Wall clock time and date at job start Thu Jan 16 2020 21:32:51 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 N 2 2 C 1.13603 * 1 3 3 C 1.43202 * 179.97438 * 2 1 4 4 C 1.39629 * 120.14458 * 201.88623 * 3 2 1 5 5 C 1.37947 * 119.84494 * 179.97438 * 4 3 2 6 6 C 1.38360 * 120.15180 * 359.97438 * 5 4 3 7 7 S 1.76204 * 119.85189 * 179.97438 * 6 5 4 8 8 O 1.42105 * 106.39972 * 336.45800 * 7 6 5 9 9 O 1.42098 * 106.40426 * 203.53972 * 7 6 5 10 10 N 1.65595 * 107.21987 * 89.99684 * 7 6 5 11 11 C 1.46925 * 120.63264 * 269.72689 * 10 7 6 12 12 C 1.53624 * 108.54476 * 126.36850 * 11 10 7 13 13 C 1.53036 * 109.24529 * 54.85320 * 12 11 10 14 14 C 1.47205 * 109.44779 * 58.52624 * 13 12 11 15 15 N 8.83267 * 146.05842 * 111.86100 * 3 1 2 16 16 C 1.50693 * 109.46177 * 178.49156 * 13 12 11 17 17 O 1.21932 * 119.99839 * 270.06824 * 16 13 12 18 18 O 1.21920 * 120.00234 * 90.06682 * 16 13 12 19 19 C 1.53034 * 109.53843 * 298.51529 * 13 12 11 20 20 C 1.46933 * 120.62849 * 90.00170 * 10 7 6 21 21 C 1.38363 * 120.30568 * 0.25553 * 6 5 4 22 22 C 1.37952 * 120.14847 * 359.48452 * 21 6 5 23 23 H 1.07999 * 120.08291 * 359.95746 * 4 3 2 24 24 H 1.08005 * 119.93179 * 180.02562 * 5 4 3 25 25 H 1.09004 * 109.58173 * 246.20142 * 11 10 7 26 26 H 1.08999 * 109.58418 * 6.62073 * 11 10 7 27 27 H 1.08999 * 109.63032 * 294.86137 * 12 11 10 28 28 H 1.09007 * 109.42932 * 174.72603 * 12 11 10 29 29 H 1.09000 * 109.49815 * 301.41151 * 19 13 12 30 30 H 1.09001 * 109.49818 * 181.31498 * 19 13 12 31 31 H 1.08994 * 109.58440 * 353.37472 * 20 10 7 32 32 H 1.08998 * 109.58455 * 113.79928 * 20 10 7 33 33 H 1.08005 * 119.92749 * 179.74593 * 21 6 5 34 34 H 1.07996 * 120.07639 * 180.22903 * 22 21 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 7 0.0000 0.0000 0.0000 2 6 1.1360 0.0000 0.0000 3 6 2.5680 0.0006 0.0000 4 6 3.2687 1.1214 0.4501 5 6 4.6482 1.1151 0.4479 6 6 5.3374 0.0015 0.0016 7 16 7.0994 0.0023 0.0016 8 8 7.5000 1.3651 -0.0390 9 8 7.5012 -0.9551 -0.9686 10 7 7.5899 -0.5857 1.4699 11 6 7.8169 0.3227 2.6021 12 6 6.9905 -0.1723 3.7989 13 6 7.3431 -1.6336 4.0855 14 6 8.7844 -1.7445 4.3638 15 7 9.8952 1.8388 -4.5771 16 6 6.5624 -2.1131 5.2819 17 8 7.0283 -1.9925 6.4022 18 8 5.4649 -2.6217 5.1297 19 6 6.9912 -2.4931 2.8691 20 6 7.8122 -2.0252 1.6634 21 6 4.6494 -1.1107 -0.4502 22 6 3.2699 -1.1200 -0.4485 23 1 2.7321 1.9913 0.7989 24 1 5.1916 1.9811 0.7961 25 1 8.8756 0.3255 2.8617 26 1 7.5024 1.3304 2.3308 27 1 5.9282 -0.0929 3.5682 28 1 7.2197 0.4358 4.6741 29 1 5.9289 -2.3919 2.6472 30 1 7.2209 -3.5370 3.0826 31 1 7.4946 -2.5669 0.7726 32 1 8.8705 -2.2099 1.8480 33 1 5.1936 -1.9751 -0.8011 34 1 2.7341 -1.9901 -0.7980 RHF calculation, no. of doubly occupied orbitals= 57 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) 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