Wall clock time and date at job start Mon Jan 20 2020 11:35:43 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 1.13599 * 1 3 3 C 1.43205 * 179.97438 * 2 1 4 4 C 1.39612 * 120.15002 * 61.35019 * 3 2 1 5 5 C 1.37969 * 119.84976 * 179.97438 * 4 3 2 6 6 C 1.38344 * 120.14707 * 359.74131 * 5 4 3 7 7 C 1.38393 * 120.30452 * 0.51623 * 6 5 4 8 8 C 1.50695 * 119.92358 * 179.76473 * 7 6 5 9 9 S 1.81406 * 109.46931 * 269.72521 * 8 7 6 10 10 O 1.42102 * 110.54485 * 68.37610 * 9 8 7 11 11 O 1.42104 * 110.54086 * 291.62290 * 9 8 7 12 12 N 1.65608 * 104.44738 * 179.97438 * 9 8 7 13 13 C 1.34777 * 119.99860 * 179.97438 * 12 9 8 14 14 O 1.21284 * 119.99750 * 0.02562 * 13 12 9 15 15 C 1.50696 * 120.00141 * 180.02562 * 13 12 9 16 16 H 1.08994 * 115.54858 * 34.41578 * 15 13 12 17 17 C 1.53006 * 117.49931 * 248.75175 * 15 13 12 18 18 C 1.52993 * 117.49921 * 180.09237 * 15 13 12 19 19 H 1.09007 * 117.49748 * 214.99842 * 18 15 13 20 20 C 1.47204 * 117.50278 * 359.97438 * 18 15 13 21 21 N 9.84137 * 119.75377 * 106.73546 * 3 1 2 22 22 C 1.37926 * 120.15019 * 359.48773 * 7 6 5 23 23 H 1.08001 * 120.07660 * 0.02562 * 4 3 2 24 24 H 1.07996 * 119.93151 * 180.02562 * 5 4 3 25 25 H 1.08001 * 119.84867 * 180.28318 * 6 5 4 26 26 H 1.09000 * 109.47400 * 149.72409 * 8 7 6 27 27 H 1.09004 * 109.47038 * 29.72148 * 8 7 6 28 28 H 1.09001 * 117.49827 * 359.97438 * 17 15 13 29 29 H 1.08998 * 117.49988 * 145.01788 * 17 15 13 30 30 H 1.07993 * 120.07489 * 180.23274 * 22 7 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 3.2695 -0.5779 -1.0594 5 6 4.6492 -0.5733 -1.0534 6 6 5.3374 0.0075 -0.0032 7 6 4.6484 0.5780 1.0528 8 6 5.4068 1.2037 2.1948 9 16 5.7126 -0.0457 3.4740 10 8 6.6331 -1.0225 3.0071 11 8 4.4952 -0.4264 4.1003 12 7 6.5434 0.7662 4.6544 13 6 6.9333 0.1191 5.7705 14 8 6.6761 -1.0579 5.9102 15 6 7.6887 0.8580 6.8449 16 1 7.4079 1.9020 6.9837 17 6 9.1579 0.4873 7.0577 18 6 8.1053 0.0673 8.0866 19 1 8.0985 0.5911 9.0425 20 6 7.7370 -1.3569 8.1408 21 7 7.4514 2.4621 -8.1821 22 6 3.2692 0.5804 1.0595 23 1 2.7334 -1.0272 -1.8823 24 1 5.1932 -1.0201 -1.8724 25 1 6.4174 0.0124 -0.0056 26 1 4.8203 2.0197 2.6168 27 1 6.3584 1.5908 1.8303 28 1 9.5778 -0.2913 6.4209 29 1 9.8434 1.2874 7.3369 30 1 2.7328 1.0293 1.8823 RHF calculation, no. of doubly occupied orbitals= 51 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