Wall clock time and date at job start Wed Jan 15 2020 13:08:07 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= -2 * 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 1.13603 * 1 3 3 C 1.47204 * 179.97438 * 2 1 4 4 C 1.52993 * 109.47231 * 296.72698 * 3 2 1 5 5 C 1.52996 * 109.47202 * 180.02562 * 4 3 2 6 6 N 1.46503 * 109.46942 * 294.99752 * 5 4 3 7 7 S 1.65604 * 119.99651 * 180.02562 * 6 5 4 8 8 O 1.42095 * 106.40264 * 66.46592 * 7 6 5 9 9 O 1.42100 * 106.40179 * 293.54274 * 7 6 5 10 10 C 1.76198 * 107.21514 * 180.02562 * 7 6 5 11 11 C 1.38546 * 119.87072 * 89.99918 * 10 7 6 12 12 F 1.35093 * 119.93717 * 0.04280 * 11 10 7 13 13 C 1.38194 * 120.12613 * 180.02562 * 11 10 7 14 14 C 1.39602 * 119.86939 * 359.97438 * 13 11 10 15 15 C 1.43205 * 120.12542 * 179.97438 * 14 13 11 16 16 N 9.62266 * 121.17626 * 222.59278 * 3 1 2 17 17 C 1.39609 * 119.74976 * 0.25733 * 14 13 11 18 18 C 1.38191 * 119.86702 * 359.48510 * 17 14 13 19 19 F 1.35099 * 119.93285 * 180.27375 * 18 17 14 20 20 C 1.50706 * 109.47102 * 175.00269 * 5 4 3 21 21 O 1.21931 * 119.99761 * 269.99603 * 20 5 4 22 22 O 1.21917 * 120.00302 * 90.00067 * 20 5 4 23 23 H 1.08997 * 109.46526 * 176.73046 * 3 2 1 24 24 H 1.08999 * 109.47232 * 56.73441 * 3 2 1 25 25 H 1.09003 * 109.47413 * 59.99865 * 4 3 2 26 26 H 1.09011 * 109.47374 * 300.00846 * 4 3 2 27 27 H 1.08997 * 109.47103 * 55.00052 * 5 4 3 28 28 H 1.07992 * 120.06261 * 179.97438 * 13 11 10 29 29 H 1.08000 * 120.06333 * 179.74825 * 17 14 13 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 2.6081 0.0007 0.0000 4 6 3.1184 -0.6478 1.2883 5 6 4.6483 -0.6466 1.2886 6 7 5.1375 -1.5016 0.2042 7 16 6.7659 -1.6882 -0.0326 8 8 7.2597 -2.3833 1.1041 9 8 7.2594 -0.4205 -0.4435 10 6 6.9723 -2.7711 -1.4071 11 6 7.0530 -2.2515 -2.6889 12 9 6.9743 -0.9166 -2.8815 13 6 7.2143 -3.0960 -3.7708 14 6 7.2964 -4.4751 -3.5701 15 6 7.4631 -5.3553 -4.6874 16 7 7.5879 6.0629 5.5719 17 6 7.2096 -4.9933 -2.2767 18 6 7.0536 -4.1387 -1.2020 19 9 6.9750 -4.6383 0.0507 20 6 5.1509 -1.1724 2.6085 21 8 5.3533 -0.4042 3.5335 22 8 5.3550 -2.3658 2.7514 23 1 2.9708 1.0268 -0.0586 24 1 2.9717 -0.5629 -0.8593 25 1 2.7555 -1.6740 1.3471 26 1 2.7547 -0.0843 2.1476 27 1 5.0108 0.3707 1.1410 28 1 7.2767 -2.6899 -4.7695 29 1 7.2684 -6.0596 -2.1160 RHF calculation, no. of doubly occupied orbitals= 58 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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