2.486467 0.000000 11 H 2.158809 4.526958 5.325060 4.312521 2.485664 12 H 1.088526 2.568924 4.693157 4.994770 4.312520 13 H 2.760048 1.109992 3.823756 5.379395 5.843358 14 H 4.496496 3.825217 1.109982 2.690907 4.853368 15 S 4.286770 2.250000 2.290708 4.784725 6.339414 16 O 5.142073 3.105542 3.130138 5.564742 7.170782 17 O 5.142107 3.105546 3.130133 5.564779 7.170831 18 H 4.496525 3.825254 1.109979 2.690871 4.853361 19 H 2.760033 1.109993 3.823772 5.379393 5.843346 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.827209 2.673927 0.000000 14 H 5.876814 5.413695 4.390156 0.000000 15 S 6.328396 4.755329 2.797447 2.851081 0.000000 16 O 7.161047 5.539494 3.793257 3.828872 1.446454 17 O 7.161092 5.539524 3.167061 3.209604 1.446454 18 H 5.876834 5.413731 4.726129 1.749993 2.851079 19 H 4.827192 2.673908 1.749981 4.726113 2.797440 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.209616 3.828841 0.000000 19 H 3.167049 3.793245 4.390223 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 0.789485 -0.706673 -0.000130 2 6 0 0.797493 0.713046 -0.000089 3 6 0 2.006209 1.405235 -0.000205 4 6 0 3.211284 0.687280 -0.000366 5 6 0 3.203408 -0.708161 -0.000409 6 6 0 1.990305 -1.412467 -0.000290 7 6 0 -0.376802 -1.501728 -0.000017 8 6 0 -0.380966 1.549335 0.000059 9 1 0 2.017998 2.493698 -0.000172 10 1 0 4.157652 1.227047 -0.000457 11 1 0 4.143622 -1.258577 -0.000535 12 1 0 1.989808 -2.500993 -0.000324 13 1 0 -0.515305 -2.170519 -0.875013 14 1 0 -0.511957 2.219636 -0.874926 15 16 0 -2.060136 -0.008783 0.000262 16 8 0 -2.795777 -0.004661 1.245672 17 8 0 -2.796135 -0.004591 -1.244935 18 1 0 -0.511751 2.219640 0.875067 19 1 0 -0.515083 -2.170581 0.874968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3495598 0.5994830 0.5304543 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 331.6573930349 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) = 0.188632989443E-01 A.U. after 22 cycles NFock= 21 Conv=0.36D-08 -V/T= 1.0006 ********************************************************************** 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 -- -1.17499 -1.11330 -1.07837 -1.00906 -1.00011 Alpha occ. eigenvalues -- -0.88727 -0.85239 -0.78929 -0.74242 -0.72816 Alpha occ. eigenvalues -- -0.63200 -0.58837 -0.58671 -0.57371 -0.55104 Alpha occ. eigenvalues -- -0.55032 -0.53227 -0.53029 -0.52911 -0.52349 Alpha occ. eigenvalues -- -0.46563 -0.46340 -0.45535 -0.44886 -0.44198 Alpha occ. eigenvalues -- -0.40675 -0.36031 -0.34684 -0.34527 Alpha virt. eigenvalues -- -0.06592 0.00297 0.00373 0.02085 0.07195 Alpha virt. eigenvalues -- 0.08719 0.08980 0.13614 0.14772 0.16390 Alpha virt. eigenvalues -- 0.17523 0.17641 0.17727 0.18487 0.18617 Alpha virt. eigenvalues -- 0.18910 0.19983 0.20777 0.21400 0.21612 Alpha virt. eigenvalues -- 0.21944 0.22137 0.22584 0.25043 0.25537 Alpha virt. eigenvalues -- 0.25681 0.27552 0.30038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.967820 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.969551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172698 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142994 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142217 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173793 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 4.558672 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.550433 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853457 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853555 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847615 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 0.819207 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823091 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.117277 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.759028 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.759029 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823092 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 0.819208 Mulliken charges: 1 1 C 0.032180 2 C 0.030449 3 C -0.172698 4 C -0.142994 5 C -0.142217 6 C -0.173793 7 C -0.558672 8 C -0.550433 9 H 0.152736 10 H 0.146543 11 H 0.146445 12 H 0.152385 13 H 0.180793 14 H 0.176909 15 S 1.882723 16 O -0.759028 17 O -0.759029 18 H 0.176908 19 H 0.180792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032180 2 C 0.030449 3 C -0.019962 4 C 0.003549 5 C 0.004228 6 C -0.021409 7 C -0.197087 8 C -0.196615 15 S 1.882723 16 O -0.759028 17 O -0.759029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8843 Y= -0.1172 Z= -0.0005 Tot= 3.8861 N-N= 3.316573930349D+02 E-N=-5.917322864093D+02 KE=-3.413068013447D+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 0.019051951 0.025094280 -0.000001816 2 6 -0.001009824 -0.004588204 0.000000025 3 6 0.017717179 -0.004914261 -0.000001970 4 6 0.000611016 0.001724224 0.000000120 5 6 0.000538128 -0.001830218 -0.000000053 6 6 0.020660240 0.004842842 -0.000002202 7 6 -0.096648227 0.004944767 0.000013388 8 6 -0.069443485 -0.024114896 0.000007135 9 1 0.001071805 -0.000198905 -0.000000157 10 1 -0.000136945 -0.000339972 -0.000000045 11 1 -0.000133753 0.000338290 -0.000000001 12 1 0.001164668 0.000195396 -0.000000088 13 1 -0.004257936 0.011322825 0.003059356 14 1 -0.003655653 -0.013883571 0.004202069 15 16 0.090362840 0.005663835 -0.000012500 16 8 0.016009601 -0.000847475 -0.012994739 17 8 0.016013031 -0.000848318 0.012989453 18 1 -0.003655993 -0.013883193 -0.004200119 19 1 -0.004258643 0.011322553 -0.003057857 ------------------------------------------------------------------- Cartesian Forces: Max 0.096648227 RMS 0.021517187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078900051 RMS 0.013099994 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00624 0.01509 0.01783 0.01977 0.02081 Eigenvalues --- 0.02100 0.02104 0.02118 0.02137 0.02141 Eigenvalues --- 0.03088 0.05224 0.06164 0.06205 0.06406 Eigenvalues --- 0.06956 0.07234 0.07887 0.08358 0.10627 Eigenvalues --- 0.11268 0.11476 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22498 0.23206 0.24201 Eigenvalues --- 0.24687 0.32601 0.32601 0.32602 0.32602 Eigenvalues --- 0.34873 0.34873 0.34983 0.34984 0.37389 Eigenvalues --- 0.38834 0.41745 0.42576 0.44125 0.45684 Eigenvalues --- 0.46126 0.46702 0.97540 0.975411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66262005D-02 EMin= 6.24021310D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04303093 RMS(Int)= 0.00089844 Iteration 2 RMS(Cart)= 0.00085182 RMS(Int)= 0.00039320 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00039320 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00611 0.00000 0.00850 0.00875 2.69167 R2 2.63216 0.01887 0.00000 0.04122 0.04129 2.67345 R3 2.66735 0.04547 0.00000 0.11129 0.11138 2.77873 R4 2.63216 0.01624 0.00000 0.03540 0.03546 2.66762 R5 2.73073 0.01425 0.00000 0.04464 0.04469 2.77542 R6 2.65079 -0.00173 0.00000 -0.00610 -0.00617 2.64462 R7 2.05702 -0.00019 0.00000 -0.00053 -0.00053 2.05649 R8 2.63704 -0.00286 0.00000 -0.01019 -0.01031 2.62673 R9 2.05881 -0.00029 0.00000 -0.00079 -0.00079 2.05802 R10 2.65079 -0.00187 0.00000 -0.00599 -0.00605 2.64473 R11 2.05881 -0.00029 0.00000 -0.00078 -0.00078 2.05803 R12 2.05702 -0.00019 0.00000 -0.00052 -0.00052 2.05650 R13 2.09758 -0.00872 0.00000 -0.02546 -0.02546 2.07212 R14 4.25188 -0.07890 0.00000 0.00000 0.00000 4.25188 R15 2.09758 -0.00872 0.00000 -0.02546 -0.02546 2.07212 R16 2.09756 -0.01124 0.00000 -0.03281 -0.03281 2.06475 R17 4.32881 -0.07800 0.00000 0.00000 0.00000 4.32881 R18 2.09756 -0.01124 0.00000 -0.03281 -0.03281 2.06475 R19 2.73340 -0.01933 0.00000 -0.01949 -0.01949 2.71392 R20 2.73340 -0.01933 0.00000 -0.01949 -0.01949 2.71392 A1 2.09653 -0.00515 0.00000 -0.02598 -0.02582 2.07071 A2 2.17477 -0.01403 0.00000 -0.01020 -0.01020 2.16457 A3 2.01188 0.01918 0.00000 0.03618 0.03602 2.04790 A4 2.09651 -0.00360 0.00000 -0.01827 -0.01810 2.07842 A5 2.18233 -0.01356 0.00000 -0.01329 -0.01333 2.16899 A6 2.00435 0.01715 0.00000 0.03156 0.03143 2.03577 A7 2.08421 0.00520 0.00000 0.02953 0.02953 2.11374 A8 2.10170 -0.00150 0.00000 -0.00852 -0.00852 2.09319 A9 2.09727 -0.00370 0.00000 -0.02101 -0.02101 2.07626 A10 2.10246 -0.00081 0.00000 -0.00856 -0.00874 2.09372 A11 2.08595 0.00064 0.00000 0.00560 0.00569 2.09163 A12 2.09478 0.00017 0.00000 0.00296 0.00306 2.09783 A13 2.10246 -0.00083 0.00000 -0.00784 -0.00802 2.09444 A14 2.09478 0.00018 0.00000 0.00261 0.00269 2.09747 A15 2.08595 0.00065 0.00000 0.00524 0.00533 2.09128 A16 2.08420 0.00519 0.00000 0.03113 0.03115 2.11535 A17 2.10171 -0.00139 0.00000 -0.00878 -0.00879 2.09293 A18 2.09727 -0.00379 0.00000 -0.02235 -0.02236 2.07491 A19 2.02909 0.00273 0.00000 0.02137 0.02031 2.04940 A20 1.81773 -0.00166 0.00000 -0.00567 -0.00550 1.81223 A21 2.02908 0.00273 0.00000 0.02137 0.02031 2.04939 A22 1.88235 -0.00446 0.00000 -0.04912 -0.04907 1.83328 A23 1.81603 0.00377 0.00000 0.04704 0.04488 1.86091 A24 1.88234 -0.00446 0.00000 -0.04912 -0.04907 1.83327 A25 2.03269 0.00011 0.00000 0.01362 0.01318 2.04588 A26 1.77640 0.00658 0.00000 0.01504 0.01524 1.79164 A27 2.03271 0.00010 0.00000 0.01361 0.01318 2.04589 A28 1.90109 -0.00727 0.00000 -0.05736 -0.05753 1.84356 A29 1.81608 0.00594 0.00000 0.05607 0.05373 1.86981 A30 1.90109 -0.00727 0.00000 -0.05736 -0.05752 1.84356 A31 1.47355 0.02266 0.00000 0.01412 0.01379 1.48734 A32 1.96329 -0.00801 0.00000 -0.02290 -0.02281 1.94048 A33 1.96329 -0.00801 0.00000 -0.02290 -0.02281 1.94048 A34 1.95082 -0.00740 0.00000 -0.01255 -0.01240 1.93842 A35 1.95082 -0.00740 0.00000 -0.01255 -0.01240 1.93842 A36 2.07421 0.01026 0.00000 0.04417 0.04405 2.11826 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06785 -0.00520 0.00000 -0.05328 -0.05390 2.01395 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 -2.06787 0.00520 0.00000 0.05327 0.05389 -2.01398 D12 -1.07374 -0.00520 0.00000 -0.05328 -0.05390 -1.12764 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 1.07372 0.00520 0.00000 0.05327 0.05389 1.12761 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 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.06447 0.00440 0.00000 0.05325 0.05368 -2.01079 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 2.06455 -0.00440 0.00000 -0.05325 -0.05369 2.01086 D22 1.07711 0.00440 0.00000 0.05325 0.05369 1.13080 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D24 -1.07705 -0.00440 0.00000 -0.05325 -0.05368 -1.13073 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -1.94225 -0.00073 0.00000 0.00916 0.00924 -1.93302 D39 1.94230 0.00073 0.00000 -0.00916 -0.00924 1.93306 D40 -2.16577 0.00005 0.00000 0.00376 0.00390 -2.16187 D41 2.17513 -0.00068 0.00000 0.01292 0.01314 2.18827 D42 -0.22350 0.00078 0.00000 -0.00541 -0.00533 -0.22883 D43 2.16581 -0.00005 0.00000 -0.00375 -0.00390 2.16191 D44 0.22353 -0.00078 0.00000 0.00541 0.00534 0.22887 D45 -2.17510 0.00068 0.00000 -0.01291 -0.01313 -2.18824 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.95502 -0.00018 0.00000 -0.01987 -0.01992 1.93510 D48 -1.95508 0.00018 0.00000 0.01987 0.01992 -1.93516 D49 2.15643 0.00026 0.00000 -0.00334 -0.00378 2.15264 D50 -2.17171 0.00008 0.00000 -0.02321 -0.02370 -2.19541 D51 0.20137 0.00045 0.00000 0.01653 0.01614 0.21751 D52 -2.15650 -0.00026 0.00000 0.00334 0.00379 -2.15272 D53 -0.20145 -0.00045 0.00000 -0.01653 -0.01613 -0.21759 D54 2.17163 -0.00008 0.00000 0.02321 0.02371 2.19534 Item Value Threshold Converged? Maximum Force 0.049540 0.000450 NO RMS Force 0.007322 0.000300 NO Maximum Displacement 0.187761 0.001800 NO RMS Displacement 0.042824 0.001200 NO Predicted change in Energy=-8.964659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708007 -0.710842 -0.000120 2 6 0 0.709277 0.713530 -0.000080 3 6 0 1.943529 1.398633 -0.000198 4 6 0 3.157237 0.701903 -0.000357 5 6 0 3.159741 -0.688100 -0.000400 6 6 0 1.949001 -1.390097 -0.000282 7 6 0 -0.511477 -1.532462 0.000001 8 6 0 -0.503640 1.541709 0.000072 9 1 0 1.960568 2.486747 -0.000166 10 1 0 4.097525 1.251367 -0.000447 11 1 0 4.102202 -1.233836 -0.000525 12 1 0 1.972207 -2.478102 -0.000317 13 1 0 -0.697185 -2.160724 -0.879288 14 1 0 -0.683109 2.165325 -0.878966 15 16 0 -2.178369 -0.021181 0.000279 16 8 0 -2.881361 -0.024240 1.252596 17 8 0 -2.881724 -0.024172 -1.251834 18 1 0 -0.682895 2.165331 0.879148 19 1 0 -0.696960 -2.160789 0.879292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424372 0.000000 3 C 2.444667 1.411646 0.000000 4 C 2.827468 2.447988 1.399472 0.000000 5 C 2.451840 2.823002 2.415290 1.390005 0.000000 6 C 1.414728 2.441754 2.788735 2.415843 1.399532 7 C 1.470442 2.556309 3.823397 4.295561 3.767066 8 C 2.557748 1.468690 2.451348 3.755969 4.288638 9 H 3.434164 2.170259 1.088248 2.148880 3.393769 10 H 3.916515 3.430669 2.159024 1.089060 2.154291 11 H 3.434251 3.912055 3.404374 2.154076 1.089064 12 H 2.172880 3.432420 3.876840 3.393630 2.148103 13 H 2.202194 3.318505 4.518317 4.880955 4.221013 14 H 3.313595 2.195197 2.873896 4.202597 4.866355 15 S 2.967625 2.979648 4.359577 5.384380 5.379610 16 O 3.863196 3.873781 5.183977 6.209818 6.205290 17 O 3.863221 3.873808 5.184018 6.209866 6.205336 18 H 3.313622 2.195202 2.873879 4.202591 4.866367 19 H 2.202191 3.318510 4.518315 4.880945 4.220997 6 7 8 9 10 6 C 0.000000 7 C 2.464593 0.000000 8 C 3.822426 3.074181 0.000000 9 H 3.876861 4.718584 2.639207 0.000000 10 H 3.404920 5.384477 4.610316 2.468350 0.000000 11 H 2.158863 4.623333 5.377493 4.292940 2.485207 12 H 1.088252 2.657615 4.721091 4.964862 4.292541 13 H 2.892891 1.096517 3.810347 5.425448 5.950123 14 H 4.510113 3.804691 1.092618 2.804394 4.945865 15 S 4.348462 2.250000 2.290708 4.839473 6.403610 16 O 5.173748 3.075724 3.110397 5.596315 7.204314 17 O 5.173784 3.075728 3.110392 5.596354 7.204366 18 H 4.510138 3.804728 1.092617 2.804353 4.945850 19 H 2.892876 1.096518 3.810367 5.425448 5.950112 11 12 13 14 15 11 H 0.000000 12 H 2.466794 0.000000 13 H 4.966433 2.828246 0.000000 14 H 5.935079 5.420714 4.326072 0.000000 15 S 6.396570 4.823250 2.746850 2.791000 0.000000 16 O 7.197471 5.581071 3.725603 3.764314 1.436143 17 O 7.197519 5.581103 3.078287 3.125194 1.436142 18 H 5.935092 5.420747 4.669802 1.758114 2.791002 19 H 4.966415 2.828224 1.758580 4.669789 2.746845 16 17 18 19 16 O 0.000000 17 O 2.504430 0.000000 18 H 3.125210 3.764288 0.000000 19 H 3.078279 3.725591 4.326143 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 0.793029 -0.710872 -0.000132 2 6 0 0.804225 0.713457 -0.000092 3 6 0 2.043222 1.389941 -0.000210 4 6 0 3.252045 0.684769 -0.000370 5 6 0 3.244862 -0.705217 -0.000413 6 6 0 2.029259 -1.398759 -0.000295 7 6 0 -0.432151 -1.523973 -0.000011 8 6 0 -0.402891 1.550069 0.000060 9 1 0 2.067843 2.477910 -0.000179 10 1 0 4.196139 1.227667 -0.000460 11 1 0 4.183496 -1.257508 -0.000538 12 1 0 2.044882 -2.486899 -0.000330 13 1 0 -0.622234 -2.150925 -0.879300 14 1 0 -0.578010 2.174920 -0.878979 15 16 0 -2.088471 -0.001112 0.000266 16 8 0 -2.791467 0.000728 1.252584 17 8 0 -2.791830 0.000798 -1.251847 18 1 0 -0.577795 2.174925 0.879136 19 1 0 -0.622009 -2.150992 0.879280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3527587 0.5882799 0.5224489 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 330.5471241299 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000854 Ang= 0.10 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) = 0.100021731190E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0003 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 0.001370779 0.000888895 -0.000000229 2 6 -0.000934012 -0.001678638 -0.000000069 3 6 0.000031548 -0.005866188 -0.000000068 4 6 -0.003276847 0.007230360 0.000000639 5 6 -0.003604358 -0.007253703 0.000000222 6 6 -0.003306701 0.006148610 0.000000720 7 6 -0.055230241 0.040993880 0.000009402 8 6 -0.053911085 -0.043506500 0.000006012 9 1 -0.001211370 0.000179560 0.000000112 10 1 -0.000152489 0.000277403 0.000000011 11 1 -0.000178600 -0.000307407 -0.000000008 12 1 -0.001455866 -0.000075611 0.000000169 13 1 0.001068964 0.008262115 0.001085219 14 1 -0.000504864 -0.007765524 0.000156790 15 16 0.103133831 0.002226528 -0.000014602 16 8 0.008797445 -0.000124922 -0.007443190 17 8 0.008799486 -0.000125452 0.007440261 18 1 -0.000504510 -0.007765294 -0.000156131 19 1 0.001068890 0.008261890 -0.001085259 ------------------------------------------------------------------- Cartesian Forces: Max 0.103133831 RMS 0.019158421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078881029 RMS 0.011220323 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.86D-03 DEPred=-8.96D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2711D-01 Trust test= 9.88D-01 RLast= 2.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01518 0.01782 0.01979 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02137 0.02141 Eigenvalues --- 0.03194 0.05346 0.05414 0.06279 0.06562 Eigenvalues --- 0.06944 0.07195 0.07720 0.08205 0.10112 Eigenvalues --- 0.11278 0.11419 0.16000 0.16000 0.16000 Eigenvalues --- 0.16063 0.22000 0.22445 0.23212 0.24222 Eigenvalues --- 0.24704 0.30586 0.32601 0.32602 0.32621 Eigenvalues --- 0.34873 0.34873 0.34984 0.34984 0.38022 Eigenvalues --- 0.39561 0.41677 0.43650 0.43996 0.46090 Eigenvalues --- 0.46231 0.59197 0.94485 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86947023D-03 EMin= 6.14000996D-03 Quartic linear search produced a step of 0.11441. Iteration 1 RMS(Cart)= 0.02045260 RMS(Int)= 0.00047156 Iteration 2 RMS(Cart)= 0.00041185 RMS(Int)= 0.00022607 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022607 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69167 -0.01359 0.00100 -0.01682 -0.01580 2.67587 R2 2.67345 -0.00950 0.00472 -0.01816 -0.01341 2.66004 R3 2.77873 -0.01085 0.01274 -0.00917 0.00360 2.78233 R4 2.66762 -0.00601 0.00406 -0.01007 -0.00601 2.66161 R5 2.77542 -0.00886 0.00511 -0.01111 -0.00604 2.76938 R6 2.64462 -0.00389 -0.00071 -0.01059 -0.01131 2.63331 R7 2.05649 0.00016 -0.00006 0.00046 0.00040 2.05689 R8 2.62673 0.00579 -0.00118 0.01124 0.01003 2.63676 R9 2.05802 0.00001 -0.00009 -0.00004 -0.00013 2.05789 R10 2.64473 -0.00410 -0.00069 -0.01151 -0.01221 2.63252 R11 2.05803 0.00000 -0.00009 -0.00007 -0.00016 2.05787 R12 2.05650 0.00004 -0.00006 0.00009 0.00004 2.05653 R13 2.07212 -0.00579 -0.00291 -0.02163 -0.02454 2.04758 R14 4.25188 -0.07782 0.00000 0.00000 0.00000 4.25188 R15 2.07212 -0.00579 -0.00291 -0.02163 -0.02454 2.04758 R16 2.06475 -0.00448 -0.00375 -0.01787 -0.02162 2.04313 R17 4.32881 -0.07888 0.00000 0.00000 0.00000 4.32881 R18 2.06475 -0.00447 -0.00375 -0.01787 -0.02162 2.04313 R19 2.71392 -0.01080 -0.00223 -0.01389 -0.01612 2.69780 R20 2.71392 -0.01080 -0.00223 -0.01389 -0.01612 2.69780 A1 2.07071 0.00397 -0.00295 0.00401 0.00106 2.07177 A2 2.16457 -0.00729 -0.00117 0.00713 0.00605 2.17063 A3 2.04790 0.00333 0.00412 -0.01114 -0.00711 2.04079 A4 2.07842 0.00217 -0.00207 -0.00278 -0.00482 2.07360 A5 2.16899 -0.00827 -0.00153 0.00299 0.00149 2.17048 A6 2.03577 0.00610 0.00360 -0.00021 0.00333 2.03911 A7 2.11374 -0.00132 0.00338 0.00569 0.00907 2.12281 A8 2.09319 -0.00059 -0.00097 -0.01073 -0.01171 2.08148 A9 2.07626 0.00191 -0.00240 0.00504 0.00264 2.07890 A10 2.09372 -0.00194 -0.00100 -0.00606 -0.00710 2.08662 A11 2.09163 0.00064 0.00065 0.00095 0.00162 2.09325 A12 2.09783 0.00129 0.00035 0.00512 0.00548 2.10332 A13 2.09444 -0.00177 -0.00092 -0.00604 -0.00699 2.08745 A14 2.09747 0.00125 0.00031 0.00538 0.00570 2.10317 A15 2.09128 0.00052 0.00061 0.00067 0.00129 2.09256 A16 2.11535 -0.00111 0.00356 0.00519 0.00878 2.12412 A17 2.09293 -0.00094 -0.00101 -0.01212 -0.01314 2.07979 A18 2.07491 0.00205 -0.00256 0.00694 0.00437 2.07928 A19 2.04940 -0.00076 0.00232 -0.00878 -0.00717 2.04222 A20 1.81223 0.00051 -0.00063 -0.00551 -0.00622 1.80601 A21 2.04939 -0.00076 0.00232 -0.00878 -0.00717 2.04222 A22 1.83328 -0.00166 -0.00561 -0.02476 -0.03060 1.80268 A23 1.86091 0.00373 0.00513 0.06201 0.06662 1.92753 A24 1.83327 -0.00166 -0.00561 -0.02475 -0.03059 1.80267 A25 2.04588 -0.00011 0.00151 -0.00009 0.00053 2.04641 A26 1.79164 0.00060 0.00174 -0.00306 -0.00136 1.79027 A27 2.04589 -0.00011 0.00151 -0.00010 0.00053 2.04641 A28 1.84356 -0.00253 -0.00658 -0.03788 -0.04462 1.79894 A29 1.86981 0.00367 0.00615 0.06210 0.06683 1.93664 A30 1.84356 -0.00253 -0.00658 -0.03788 -0.04462 1.79895 A31 1.48734 0.01446 0.00158 -0.00156 0.00005 1.48739 A32 1.94048 -0.00468 -0.00261 -0.01372 -0.01641 1.92407 A33 1.94048 -0.00468 -0.00261 -0.01373 -0.01641 1.92407 A34 1.93842 -0.00455 -0.00142 -0.01025 -0.01176 1.92667 A35 1.93842 -0.00455 -0.00142 -0.01025 -0.01176 1.92666 A36 2.11826 0.00595 0.00504 0.03567 0.04080 2.15906 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.01395 -0.00210 -0.00617 -0.03907 -0.04535 1.96860 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 -2.01398 0.00210 0.00617 0.03906 0.04534 -1.96864 D12 -1.12764 -0.00210 -0.00617 -0.03907 -0.04535 -1.17299 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 1.12761 0.00210 0.00617 0.03906 0.04534 1.17295 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 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.01079 0.00276 0.00614 0.04858 0.05503 -1.95576 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D21 2.01086 -0.00276 -0.00614 -0.04858 -0.05503 1.95583 D22 1.13080 0.00276 0.00614 0.04858 0.05503 1.18583 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.13073 -0.00276 -0.00614 -0.04857 -0.05503 -1.18576 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -1.93302 -0.00038 0.00106 0.01240 0.01341 -1.91961 D39 1.93306 0.00038 -0.00106 -0.01239 -0.01341 1.91966 D40 -2.16187 0.00141 0.00045 0.02451 0.02487 -2.13699 D41 2.18827 0.00103 0.00150 0.03691 0.03828 2.22656 D42 -0.22883 0.00178 -0.00061 0.01212 0.01147 -0.21736 D43 2.16191 -0.00141 -0.00045 -0.02450 -0.02487 2.13705 D44 0.22887 -0.00178 0.00061 -0.01211 -0.01146 0.21741 D45 -2.18824 -0.00103 -0.00150 -0.03690 -0.03827 -2.22651 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.93510 0.00021 -0.00228 -0.01591 -0.01815 1.91695 D48 -1.93516 -0.00021 0.00228 0.01591 0.01815 -1.91702 D49 2.15264 -0.00098 -0.00043 -0.01873 -0.01925 2.13340 D50 -2.19541 -0.00077 -0.00271 -0.03464 -0.03740 -2.23281 D51 0.21751 -0.00119 0.00185 -0.00282 -0.00110 0.21641 D52 -2.15272 0.00098 0.00043 0.01874 0.01925 -2.13346 D53 -0.21759 0.00119 -0.00185 0.00283 0.00110 -0.21648 D54 2.19534 0.00077 0.00271 0.03465 0.03740 2.23274 Item Value Threshold Converged? Maximum Force 0.010797 0.000450 NO RMS Force 0.002734 0.000300 NO Maximum Displacement 0.085317 0.001800 NO RMS Displacement 0.020462 0.001200 NO Predicted change in Energy=-2.014353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709802 -0.701665 -0.000122 2 6 0 0.711150 0.714346 -0.000083 3 6 0 1.945942 1.391888 -0.000200 4 6 0 3.157358 0.703213 -0.000355 5 6 0 3.155816 -0.692100 -0.000397 6 6 0 1.943812 -1.378895 -0.000280 7 6 0 -0.506312 -1.531651 -0.000001 8 6 0 -0.497851 1.542594 0.000069 9 1 0 1.955550 2.480303 -0.000168 10 1 0 4.096166 1.255063 -0.000444 11 1 0 4.093472 -1.245885 -0.000520 12 1 0 1.951500 -2.467139 -0.000312 13 1 0 -0.702060 -2.117916 -0.889954 14 1 0 -0.702361 2.120178 -0.890725 15 16 0 -2.172863 -0.019993 0.000280 16 8 0 -2.846108 -0.027300 1.259156 17 8 0 -2.846478 -0.027234 -1.258398 18 1 0 -0.702135 2.120184 0.890911 19 1 0 -0.701829 -2.117990 0.889955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416012 0.000000 3 C 2.431257 1.408466 0.000000 4 C 2.822094 2.446234 1.393486 0.000000 5 C 2.446033 2.820369 2.409731 1.395313 0.000000 6 C 1.407630 2.429221 2.770785 2.409952 1.393069 7 C 1.472348 2.554744 3.815840 4.291515 3.757130 8 C 2.548553 1.465495 2.448436 3.750349 4.282889 9 H 3.417135 2.160356 1.088457 2.145319 3.391870 10 H 3.911042 3.427931 2.154572 1.088989 2.162337 11 H 3.427156 3.909298 3.401431 2.162242 1.088980 12 H 2.158405 3.414721 3.859031 3.391935 2.145027 13 H 2.188817 3.287969 4.485789 4.862639 4.208024 14 H 3.278746 2.183488 2.887378 4.206897 4.856657 15 S 2.962167 2.976035 4.354075 5.379060 5.370898 16 O 3.832107 3.845751 5.154010 6.177510 6.168592 17 O 3.832133 3.845779 5.154054 6.177563 6.168642 18 H 3.278771 2.183489 2.887353 4.206881 4.856661 19 H 2.188815 3.287978 4.485790 4.862629 4.208006 6 7 8 9 10 6 C 0.000000 7 C 2.454882 0.000000 8 C 3.807469 3.074256 0.000000 9 H 3.859217 4.707074 2.626495 0.000000 10 H 3.401524 5.380388 4.603006 2.466465 0.000000 11 H 2.153771 4.608653 5.371765 4.295951 2.500950 12 H 1.088271 2.629825 4.698647 4.947444 4.295856 13 H 2.887613 1.083531 3.772688 5.385000 5.932216 14 H 4.476454 3.763997 1.081176 2.826177 4.956499 15 S 4.335162 2.250000 2.290708 4.826518 6.397381 16 O 5.133841 3.053390 3.092601 5.561465 7.171207 17 O 5.133881 3.053393 3.092596 5.561508 7.171265 18 H 4.476473 3.764036 1.081176 2.826128 4.956474 19 H 2.887594 1.083532 3.772715 5.385005 5.932205 11 12 13 14 15 11 H 0.000000 12 H 2.465665 0.000000 13 H 4.954660 2.820426 0.000000 14 H 5.926454 5.373945 4.238094 0.000000 15 S 6.385121 4.795717 2.712390 2.745287 0.000000 16 O 7.157479 5.527759 3.685959 3.718777 1.427614 17 O 7.157533 5.527795 3.017488 3.056763 1.427614 18 H 5.926459 5.373974 4.597061 1.781636 2.745291 19 H 4.954637 2.820397 1.779908 4.597052 2.712388 16 17 18 19 16 O 0.000000 17 O 2.517554 0.000000 18 H 3.056781 3.718755 0.000000 19 H 3.017486 3.685946 4.238174 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 0.787455 -0.702617 -0.000134 2 6 0 0.799530 0.713343 -0.000095 3 6 0 2.039420 1.381512 -0.000212 4 6 0 3.245584 0.683679 -0.000368 5 6 0 3.233471 -0.711582 -0.000409 6 6 0 2.016299 -1.389176 -0.000292 7 6 0 -0.434912 -1.523366 -0.000013 8 6 0 -0.403161 1.550727 0.000057 9 1 0 2.057273 2.469823 -0.000180 10 1 0 4.188545 1.228401 -0.000457 11 1 0 4.166905 -1.272455 -0.000532 12 1 0 2.015743 -2.477447 -0.000324 13 1 0 -0.635095 -2.108131 -0.889966 14 1 0 -0.603290 2.129843 -0.890738 15 16 0 -2.089963 0.000874 0.000268 16 8 0 -2.763244 -0.001333 1.259144 17 8 0 -2.763614 -0.001264 -1.258410 18 1 0 -0.603064 2.129848 0.890898 19 1 0 -0.634865 -2.108207 0.889942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3620988 0.5929985 0.5273000 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 331.4698409977 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000247 Ang= 0.03 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) = 0.753795753798E-02 A.U. after 17 cycles NFock= 16 Conv=0.20D-08 -V/T= 1.0002 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 -0.005165321 -0.001969920 0.000000551 2 6 -0.002245307 0.000280210 0.000000141 3 6 0.000147560 0.000833928 0.000000078 4 6 0.000383528 0.001896770 -0.000000004 5 6 0.000840591 -0.001737060 -0.000000156 6 6 -0.000485944 -0.001644282 0.000000212 7 6 -0.054189157 0.051114704 0.000009431 8 6 -0.056401412 -0.050728255 0.000007027 9 1 -0.000550787 0.000944540 0.000000064 10 1 0.000013429 -0.000369926 -0.000000003 11 1 0.000067510 0.000376975 0.000000002 12 1 -0.000385454 -0.001140848 -0.000000001 13 1 0.000627595 0.002128282 -0.001586701 14 1 -0.000012199 -0.001724684 -0.001978179 15 16 0.111174356 0.000923001 -0.000016200 16 8 0.002781738 0.000206717 -0.002665970 17 8 0.002782538 0.000206469 0.002665028 18 1 -0.000011514 -0.001724530 0.001978254 19 1 0.000628252 0.002127908 0.001586426 ------------------------------------------------------------------- Cartesian Forces: Max 0.111174356 RMS 0.020422043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075174249 RMS 0.010426375 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-03 DEPred=-2.01D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7781D-01 Trust test= 1.22D+00 RLast= 2.26D-01 DXMaxT set to 6.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.01526 0.01781 0.01979 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02137 0.02141 Eigenvalues --- 0.03298 0.03795 0.05675 0.06233 0.06641 Eigenvalues --- 0.06873 0.07148 0.07766 0.08224 0.10148 Eigenvalues --- 0.11168 0.11438 0.15999 0.16000 0.16002 Eigenvalues --- 0.16074 0.22000 0.22777 0.23645 0.24299 Eigenvalues --- 0.24680 0.32040 0.32601 0.32602 0.32660 Eigenvalues --- 0.34873 0.34875 0.34983 0.35114 0.38083 Eigenvalues --- 0.39804 0.41694 0.43958 0.45446 0.46114 Eigenvalues --- 0.48311 0.58747 0.91679 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92146490D-04 EMin= 6.14614291D-03 Quartic linear search produced a step of 0.31917. Iteration 1 RMS(Cart)= 0.00974102 RMS(Int)= 0.00015186 Iteration 2 RMS(Cart)= 0.00010149 RMS(Int)= 0.00010644 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010644 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67587 -0.00658 -0.00504 0.00720 0.00216 2.67803 R2 2.66004 0.00022 -0.00428 0.00843 0.00416 2.66419 R3 2.78233 -0.00959 0.00115 -0.00919 -0.00803 2.77431 R4 2.66161 -0.00002 -0.00192 0.00548 0.00357 2.66518 R5 2.76938 -0.00540 -0.00193 -0.00032 -0.00226 2.76713 R6 2.63331 0.00144 -0.00361 0.00483 0.00121 2.63452 R7 2.05689 0.00094 0.00013 0.00332 0.00344 2.06033 R8 2.63676 0.00355 0.00320 0.00400 0.00719 2.64395 R9 2.05789 -0.00018 -0.00004 -0.00068 -0.00073 2.05717 R10 2.63252 0.00177 -0.00390 0.00607 0.00217 2.63469 R11 2.05787 -0.00013 -0.00005 -0.00052 -0.00057 2.05730 R12 2.05653 0.00114 0.00001 0.00413 0.00414 2.06068 R13 2.04758 0.00004 -0.00783 0.00376 -0.00407 2.04351 R14 4.25188 -0.07424 0.00000 0.00000 0.00000 4.25188 R15 2.04758 0.00004 -0.00783 0.00376 -0.00407 2.04351 R16 2.04313 0.00071 -0.00690 0.00512 -0.00178 2.04135 R17 4.32881 -0.07517 0.00000 0.00000 0.00000 4.32881 R18 2.04313 0.00071 -0.00690 0.00512 -0.00178 2.04135 R19 2.69780 -0.00366 -0.00514 -0.00270 -0.00785 2.68995 R20 2.69780 -0.00366 -0.00514 -0.00270 -0.00784 2.68995 A1 2.07177 0.00280 0.00034 0.00240 0.00272 2.07449 A2 2.17063 -0.00779 0.00193 0.00179 0.00379 2.17442 A3 2.04079 0.00498 -0.00227 -0.00418 -0.00651 2.03428 A4 2.07360 0.00221 -0.00154 0.00083 -0.00071 2.07289 A5 2.17048 -0.00806 0.00047 0.00204 0.00256 2.17304 A6 2.03911 0.00585 0.00106 -0.00287 -0.00185 2.03726 A7 2.12281 -0.00234 0.00290 -0.00342 -0.00052 2.12230 A8 2.08148 0.00060 -0.00374 -0.00066 -0.00440 2.07708 A9 2.07890 0.00175 0.00084 0.00408 0.00492 2.08381 A10 2.08662 0.00014 -0.00227 0.00319 0.00091 2.08753 A11 2.09325 0.00027 0.00052 0.00167 0.00219 2.09544 A12 2.10332 -0.00040 0.00175 -0.00486 -0.00310 2.10021 A13 2.08745 -0.00009 -0.00223 0.00207 -0.00016 2.08728 A14 2.10317 -0.00032 0.00182 -0.00464 -0.00282 2.10036 A15 2.09256 0.00042 0.00041 0.00257 0.00298 2.09555 A16 2.12412 -0.00272 0.00280 -0.00506 -0.00224 2.12188 A17 2.07979 0.00096 -0.00419 0.00195 -0.00225 2.07754 A18 2.07928 0.00176 0.00139 0.00311 0.00449 2.08377 A19 2.04222 -0.00069 -0.00229 -0.00675 -0.00935 2.03287 A20 1.80601 0.00044 -0.00198 -0.00230 -0.00439 1.80163 A21 2.04222 -0.00069 -0.00229 -0.00675 -0.00935 2.03287 A22 1.80268 -0.00047 -0.00977 -0.00268 -0.01263 1.79004 A23 1.92753 0.00174 0.02126 0.01955 0.04074 1.96827 A24 1.80267 -0.00047 -0.00976 -0.00268 -0.01263 1.79005 A25 2.04641 -0.00025 0.00017 -0.00402 -0.00436 2.04205 A26 1.79027 -0.00036 -0.00044 -0.00488 -0.00540 1.78487 A27 2.04641 -0.00025 0.00017 -0.00402 -0.00437 2.04205 A28 1.79894 -0.00048 -0.01424 -0.00432 -0.01870 1.78025 A29 1.93664 0.00147 0.02133 0.01804 0.03883 1.97547 A30 1.79895 -0.00048 -0.01424 -0.00432 -0.01869 1.78026 A31 1.48739 0.01577 0.00001 0.00336 0.00344 1.49083 A32 1.92407 -0.00392 -0.00524 -0.00047 -0.00574 1.91833 A33 1.92407 -0.00392 -0.00524 -0.00047 -0.00575 1.91833 A34 1.92667 -0.00404 -0.00375 -0.00398 -0.00777 1.91889 A35 1.92666 -0.00404 -0.00375 -0.00398 -0.00777 1.91889 A36 2.15906 0.00374 0.01302 0.00479 0.01786 2.17691 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 1.96860 -0.00061 -0.01447 -0.00798 -0.02243 1.94617 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 -1.96864 0.00061 0.01447 0.00796 0.02242 -1.94622 D12 -1.17299 -0.00061 -0.01447 -0.00798 -0.02243 -1.19543 D13 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 D14 1.17295 0.00061 0.01447 0.00796 0.02242 1.19537 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.95576 0.00093 0.01756 0.01020 0.02787 -1.92789 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D21 1.95583 -0.00093 -0.01756 -0.01019 -0.02786 1.92797 D22 1.18583 0.00093 0.01757 0.01020 0.02787 1.21370 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.18576 -0.00093 -0.01756 -0.01019 -0.02786 -1.21362 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 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D38 -1.91961 -0.00122 0.00428 0.00305 0.00731 -1.91230 D39 1.91966 0.00122 -0.00428 -0.00304 -0.00730 1.91236 D40 -2.13699 0.00078 0.00794 0.00969 0.01756 -2.11943 D41 2.22656 -0.00044 0.01222 0.01274 0.02487 2.25142 D42 -0.21736 0.00200 0.00366 0.00664 0.01026 -0.20711 D43 2.13705 -0.00078 -0.00794 -0.00968 -0.01755 2.11950 D44 0.21741 -0.00200 -0.00366 -0.00663 -0.01024 0.20717 D45 -2.22651 0.00044 -0.01222 -0.01273 -0.02485 -2.25136 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D47 1.91695 0.00139 -0.00579 0.00054 -0.00523 1.91172 D48 -1.91702 -0.00139 0.00579 -0.00055 0.00523 -1.91179 D49 2.13340 -0.00063 -0.00614 -0.00825 -0.01438 2.11902 D50 -2.23281 0.00076 -0.01194 -0.00771 -0.01961 -2.25242 D51 0.21641 -0.00202 -0.00035 -0.00879 -0.00915 0.20727 D52 -2.13346 0.00063 0.00614 0.00824 0.01437 -2.11909 D53 -0.21648 0.00202 0.00035 0.00879 0.00914 -0.20734 D54 2.23274 -0.00076 0.01194 0.00770 0.01960 2.25234 Item Value Threshold Converged? Maximum Force 0.005701 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.036630 0.001800 NO RMS Displacement 0.009751 0.001200 NO Predicted change in Energy=-3.574059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706386 -0.700783 -0.000123 2 6 0 0.707768 0.716371 -0.000085 3 6 0 1.944710 1.393915 -0.000200 4 6 0 3.155823 0.703407 -0.000354 5 6 0 3.153805 -0.695709 -0.000394 6 6 0 1.940457 -1.382462 -0.000278 7 6 0 -0.503094 -1.532936 -0.000006 8 6 0 -0.498106 1.547060 0.000066 9 1 0 1.950337 2.484181 -0.000170 10 1 0 4.096191 1.251831 -0.000442 11 1 0 4.092571 -1.247015 -0.000514 12 1 0 1.942713 -2.472923 -0.000308 13 1 0 -0.699205 -2.098532 -0.900571 14 1 0 -0.711215 2.102366 -0.901668 15 16 0 -2.168706 -0.020244 0.000284 16 8 0 -2.828765 -0.026176 1.261446 17 8 0 -2.829147 -0.026111 -1.260679 18 1 0 -0.710981 2.102378 0.901848 19 1 0 -0.698969 -2.098618 0.900557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417155 0.000000 3 C 2.433354 1.410352 0.000000 4 C 2.823383 2.448089 1.394129 0.000000 5 C 2.447425 2.824370 2.414216 1.399118 0.000000 6 C 1.409829 2.434055 2.776381 2.414118 1.394218 7 C 1.468100 2.554519 3.815522 4.288228 3.751514 8 C 2.550215 1.464300 2.447612 3.750059 4.285611 9 H 3.419271 2.160817 1.090280 2.150430 3.400005 10 H 3.911967 3.430471 2.156167 1.088605 2.163563 11 H 3.429959 3.913027 3.404088 2.163710 1.088678 12 H 2.160784 3.420042 3.866839 3.400105 2.150636 13 H 2.177199 3.273244 4.471929 4.849999 4.198085 14 H 3.268031 2.178841 2.892834 4.209921 4.855914 15 S 2.954536 2.969293 4.349717 5.373479 5.365200 16 O 3.813652 3.827519 5.137556 6.159523 6.150745 17 O 3.813683 3.827550 5.137606 6.159584 6.150804 18 H 3.268056 2.178841 2.892803 4.209900 4.855914 19 H 2.177197 3.273260 4.471934 4.849990 4.198063 6 7 8 9 10 6 C 0.000000 7 C 2.448180 0.000000 8 C 3.811652 3.080000 0.000000 9 H 3.866656 4.707075 2.621654 0.000000 10 H 3.403923 5.376649 4.603773 2.474545 0.000000 11 H 2.156372 4.604551 5.374120 4.302439 2.498849 12 H 1.090463 2.620219 4.702963 4.957110 4.302472 13 H 2.879427 1.081377 3.760575 5.369549 5.918699 14 H 4.470783 3.751231 1.080234 2.835903 4.964552 15 S 4.329071 2.250000 2.290708 4.820649 6.392739 16 O 5.116341 3.044723 3.081903 5.543770 7.154068 17 O 5.116387 3.044723 3.081898 5.543818 7.154134 18 H 4.470802 3.751275 1.080234 2.835846 4.964520 19 H 2.879401 1.081378 3.760611 5.369560 5.918688 11 12 13 14 15 11 H 0.000000 12 H 2.474821 0.000000 13 H 4.949374 2.816092 0.000000 14 H 5.925099 5.365544 4.200916 0.000000 15 S 6.380325 4.787421 2.700047 2.728236 0.000000 16 O 7.140580 5.508685 3.674780 3.700510 1.423462 17 O 7.140644 5.508727 2.993536 3.024060 1.423462 18 H 5.925099 5.365572 4.571269 1.803517 2.728242 19 H 4.949345 2.816052 1.801129 4.571262 2.700048 16 17 18 19 16 O 0.000000 17 O 2.522125 0.000000 18 H 3.024080 3.700489 0.000000 19 H 2.993542 3.674763 4.201013 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 0.781664 -0.701435 -0.000136 2 6 0 0.792960 0.715675 -0.000099 3 6 0 2.034612 1.384550 -0.000214 4 6 0 3.240865 0.685586 -0.000367 5 6 0 3.229059 -0.713482 -0.000407 6 6 0 2.010937 -1.391730 -0.000291 7 6 0 -0.433607 -1.525106 -0.000019 8 6 0 -0.407073 1.554779 0.000053 9 1 0 2.047866 2.474749 -0.000183 10 1 0 4.185046 1.227419 -0.000455 11 1 0 4.163946 -1.271341 -0.000528 12 1 0 2.005565 -2.482181 -0.000322 13 1 0 -0.633670 -2.089317 -0.900585 14 1 0 -0.616292 2.111563 -0.901682 15 16 0 -2.088596 -0.000799 0.000271 16 8 0 -2.748681 -0.002114 1.261433 17 8 0 -2.749062 -0.002047 -1.260692 18 1 0 -0.616058 2.111573 0.901835 19 1 0 -0.633434 -2.089405 0.900544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3568735 0.5957963 0.5295387 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 331.7340374050 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000209 Ang= 0.02 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) = 0.716554184908E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0002 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 -0.000709488 0.000176815 0.000000070 2 6 0.000687671 -0.000881248 -0.000000282 3 6 0.000176531 -0.000227367 0.000000066 4 6 -0.001097168 -0.000528468 0.000000117 5 6 -0.001099048 0.000464336 0.000000120 6 6 0.000458158 0.000138848 0.000000123 7 6 -0.056000771 0.053116063 0.000009880 8 6 -0.056980461 -0.053650439 0.000007530 9 1 -0.000088135 -0.000133842 -0.000000010 10 1 -0.000074662 -0.000242281 -0.000000006 11 1 -0.000123594 0.000272257 0.000000028 12 1 -0.000030818 0.000234520 0.000000020 13 1 0.000077318 -0.000226504 -0.001028579 14 1 0.000224952 0.000192009 -0.000875466 15 16 0.114255306 0.001196978 -0.000017237 16 8 0.000010541 0.000066549 0.000064987 17 8 0.000010567 0.000066474 -0.000065024 18 1 0.000225292 0.000192183 0.000875311 19 1 0.000077808 -0.000226883 0.001028352 ------------------------------------------------------------------- Cartesian Forces: Max 0.114255306 RMS 0.021004363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073497223 RMS 0.010174885 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.72D-04 DEPred=-3.57D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.1399D+00 3.5735D-01 Trust test= 1.04D+00 RLast= 1.19D-01 DXMaxT set to 6.78D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00615 0.01529 0.01781 0.01979 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02137 0.02141 Eigenvalues --- 0.03359 0.03572 0.05832 0.06240 0.06679 Eigenvalues --- 0.06844 0.07107 0.07755 0.08088 0.10257 Eigenvalues --- 0.11122 0.11422 0.15955 0.16000 0.16000 Eigenvalues --- 0.16104 0.22000 0.22670 0.23472 0.24296 Eigenvalues --- 0.24734 0.32581 0.32601 0.32602 0.32716 Eigenvalues --- 0.34873 0.34876 0.34983 0.35091 0.38140 Eigenvalues --- 0.39897 0.41714 0.43914 0.45218 0.46099 Eigenvalues --- 0.48194 0.58836 0.91763 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.83311171D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05952 -0.05952 Iteration 1 RMS(Cart)= 0.00216466 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67803 -0.00849 0.00013 -0.00201 -0.00188 2.67616 R2 2.66419 -0.00116 0.00025 -0.00099 -0.00074 2.66345 R3 2.77431 -0.00533 -0.00048 -0.00240 -0.00288 2.77143 R4 2.66518 -0.00144 0.00021 -0.00177 -0.00155 2.66363 R5 2.76713 -0.00414 -0.00013 -0.00050 -0.00063 2.76649 R6 2.63452 -0.00071 0.00007 -0.00269 -0.00261 2.63191 R7 2.06033 -0.00013 0.00020 -0.00045 -0.00025 2.06008 R8 2.64395 -0.00013 0.00043 -0.00275 -0.00232 2.64163 R9 2.05717 -0.00019 -0.00004 -0.00055 -0.00059 2.05657 R10 2.63469 -0.00076 0.00013 -0.00277 -0.00264 2.63205 R11 2.05730 -0.00024 -0.00003 -0.00072 -0.00076 2.05655 R12 2.06068 -0.00023 0.00025 -0.00076 -0.00051 2.06017 R13 2.04351 0.00096 -0.00024 0.00306 0.00282 2.04633 R14 4.25188 -0.07287 0.00000 0.00000 0.00000 4.25188 R15 2.04351 0.00096 -0.00024 0.00306 0.00282 2.04633 R16 2.04135 0.00079 -0.00011 0.00236 0.00225 2.04360 R17 4.32881 -0.07350 0.00000 0.00000 0.00000 4.32881 R18 2.04135 0.00079 -0.00011 0.00236 0.00225 2.04360 R19 2.68995 0.00005 -0.00047 0.00013 -0.00034 2.68962 R20 2.68995 0.00005 -0.00047 0.00013 -0.00034 2.68962 A1 2.07449 0.00186 0.00016 0.00000 0.00016 2.07465 A2 2.17442 -0.00796 0.00023 0.00091 0.00115 2.17557 A3 2.03428 0.00610 -0.00039 -0.00092 -0.00131 2.03296 A4 2.07289 0.00205 -0.00004 0.00101 0.00097 2.07386 A5 2.17304 -0.00797 0.00015 0.00082 0.00098 2.17402 A6 2.03726 0.00592 -0.00011 -0.00183 -0.00195 2.03531 A7 2.12230 -0.00202 -0.00003 -0.00159 -0.00162 2.12068 A8 2.07708 0.00092 -0.00026 0.00044 0.00018 2.07725 A9 2.08381 0.00110 0.00029 0.00115 0.00144 2.08525 A10 2.08753 0.00004 0.00005 0.00090 0.00095 2.08848 A11 2.09544 0.00015 0.00013 0.00069 0.00082 2.09626 A12 2.10021 -0.00020 -0.00018 -0.00159 -0.00177 2.09844 A13 2.08728 0.00006 -0.00001 0.00106 0.00105 2.08833 A14 2.10036 -0.00021 -0.00017 -0.00167 -0.00184 2.09852 A15 2.09555 0.00015 0.00018 0.00061 0.00079 2.09633 A16 2.12188 -0.00200 -0.00013 -0.00139 -0.00152 2.12036 A17 2.07754 0.00097 -0.00013 0.00072 0.00059 2.07813 A18 2.08377 0.00103 0.00027 0.00066 0.00093 2.08470 A19 2.03287 -0.00021 -0.00056 -0.00156 -0.00213 2.03074 A20 1.80163 0.00027 -0.00026 -0.00068 -0.00095 1.80068 A21 2.03287 -0.00021 -0.00056 -0.00156 -0.00213 2.03074 A22 1.79004 -0.00004 -0.00075 0.00029 -0.00047 1.78958 A23 1.96827 0.00029 0.00242 0.00326 0.00568 1.97396 A24 1.79005 -0.00004 -0.00075 0.00029 -0.00047 1.78958 A25 2.04205 -0.00023 -0.00026 -0.00241 -0.00269 2.03936 A26 1.78487 0.00010 -0.00032 -0.00117 -0.00150 1.78337 A27 2.04205 -0.00023 -0.00026 -0.00241 -0.00269 2.03936 A28 1.78025 0.00010 -0.00111 0.00176 0.00064 1.78089 A29 1.97547 0.00027 0.00231 0.00332 0.00562 1.98109 A30 1.78026 0.00010 -0.00111 0.00176 0.00064 1.78090 A31 1.49083 0.01556 0.00020 0.00012 0.00031 1.49114 A32 1.91833 -0.00351 -0.00034 0.00032 -0.00002 1.91831 A33 1.91833 -0.00351 -0.00034 0.00032 -0.00002 1.91831 A34 1.91889 -0.00356 -0.00046 -0.00051 -0.00097 1.91792 A35 1.91889 -0.00356 -0.00046 -0.00051 -0.00097 1.91792 A36 2.17691 0.00269 0.00106 0.00022 0.00128 2.17820 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 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94617 0.00003 -0.00134 -0.00078 -0.00211 1.94406 D10 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 -1.94622 -0.00003 0.00133 0.00077 0.00210 -1.94413 D12 -1.19543 0.00003 -0.00134 -0.00078 -0.00211 -1.19754 D13 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D14 1.19537 -0.00003 0.00133 0.00077 0.00210 1.19746 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.92789 -0.00008 0.00166 -0.00036 0.00130 -1.92659 D20 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D21 1.92797 0.00008 -0.00166 0.00037 -0.00129 1.92668 D22 1.21370 -0.00008 0.00166 -0.00036 0.00130 1.21500 D23 -3.14156 0.00000 0.00000 0.00000 0.00001 -3.14155 D24 -1.21362 0.00008 -0.00166 0.00037 -0.00129 -1.21491 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 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D38 -1.91230 -0.00159 0.00044 0.00050 0.00093 -1.91137 D39 1.91236 0.00159 -0.00043 -0.00048 -0.00092 1.91144 D40 -2.11943 0.00014 0.00105 0.00188 0.00293 -2.11651 D41 2.25142 -0.00145 0.00148 0.00237 0.00385 2.25527 D42 -0.20711 0.00174 0.00061 0.00140 0.00200 -0.20511 D43 2.11950 -0.00014 -0.00104 -0.00187 -0.00291 2.11659 D44 0.20717 -0.00174 -0.00061 -0.00138 -0.00199 0.20518 D45 -2.25136 0.00145 -0.00148 -0.00236 -0.00384 -2.25520 D46 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D47 1.91172 0.00166 -0.00031 0.00035 0.00004 1.91176 D48 -1.91179 -0.00166 0.00031 -0.00036 -0.00005 -1.91184 D49 2.11902 -0.00018 -0.00086 -0.00241 -0.00327 2.11575 D50 -2.25242 0.00148 -0.00117 -0.00205 -0.00322 -2.25563 D51 0.20727 -0.00184 -0.00054 -0.00277 -0.00331 0.20395 D52 -2.11909 0.00018 0.00086 0.00240 0.00325 -2.11584 D53 -0.20734 0.00184 0.00054 0.00276 0.00330 -0.20404 D54 2.25234 -0.00148 0.00117 0.00204 0.00321 2.25555 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.006480 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-2.228068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705742 -0.700708 -0.000124 2 6 0 0.707367 0.715452 -0.000087 3 6 0 1.943049 1.393588 -0.000200 4 6 0 3.152394 0.702774 -0.000351 5 6 0 3.150562 -0.695112 -0.000390 6 6 0 1.939242 -1.382612 -0.000276 7 6 0 -0.501669 -1.533179 -0.000011 8 6 0 -0.497273 1.547341 0.000062 9 1 0 1.947998 2.483725 -0.000171 10 1 0 4.093390 1.249498 -0.000438 11 1 0 4.090068 -1.244364 -0.000508 12 1 0 1.941775 -2.472803 -0.000306 13 1 0 -0.696666 -2.097315 -0.903523 14 1 0 -0.708249 2.101445 -0.904339 15 16 0 -2.167330 -0.020541 0.000289 16 8 0 -2.826497 -0.025651 1.261720 17 8 0 -2.826891 -0.025587 -1.260937 18 1 0 -0.708011 2.101464 0.904508 19 1 0 -0.696426 -2.097413 0.903493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416162 0.000000 3 C 2.432490 1.409531 0.000000 4 C 2.820615 2.445060 1.392745 0.000000 5 C 2.444826 2.821151 2.412625 1.397888 0.000000 6 C 1.409438 2.432980 2.776203 2.412587 1.392822 7 C 1.466577 2.553059 3.813477 4.283884 3.747152 8 C 2.549700 1.463966 2.445160 3.746113 4.281973 9 H 3.418159 2.160082 1.090148 2.149966 3.398700 10 H 3.908895 3.427879 2.155163 1.088292 2.161118 11 H 3.427714 3.909417 3.401247 2.161152 1.088278 12 H 2.160578 3.418879 3.866391 3.398513 2.149733 13 H 2.175636 3.270958 4.468836 4.844738 4.193208 14 H 3.266350 2.177755 2.889275 4.204526 4.850596 15 S 2.952485 2.967418 4.346835 5.368673 5.360506 16 O 3.811124 3.824865 5.133737 6.153907 6.145432 17 O 3.811159 3.824900 5.133794 6.153977 6.145501 18 H 3.266379 2.177755 2.889239 4.204501 4.850594 19 H 2.175634 3.270979 4.468845 4.844729 4.193182 6 7 8 9 10 6 C 0.000000 7 C 2.445550 0.000000 8 C 3.810673 3.080523 0.000000 9 H 3.866347 4.704932 2.618428 0.000000 10 H 3.401228 5.371951 4.600314 2.475080 0.000000 11 H 2.155264 4.600811 5.370038 4.299664 2.493864 12 H 1.090194 2.617883 4.702181 4.956531 4.299415 13 H 2.876573 1.082871 3.760285 5.366211 5.912813 14 H 4.468243 3.751130 1.081427 2.831838 4.959696 15 S 4.326566 2.250000 2.290708 4.817392 6.388240 16 O 5.113340 3.044574 3.080807 5.539417 7.148698 17 O 5.113395 3.044573 3.080802 5.539471 7.148775 18 H 4.468263 3.751182 1.081427 2.831775 4.959659 19 H 2.876541 1.082871 3.760329 5.366228 5.912803 