Wall clock time and date at job start Mon Jan 13 2020 20:25:54 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53003 * 1 3 3 C 1.53006 * 117.49566 * 2 1 4 4 H 1.09000 * 117.49240 * 214.97389 * 3 2 1 5 5 C 1.52996 * 117.50126 * 359.97210 * 3 2 1 6 6 C 1.53001 * 59.99915 * 107.48248 * 3 2 1 7 7 N 1.46506 * 117.49753 * 107.48865 * 6 3 2 8 8 S 1.65602 * 119.99981 * 54.38759 * 7 6 3 9 9 O 1.42103 * 106.39942 * 177.02737 * 8 7 6 10 10 O 1.42099 * 106.40510 * 309.95193 * 8 7 6 11 11 C 1.76202 * 107.21331 * 63.49030 * 8 7 6 12 12 C 1.38234 * 119.99904 * 270.26724 * 11 8 7 13 13 C 1.38231 * 119.99950 * 180.02562 * 12 11 8 14 14 C 1.38238 * 120.00499 * 359.97438 * 13 12 11 15 Xx 1.80993 * 120.00389 * 179.97438 * 14 13 12 16 15 F 9.96516 * 102.25500 * 53.75648 * 2 1 3 17 16 F 1.61007 * 90.00037 * 135.00079 * 15 14 13 18 17 F 1.60996 * 90.00074 * 314.99801 * 15 14 13 19 18 F 1.61003 * 90.00023 * 224.99643 * 15 14 13 20 19 F 1.60995 * 90.00088 * 45.00048 * 15 14 13 21 20 C 1.38239 * 119.99104 * 359.95353 * 14 13 12 22 21 C 1.38228 * 120.00692 * 359.86026 * 21 14 13 23 22 C 1.50694 * 117.49957 * 252.50108 * 6 3 2 24 23 O 1.21923 * 119.99745 * 61.16937 * 23 6 3 25 24 O 1.21916 * 120.00593 * 241.16671 * 23 6 3 26 25 H 1.08999 * 109.47022 * 352.83680 * 1 2 3 27 26 H 1.09001 * 109.46738 * 112.83464 * 1 2 3 28 27 H 1.08993 * 109.47196 * 232.83198 * 1 2 3 29 28 H 1.08993 * 115.55438 * 214.28898 * 2 1 3 30 29 H 1.09001 * 109.47320 * 53.28599 * 5 3 2 31 30 H 1.08994 * 109.47326 * 173.29667 * 5 3 2 32 31 H 1.09003 * 109.46782 * 293.29214 * 5 3 2 33 32 H 0.96994 * 119.99843 * 234.39898 * 7 6 3 34 33 H 1.07999 * 119.99921 * 359.97438 * 12 11 8 35 34 H 1.08003 * 119.99897 * 179.97438 * 13 12 11 36 35 H 1.08009 * 119.99158 * 180.02562 * 21 14 13 37 36 H 1.07996 * 120.00376 * 180.02562 * 22 21 14 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.2364 1.3572 0.0000 4 1 3.1715 1.4378 -0.5542 5 6 1.3588 2.6105 -0.0007 6 6 2.2363 0.4948 1.2638 7 7 3.4932 -0.1593 1.6365 8 16 4.8728 0.7390 1.8156 9 8 5.8856 -0.1619 2.2421 10 8 4.9858 1.5384 0.6462 11 6 4.6004 1.8516 3.1545 12 6 4.0575 3.1003 2.9160 13 6 3.8443 3.9733 3.9662 14 6 4.1735 3.5976 5.2552 15 9 3.6453 5.7573 7.8539 16 9 3.2635 3.5419 7.4995 17 9 4.5266 5.9401 5.7612 18 9 5.3551 4.3949 7.2139 19 9 2.4350 5.0871 6.0468 20 6 4.7151 2.3483 5.4938 21 6 4.9248 1.4738 4.4441 22 6 1.3719 0.9449 2.4132 23 8 0.1647 1.0356 2.2690 24 8 1.8797 1.2183 3.4874 25 1 -0.3633 1.0196 0.1281 26 1 -0.3633 -0.3988 -0.9472 27 1 -0.3633 -0.6208 0.8189 28 1 2.0002 -0.8124 -0.5540 29 1 0.6468 2.5559 0.8228 30 1 1.9863 3.4935 0.1194 31 1 0.8180 2.6747 -0.9449 32 1 3.5172 -1.1186 1.7781 33 1 3.8006 3.3940 1.9089 34 1 3.4205 4.9491 3.7798 35 1 4.9720 2.0546 6.5010 36 1 5.3475 0.4976 4.6306 RHF calculation, no. of doubly occupied orbitals= 66 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET