Wall clock time and date at job start Mon Jan 20 2020 11:48:16 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 1.17407 * 1 3 3 C 1.47195 * 179.97438 * 2 1 4 4 C 1.53002 * 109.47525 * 328.35422 * 3 2 1 5 5 C 1.52993 * 109.47244 * 59.99401 * 4 3 2 6 6 C 1.53002 * 109.46504 * 299.99628 * 4 3 2 7 7 C 1.50696 * 109.47146 * 180.02562 * 4 3 2 8 8 O 1.21277 * 120.00201 * 359.97438 * 7 4 3 9 9 N 1.34777 * 119.99972 * 179.97438 * 7 4 3 10 10 S 1.65601 * 120.00159 * 179.97438 * 9 7 4 11 11 O 1.42096 * 104.27550 * 63.93298 * 10 9 7 12 12 O 1.42093 * 104.27602 * 296.07045 * 10 9 7 13 13 C 1.81409 * 104.44942 * 180.02562 * 10 9 7 14 14 C 1.52999 * 109.46814 * 180.02562 * 13 10 9 15 15 C 1.52997 * 109.47317 * 60.00042 * 14 13 10 16 16 C 1.52992 * 109.46961 * 299.99581 * 14 13 10 17 17 C 1.47206 * 109.46666 * 179.97438 * 14 13 10 18 18 N 9.89973 * 134.79101 * 148.35246 * 3 1 2 19 19 H 4.44649 * 5.63287 * 179.97438 * 4 1 2 20 20 H 1.09004 * 109.47429 * 208.34635 * 3 2 1 21 21 H 1.09004 * 109.46904 * 88.34848 * 3 2 1 22 22 H 1.09000 * 109.47152 * 180.02562 * 5 4 3 23 23 H 1.09001 * 109.47890 * 300.00645 * 5 4 3 24 24 H 1.09004 * 109.47149 * 60.00595 * 5 4 3 25 25 H 1.08996 * 109.47548 * 299.99785 * 6 4 3 26 26 H 1.09001 * 109.47160 * 60.00251 * 6 4 3 27 27 H 1.09000 * 109.46947 * 179.97438 * 6 4 3 28 28 H 1.09000 * 109.47067 * 60.00006 * 13 10 9 29 29 H 1.09001 * 109.46593 * 300.00012 * 13 10 9 30 30 H 1.09002 * 109.47153 * 299.99641 * 15 14 13 31 31 H 1.09001 * 109.46832 * 179.97438 * 15 14 13 32 32 H 1.09004 * 109.47261 * 59.99813 * 15 14 13 33 33 H 1.09001 * 109.47066 * 180.02562 * 16 14 13 34 34 H 1.08996 * 109.47747 * 300.00196 * 16 14 13 35 35 H 1.09002 * 109.47103 * 60.00608 * 16 14 13 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 1.1741 0.0000 0.0000 3 6 2.6460 0.0007 0.0000 4 6 3.1567 -1.2271 0.7568 5 6 2.6472 -2.4968 0.0719 6 6 2.6467 -1.1857 2.1988 7 6 4.6636 -1.2260 0.7573 8 8 5.2696 -0.3316 0.2062 9 7 5.3380 -2.2190 1.3702 10 16 6.9940 -2.2182 1.3702 11 8 7.3438 -1.0535 2.1052 12 8 7.3445 -2.3525 -0.0002 13 6 7.4474 -3.7134 2.2920 14 6 8.9716 -3.8262 2.3628 15 6 9.5416 -2.5968 3.0730 16 6 9.5433 -3.9076 0.9461 17 6 9.3395 -5.0392 3.1114 18 7 9.6191 5.9833 -3.6863 19 1 -1.0497 -0.0002 0.0004 20 1 3.0090 0.9053 0.4879 21 1 3.0093 -0.0288 -1.0273 22 1 3.0106 -3.3714 0.6114 23 1 1.5572 -2.4973 0.0719 24 1 3.0105 -2.5262 -0.9554 25 1 3.0096 -0.2812 2.6868 26 1 1.5567 -1.1863 2.1988 27 1 3.0101 -2.0606 2.7379 28 1 7.0409 -4.5892 1.7863 29 1 7.0404 -3.6552 3.3015 30 1 9.2692 -1.6984 2.5191 31 1 10.6275 -2.6775 3.1238 32 1 9.1343 -2.5388 4.0824 33 1 10.6291 -3.9885 0.9965 34 1 9.1372 -4.7835 0.4401 35 1 9.2709 -3.0092 0.3922 RHF calculation, no. of doubly occupied orbitals= 50 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