11 12 13 14 15 11 H 0.000000 12 H 2.474717 0.000000 13 H 4.945279 2.813923 0.000000 14 H 5.919054 5.363175 4.198777 0.000000 15 S 6.375952 4.785220 2.700503 2.729486 0.000000 16 O 7.135640 5.506149 3.676445 3.701801 1.423284 17 O 7.135714 5.506199 2.992935 3.023255 1.423284 18 H 5.919052 5.363206 4.571527 1.808847 2.729493 19 H 4.945244 2.813873 1.807017 4.571521 2.700505 16 17 18 19 16 O 0.000000 17 O 2.522657 0.000000 18 H 3.023277 3.701777 0.000000 19 H 2.992946 3.676425 4.198893 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 0.780969 -0.701237 -0.000139 2 6 0 0.792363 0.714879 -0.000102 3 6 0 2.032694 1.384474 -0.000216 4 6 0 3.237244 0.685334 -0.000366 5 6 0 3.225769 -0.712507 -0.000405 6 6 0 2.009735 -1.391634 -0.000292 7 6 0 -0.432156 -1.525358 -0.000026 8 6 0 -0.406509 1.555058 0.000047 9 1 0 2.045163 2.474551 -0.000186 10 1 0 4.181989 1.225553 -0.000453 11 1 0 4.161464 -1.268226 -0.000524 12 1 0 2.004748 -2.481816 -0.000322 13 1 0 -0.631041 -2.088136 -0.903539 14 1 0 -0.613658 2.110605 -0.904355 15 16 0 -2.087342 -0.001266 0.000274 16 8 0 -2.746530 -0.001829 1.261705 17 8 0 -2.746923 -0.001762 -1.260952 18 1 0 -0.613420 2.110622 0.904492 19 1 0 -0.630802 -2.088235 0.903478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3570443 0.5967178 0.5303218 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 331.8455050848 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000038 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) = 0.714309319540E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0002 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 -0.000499250 0.000126781 -0.000000013 2 6 -0.000058586 -0.000485826 -0.000000198 3 6 0.000029881 0.000620760 0.000000151 4 6 0.000159884 0.000386378 -0.000000003 5 6 0.000112536 -0.000400847 -0.000000033 6 6 0.000074049 -0.000544494 0.000000176 7 6 -0.057116283 0.052201588 0.000010315 8 6 -0.057349214 -0.053344959 0.000007832 9 1 -0.000024254 -0.000002758 -0.000000008 10 1 0.000153471 0.000034369 -0.000000025 11 1 0.000143245 -0.000031161 -0.000000015 12 1 -0.000039954 0.000050019 0.000000011 13 1 0.000034385 -0.000106531 -0.000183244 14 1 0.000128455 0.000085725 -0.000134635 15 16 0.114376227 0.001429615 -0.000017854 16 8 -0.000143925 0.000001160 0.000183044 17 8 -0.000143954 0.000001111 -0.000183053 18 1 0.000128632 0.000085940 0.000134501 19 1 0.000034656 -0.000106870 0.000183050 ------------------------------------------------------------------- Cartesian Forces: Max 0.114376227 RMS 0.021029526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073397374 RMS 0.010155283 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.24D-05 DEPred=-2.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.1399D+00 5.4396D-02 Trust test= 1.01D+00 RLast= 1.81D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00615 0.01530 0.01781 0.01979 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02137 0.02141 Eigenvalues --- 0.03365 0.03603 0.05853 0.06235 0.06657 Eigenvalues --- 0.06844 0.07101 0.07275 0.07930 0.10239 Eigenvalues --- 0.11116 0.11418 0.15773 0.16000 0.16002 Eigenvalues --- 0.16108 0.21634 0.22002 0.23147 0.24317 Eigenvalues --- 0.24707 0.30107 0.32601 0.32602 0.32647 Eigenvalues --- 0.34873 0.34979 0.35066 0.35140 0.38078 Eigenvalues --- 0.40138 0.41785 0.43566 0.45349 0.46088 Eigenvalues --- 0.53137 0.68743 0.92476 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.61188756D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99912 0.00936 -0.00848 Iteration 1 RMS(Cart)= 0.00055599 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67616 -0.00755 0.00002 -0.00017 -0.00015 2.67601 R2 2.66345 -0.00005 0.00004 0.00058 0.00062 2.66407 R3 2.77143 -0.00398 -0.00007 -0.00061 -0.00067 2.77076 R4 2.66363 0.00000 0.00003 0.00064 0.00067 2.66430 R5 2.76649 -0.00352 -0.00002 0.00053 0.00051 2.76701 R6 2.63191 0.00083 0.00001 0.00055 0.00056 2.63247 R7 2.06008 0.00000 0.00003 -0.00010 -0.00007 2.06001 R8 2.64163 0.00159 0.00006 0.00109 0.00116 2.64278 R9 2.05657 0.00015 -0.00001 0.00038 0.00038 2.05695 R10 2.63205 0.00081 0.00002 0.00047 0.00049 2.63255 R11 2.05655 0.00014 0.00000 0.00034 0.00033 2.05688 R12 2.06017 -0.00005 0.00004 -0.00027 -0.00023 2.05993 R13 2.04633 0.00020 -0.00004 0.00092 0.00089 2.04722 R14 4.25188 -0.07276 0.00000 0.00000 0.00000 4.25188 R15 2.04633 0.00020 -0.00004 0.00092 0.00089 2.04722 R16 2.04360 0.00013 -0.00002 0.00063 0.00061 2.04421 R17 4.32881 -0.07340 0.00000 0.00000 0.00000 4.32881 R18 2.04360 0.00013 -0.00002 0.00063 0.00061 2.04421 R19 2.68962 0.00023 -0.00007 0.00036 0.00029 2.68991 R20 2.68962 0.00023 -0.00007 0.00036 0.00029 2.68991 A1 2.07465 0.00189 0.00002 0.00016 0.00018 2.07483 A2 2.17557 -0.00825 0.00003 0.00014 0.00018 2.17575 A3 2.03296 0.00636 -0.00005 -0.00030 -0.00036 2.03260 A4 2.07386 0.00198 -0.00001 0.00071 0.00070 2.07457 A5 2.17402 -0.00823 0.00002 0.00004 0.00007 2.17408 A6 2.03531 0.00625 -0.00001 -0.00075 -0.00077 2.03454 A7 2.12068 -0.00176 0.00000 -0.00074 -0.00074 2.11994 A8 2.07725 0.00085 -0.00004 0.00023 0.00020 2.07745 A9 2.08525 0.00090 0.00004 0.00051 0.00055 2.08580 A10 2.08848 -0.00022 0.00001 0.00010 0.00010 2.08859 A11 2.09626 0.00016 0.00002 0.00030 0.00032 2.09658 A12 2.09844 0.00006 -0.00002 -0.00040 -0.00043 2.09802 A13 2.08833 -0.00019 0.00000 0.00028 0.00027 2.08861 A14 2.09852 0.00005 -0.00002 -0.00047 -0.00050 2.09802 A15 2.09633 0.00014 0.00002 0.00020 0.00022 2.09656 A16 2.12036 -0.00171 -0.00002 -0.00050 -0.00052 2.11984 A17 2.07813 0.00081 -0.00002 0.00003 0.00001 2.07813 A18 2.08470 0.00090 0.00004 0.00048 0.00051 2.08521 A19 2.03074 -0.00010 -0.00008 -0.00046 -0.00054 2.03020 A20 1.80068 0.00033 -0.00004 0.00000 -0.00004 1.80064 A21 2.03074 -0.00010 -0.00008 -0.00046 -0.00054 2.03020 A22 1.78958 -0.00007 -0.00011 0.00065 0.00054 1.79012 A23 1.97396 0.00006 0.00034 0.00001 0.00035 1.97430 A24 1.78958 -0.00007 -0.00011 0.00065 0.00055 1.79012 A25 2.03936 -0.00014 -0.00003 -0.00104 -0.00108 2.03828 A26 1.78337 0.00036 -0.00004 -0.00027 -0.00032 1.78305 A27 2.03936 -0.00014 -0.00003 -0.00104 -0.00108 2.03828 A28 1.78089 -0.00003 -0.00016 0.00156 0.00140 1.78229 A29 1.98109 0.00007 0.00032 0.00018 0.00050 1.98158 A30 1.78090 -0.00003 -0.00016 0.00156 0.00140 1.78230 A31 1.49114 0.01579 0.00003 0.00009 0.00010 1.49125 A32 1.91831 -0.00356 -0.00005 0.00020 0.00016 1.91846 A33 1.91831 -0.00356 -0.00005 0.00020 0.00016 1.91846 A34 1.91792 -0.00356 -0.00007 0.00013 0.00007 1.91799 A35 1.91792 -0.00356 -0.00007 0.00013 0.00007 1.91798 A36 2.17820 0.00266 0.00015 -0.00052 -0.00038 2.17782 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 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94406 0.00008 -0.00019 0.00057 0.00038 1.94444 D10 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D11 -1.94413 -0.00008 0.00019 -0.00059 -0.00040 -1.94452 D12 -1.19754 0.00008 -0.00019 0.00057 0.00038 -1.19716 D13 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D14 1.19746 -0.00008 0.00019 -0.00059 -0.00040 1.19707 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.92659 -0.00013 0.00024 -0.00126 -0.00102 -1.92762 D20 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D21 1.92668 0.00013 -0.00024 0.00127 0.00103 1.92772 D22 1.21500 -0.00013 0.00024 -0.00126 -0.00102 1.21398 D23 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D24 -1.21491 0.00013 -0.00024 0.00127 0.00104 -1.21387 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 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D38 -1.91137 -0.00167 0.00006 -0.00017 -0.00011 -1.91148 D39 1.91144 0.00167 -0.00006 0.00019 0.00012 1.91156 D40 -2.11651 0.00001 0.00015 0.00025 0.00040 -2.11611 D41 2.25527 -0.00167 0.00021 0.00007 0.00028 2.25555 D42 -0.20511 0.00168 0.00009 0.00043 0.00051 -0.20459 D43 2.11659 0.00000 -0.00015 -0.00024 -0.00038 2.11620 D44 0.20518 -0.00168 -0.00009 -0.00042 -0.00050 0.20468 D45 -2.25520 0.00167 -0.00021 -0.00006 -0.00026 -2.25546 D46 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D47 1.91176 0.00167 -0.00004 0.00025 0.00020 1.91196 D48 -1.91184 -0.00167 0.00004 -0.00026 -0.00021 -1.91205 D49 2.11575 -0.00003 -0.00012 -0.00065 -0.00077 2.11498 D50 -2.25563 0.00165 -0.00016 -0.00040 -0.00056 -2.25620 D51 0.20395 -0.00170 -0.00007 -0.00090 -0.00098 0.20298 D52 -2.11584 0.00003 0.00012 0.00064 0.00076 -2.11508 D53 -0.20404 0.00170 0.00007 0.00089 0.00096 -0.20308 D54 2.25555 -0.00165 0.00016 0.00038 0.00055 2.25610 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.002272 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-2.286956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705370 -0.700879 -0.000126 2 6 0 0.707135 0.715205 -0.000090 3 6 0 1.942717 1.394261 -0.000200 4 6 0 3.152225 0.703137 -0.000348 5 6 0 3.150348 -0.695361 -0.000386 6 6 0 1.938967 -1.383283 -0.000275 7 6 0 -0.501677 -1.533249 -0.000016 8 6 0 -0.497591 1.547445 0.000058 9 1 0 1.947218 2.484362 -0.000171 10 1 0 4.093643 1.249530 -0.000433 11 1 0 4.090260 -1.244265 -0.000503 12 1 0 1.941204 -2.473350 -0.000305 13 1 0 -0.696027 -2.097711 -0.904027 14 1 0 -0.707051 2.102070 -0.904765 15 16 0 -2.167410 -0.020690 0.000295 16 8 0 -2.826878 -0.025782 1.261741 17 8 0 -2.827287 -0.025718 -1.260938 18 1 0 -0.706809 2.102099 0.904919 19 1 0 -0.695784 -2.097820 0.903980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416084 0.000000 3 C 2.433236 1.409887 0.000000 4 C 2.821056 2.445120 1.393041 0.000000 5 C 2.444984 2.821167 2.413482 1.398499 0.000000 6 C 1.409765 2.433323 2.777547 2.413533 1.393083 7 C 1.466221 2.552797 3.813841 4.283973 3.746911 8 C 2.549917 1.464236 2.445111 3.746200 4.282246 9 H 3.418764 2.160492 1.090110 2.150536 3.399730 10 H 3.909538 3.428403 2.155790 1.088492 2.161575 11 H 3.428228 3.909611 3.402023 2.161546 1.088453 12 H 2.160773 3.419036 3.867612 3.399506 2.150180 13 H 2.175337 3.270850 4.469199 4.844629 4.192583 14 H 3.266470 2.177557 2.887992 4.203450 4.850056 15 S 2.952206 2.967246 4.346864 5.368653 5.360385 16 O 3.811147 3.824987 5.134010 6.154175 6.145611 17 O 3.811188 3.825028 5.134076 6.154257 6.145692 18 H 3.266503 2.177556 2.887951 4.203420 4.850053 19 H 2.175336 3.270876 4.469212 4.844619 4.192552 6 7 8 9 10 6 C 0.000000 7 C 2.445247 0.000000 8 C 3.811296 3.080697 0.000000 9 H 3.867654 4.705135 2.618187 0.000000 10 H 3.402107 5.372228 4.600890 2.476278 0.000000 11 H 2.155780 4.601021 5.370476 4.300615 2.493797 12 H 1.090070 2.617530 4.702607 4.957716 4.300329 13 H 2.875825 1.083340 3.760839 5.366479 5.912820 14 H 4.468467 3.751840 1.081752 2.830120 4.958962 15 S 4.326545 2.250000 2.290708 4.817204 6.388603 16 O 5.113587 3.044840 3.080985 5.539426 7.149344 17 O 5.113651 3.044838 3.080980 5.539489 7.149434 18 H 4.468489 3.751899 1.081752 2.830048 4.958919 19 H 2.875787 1.083340 3.760892 5.366502 5.912810 11 12 13 14 15 11 H 0.000000 12 H 2.475700 0.000000 13 H 4.945025 2.812972 0.000000 14 H 5.918601 5.363374 4.199796 0.000000 15 S 6.376171 4.785003 2.701255 2.730915 0.000000 16 O 7.136159 5.506175 3.677495 3.703400 1.423437 17 O 7.136246 5.506234 2.993795 3.024854 1.423437 18 H 5.918598 5.363407 4.572834 1.809684 2.730922 19 H 4.944983 2.812910 1.808008 4.572829 2.701259 16 17 18 19 16 O 0.000000 17 O 2.522680 0.000000 18 H 3.024879 3.703373 0.000000 19 H 2.993810 3.677470 4.199933 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 0.780757 -0.701371 -0.000144 2 6 0 0.792339 0.714666 -0.000107 3 6 0 2.032599 1.385140 -0.000218 4 6 0 3.237286 0.685647 -0.000365 5 6 0 3.225714 -0.712804 -0.000404 6 6 0 2.009593 -1.392311 -0.000293 7 6 0 -0.432032 -1.525354 -0.000033 8 6 0 -0.406588 1.555238 0.000040 9 1 0 2.044657 2.475184 -0.000188 10 1 0 4.182470 1.225500 -0.000451 11 1 0 4.161798 -1.268211 -0.000520 12 1 0 2.004273 -2.482368 -0.000322 13 1 0 -0.630291 -2.088454 -0.904045 14 1 0 -0.612198 2.111303 -0.904782 15 16 0 -2.087239 -0.001283 0.000277 16 8 0 -2.746727 -0.001802 1.261724 17 8 0 -2.747135 -0.001735 -1.260956 18 1 0 -0.611955 2.111330 0.904902 19 1 0 -0.630048 -2.088565 0.903963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561773 0.5967138 0.5302795 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 331.8245774434 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000006 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) = 0.714058552984E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0002 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 -0.000078803 0.000255265 -0.000000088 2 6 0.000024405 -0.000291968 -0.000000204 3 6 0.000208345 0.000085388 0.000000141 4 6 -0.000117633 0.000093434 0.000000020 5 6 -0.000124784 -0.000088351 0.000000009 6 6 0.000270173 -0.000057266 0.000000190 7 6 -0.057341954 0.051886309 0.000010711 8 6 -0.057132572 -0.053323026 0.000008128 9 1 -0.000002921 -0.000046695 -0.000000005 10 1 0.000016116 -0.000019190 -0.000000011 11 1 0.000023995 0.000013869 -0.000000003 12 1 -0.000007865 0.000036541 0.000000006 13 1 0.000008918 -0.000003695 0.000028182 14 1 0.000049331 -0.000011690 0.000031460 15 16 0.114264332 0.001500590 -0.000018535 16 8 -0.000058866 -0.000007000 0.000071250 17 8 -0.000058876 -0.000007040 -0.000071300 18 1 0.000049504 -0.000011426 -0.000031581 19 1 0.000009154 -0.000004049 -0.000028367 ------------------------------------------------------------------- Cartesian Forces: Max 0.114264332 RMS 0.021004058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073471981 RMS 0.010164025 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-06 DEPred=-2.29D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-03 DXNew= 1.1399D+00 1.5687D-02 Trust test= 1.10D+00 RLast= 5.23D-03 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00615 0.01530 0.01781 0.01979 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02137 0.02141 Eigenvalues --- 0.03364 0.03676 0.05853 0.06179 0.06251 Eigenvalues --- 0.06760 0.06846 0.07101 0.07936 0.10185 Eigenvalues --- 0.11117 0.11417 0.15407 0.16000 0.16000 Eigenvalues --- 0.16112 0.21119 0.22001 0.23079 0.24319 Eigenvalues --- 0.24646 0.31601 0.32601 0.32602 0.32673 Eigenvalues --- 0.34876 0.34990 0.35081 0.35221 0.37660 Eigenvalues --- 0.39916 0.41810 0.43088 0.45637 0.46200 Eigenvalues --- 0.58795 0.68476 0.91213 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.59611145D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13276 -0.11767 -0.02429 0.00920 Iteration 1 RMS(Cart)= 0.00018877 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67601 -0.00773 -0.00007 -0.00030 -0.00036 2.67565 R2 2.66407 -0.00028 0.00003 0.00039 0.00042 2.66449 R3 2.77076 -0.00370 -0.00006 0.00017 0.00011 2.77087 R4 2.66430 -0.00032 0.00003 0.00029 0.00032 2.66462 R5 2.76701 -0.00363 0.00008 0.00031 0.00039 2.76740 R6 2.63247 0.00035 0.00002 -0.00029 -0.00026 2.63220 R7 2.06001 -0.00005 -0.00004 -0.00011 -0.00016 2.05985 R8 2.64278 0.00096 0.00005 0.00010 0.00016 2.64294 R9 2.05695 0.00000 0.00005 0.00000 0.00004 2.05699 R10 2.63255 0.00035 0.00001 -0.00027 -0.00026 2.63228 R11 2.05688 0.00001 0.00004 0.00003 0.00007 2.05695 R12 2.05993 -0.00004 -0.00008 -0.00007 -0.00014 2.05979 R13 2.04722 -0.00002 0.00020 -0.00016 0.00003 2.04725 R14 4.25188 -0.07282 0.00000 0.00000 0.00000 4.25188 R15 2.04722 -0.00002 0.00020 -0.00016 0.00003 2.04725 R16 2.04421 -0.00004 0.00013 -0.00018 -0.00005 2.04416 R17 4.32881 -0.07347 0.00000 0.00000 0.00000 4.32881 R18 2.04421 -0.00004 0.00013 -0.00018 -0.00005 2.04416 R19 2.68991 0.00009 0.00011 0.00003 0.00014 2.69004 R20 2.68991 0.00009 0.00011 0.00003 0.00014 2.69004 A1 2.07483 0.00181 0.00000 -0.00006 -0.00006 2.07477 