Wall clock time and date at job start Mon Jan 20 2020 11:38:49 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 1.13605 * 1 3 3 C 1.43192 * 179.97438 * 2 1 4 4 C 1.39725 * 120.08333 * 334.02664 * 3 2 1 5 5 C 1.38078 * 120.14026 * 179.97438 * 4 3 2 6 6 C 1.38066 * 120.30458 * 359.97438 * 5 4 3 7 7 C 1.39693 * 120.15938 * 0.02562 * 6 5 4 8 8 C 1.47859 * 120.07033 * 180.27632 * 7 6 5 9 9 O 1.21553 * 120.00101 * 179.72277 * 8 7 6 10 10 N 1.34782 * 120.00325 * 359.71992 * 8 7 6 11 11 S 1.65598 * 120.00369 * 180.02562 * 10 8 7 12 12 O 1.42097 * 104.27459 * 296.07194 * 11 10 8 13 13 O 1.42103 * 104.27903 * 63.92752 * 11 10 8 14 14 C 1.81395 * 104.44998 * 180.02562 * 11 10 8 15 15 C 1.52994 * 109.47374 * 179.97438 * 14 11 10 16 16 C 1.47202 * 115.54937 * 34.32824 * 15 14 11 17 17 N 9.57427 * 134.66592 * 345.00977 * 3 1 2 18 18 C 1.53000 * 117.49918 * 248.62245 * 15 14 11 19 19 C 1.52999 * 60.00114 * 252.50368 * 18 15 14 20 20 C 1.39295 * 119.85832 * 359.97438 * 7 6 5 21 21 H 1.07995 * 119.92444 * 0.02562 * 4 3 2 22 22 H 1.08003 * 119.85102 * 180.02562 * 5 4 3 23 23 H 1.08000 * 119.91560 * 180.02562 * 6 5 4 24 24 H 1.09006 * 109.47255 * 299.99707 * 14 11 10 25 25 H 1.09000 * 109.47708 * 59.99425 * 14 11 10 26 26 H 1.09000 * 117.50129 * 359.97438 * 18 15 14 27 27 H 1.09007 * 117.49874 * 145.01778 * 18 15 14 28 28 H 1.08996 * 117.50173 * 252.50735 * 19 18 15 29 29 H 1.09006 * 117.51279 * 107.47822 * 19 18 15 30 30 H 1.08000 * 120.14949 * 179.97438 * 20 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 1.1361 0.0000 0.0000 3 6 2.5680 0.0006 0.0000 4 6 3.2688 -1.0860 0.5295 5 6 4.6496 -1.0868 0.5296 6 6 5.3470 -0.0160 0.0069 7 6 4.6591 1.0769 -0.5257 8 6 5.4079 2.2200 -1.0905 9 8 4.8080 3.1681 -1.5582 10 7 6.7557 2.2107 -1.0867 11 16 7.5943 3.4911 -1.7187 12 8 7.2492 3.4900 -3.0972 13 8 7.2506 4.5843 -0.8784 14 6 9.3382 3.0426 -1.4995 15 6 10.2256 4.1598 -2.0518 16 6 9.7012 5.5257 -1.8900 17 7 9.3000 -6.5753 1.7613 18 6 11.0370 3.8590 -3.3136 19 6 11.7409 3.9694 -1.9596 20 6 3.2661 1.0848 -0.5292 21 1 2.7294 -1.9273 0.9388 22 1 5.1866 -1.9294 0.9397 23 1 6.4270 -0.0234 0.0099 24 1 9.5470 2.9032 -0.4387 25 1 9.5453 2.1162 -2.0352 26 1 10.9389 2.8650 -3.7500 27 1 11.1825 4.6726 -4.0243 28 1 12.3495 4.8555 -1.7796 29 1 12.1056 3.0482 -1.5051 30 1 2.7295 1.9276 -0.9394 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