Wall clock time and date at job start Mon Jan 20 2020 11:54:11 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 1.47200 * 1 3 3 C 1.17396 * 179.97438 * 2 1 4 4 C 1.47202 * 179.97438 * 91.26283 * 3 2 1 5 5 S 1.81404 * 109.46980 * 163.55192 * 4 3 2 6 6 O 1.42097 * 110.54583 * 68.37440 * 5 4 3 7 7 O 1.42104 * 110.54050 * 291.62713 * 5 4 3 8 8 N 1.65594 * 104.44989 * 180.02562 * 5 4 3 9 9 C 1.34784 * 120.00099 * 179.97438 * 8 5 4 10 10 O 1.21281 * 119.99826 * 0.02562 * 9 8 5 11 11 C 1.50694 * 119.99985 * 179.97438 * 9 8 5 12 12 C 1.52999 * 109.47478 * 300.00465 * 11 9 8 13 13 C 1.47196 * 109.47294 * 65.00146 * 12 11 9 14 14 N 6.84227 * 168.82324 * 15.10743 * 2 1 3 15 15 C 1.50701 * 109.47114 * 180.02562 * 11 9 8 16 16 C 1.38235 * 119.99808 * 240.00297 * 15 11 9 17 17 C 1.38243 * 119.99602 * 179.97438 * 16 15 11 18 18 C 1.38232 * 120.00069 * 0.09581 * 17 16 15 19 19 C 1.38234 * 119.99866 * 359.86117 * 18 17 16 20 20 C 1.38230 * 119.99865 * 59.98042 * 15 11 9 21 21 H 1.09000 * 109.47288 * 285.18136 * 1 2 3 22 22 H 1.08995 * 109.47489 * 45.18765 * 1 2 3 23 23 H 1.09003 * 109.47051 * 165.18840 * 1 2 3 24 24 H 1.09002 * 109.46969 * 43.55770 * 4 3 2 25 25 H 1.08994 * 109.47314 * 283.54860 * 4 3 2 26 26 H 1.09005 * 109.46987 * 60.00473 * 11 9 8 27 27 H 1.09000 * 109.46902 * 184.99832 * 12 11 9 28 28 H 1.09005 * 109.46820 * 304.99946 * 12 11 9 29 29 H 1.08000 * 120.00616 * 359.70324 * 16 15 11 30 30 H 1.08001 * 119.99556 * 179.97438 * 17 16 15 31 31 H 1.07997 * 119.99689 * 179.97438 * 18 17 16 32 32 H 1.08000 * 119.99729 * 180.02562 * 19 18 17 33 33 H 1.08001 * 120.00371 * 0.02562 * 20 15 11 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 1.4720 0.0000 0.0000 3 6 2.6460 0.0005 0.0000 4 6 4.1180 0.0012 -0.0007 5 16 4.7216 1.6418 -0.4852 6 8 4.4255 2.5996 0.5218 7 8 4.4247 1.8990 -1.8509 8 7 6.3713 1.5034 -0.4456 9 6 7.1442 2.5622 -0.7591 10 8 6.6314 3.6164 -1.0698 11 6 8.6454 2.4363 -0.7225 12 6 9.0913 2.0590 0.6916 13 6 8.5801 0.7199 1.0264 14 7 8.1845 -1.2804 -0.3457 15 6 9.2694 3.7519 -1.1113 16 6 10.1000 3.8238 -2.2139 17 6 10.6720 5.0307 -2.5708 18 6 10.4149 6.1651 -1.8239 19 6 9.5835 6.0932 -0.7219 20 6 9.0108 4.8866 -0.3656 21 1 -0.3634 0.2691 0.9918 22 1 -0.3634 0.7242 -0.7290 23 1 -0.3633 -0.9935 -0.2627 24 1 4.4813 -0.7434 -0.7090 25 1 4.4819 -0.2394 0.9982 26 1 8.9623 1.6627 -1.4220 27 1 10.1802 2.0548 0.7401 28 1 8.6987 2.7861 1.4025 29 1 10.3057 2.9363 -2.7940 30 1 11.3213 5.0867 -3.4321 31 1 10.8620 7.1078 -2.1026 32 1 9.3823 6.9796 -0.1386 33 1 8.3619 4.8305 0.4960 RHF calculation, no. of doubly occupied orbitals= 52 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