A2 2.17575 -0.00828 0.00001 0.00004 0.00006 2.17581 A3 2.03260 0.00647 -0.00001 0.00002 0.00000 2.03260 A4 2.07457 0.00183 0.00011 0.00008 0.00019 2.07476 A5 2.17408 -0.00822 0.00000 0.00005 0.00006 2.17415 A6 2.03454 0.00639 -0.00011 -0.00014 -0.00026 2.03428 A7 2.11994 -0.00164 -0.00012 -0.00008 -0.00020 2.11974 A8 2.07745 0.00081 0.00007 -0.00002 0.00005 2.07749 A9 2.08580 0.00082 0.00005 0.00010 0.00015 2.08595 A10 2.08859 -0.00018 0.00002 0.00005 0.00007 2.08866 A11 2.09658 0.00012 0.00003 0.00015 0.00018 2.09677 A12 2.09802 0.00007 -0.00005 -0.00020 -0.00026 2.09776 A13 2.08861 -0.00018 0.00005 0.00005 0.00011 2.08871 A14 2.09802 0.00007 -0.00007 -0.00020 -0.00027 2.09775 A15 2.09656 0.00012 0.00001 0.00015 0.00016 2.09672 A16 2.11984 -0.00163 -0.00007 -0.00005 -0.00012 2.11972 A17 2.07813 0.00081 0.00003 -0.00007 -0.00004 2.07810 A18 2.08521 0.00082 0.00004 0.00011 0.00015 2.08537 A19 2.03020 -0.00006 -0.00002 -0.00007 -0.00009 2.03012 A20 1.80064 0.00030 0.00002 -0.00007 -0.00005 1.80059 A21 2.03020 -0.00006 -0.00002 -0.00007 -0.00009 2.03011 A22 1.79012 -0.00009 0.00018 0.00003 0.00022 1.79034 A23 1.97430 0.00003 -0.00024 0.00015 -0.00009 1.97421 A24 1.79012 -0.00009 0.00018 0.00004 0.00022 1.79034 A25 2.03828 -0.00009 -0.00014 -0.00026 -0.00040 2.03788 A26 1.78305 0.00041 -0.00001 -0.00012 -0.00013 1.78292 A27 2.03828 -0.00009 -0.00014 -0.00026 -0.00040 2.03788 A28 1.78229 -0.00011 0.00037 0.00020 0.00057 1.78286 A29 1.98158 0.00005 -0.00021 0.00033 0.00012 1.98170 A30 1.78230 -0.00011 0.00037 0.00020 0.00057 1.78287 A31 1.49125 0.01579 -0.00001 0.00009 0.00006 1.49131 A32 1.91846 -0.00357 0.00007 -0.00005 0.00002 1.91849 A33 1.91846 -0.00357 0.00007 -0.00005 0.00002 1.91848 A34 1.91799 -0.00357 0.00007 0.00003 0.00010 1.91809 A35 1.91798 -0.00357 0.00007 0.00003 0.00010 1.91809 A36 2.17782 0.00268 -0.00019 -0.00002 -0.00021 2.17761 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94444 0.00005 0.00023 -0.00005 0.00018 1.94462 D10 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D11 -1.94452 -0.00005 -0.00023 0.00003 -0.00020 -1.94472 D12 -1.19716 0.00005 0.00023 -0.00005 0.00018 -1.19698 D13 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D14 1.19707 -0.00005 -0.00023 0.00003 -0.00020 1.19687 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.92762 -0.00008 -0.00037 -0.00005 -0.00042 -1.92804 D20 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D21 1.92772 0.00008 0.00037 0.00007 0.00044 1.92816 D22 1.21398 -0.00008 -0.00037 -0.00005 -0.00042 1.21355 D23 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D24 -1.21387 0.00008 0.00037 0.00007 0.00044 -1.21343 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 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D38 -1.91148 -0.00167 -0.00007 -0.00006 -0.00012 -1.91160 D39 1.91156 0.00167 0.00007 0.00008 0.00014 1.91171 D40 -2.11611 -0.00002 -0.00006 0.00010 0.00004 -2.11607 D41 2.25555 -0.00169 -0.00013 0.00004 -0.00009 2.25546 D42 -0.20459 0.00165 0.00000 0.00017 0.00017 -0.20442 D43 2.11620 0.00002 0.00007 -0.00009 -0.00002 2.11618 D44 0.20468 -0.00165 0.00000 -0.00015 -0.00015 0.20453 D45 -2.25546 0.00169 0.00014 -0.00002 0.00011 -2.25535 D46 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D47 1.91196 0.00166 0.00008 -0.00003 0.00004 1.91200 D48 -1.91205 -0.00166 -0.00008 0.00001 -0.00006 -1.91211 D49 2.11498 0.00001 -0.00002 -0.00026 -0.00028 2.11470 D50 -2.25620 0.00167 0.00006 -0.00028 -0.00023 -2.25642 D51 0.20298 -0.00165 -0.00010 -0.00023 -0.00033 0.20265 D52 -2.11508 -0.00001 0.00002 0.00024 0.00026 -2.11482 D53 -0.20308 0.00165 0.00009 0.00022 0.00031 -0.20276 D54 2.25610 -0.00167 -0.00006 0.00026 0.00021 2.25631 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.543660D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 -DE/DX = -0.0077 ! ! R2 R(1,6) 1.4098 -DE/DX = -0.0003 ! ! R3 R(1,7) 1.4662 -DE/DX = -0.0037 ! ! R4 R(2,3) 1.4099 -DE/DX = -0.0003 ! ! R5 R(2,8) 1.4642 -DE/DX = -0.0036 ! ! R6 R(3,4) 1.393 -DE/DX = 0.0004 ! ! R7 R(3,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3985 -DE/DX = 0.001 ! ! R9 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3931 -DE/DX = 0.0003 ! ! R11 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,15) 2.25 -DE/DX = -0.0728 ! ! R15 R(7,19) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,15) 2.2907 -DE/DX = -0.0735 ! ! R18 R(8,18) 1.0818 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4234 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4234 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.8792 -DE/DX = 0.0018 ! ! A2 A(2,1,7) 124.6612 -DE/DX = -0.0083 ! ! A3 A(6,1,7) 116.4595 -DE/DX = 0.0065 ! ! A4 A(1,2,3) 118.8639 -DE/DX = 0.0018 ! ! A5 A(1,2,8) 124.5658 -DE/DX = -0.0082 ! ! A6 A(3,2,8) 116.5703 -DE/DX = 0.0064 ! ! A7 A(2,3,4) 121.4634 -DE/DX = -0.0016 ! ! A8 A(2,3,9) 119.0291 -DE/DX = 0.0008 ! ! A9 A(4,3,9) 119.5075 -DE/DX = 0.0008 ! ! A10 A(3,4,5) 119.6672 -DE/DX = -0.0002 ! ! A11 A(3,4,10) 120.1253 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 120.2075 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.6684 -DE/DX = -0.0002 ! ! A14 A(4,5,11) 120.2078 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 120.1238 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.4579 -DE/DX = -0.0016 ! ! A17 A(1,6,12) 119.0682 -DE/DX = 0.0008 ! ! A18 A(5,6,12) 119.4739 -DE/DX = 0.0008 ! ! A19 A(1,7,13) 116.3221 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 103.1693 -DE/DX = 0.0003 ! ! A21 A(1,7,19) 116.322 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 102.5663 -DE/DX = -0.0001 ! ! A23 A(13,7,19) 113.1193 -DE/DX = 0.0 ! ! A24 A(15,7,19) 102.5665 -DE/DX = -0.0001 ! ! A25 A(2,8,14) 116.7849 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 102.1615 -DE/DX = 0.0004 ! ! A27 A(2,8,18) 116.7848 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 102.1178 -DE/DX = -0.0001 ! ! A29 A(14,8,18) 113.5363 -DE/DX = 0.0001 ! ! A30 A(15,8,18) 102.1183 -DE/DX = -0.0001 ! ! A31 A(7,15,8) 85.4421 -DE/DX = 0.0158 ! ! A32 A(7,15,16) 109.9199 -DE/DX = -0.0036 ! ! A33 A(7,15,17) 109.9198 -DE/DX = -0.0036 ! ! A34 A(8,15,16) 109.8927 -DE/DX = -0.0036 ! ! A35 A(8,15,17) 109.8924 -DE/DX = -0.0036 ! ! A36 A(16,15,17) 124.78 -DE/DX = 0.0027 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9997 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0002 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 111.4082 -DE/DX = 0.0001 ! ! D10 D(2,1,7,15) -0.0023 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -111.413 -DE/DX = -0.0001 ! ! D12 D(6,1,7,13) -68.592 -DE/DX = 0.0001 ! ! D13 D(6,1,7,15) 179.9975 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 68.5868 -DE/DX = -0.0001 ! ! 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) -179.9998 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -110.4442 -DE/DX = -0.0001 ! ! D20 D(1,2,8,15) 0.0027 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 110.4501 -DE/DX = 0.0001 ! ! D22 D(3,2,8,14) 69.5558 -DE/DX = -0.0001 ! ! D23 D(3,2,8,15) -179.9973 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -69.5499 -DE/DX = 0.0001 ! ! D25 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9999 -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) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0027 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -109.5195 -DE/DX = -0.0017 ! ! D39 D(1,7,15,17) 109.5246 -DE/DX = 0.0017 ! ! D40 D(13,7,15,8) -121.2442 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 129.2336 -DE/DX = -0.0017 ! ! D42 D(13,7,15,17) -11.7223 -DE/DX = 0.0017 ! ! D43 D(19,7,15,8) 121.2495 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 11.7274 -DE/DX = -0.0017 ! ! D45 D(19,7,15,17) -129.2286 -DE/DX = 0.0017 ! ! D46 D(2,8,15,7) -0.0028 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 109.5471 -DE/DX = 0.0017 ! ! D48 D(2,8,15,17) -109.5526 -DE/DX = -0.0017 ! ! D49 D(14,8,15,7) 121.1795 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -129.2705 -DE/DX = 0.0017 ! ! D51 D(14,8,15,17) 11.6297 -DE/DX = -0.0017 ! ! D52 D(18,8,15,7) -121.1853 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -11.6354 -DE/DX = 0.0017 ! ! D54 D(18,8,15,17) 129.2649 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705370 -0.700879 -0.000126 2 6 0 0.707135 0.715205 -0.000090 3 6 0 1.942717 1.394261 -0.000200 4 6 0 3.152225 0.703137 -0.000348 5 6 0 3.150348 -0.695361 -0.000386 6 6 0 1.938967 -1.383283 -0.000275 7 6 0 -0.501677 -1.533249 -0.000016 8 6 0 -0.497591 1.547445 0.000058 9 1 0 1.947218 2.484362 -0.000171 10 1 0 4.093643 1.249530 -0.000433 11 1 0 4.090260 -1.244265 -0.000503 12 1 0 1.941204 -2.473350 -0.000305 13 1 0 -0.696027 -2.097711 -0.904027 14 1 0 -0.707051 2.102070 -0.904765 15 16 0 -2.167410 -0.020690 0.000295 16 8 0 -2.826878 -0.025782 1.261741 17 8 0 -2.827287 -0.025718 -1.260938 18 1 0 -0.706809 2.102099 0.904919 19 1 0 -0.695784 -2.097820 0.903980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416084 0.000000 3 C 2.433236 1.409887 0.000000 4 C 2.821056 2.445120 1.393041 0.000000 5 C 2.444984 2.821167 2.413482 1.398499 0.000000 6 C 1.409765 2.433323 2.777547 2.413533 1.393083 7 C 1.466221 2.552797 3.813841 4.283973 3.746911 8 C 2.549917 1.464236 2.445111 3.746200 4.282246 9 H 3.418764 2.160492 1.090110 2.150536 3.399730 10 H 3.909538 3.428403 2.155790 1.088492 2.161575 11 H 3.428228 3.909611 3.402023 2.161546 1.088453 12 H 2.160773 3.419036 3.867612 3.399506 2.150180 13 H 2.175337 3.270850 4.469199 4.844629 4.192583 14 H 3.266470 2.177557 2.887992 4.203450 4.850056 15 S 2.952206 2.967246 4.346864 5.368653 5.360385 16 O 3.811147 3.824987 5.134010 6.154175 6.145611 17 O 3.811188 3.825028 5.134076 6.154257 6.145692 18 H 3.266503 2.177556 2.887951 4.203420 4.850053 19 H 2.175336 3.270876 4.469212 4.844619 4.192552 6 7 8 9 10 6 C 0.000000 7 C 2.445247 0.000000 8 C 3.811296 3.080697 0.000000 9 H 3.867654 4.705135 2.618187 0.000000 10 H 3.402107 5.372228 4.600890 2.476278 0.000000 11 H 2.155780 4.601021 5.370476 4.300615 2.493797 12 H 1.090070 2.617530 4.702607 4.957716 4.300329 13 H 2.875825 1.083340 3.760839 5.366479 5.912820 14 H 4.468467 3.751840 1.081752 2.830120 4.958962 15 S 4.326545 2.250000 2.290708 4.817204 6.388603 16 O 5.113587 3.044840 3.080985 5.539426 7.149344 17 O 5.113651 3.044838 3.080980 5.539489 7.149434 18 H 4.468489 3.751899 1.081752 2.830048 4.958919 19 H 2.875787 1.083340 3.760892 5.366502 5.912810 11 12 13 14 15 11 H 0.000000 12 H 2.475700 0.000000 13 H 4.945025 2.812972 0.000000 14 H 5.918601 5.363374 4.199796 0.000000 15 S 6.376171 4.785003 2.701255 2.730915 0.000000 16 O 7.136159 5.506175 3.677495 3.703400 1.423437 17 O 7.136246 5.506234 2.993795 3.024854 1.423437 18 H 5.918598 5.363407 4.572834 1.809684 2.730922 19 H 4.944983 2.812910 1.808008 4.572829 2.701259 16 17 18 19 16 O 0.000000 17 O 2.522680 0.000000 18 H 3.024879 3.703373 0.000000 19 H 2.993810 3.677470 4.199933 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 0.780757 -0.701371 -0.000144 2 6 0 0.792339 0.714666 -0.000107 3 6 0 2.032599 1.385140 -0.000218 4 6 0 3.237286 0.685647 -0.000365 5 6 0 3.225714 -0.712804 -0.000404 6 6 0 2.009593 -1.392311 -0.000293 7 6 0 -0.432032 -1.525354 -0.000033 8 6 0 -0.406588 1.555238 0.000040 9 1 0 2.044657 2.475184 -0.000188 10 1 0 4.182470 1.225500 -0.000451 11 1 0 4.161798 -1.268211 -0.000520 12 1 0 2.004273 -2.482368 -0.000322 13 1 0 -0.630291 -2.088454 -0.904045 14 1 0 -0.612198 2.111303 -0.904782 15 16 0 -2.087239 -0.001283 0.000277 16 8 0 -2.746727 -0.001802 1.261724 17 8 0 -2.747135 -0.001735 -1.260956 18 1 0 -0.611955 2.111330 0.904902 19 1 0 -0.630048 -2.088565 0.903963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561773 0.5967138 0.5302795 ********************************************************************** 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 -- -1.19248 -1.10421 -1.10352 -1.00020 -0.98799 Alpha occ. eigenvalues -- -0.88852 -0.85730 -0.78121 -0.74077 -0.73303 Alpha occ. eigenvalues -- -0.63038 -0.58573 -0.58360 -0.57971 -0.55653 Alpha occ. eigenvalues -- -0.55204 -0.54444 -0.53872 -0.52377 -0.52334 Alpha occ. eigenvalues -- -0.47025 -0.46110 -0.45868 -0.45295 -0.45039 Alpha occ. eigenvalues -- -0.40337 -0.35882 -0.34854 -0.33864 Alpha virt. eigenvalues -- -0.06389 0.00459 0.00493 0.02274 0.06541 Alpha virt. eigenvalues -- 0.08898 0.10086 0.13406 0.14779 0.16119 Alpha virt. eigenvalues -- 0.17518 0.17627 0.17834 0.18425 0.20036 Alpha virt. eigenvalues -- 0.20172 0.20312 0.21055 0.21820 0.21966 Alpha virt. eigenvalues -- 0.22099 0.22247 0.22823 0.26248 0.26920 Alpha virt. eigenvalues -- 0.26933 0.28890 0.31141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.974972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.972679 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168048 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143720 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167779 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 4.539474 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.535068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852380 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852353 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848341 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 0.826050 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827467 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.148793 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.749242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.749244 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827468 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 0.826051 Mulliken charges: 1 1 C 0.025028 2 C 0.027321 3 C -0.168048 4 C -0.142907 5 C -0.143720 6 C -0.167779 7 C -0.539474 8 C -0.535068 9 H 0.152037 10 H 0.147620 11 H 0.147647 12 H 0.151659 13 H 0.173950 14 H 0.172533 15 S 1.851207 16 O -0.749242 17 O -0.749244 18 H 0.172532 19 H 0.173949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025028 2 C 0.027321 3 C -0.016011 4 C 0.004713 5 C 0.003926 6 C -0.016119 7 C -0.191576 8 C -0.190003 15 S 1.851207 16 O -0.749242 17 O -0.749244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0917 Y= -0.0462 Z= -0.0004 Tot= 3.0920 N-N= 3.318245774434D+02 E-N=-5.919364963311D+02 KE=-3.419793763053D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.705370042,-0.7008788075,- 0.0001262839|C,0.7071346004,0.7152045419,-0.0000895338|C,1.9427169904, 1.3942610326,-0.0002001648|C,3.1522248467,0.70313665,-0.0003479313|C,3 .1503475975,-0.6953612416,-0.0003863745|C,1.9389668174,-1.3832829838,- 0.0002751655|C,-0.5016773623,-1.5332494504,-0.0000157757|C,-0.49759084 29,1.5474448645,0.0000578552|H,1.947218016,2.4843622209,-0.0001707614| H,4.0936432745,1.2495297264,-0.0004333346|H,4.0902595875,-1.2442648874 ,-0.0005026485|H,1.9412044695,-2.4733502217,-0.0003046625|H,-0.6960272 154,-2.0977110639,-0.9040272027|H,-0.7070505342,2.1020704258,-0.904764 8966|S,-2.1674098049,-0.0206904442,0.0002947794|O,-2.826878434,-0.0257 817284,1.2617411664|O,-2.8272868667,-0.0257177273,-1.2609384457|H,-0.7 068085252,2.1020989539,0.9049190605|H,-0.6957836264,-2.0978198598,0.90 39803201||Version=EM64W-G09RevD.01|State=1-A|HF=0.0071406|RMSD=8.284e- 009|RMSF=2.100e-002|Dipole=1.2164569,-0.0097534,-0.0001687|PG=C01 [X(C 8H8O2S1)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:35:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_frozents_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.705370042,-0.7008788075,-0.0001262839 