Wall clock time and date at job start Mon Jan 20 2020 11:24:12 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 C 2 2 C 1.50703 * 1 3 3 C 1.38210 * 119.99754 * 2 1 4 4 C 1.38264 * 119.99859 * 180.02562 * 3 2 1 5 5 C 1.38210 * 119.99661 * 0.02562 * 4 3 2 6 6 C 1.50705 * 119.99757 * 179.97438 * 5 4 3 7 7 C 1.38259 * 120.00438 * 359.97438 * 5 4 3 8 8 S 1.76193 * 119.99953 * 179.97438 * 7 5 4 9 9 O 1.42109 * 106.40041 * 181.46135 * 8 7 5 10 10 O 1.42104 * 106.40402 * 48.54337 * 8 7 5 11 11 N 1.65594 * 107.22144 * 295.00133 * 8 7 5 12 12 C 1.34784 * 120.00243 * 180.02562 * 11 8 7 13 13 O 1.21283 * 119.99649 * 0.02562 * 12 11 8 14 14 C 1.50697 * 119.99774 * 179.72904 * 12 11 8 15 15 C 1.53003 * 109.46624 * 180.02562 * 14 12 11 16 16 C 1.52999 * 109.47022 * 299.99447 * 15 14 12 17 17 C 1.52995 * 109.47555 * 59.99905 * 15 14 12 18 18 C 1.47205 * 109.46824 * 179.97438 * 15 14 12 19 19 N 8.89147 * 121.15166 * 133.33705 * 5 1 2 20 20 C 1.38209 * 119.99791 * 0.25800 * 7 5 4 21 21 H 1.09006 * 109.47331 * 89.99698 * 1 2 3 22 22 H 1.09004 * 109.47242 * 209.99282 * 1 2 3 23 23 H 1.08999 * 109.47361 * 329.99797 * 1 2 3 24 24 H 1.07995 * 120.00201 * 0.02562 * 3 2 1 25 25 H 1.07995 * 119.99832 * 179.97438 * 4 3 2 26 26 H 1.09002 * 109.47208 * 270.01928 * 6 5 4 27 27 H 1.08995 * 109.47079 * 30.01794 * 6 5 4 28 28 H 1.09004 * 109.47176 * 150.01799 * 6 5 4 29 29 H 1.09001 * 109.46809 * 299.99238 * 14 12 11 30 30 H 1.08993 * 109.47525 * 59.99679 * 14 12 11 31 31 H 1.08994 * 109.46996 * 60.00257 * 16 15 14 32 32 H 1.08996 * 109.47277 * 180.02562 * 16 15 14 33 33 H 1.09001 * 109.47339 * 300.00413 * 16 15 14 34 34 H 1.08993 * 109.47426 * 59.99783 * 17 15 14 35 35 H 1.08996 * 109.47042 * 179.97438 * 17 15 14 36 36 H 1.09003 * 109.46931 * 299.99716 * 17 15 14 37 37 H 1.08003 * 120.00164 * 179.71916 * 20 7 5 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 1.5070 0.0000 0.0000 3 6 2.1980 1.1970 0.0000 4 6 3.5807 1.1970 -0.0005 5 6 4.2717 0.0000 -0.0016 6 6 5.7787 0.0000 -0.0028 7 6 3.5804 -1.1974 -0.0016 8 16 4.4615 -2.7232 -0.0037 9 8 3.4818 -3.7521 -0.0380 10 8 5.4449 -2.6201 1.0169 11 7 5.2839 -2.8125 -1.4382 12 6 6.0495 -3.8879 -1.7102 13 8 6.1358 -4.7903 -0.9045 14 6 6.7931 -3.9719 -3.0183 15 6 7.5795 -5.2831 -3.0745 16 6 8.5782 -5.3288 -1.9164 17 6 6.6124 -6.4632 -2.9609 18 6 8.3053 -5.3655 -4.3525 19 7 8.8692 5.2222 -5.5378 20 6 2.1983 -1.1974 -0.0059 21 1 -0.3634 0.0001 -1.0277 22 1 -0.3634 -0.8901 0.5137 23 1 -0.3634 0.8899 0.5138 24 1 1.6580 2.1322 0.0004 25 1 4.1206 2.1323 -0.0010 26 1 6.1413 0.0008 -1.0307 27 1 6.1424 0.8896 0.5114 28 1 6.1425 -0.8904 0.5101 29 1 6.0815 -3.9398 -3.8434 30 1 7.4817 -3.1310 -3.0995 31 1 8.0405 -5.2680 -0.9703 32 1 9.1388 -6.2627 -1.9567 33 1 9.2673 -4.4881 -1.9974 34 1 5.9009 -6.4307 -3.7859 35 1 7.1727 -7.3973 -3.0014 36 1 6.0746 -6.4024 -2.0147 37 1 1.6583 -2.1327 -0.0105 RHF calculation, no. of doubly occupied orbitals= 54 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