C,0,0.7071346004,0.7152045419,-0.0000895338 C,0,1.9427169904,1.3942610326,-0.0002001648 C,0,3.1522248467,0.70313665,-0.0003479313 C,0,3.1503475975,-0.6953612416,-0.0003863745 C,0,1.9389668174,-1.3832829838,-0.0002751655 C,0,-0.5016773623,-1.5332494504,-0.0000157757 C,0,-0.4975908429,1.5474448645,0.0000578552 H,0,1.947218016,2.4843622209,-0.0001707614 H,0,4.0936432745,1.2495297264,-0.0004333346 H,0,4.0902595875,-1.2442648874,-0.0005026485 H,0,1.9412044695,-2.4733502217,-0.0003046625 H,0,-0.6960272154,-2.0977110639,-0.9040272027 H,0,-0.7070505342,2.1020704258,-0.9047648966 S,0,-2.1674098049,-0.0206904442,0.0002947794 O,0,-2.826878434,-0.0257817284,1.2617411664 O,0,-2.8272868667,-0.0257177273,-1.2609384457 H,0,-0.7068085252,2.1020989539,0.9049190605 H,0,-0.6957836264,-2.0978198598,0.9039803201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4662 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4642 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.25 frozen, calculate D2E/DX2 analyt! ! R15 R(7,19) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.2907 frozen, calculate D2E/DX2 analyt! ! R18 R(8,18) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4234 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8792 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.6612 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.4595 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8639 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.5658 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.5703 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4634 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0291 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.5075 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6672 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1253 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2075 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6684 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2078 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4579 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.0682 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.4739 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 116.3221 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.1693 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 116.322 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 102.5663 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 113.1193 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 102.5665 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 116.7849 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 102.1615 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 116.7848 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 102.1178 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 113.5363 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 102.1183 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 85.4421 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.9199 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.9198 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.8927 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.8924 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 124.78 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 111.4082 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0023 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -111.413 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -68.592 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9975 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 68.5868 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) -179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -110.4442 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0027 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 110.4501 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 69.5558 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9973 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -69.5499 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9999 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) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0027 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -109.5195 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 109.5246 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.2442 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 129.2336 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -11.7223 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.2495 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 11.7274 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -129.2286 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0028 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 109.5471 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -109.5526 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.1795 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -129.2705 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 11.6297 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.1853 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -11.6354 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 129.2649 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 0.705370 -0.700879 -0.000126 2 6 0 0.707135 0.715205 -0.000090 3 6 0 1.942717 1.394261 -0.000200 4 6 0 3.152225 0.703137 -0.000348 5 6 0 3.150348 -0.695361 -0.000386 6 6 0 1.938967 -1.383283 -0.000275 7 6 0 -0.501677 -1.533249 -0.000016 8 6 0 -0.497591 1.547445 0.000058 9 1 0 1.947218 2.484362 -0.000171 10 1 0 4.093643 1.249530 -0.000433 11 1 0 4.090260 -1.244265 -0.000503 12 1 0 1.941204 -2.473350 -0.000305 13 1 0 -0.696027 -2.097711 -0.904027 14 1 0 -0.707051 2.102070 -0.904765 15 16 0 -2.167410 -0.020690 0.000295 16 8 0 -2.826878 -0.025782 1.261741 17 8 0 -2.827287 -0.025718 -1.260938 18 1 0 -0.706809 2.102099 0.904919 19 1 0 -0.695784 -2.097820 0.903980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416084 0.000000 3 C 2.433236 1.409887 0.000000 4 C 2.821056 2.445120 1.393041 0.000000 5 C 2.444984 2.821167 2.413482 1.398499 0.000000 6 C 1.409765 2.433323 2.777547 2.413533 1.393083 7 C 1.466221 2.552797 3.813841 4.283973 3.746911 8 C 2.549917 1.464236 2.445111 3.746200 4.282246 9 H 3.418764 2.160492 1.090110 2.150536 3.399730 10 H 3.909538 3.428403 2.155790 1.088492 2.161575 11 H 3.428228 3.909611 3.402023 2.161546 1.088453 12 H 2.160773 3.419036 3.867612 3.399506 2.150180 13 H 2.175337 3.270850 4.469199 4.844629 4.192583 14 H 3.266470 2.177557 2.887992 4.203450 4.850056 15 S 2.952206 2.967246 4.346864 5.368653 5.360385 16 O 3.811147 3.824987 5.134010 6.154175 6.145611 17 O 3.811188 3.825028 5.134076 6.154257 6.145692 18 H 3.266503 2.177556 2.887951 4.203420 4.850053 19 H 2.175336 3.270876 4.469212 4.844619 4.192552 6 7 8 9 10 6 C 0.000000 7 C 2.445247 0.000000 8 C 3.811296 3.080697 0.000000 9 H 3.867654 4.705135 2.618187 0.000000 10 H 3.402107 5.372228 4.600890 2.476278 0.000000 11 H 2.155780 4.601021 5.370476 4.300615 2.493797 12 H 1.090070 2.617530 4.702607 4.957716 4.300329 13 H 2.875825 1.083340 3.760839 5.366479 5.912820 14 H 4.468467 3.751840 1.081752 2.830120 4.958962 15 S 4.326545 2.250000 2.290708 4.817204 6.388603 16 O 5.113587 3.044840 3.080985 5.539426 7.149344 17 O 5.113651 3.044838 3.080980 5.539489 7.149434 18 H 4.468489 3.751899 1.081752 2.830048 4.958919 19 H 2.875787 1.083340 3.760892 5.366502 5.912810 11 12 13 14 15 11 H 0.000000 12 H 2.475700 0.000000 13 H 4.945025 2.812972 0.000000 14 H 5.918601 5.363374 4.199796 0.000000 15 S 6.376171 4.785003 2.701255 2.730915 0.000000 16 O 7.136159 5.506175 3.677495 3.703400 1.423437 17 O 7.136246 5.506234 2.993795 3.024854 1.423437 18 H 5.918598 5.363407 4.572834 1.809684 2.730922 19 H 4.944983 2.812910 1.808008 4.572829 2.701259 16 17 18 19 16 O 0.000000 17 O 2.522680 0.000000 18 H 3.024879 3.703373 0.000000 19 H 2.993810 3.677470 4.199933 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 0.780757 -0.701371 -0.000144 2 6 0 0.792339 0.714666 -0.000107 3 6 0 2.032599 1.385140 -0.000218 4 6 0 3.237286 0.685647 -0.000365 5 6 0 3.225714 -0.712804 -0.000404 6 6 0 2.009593 -1.392311 -0.000293 7 6 0 -0.432032 -1.525354 -0.000033 8 6 0 -0.406588 1.555238 0.000040 9 1 0 2.044657 2.475184 -0.000188 10 1 0 4.182470 1.225500 -0.000451 11 1 0 4.161798 -1.268211 -0.000520 12 1 0 2.004273 -2.482368 -0.000322 13 1 0 -0.630291 -2.088454 -0.904045 14 1 0 -0.612198 2.111303 -0.904782 15 16 0 -2.087239 -0.001283 0.000277 16 8 0 -2.746727 -0.001802 1.261724 17 8 0 -2.747135 -0.001735 -1.260956 18 1 0 -0.611955 2.111330 0.904902 19 1 0 -0.630048 -2.088565 0.903963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561773 0.5967138 0.5302795 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 331.8245774434 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_frozents_min_pm6.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) = 0.714058553154E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0002 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=3.04D-01 Max=5.75D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.66D-02 Max=8.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.40D-02 Max=1.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.94D-03 Max=3.96D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=7.63D-04 Max=8.80D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.99D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.42D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=1.76D-05 Max=1.45D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 48 RMS=3.12D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=7.62D-07 Max=9.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.38D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=6.37D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.18D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 113.93 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 -- -1.19248 -1.10421 -1.10352 -1.00020 -0.98799 Alpha occ. eigenvalues -- -0.88852 -0.85730 -0.78121 -0.74077 -0.73303 Alpha occ. eigenvalues -- -0.63038 -0.58573 -0.58360 -0.57971 -0.55653 Alpha occ. eigenvalues -- -0.55204 -0.54444 -0.53872 -0.52377 -0.52334 Alpha occ. eigenvalues -- -0.47025 -0.46110 -0.45868 -0.45295 -0.45039 Alpha occ. eigenvalues -- -0.40337 -0.35882 -0.34854 -0.33864 Alpha virt. eigenvalues -- -0.06389 0.00459 0.00493 0.02274 0.06541 Alpha virt. eigenvalues -- 0.08898 0.10086 0.13406 0.14779 0.16119 Alpha virt. eigenvalues -- 0.17518 0.17627 0.17834 0.18425 0.20036 Alpha virt. eigenvalues -- 0.20172 0.20312 0.21055 0.21820 0.21966 Alpha virt. eigenvalues -- 0.22099 0.22247 0.22823 0.26248 0.26920 Alpha virt. eigenvalues -- 0.26933 0.28890 0.31141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.974972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.972679 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168048 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143721 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167778 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 4.539474 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.535068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852380 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852353 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848341 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 0.826050 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827467 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.148793 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.749242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.749244 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827468 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 0.826051 Mulliken charges: 1 1 C 0.025028 2 C 0.027321 3 C -0.168048 4 C -0.142907 5 C -0.143721 6 C -0.167778 7 C -0.539474 8 C -0.535068 9 H 0.152037 10 H 0.147620 11 H 0.147647 12 H 0.151659 13 H 0.173950 14 H 0.172533 15 S 1.851207 16 O -0.749242 17 O -0.749244 18 H 0.172532 19 H 0.173949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025028 2 C 0.027321 3 C -0.016011 4 C 0.004713 5 C 0.003926 6 C -0.016119 7 C -0.191576 8 C -0.190003 15 S 1.851207 16 O -0.749242 17 O -0.749244 APT charges: 1 1 C -0.030057 2 C -0.026010 3 C -0.171714 4 C -0.195610 5 C -0.198748 6 C -0.166666 7 C -0.454399 8 C -0.435128 9 H 0.182393 10 H 0.189923 11 H 0.190011 12 H 0.180426 13 H 0.149481 14 H 0.144693 15 S 2.759141 16 O -1.205951 17 O -1.205955 18 H 0.144699 19 H 0.149488 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030057 2 C -0.026010 3 C 0.010679 4 C -0.005687 5 C -0.008737 6 C 0.013760 7 C -0.155430 8 C -0.145736 15 S 2.759141 16 O -1.205951 17 O -1.205955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0917 Y= -0.0462 Z= -0.0004 Tot= 3.0920 N-N= 3.318245774434D+02 E-N=-5.919364963361D+02 KE=-3.419793763165D+01 Exact polarizability: 169.832 2.120 122.779 -0.014 0.001 49.188 Approx polarizability: 116.284 1.655 111.139 -0.008 0.001 41.551 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 --- -164.9648 -28.5476 -0.0181 0.0099 0.0122 57.4743 Low frequencies --- 77.0804 99.5630 115.6983 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 48.9962390 56.2706947 39.3819856 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 -- -164.9473 86.1421 112.7999 Red. masses -- 12.3263 5.7454 5.5318 Frc consts -- 0.1976 0.0251 0.0415 IR Inten -- 2.2002 5.2196 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 2 6 0.13 0.03 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 3 6 0.17 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.24 4 6 0.16 -0.01 0.00 0.00 0.00 0.18 0.00 0.00 0.15 5 6 0.14 -0.01 0.00 0.00 0.00 0.18 0.00 0.00 -0.16 6 6 0.13 0.02 0.00 0.00 0.00 0.04 0.00 0.00 -0.24 7 6 0.30 -0.21 0.00 0.00 0.00 -0.22 0.00 0.00 0.06 8 6 0.37 0.30 0.00 0.00 0.00 -0.22 0.00 0.00 -0.05 9 1 0.19 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.44 10 1 0.16 -0.02 0.00 0.00 0.00 0.29 0.00 0.00 0.30 11 1 0.13 -0.03 0.00 0.00 0.00 0.28 0.00 0.00 -0.31 12 1 0.12 0.02 0.00 0.00 0.00 0.04 0.00 0.00 -0.44 13 1 0.16 -0.06 -0.04 -0.01 0.14 -0.31 -0.06 -0.07 0.11 14 1 0.19 0.12 -0.04 -0.01 -0.14 -0.31 0.07 -0.05 -0.10 15 16 -0.37 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.24 -0.03 0.05 0.27 0.00 0.12 0.00 0.29 0.00 17 8 -0.24 -0.03 -0.05 -0.27 0.00 0.12 0.00 -0.29 0.00 18 1 0.19 0.12 0.04 0.01 0.14 -0.31 -0.07 0.05 -0.10 19 1 0.16 -0.06 0.04 0.01 -0.14 -0.31 0.06 0.07 0.11 4 5 6 A A A Frequencies -- 131.1021 210.7316 218.3875 Red. masses -- 6.9564 3.0577 4.9657 Frc consts -- 0.0704 0.0800 0.1395 IR Inten -- 0.0030 0.5268 10.4042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.19 0.00 0.00 0.00 0.02 0.00 0.00 0.22 2 6 0.07 0.18 0.00 0.00 0.00 0.05 0.00 0.00 0.21 3 6 0.15 0.04 0.00 0.00 0.00 -0.06 0.00 0.00 0.18 4 6 0.07 -0.11 0.00 0.00 0.00 -0.10 0.00 0.00 -0.16 5 6 -0.10 -0.11 0.00 0.00 0.00 0.05 0.00 0.00 -0.20 6 6 -0.19 0.04 0.00 0.00 0.00 0.11 0.00 0.00 0.14 7 6 -0.19 0.28 0.00 0.00 0.00 -0.19 0.00 0.00 0.08 8 6 0.15 0.26 0.00 0.00 0.00 0.21 0.00 0.00 -0.03 9 1 0.28 0.04 0.00 0.00 0.00 -0.11 0.00 0.00 0.32 10 1 0.13 -0.22 0.00 0.00 0.00 -0.23 0.00 0.00 -0.38 11 1 -0.17 -0.22 0.00 0.00 0.00 0.11 0.00 0.00 -0.47 12 1 -0.31 0.04 0.00 0.00 0.00 0.19 0.00 0.00 0.24 13 1 -0.09 0.20 0.01 0.06 0.21 -0.34 0.16 -0.06 0.09 14 1 0.07 0.20 -0.01 0.00 0.24 0.37 0.17 -0.06 -0.11 15 16 0.03 -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 -0.12 16 8 0.03 -0.21 0.00 0.04 0.16 -0.01 0.18 -0.04 -0.03 17 8 0.03 -0.21 0.00 -0.04 -0.16 -0.01 -0.18 0.04 -0.03 18 1 0.07 0.20 0.01 0.00 -0.24 0.37 -0.17 0.06 -0.11 19 1 -0.09 0.20 -0.01 -0.06 -0.21 -0.34 -0.16 0.06 0.09 7 8 9 A A A Frequencies -- 247.3281 315.4047 372.5048 Red. masses -- 2.3616 9.8940 15.6554 Frc consts -- 0.0851 0.5799 1.2799 IR Inten -- 0.3460 32.8937 257.7231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.15 0.02 0.00 0.08 -0.11 0.00 2 6 0.00 0.00 -0.04 0.15 0.01 0.00 -0.09 -0.11 0.00 3 6 0.00 0.00 -0.10 0.15 0.01 0.00 -0.12 -0.09 0.00 4 6 0.00 0.00 0.07 0.16 -0.01 0.00 -0.08 -0.02 0.00 5 6 0.00 0.00 0.06 0.15 -0.01 0.00 0.07 -0.02 0.00 6 6 0.00 0.00 -0.10 0.13 -0.01 0.00 0.11 -0.09 0.00 7 6 0.00 0.00 0.15 -0.09 0.33 0.00 0.06 0.04 0.00 8 6 0.00 0.00 0.13 -0.11 -0.31 0.00 -0.05 0.06 0.00 9 1 0.00 0.00 -0.19 0.15 0.01 0.00 -0.14 -0.09 0.00 10 1 0.00 0.00 0.18 0.16 -0.01 0.00 -0.13 0.07 0.00 11 1 0.00 0.00 0.17 0.14 -0.02 0.00 0.12 0.07 0.00 12 1 0.00 0.00 -0.19 0.11 -0.01 0.00 0.13 -0.09 0.00 13 1 0.02 -0.30 0.34 -0.04 0.25 0.02 -0.17 0.14 0.01 14 1 0.03 0.28 0.31 -0.05 -0.23 0.02 0.16 0.15 -0.01 15 16 0.00 0.00 -0.08 0.08 0.02 0.00 -0.02 0.52 0.00 16 8 0.12 -0.01 -0.02 -0.34 -0.02 -0.20 0.02 -0.41 0.02 17 8 -0.12 0.01 -0.02 -0.34 -0.02 0.20 0.02 -0.41 -0.02 18 1 -0.03 -0.28 0.31 -0.05 -0.23 -0.02 0.16 0.15 0.01 19 1 -0.02 0.30 0.34 -0.04 0.25 -0.02 -0.17 0.14 -0.01 10 11 12 A A A Frequencies -- 408.7092 440.2511 444.5233 Red. masses -- 2.3921 5.9816 5.7931 Frc consts -- 0.2354 0.6831 0.6745 IR Inten -- 11.2725 74.4324 62.1543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.09 -0.17 0.00 0.01 0.17 0.00 2 6 0.00 0.00 0.20 -0.01 -0.16 0.00 -0.09 0.17 0.00 3 6 0.00 0.00 -0.15 -0.10 -0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.05 -0.07 0.13 0.00 -0.08 -0.14 0.00 5 6 0.00 0.00 0.05 -0.07 0.13 0.00 -0.05 -0.14 0.00 6 6 0.00 0.00 -0.15 0.00 -0.02 0.00 -0.09 0.00 0.00 7 6 0.00 0.00 -0.02 -0.13 -0.12 0.00 0.32 -0.22 0.00 8 6 0.00 0.00 -0.03 0.30 0.22 0.00 -0.14 0.12 0.00 9 1 0.00 0.00 -0.53 -0.25 0.00 0.00 0.15 0.01 0.00 10 1 0.00 0.00 0.09 -0.09 0.17 0.00 -0.05 -0.19 0.00 11 1 0.00 0.00 0.08 -0.03 0.19 0.00 -0.08 -0.17 0.00 12 1 0.00 0.00 -0.53 0.15 -0.02 0.00 -0.25 0.00 0.00 13 1 0.12 0.18 -0.17 -0.15 -0.14 0.01 0.37 -0.21 -0.01 14 1 0.12 -0.18 -0.17 0.37 0.22 0.00 -0.17 0.14 0.01 15 16 0.00 0.00 0.00 0.16 -0.02 0.00 0.14 0.03 0.00 16 8 0.00 0.00 0.00 -0.11 0.00 -0.14 -0.09 -0.01 -0.12 17 8 0.00 0.00 0.00 -0.11 0.00 0.14 -0.09 -0.01 0.12 18 1 -0.12 0.18 -0.17 0.37 0.22 0.00 -0.17 0.14 -0.01 19 1 -0.12 -0.18 -0.17 -0.15 -0.14 -0.01 0.37 -0.21 0.01 13 14 15 A A A Frequencies -- 452.8619 549.0937 574.5158 Red. masses -- 2.3484 6.3563 6.7534 Frc consts -- 0.2838 1.1291 1.3133 IR Inten -- 0.0001 28.7642 0.2771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.20 0.01 0.00 0.18 0.00 0.00 2 6 0.00 0.00 0.13 0.21 0.01 0.00 0.17 0.00 0.00 3 6 0.00 0.00 0.09 0.20 0.12 0.00 -0.03 0.35 0.00 4 6 0.00 0.00 -0.19 0.20 0.12 0.00 -0.27 0.02 0.00 5 6 0.00 0.00 0.19 -0.21 0.12 0.00 -0.27 -0.02 0.00 6 6 0.00 0.00 -0.09 -0.21 0.12 0.00 -0.03 -0.35 0.00 7 6 0.00 0.00 0.00 -0.03 -0.27 0.00 0.15 0.11 0.00 8 6 0.00 0.00 0.00 0.04 -0.26 0.00 0.14 -0.11 0.00 9 1 0.00 0.00 0.20 0.13 0.12 0.00 -0.05 0.33 0.00 10 1 0.00 0.00 -0.56 0.30 -0.08 0.00 -0.13 -0.20 0.00 11 1 0.00 0.00 0.56 -0.31 -0.07 0.00 -0.12 0.20 0.00 12 1 0.00 0.00 -0.21 -0.13 0.11 0.00 -0.05 -0.33 0.00 13 1 -0.08 -0.15 0.12 -0.02 -0.27 0.01 0.14 0.13 -0.01 14 1 0.08 -0.15 -0.12 0.02 -0.26 -0.01 0.14 -0.13 -0.01 15 16 0.00 0.00 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.02 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.02 18 1 -0.08 0.15 -0.12 0.02 -0.26 0.01 0.14 -0.13 0.01 19 1 0.08 0.15 0.12 -0.02 -0.27 -0.01 0.14 0.13 0.01 16 17 18 A A A Frequencies -- 630.9310 706.1608 759.6574 Red. masses -- 2.2326 1.3099 1.2827 Frc consts -- 0.5236 0.3848 0.4361 IR Inten -- 0.0052 9.7896 0.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 0.07 3 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.10 8 6 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.05 9 1 0.00 0.00 0.37 0.00 0.00 0.05 0.00 0.00 -0.10 10 1 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 0.03 11 1 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.03 12 1 0.00 0.00 -0.37 0.00 0.00 -0.01 0.00 0.00 0.15 13 1 0.09 0.30 -0.16 -0.24 0.31 -0.06 -0.38 0.41 -0.09 14 1 -0.05 0.33 0.16 -0.39 -0.42 -0.07 0.29 0.26 0.05 15 16 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.03 0.00 -0.03 0.01 -0.01 -0.01 17 8 0.00 0.01 0.00 -0.03 0.00 -0.03 -0.01 0.01 -0.01 18 1 0.05 -0.33 0.16 0.39 0.42 -0.07 -0.29 -0.26 0.05 19 1 -0.09 -0.30 -0.16 0.24 -0.31 -0.06 0.38 -0.41 -0.09 19 20 21 A A A Frequencies -- 795.3867 831.4488 871.5537 Red. masses -- 1.1537 6.2578 3.4422 Frc consts -- 0.4300 2.5488 1.5406 IR Inten -- 70.1088 1.8062 3.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.10 -0.03 0.00 0.04 -0.13 0.00 2 6 0.00 0.00 -0.02 -0.10 -0.03 0.00 0.04 0.13 0.00 3 6 0.00 0.00 0.05 0.05 -0.26 0.00 0.08 0.17 0.00 4 6 0.00 0.00 0.06 0.30 0.18 0.00 0.07 -0.01 0.00 5 6 0.00 0.00 0.06 -0.30 0.18 0.00 0.07 0.01 0.00 6 6 0.00 0.00 0.05 -0.06 -0.26 0.00 0.08 -0.18 0.00 7 6 0.00 0.00 -0.01 0.14 0.12 0.00 -0.17 -0.15 0.00 8 6 0.00 0.00 -0.01 -0.14 0.11 0.00 -0.16 0.15 0.00 9 1 0.00 0.00 -0.40 -0.13 -0.24 0.00 0.26 0.16 0.00 10 1 0.00 0.00 -0.55 0.32 0.08 0.00 0.13 -0.10 0.00 11 1 0.00 0.00 -0.55 -0.32 0.08 0.00 0.13 0.10 0.00 12 1 0.00 0.00 -0.39 0.12 -0.24 0.00 0.25 -0.17 0.00 13 1 -0.13 -0.02 0.04 0.15 0.13 -0.02 -0.34 -0.12 0.03 14 1 -0.10 0.05 0.05 -0.14 0.13 0.02 -0.35 0.12 0.03 15 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.10 -0.05 0.05 -0.14 0.13 -0.02 -0.35 0.12 -0.03 19 1 0.13 0.02 0.04 0.15 0.13 0.02 -0.34 -0.12 -0.03 22 23 24 A A A Frequencies -- 894.7983 943.0294 980.8039 Red. masses -- 1.2934 1.3839 1.6101 Frc consts -- 0.6102 0.7251 0.9126 IR Inten -- 0.0103 4.2033 0.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.07 4 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.15 6 6 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.08 7 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 8 6 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.02 9 1 0.00 0.00 0.59 0.00 0.00 0.44 0.00 0.00 -0.28 10 1 0.00 0.00 0.32 0.00 0.00 -0.43 0.00 0.00 0.60 11 1 0.00 0.00 -0.33 0.00 0.00 -0.42 0.00 0.00 -0.61 12 1 0.00 0.00 -0.58 0.00 0.00 0.45 0.00 0.00 0.29 13 1 -0.13 -0.02 0.03 0.20 0.08 -0.07 0.09 0.03 -0.03 14 1 0.13 -0.03 -0.04 0.20 -0.09 -0.08 -0.10 0.04 0.04 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 -0.13 0.03 -0.04 -0.20 0.09 -0.08 0.10 -0.04 0.04 19 1 0.13 0.02 0.03 -0.20 -0.08 -0.07 -0.09 -0.03 -0.03 25 26 27 A A A Frequencies -- 998.3484 1004.1182 1006.3990 Red. masses -- 5.9336 1.7234 1.4509 Frc consts -- 3.4844 1.0238 0.8658 IR Inten -- 503.0107 92.4436 47.3655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.03 -0.05 0.00 0.00 0.00 -0.07 2 6 -0.03 -0.05 0.00 0.04 0.05 0.00 0.00 0.00 -0.10 3 6 0.05 0.02 0.00 -0.07 -0.04 0.00 0.00 0.00 0.07 4 6 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.00 -0.03 5 6 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.00 -0.02 6 6 0.05 -0.02 0.00 -0.07 0.04 0.00 0.00 0.00 0.06 7 6 -0.05 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.07 8 6 -0.06 -0.01 0.00 0.09 0.02 0.00 0.00 0.00 0.10 9 1 -0.04 0.02 0.00 0.03 -0.04 0.00 0.00 0.00 -0.32 10 1 0.06 -0.06 0.00 -0.09 0.10 0.00 0.00 0.00 0.09 11 1 0.06 0.05 0.00 -0.08 -0.08 0.00 0.00 0.00 0.06 12 1 -0.05 -0.02 0.00 0.05 0.03 0.00 0.00 0.00 -0.27 13 1 0.27 -0.23 0.05 -0.29 0.23 -0.06 0.35 0.13 -0.12 14 1 0.34 0.29 0.06 -0.44 -0.34 -0.09 0.43 -0.17 -0.15 15 16 0.15 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 16 8 -0.16 0.00 0.33 -0.04 0.00 0.07 0.00 0.00 0.00 17 8 -0.16 0.00 -0.33 -0.04 0.00 -0.07 0.00 0.00 0.00 18 1 0.34 0.29 -0.06 -0.44 -0.34 0.09 -0.43 0.17 -0.15 19 1 0.27 -0.23 -0.05 -0.29 0.23 0.06 -0.35 -0.13 -0.12 28 29 30 A A A Frequencies -- 1022.0506 1046.4925 1065.6572 Red. masses -- 1.5361 1.2267 2.2174 Frc consts -- 0.9454 0.7915 1.4837 IR Inten -- 0.6943 7.7291 13.5620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.03 0.02 0.00 -0.08 0.12 0.00 2 6 0.00 0.00 0.11 0.00 -0.03 0.00 -0.09 -0.11 0.00 3 6 0.00 0.00 -0.04 0.02 -0.01 0.00 0.13 0.02 0.00 4 6 0.00 0.00 0.02 -0.01 0.03 0.00 -0.02 0.13 0.00 5 6 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.03 -0.13 0.00 6 6 0.00 0.00 0.05 0.04 -0.03 0.00 0.12 -0.01 0.00 7 6 0.00 0.00 0.10 -0.07 0.04 0.00 0.04 -0.04 0.00 8 6 0.00 0.00 -0.08 0.05 0.05 0.00 0.01 0.02 0.00 9 1 0.00 0.00 0.13 -0.09 -0.01 0.00 -0.29 0.03 0.00 10 1 0.00 0.00 -0.03 0.00 0.01 0.00 0.16 -0.21 0.00 11 1 0.00 0.00 0.04 0.08 0.10 0.00 0.14 0.16 0.00 12 1 0.00 0.00 -0.19 -0.01 -0.02 0.00 -0.31 -0.01 0.00 13 1 0.48 0.16 -0.15 0.40 -0.30 0.09 -0.39 0.30 -0.10 14 1 -0.37 0.13 0.12 -0.37 -0.28 -0.09 -0.17 -0.13 -0.04 15 16 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.37 -0.13 0.12 -0.37 -0.28 0.09 -0.17 -0.13 0.04 19 1 -0.48 -0.16 -0.15 0.40 -0.30 -0.09 -0.39 0.30 0.10 31 32 33 A A A Frequencies -- 1157.6827 1160.0321 1222.6021 Red. masses -- 1.3907 1.3754 18.2042 Frc consts -- 1.0982 1.0905 16.0322 IR Inten -- 5.5671 3.6458 372.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.01 2 6 0.02 0.00 0.00 0.02 0.08 0.00 0.00 0.00 0.01 3 6 -0.05 0.06 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 4 6 0.09 0.06 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.08 -0.06 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 -0.05 -0.06 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.05 8 6 0.00 0.01 0.00 0.03 -0.04 0.00 0.00 0.00 -0.04 9 1 -0.45 0.07 0.00 0.31 -0.08 0.00 0.00 0.00 0.02 10 1 -0.17 0.49 0.00 -0.30 0.52 0.00 0.00 0.00 0.01 11 1 -0.18 -0.49 0.00 0.31 0.52 0.00 0.00 0.00 0.01 12 1 -0.45 -0.06 0.00 -0.32 -0.07 0.00 0.00 0.00 0.02 13 1 0.00 -0.02 0.01 -0.08 -0.02 0.00 0.11 -0.15 0.02 14 1 0.00 0.02 0.00 0.08 -0.02 -0.01 0.10 0.14 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 -0.49 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 -0.49 18 1 0.00 0.02 0.00 0.08 -0.02 0.01 -0.10 -0.14 0.02 19 1 0.00 -0.02 -0.01 -0.08 -0.02 0.00 -0.11 0.15 0.02 34 35 36 A A A Frequencies -- 1239.8194 1263.7292 1278.6325 Red. masses -- 1.2113 1.1316 1.1628 Frc consts -- 1.0970 1.0648 1.1201 IR Inten -- 9.4060 39.2479 70.6133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.06 0.03 0.00 0.02 0.01 0.00 2 6 -0.04 -0.03 0.00 -0.05 0.03 0.00 0.03 -0.02 0.00 3 6 0.06 0.01 0.00 -0.03 0.00 0.00 0.03 -0.03 0.00 4 6 -0.04 0.03 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 5 6 -0.04 -0.03 0.00 -0.01 0.02 0.00 -0.03 0.00 0.00 6 6 0.06 -0.01 0.00 0.03 0.00 0.00 0.02 0.03 0.00 7 6 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.05 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 -0.05 0.00 9 1 0.46 0.00 0.00 0.18 -0.01 0.00 -0.07 -0.02 0.00 10 1 -0.27 0.44 0.00 0.10 -0.15 0.00 -0.07 0.07 0.00 11 1 -0.28 -0.44 0.00 -0.11 -0.16 0.00 -0.05 -0.04 0.00 12 1 0.46 -0.01 0.00 -0.17 0.00 0.00 -0.01 0.03 0.00 13 1 0.01 0.05 -0.04 -0.26 -0.31 0.27 -0.25 -0.29 0.27 14 1 0.00 -0.05 -0.03 0.23 -0.28 -0.24 -0.27 0.32 0.29 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 0.00 -0.05 0.03 0.23 -0.28 0.24 -0.27 0.32 -0.29 19 1 0.01 0.05 0.04 -0.26 -0.31 -0.27 -0.25 -0.29 -0.27 37 38 39 A A A Frequencies -- 1283.7112 1325.5158 1365.0925 Red. masses -- 1.1969 3.5984 3.9079 Frc consts -- 1.1621 3.7251 4.2906 IR Inten -- 10.0238 1.4427 1.6352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.12 0.18 0.00 0.20 0.01 0.00 2 6 0.03 0.07 0.00 -0.11 0.18 0.00 0.20 -0.03 0.00 3 6 0.02 -0.03 0.00 -0.09 -0.09 0.00 0.14 -0.12 0.00 4 6 0.00 -0.03 0.00 -0.02 0.06 0.00 -0.15 -0.09 0.00 5 6 0.00 -0.03 0.00 0.01 0.06 0.00 -0.15 0.09 0.00 6 6 -0.02 -0.03 0.00 0.10 -0.08 0.00 0.14 0.13 0.00 7 6 0.01 -0.01 0.00 -0.18 -0.14 0.00 -0.12 -0.09 0.00 8 6 -0.01 0.00 0.00 0.17 -0.14 0.00 -0.13 0.10 0.00 9 1 -0.64 -0.01 0.00 -0.08 -0.07 0.00 -0.47 -0.11 0.00 10 1 -0.08 0.11 0.00 0.25 -0.43 0.00 -0.28 0.16 0.00 11 1 0.08 0.10 0.00 -0.28 -0.44 0.00 -0.27 -0.13 0.00 12 1 0.65 -0.03 0.00 0.06 -0.06 0.00 -0.47 0.12 0.00 13 1 -0.11 -0.07 0.07 0.09 0.11 -0.19 0.04 0.05 -0.11 14 1 0.13 -0.09 -0.09 -0.09 0.12 0.19 0.04 -0.06 -0.12 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.13 -0.09 0.09 -0.09 0.12 -0.19 0.04 -0.06 0.12 19 1 -0.11 -0.07 -0.07 0.09 0.11 0.19 0.04 0.05 0.11 40 41 42 A A A Frequencies -- 1475.1330 1541.5216 1619.2353 Red. masses -- 4.9966 5.3334 10.7261 Frc consts -- 6.4060 7.4671 16.5696 IR Inten -- 9.3780 50.6002 14.4200 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.04 0.00 0.23 0.20 0.00 -0.04 0.45 0.00 2 6 -0.29 -0.04 0.00 0.23 -0.21 0.00 -0.05 -0.45 0.00 3 6 0.03 0.17 0.00 -0.20 -0.05 0.00 -0.03 0.18 0.00 4 6 0.19 -0.14 0.00 0.02 0.21 0.00 0.13 -0.43 0.00 5 6 -0.19 -0.14 0.00 0.02 -0.21 0.00 0.14 0.43 0.00 6 6 -0.03 0.17 0.00 -0.21 0.05 0.00 -0.04 -0.18 0.00 7 6 -0.10 -0.05 0.00 -0.08 -0.08 0.00 -0.03 -0.05 0.00 8 6 0.10 -0.05 0.00 -0.08 0.08 0.00 -0.03 0.05 0.00 9 1 -0.10 0.14 0.00 0.48 -0.05 0.00 0.03 0.08 0.00 10 1 -0.19 0.50 0.00 0.18 -0.14 0.00 -0.11 0.07 0.00 11 1 0.20 0.50 0.00 0.18 0.13 0.00 -0.11 -0.07 0.00 12 1 0.12 0.13 0.00 0.48 0.04 0.00 0.03 -0.09 0.00 13 1 0.03 -0.03 -0.02 -0.10 -0.03 0.01 -0.13 -0.01 0.04 14 1 -0.03 -0.03 0.02 -0.10 0.03 0.01 -0.12 0.01 0.04 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 -0.03 -0.02 -0.10 0.03 -0.01 -0.12 0.01 -0.04 19 1 0.03 -0.03 0.02 -0.10 -0.03 -0.01 -0.13 -0.01 -0.04 43 44 45 A A A Frequencies -- 1644.5640 2708.2979 2711.5824 Red. masses -- 10.7734 1.0987 1.0994 Frc consts -- 17.1675 4.7482 4.7626 IR Inten -- 0.2432 80.8410 98.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.26 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.31 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.31 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.50 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 8 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 9 1 -0.15 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 0.02 0.15 0.39 0.57 0.01 0.02 0.03 14 1 -0.01 -0.03 -0.02 -0.01 0.02 -0.03 0.16 -0.38 0.57 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 -0.03 0.02 0.01 -0.02 -0.03 -0.16 0.38 0.57 19 1 0.02 -0.03 -0.02 -0.15 -0.39 0.57 -0.01 -0.02 0.03 46 47 48 A A A Frequencies -- 2747.3774 2751.6932 2752.2359 Red. masses -- 1.0684 1.0645 1.0526 Frc consts -- 4.7516 4.7488 4.6978 IR Inten -- 3.3225 64.0174 182.2650 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 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 4 6 0.03 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.03 0.02 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 6 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.03 0.00 8 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 9 1 0.01 0.53 0.00 -0.01 -0.53 0.00 0.00 0.31 0.00 10 1 -0.39 -0.22 0.00 0.35 0.20 0.00 0.07 0.04 0.00 11 1 0.38 -0.23 0.00 0.15 -0.09 0.00 -0.35 0.21 0.00 12 1 0.00 0.53 0.00 0.00 0.56 0.00 0.00 -0.22 0.00 13 1 -0.02 -0.06 -0.10 -0.06 -0.15 -0.26 -0.08 -0.21 -0.35 14 1 0.02 -0.05 0.08 0.02 -0.05 0.08 0.08 -0.20 0.34 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 0.02 -0.05 -0.08 0.02 -0.05 -0.08 0.08 -0.20 -0.34 19 1 -0.02 -0.06 0.10 -0.06 -0.15 0.26 -0.08 -0.21 0.35 49 50 51 A A A Frequencies -- 2757.2160 2760.6209 2767.6214 Red. masses -- 1.0687 1.0497 1.0759 Frc consts -- 4.7869 4.7133 4.8554 IR Inten -- 371.9776 26.3454 155.9040 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 5 6 0.03 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 6 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 6 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 9 1 0.01 0.46 0.00 0.00 -0.02 0.00 0.00 0.36 0.00 10 1 0.44 0.25 0.00 0.20 0.12 0.00 0.48 0.28 0.00 11 1 -0.38 0.23 0.00 0.25 -0.15 0.00 0.48 -0.29 0.00 12 1 0.00 0.47 0.00 0.00 -0.04 0.00 0.00 -0.36 0.00 13 1 0.04 0.10 0.17 0.08 0.20 0.33 -0.03 -0.08 -0.13 14 1 -0.02 0.06 -0.10 0.11 -0.26 0.44 -0.04 0.09 -0.15 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 -0.02 0.06 0.10 0.11 -0.26 -0.44 -0.04 0.09 0.15 19 1 0.04 0.10 -0.17 0.08 0.20 -0.33 -0.03 -0.08 0.13 ------------------- - 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 -- 765.961563024.466903403.37755 X 1.00000 -0.00003 0.00013 Y 0.00003 1.00000 -0.00003 Z -0.00013 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) 0.11308 0.02864 0.02545 Rotational constants (GHZ): 2.35618 0.59671 0.53028 1 imaginary frequencies ignored. Zero-point vibrational energy 344854.1 (Joules/Mol) 82.42211 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.94 162.29 188.63 303.20 314.21 (Kelvin) 355.85 453.80 535.95 588.04 633.42 639.57 651.57 790.02 826.60 907.77 1016.01 1092.98 1144.38 1196.27 1253.97 1287.41 1356.81 1411.16 1436.40 1444.70 1447.98 1470.50 1505.67 1533.24 1665.65 1669.03 1759.05 1783.82 1818.22 1839.66 1846.97 1907.12 1964.06 2122.38 2217.90 2329.72 2366.16 3896.63 3901.36 3952.86 3959.07 3959.85 3967.01 3971.91 3981.98 Zero-point correction= 0.131348 (Hartree/Particle) Thermal correction to Energy= 0.141140 Thermal correction to Enthalpy= 0.142084 Thermal correction to Gibbs Free Energy= 0.096055 Sum of electronic and zero-point Energies= 0.138489 Sum of electronic and thermal Energies= 0.148281 Sum of electronic and thermal Enthalpies= 0.149225 Sum of electronic and thermal Free Energies= 0.103196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.567 37.736 96.876 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.445 Vibrational 86.789 31.774 25.165 Vibration 1 0.601 1.959 3.746 Vibration 2 0.607 1.939 3.220 Vibration 3 0.612 1.922 2.930 Vibration 4 0.643 1.824 2.037 Vibration 5 0.646 1.813 1.972 Vibration 6 0.661 1.767 1.750 Vibration 7 0.703 1.644 1.334 Vibration 8 0.744 1.529 1.069 Vibration 9 0.773 1.451 0.931 Vibration 10 0.800 1.382 0.826 Vibration 11 0.804 1.373 0.813 Vibration 12 0.811 1.355 0.787 Vibration 13 0.904 1.142 0.546 Vibration 14 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.657117D-44 -44.182357 -101.733637 Total V=0 0.171159D+17 16.233400 37.378786 Vib (Bot) 0.763659D-58 -58.117101 -133.819570 Vib (Bot) 1 0.238838D+01 0.378104 0.870617 Vib (Bot) 2 0.181461D+01 0.258784 0.595873 Vib (Bot) 3 0.155458D+01 0.191613 0.441206 Vib (Bot) 4 0.942231D+00 -0.025842 -0.059504 Vib (Bot) 5 0.906357D+00 -0.042701 -0.098322 Vib (Bot) 6 0.790115D+00 -0.102310 -0.235576 Vib (Bot) 7 0.597632D+00 -0.223566 -0.514780 Vib (Bot) 8 0.487905D+00 -0.311664 -0.717634 Vib (Bot) 9 0.433298D+00 -0.363213 -0.836329 Vib (Bot) 10 0.392586D+00 -0.406065 -0.934999 Vib (Bot) 11 0.387487D+00 -0.411743 -0.948072 Vib (Bot) 12 0.377794D+00 -0.422745 -0.973407 Vib (Bot) 13 0.286051D+00 -0.543556 -1.251584 Vib (Bot) 14 0.266691D+00 -0.573991 -1.321664 Vib (V=0) 0.198910D+03 2.298657 5.292853 Vib (V=0) 1 0.294016D+01 0.468371 1.078464 Vib (V=0) 2 0.238224D+01 0.376986 0.868041 Vib (V=0) 3 0.213301D+01 0.328993 0.757534 Vib (V=0) 4 0.156668D+01 0.194979 0.448957 Vib (V=0) 5 0.153512D+01 0.186144 0.428611 Vib (V=0) 6 0.143503D+01 0.156861 0.361186 Vib (V=0) 7 0.127921D+01 0.106941 0.246241 Vib (V=0) 8 0.119861D+01 0.078677 0.181160 Vib (V=0) 9 0.116162D+01 0.065066 0.149820 Vib (V=0) 10 0.113571D+01 0.055266 0.127256 Vib (V=0) 11 0.113257D+01 0.054066 0.124491 Vib (V=0) 12 0.112668D+01 0.051801 0.119275 Vib (V=0) 13 0.107604D+01 0.031830 0.073290 Vib (V=0) 14 0.106668D+01 0.028033 0.064549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.100515D+07 6.002229 13.820644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078802 0.000255264 -0.000000088 2 6 0.000024407 -0.000291966 -0.000000204 3 6 0.000208344 0.000085389 0.000000142 4 6 -0.000117632 0.000093432 0.000000020 5 6 -0.000124781 -0.000088349 0.000000008 6 6 0.000270170 -0.000057265 0.000000190 7 6 -0.057341956 0.051886309 0.000010711 8 6 -0.057132575 -0.053323028 0.000008128 9 1 -0.000002920 -0.000046695 -0.000000005 10 1 0.000016116 -0.000019190 -0.000000011 11 1 0.000023995 0.000013869 -0.000000003 12 1 -0.000007865 0.000036540 0.000000006 13 1 0.000008918 -0.000003694 0.000028181 14 1 0.000049332 -0.000011689 0.000031460 15 16 0.114264335 0.001500588 -0.000018535 16 8 -0.000058866 -0.000007000 0.000071249 17 8 -0.000058877 -0.000007039 -0.000071299 18 1 0.000049505 -0.000011426 -0.000031582 19 1 0.000009153 -0.000004049 -0.000028367 ------------------------------------------------------------------- Cartesian Forces: Max 0.114264335 RMS 0.021004059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073471982 RMS 0.010164025 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 --- -0.00155 0.00449 0.01110 0.01207 0.01212 Eigenvalues --- 0.01359 0.01837 0.02292 0.02419 0.02682 Eigenvalues --- 0.02764 0.02951 0.03234 0.03261 0.03273 Eigenvalues --- 0.04035 0.04925 0.04990 0.05185 0.05467 Eigenvalues --- 0.05889 0.06474 0.08844 0.10910 0.11214 Eigenvalues --- 0.11260 0.11993 0.13743 0.15110 0.15439 Eigenvalues --- 0.16502 0.23024 0.25616 0.25703 0.26204 Eigenvalues --- 0.26503 0.27055 0.27114 0.27782 0.28133 Eigenvalues --- 0.39345 0.39757 0.46690 0.49524 0.51375 Eigenvalues --- 0.52634 0.53439 0.54016 0.682711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is -1.55D-03 should be greater than 0.000000 Eigenvector: D22 D24 D12 D14 D19 1 0.21296 0.21296 -0.21190 -0.21190 0.19322 D21 D9 D11 D13 D52 1 0.19322 -0.19230 -0.19230 -0.18750 -0.18738 Angle between quadratic step and forces= 39.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026193 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67601 -0.00773 0.00000 -0.00086 -0.00086 2.67515 R2 2.66407 -0.00028 0.00000 0.00084 0.00084 2.66491 R3 2.77076 -0.00370 0.00000 0.00029 0.00029 2.77105 R4 2.66430 -0.00032 0.00000 0.00075 0.00075 2.66505 R5 2.76701 -0.00363 0.00000 0.00050 0.00050 2.76750 R6 2.63247 0.00035 0.00000 -0.00065 -0.00065 2.63181 R7 2.06001 -0.00005 0.00000 -0.00021 -0.00021 2.05980 R8 2.64278 0.00096 0.00000 0.00054 0.00054 2.64332 R9 2.05695 0.00000 0.00000 0.00004 0.00004 2.05699 R10 2.63255 0.00035 0.00000 -0.00067 -0.00067 2.63187 R11 2.05688 0.00001 0.00000 0.00008 0.00008 2.05696 R12 2.05993 -0.00004 0.00000 -0.00016 -0.00016 2.05977 R13 2.04722 -0.00002 0.00000 -0.00010 -0.00010 2.04712 R14 4.25188 -0.07282 0.00000 0.00000 0.00000 4.25188 R15 2.04722 -0.00002 0.00000 -0.00010 -0.00010 2.04712 R16 2.04421 -0.00004 0.00000 -0.00018 -0.00018 2.04404 R17 4.32881 -0.07347 0.00000 0.00000 0.00000 4.32881 R18 2.04421 -0.00004 0.00000 -0.00018 -0.00018 2.04404 R19 2.68991 0.00009 0.00000 0.00019 0.00019 2.69009 R20 2.68991 0.00009 0.00000 0.00019 0.00019 2.69010 A1 2.07483 0.00181 0.00000 -0.00005 -0.00005 2.07478 A2 2.17575 -0.00828 0.00000 0.00019 0.00019 2.17593 A3 2.03260 0.00647 0.00000 -0.00014 -0.00014 2.03247 A4 2.07457 0.00183 0.00000 0.00023 0.00023 2.07479 A5 2.17408 -0.00822 0.00000 0.00023 0.00023 2.17432 A6 2.03454 0.00639 0.00000 -0.00046 -0.00046 2.03408 A7 2.11994 -0.00164 0.00000 -0.00023 -0.00023 2.11970 A8 2.07745 0.00081 0.00000 -0.00017 -0.00017 2.07728 A9 2.08580 0.00082 0.00000 0.00041 0.00041 2.08620 A10 2.08859 -0.00018 0.00000 0.00008 0.00008 2.08866 A11 2.09658 0.00012 0.00000 0.00043 0.00043 2.09702 A12 2.09802 0.00007 0.00000 -0.00051 -0.00051 2.09750 A13 2.08861 -0.00018 0.00000 0.00011 0.00011 2.08872 A14 2.09802 0.00007 0.00000 -0.00052 -0.00052 2.09750 A15 2.09656 0.00012 0.00000 0.00041 0.00041 2.09696 A16 2.11984 -0.00163 0.00000 -0.00013 -0.00013 2.11971 A17 2.07813 0.00081 0.00000 -0.00031 -0.00031 2.07783 A18 2.08521 0.00082 0.00000 0.00044 0.00044 2.08565 A19 2.03020 -0.00006 0.00000 -0.00001 -0.00001 2.03020 A20 1.80064 0.00030 0.00000 -0.00025 -0.00025 1.80039 A21 2.03020 -0.00006 0.00000 -0.00001 -0.00001 2.03019 A22 1.79012 -0.00009 0.00000 0.00029 0.00029 1.79041 A23 1.97430 0.00003 0.00000 -0.00022 -0.00022 1.97408 A24 1.79012 -0.00009 0.00000 0.00031 0.00031 1.79044 A25 2.03828 -0.00009 0.00000 -0.00041 -0.00041 2.03788 A26 1.78305 0.00041 0.00000 -0.00033 -0.00033 1.78272 A27 2.03828 -0.00009 0.00000 -0.00041 -0.00041 2.03787 A28 1.78229 -0.00011 0.00000 0.00064 0.00064 1.78293 A29 1.98158 0.00005 0.00000 0.00018 0.00018 1.98176 A30 1.78230 -0.00011 0.00000 0.00066 0.00066 1.78296 A31 1.49125 0.01579 0.00000 0.00017 0.00017 1.49142 A32 1.91846 -0.00357 0.00000 0.00001 0.00001 1.91847 A33 1.91846 -0.00357 0.00000 -0.00001 -0.00001 1.91845 A34 1.91799 -0.00357 0.00000 0.00015 0.00015 1.91813 A35 1.91798 -0.00357 0.00000 0.00013 0.00013 1.91811 A36 2.17782 0.00268 0.00000 -0.00028 -0.00028 2.17754 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.94444 0.00005 0.00000 0.00014 0.00014 1.94458 D10 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D11 -1.94452 -0.00005 0.00000 -0.00026 -0.00026 -1.94478 D12 -1.19716 0.00005 0.00000 0.00014 0.00014 -1.19702 D13 3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14150 D14 1.19707 -0.00005 0.00000 -0.00026 -0.00026 1.19680 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 -1.92762 -0.00008 0.00000 -0.00035 -0.00035 -1.92797 D20 0.00005 0.00000 0.00000 0.00004 0.00004 0.00008 D21 1.92772 0.00008 0.00000 0.00045 0.00045 1.92816 D22 1.21398 -0.00008 0.00000 -0.00034 -0.00034 1.21364 D23 -3.14155 0.00000 0.00000 0.00005 0.00005 -3.14150 D24 -1.21387 0.00008 0.00000 0.00046 0.00046 -1.21342 D25 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00005 0.00000 0.00000 0.00005 0.00005 0.00009 D38 -1.91148 -0.00167 0.00000 -0.00017 -0.00017 -1.91164 D39 1.91156 0.00167 0.00000 0.00025 0.00025 1.91181 D40 -2.11611 -0.00002 0.00000 0.00004 0.00004 -2.11607 D41 2.25555 -0.00169 0.00000 -0.00018 -0.00018 2.25538 D42 -0.20459 0.00165 0.00000 0.00024 0.00024 -0.20436 D43 2.11620 0.00002 0.00000 0.00006 0.00006 2.11626 D44 0.20468 -0.00165 0.00000 -0.00016 -0.00016 0.20452 D45 -2.25546 0.00169 0.00000 0.00026 0.00026 -2.25521 D46 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D47 1.91196 0.00166 0.00000 0.00003 0.00003 1.91199 D48 -1.91205 -0.00166 0.00000 -0.00010 -0.00010 -1.91216 D49 2.11498 0.00001 0.00000 -0.00037 -0.00037 2.11461 D50 -2.25620 0.00167 0.00000 -0.00029 -0.00029 -2.25649 D51 0.20298 -0.00165 0.00000 -0.00043 -0.00043 0.20255 D52 -2.11508 -0.00001 0.00000 0.00028 0.00028 -2.11480 D53 -0.20308 0.00165 0.00000 0.00036 0.00036 -0.20272 D54 2.25610 -0.00167 0.00000 0.00022 0.00022 2.25632 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-4.678579D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 -DE/DX = -0.0077 ! ! R2 R(1,6) 1.4098 -DE/DX = -0.0003 ! ! R3 R(1,7) 1.4662 -DE/DX = -0.0037 ! ! R4 R(2,3) 1.4099 -DE/DX = -0.0003 ! ! R5 R(2,8) 1.4642 -DE/DX = -0.0036 ! ! R6 R(3,4) 1.393 -DE/DX = 0.0004 ! ! R7 R(3,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3985 -DE/DX = 0.001 ! ! R9 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3931 -DE/DX = 0.0003 ! ! R11 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(7,15) 2.25 -DE/DX = -0.0728 ! ! R15 R(7,19) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,15) 2.2907 -DE/DX = -0.0735 ! ! R18 R(8,18) 1.0818 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4234 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4234 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.8792 -DE/DX = 0.0018 ! ! A2 A(2,1,7) 124.6612 -DE/DX = -0.0083 ! ! A3 A(6,1,7) 116.4595 -DE/DX = 0.0065 ! ! A4 A(1,2,3) 118.8639 -DE/DX = 0.0018 ! ! A5 A(1,2,8) 124.5658 -DE/DX = -0.0082 ! ! A6 A(3,2,8) 116.5703 -DE/DX = 0.0064 ! ! A7 A(2,3,4) 121.4634 -DE/DX = -0.0016 ! ! A8 A(2,3,9) 119.0291 -DE/DX = 0.0008 ! ! A9 A(4,3,9) 119.5075 -DE/DX = 0.0008 ! ! A10 A(3,4,5) 119.6672 -DE/DX = -0.0002 ! ! A11 A(3,4,10) 120.1253 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 120.2075 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.6684 -DE/DX = -0.0002 ! ! A14 A(4,5,11) 120.2078 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 120.1238 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.4579 -DE/DX = -0.0016 ! ! A17 A(1,6,12) 119.0682 -DE/DX = 0.0008 ! ! A18 A(5,6,12) 119.4739 -DE/DX = 0.0008 ! ! A19 A(1,7,13) 116.3221 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 103.1693 -DE/DX = 0.0003 ! ! A21 A(1,7,19) 116.322 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 102.5663 -DE/DX = -0.0001 ! ! A23 A(13,7,19) 113.1193 -DE/DX = 0.0 ! ! A24 A(15,7,19) 102.5665 -DE/DX = -0.0001 ! ! A25 A(2,8,14) 116.7849 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 102.1615 -DE/DX = 0.0004 ! ! A27 A(2,8,18) 116.7848 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 102.1178 -DE/DX = -0.0001 ! ! A29 A(14,8,18) 113.5363 -DE/DX = 0.0001 ! ! A30 A(15,8,18) 102.1183 -DE/DX = -0.0001 ! ! A31 A(7,15,8) 85.4421 -DE/DX = 0.0158 ! ! A32 A(7,15,16) 109.9199 -DE/DX = -0.0036 ! ! A33 A(7,15,17) 109.9198 -DE/DX = -0.0036 ! ! A34 A(8,15,16) 109.8927 -DE/DX = -0.0036 ! ! A35 A(8,15,17) 109.8924 -DE/DX = -0.0036 ! ! A36 A(16,15,17) 124.78 -DE/DX = 0.0027 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9997 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0002 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 111.4082 -DE/DX = 0.0001 ! ! D10 D(2,1,7,15) -0.0023 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -111.413 -DE/DX = -0.0001 ! ! D12 D(6,1,7,13) -68.592 -DE/DX = 0.0001 ! ! D13 D(6,1,7,15) 179.9975 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 68.5868 -DE/DX = -0.0001 ! ! 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) 180.0002 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -110.4442 -DE/DX = -0.0001 ! ! D20 D(1,2,8,15) 0.0027 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 110.4501 -DE/DX = 0.0001 ! ! D22 D(3,2,8,14) 69.5558 -DE/DX = -0.0001 ! ! D23 D(3,2,8,15) -179.9973 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -69.5499 -DE/DX = 0.0001 ! ! D25 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9999 -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) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0027 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -109.5195 -DE/DX = -0.0017 ! ! D39 D(1,7,15,17) 109.5246 -DE/DX = 0.0017 ! ! D40 D(13,7,15,8) -121.2442 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 129.2336 -DE/DX = -0.0017 ! ! D42 D(13,7,15,17) -11.7223 -DE/DX = 0.0017 ! ! D43 D(19,7,15,8) 121.2495 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 11.7274 -DE/DX = -0.0017 ! ! D45 D(19,7,15,17) -129.2286 -DE/DX = 0.0017 ! ! D46 D(2,8,15,7) -0.0028 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 109.5471 -DE/DX = 0.0017 ! ! D48 D(2,8,15,17) -109.5526 -DE/DX = -0.0017 ! ! D49 D(14,8,15,7) 121.1795 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -129.2705 -DE/DX = 0.0017 ! ! D51 D(14,8,15,17) 11.6297 -DE/DX = -0.0017 ! ! D52 D(18,8,15,7) -121.1853 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -11.6354 -DE/DX = 0.0017 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:35:27 2018.