Wall clock time and date at job start Mon Jan 20 2020 11:37:17 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 1.50702 * 1 3 3 C 1.38174 * 119.98839 * 2 1 4 4 C 1.38482 * 119.97774 * 180.02562 * 3 2 1 5 5 F 1.35099 * 120.02799 * 179.97438 * 4 3 2 6 6 C 1.38434 * 119.94546 * 359.75005 * 4 3 2 7 7 C 1.38217 * 119.97486 * 0.54444 * 6 4 3 8 8 S 1.76199 * 119.98794 * 179.70762 * 7 6 4 9 9 O 1.42106 * 106.40481 * 23.26742 * 8 7 6 10 10 O 1.42100 * 106.40287 * 156.18375 * 8 7 6 11 11 N 1.65599 * 107.21905 * 269.72569 * 8 7 6 12 12 C 1.34778 * 120.00038 * 179.97438 * 11 8 7 13 13 O 1.21279 * 119.99860 * 0.02562 * 12 11 8 14 14 C 1.50697 * 119.99820 * 180.02562 * 12 11 8 15 15 C 1.53003 * 109.46975 * 180.02562 * 14 12 11 16 16 C 1.53000 * 109.47046 * 299.99508 * 15 14 12 17 17 C 1.52996 * 109.47569 * 59.99746 * 15 14 12 18 18 C 1.47206 * 109.46922 * 179.97438 * 15 14 12 19 19 N 9.22095 * 105.42282 * 280.18980 * 6 1 2 20 20 C 1.38220 * 120.02409 * 359.43267 * 7 6 4 21 21 H 1.09005 * 109.46689 * 269.97701 * 1 2 3 22 22 H 1.08997 * 109.47027 * 29.97713 * 1 2 3 23 23 H 1.09002 * 109.46916 * 149.98393 * 1 2 3 24 24 H 1.08003 * 120.01084 * 359.97380 * 3 2 1 25 25 H 1.07997 * 120.01268 * 180.24964 * 6 4 3 26 26 H 1.09002 * 109.47210 * 299.99966 * 14 12 11 27 27 H 1.08994 * 109.47498 * 59.99973 * 14 12 11 28 28 H 1.09007 * 109.46813 * 60.00355 * 16 15 14 29 29 H 1.08997 * 109.47355 * 179.97438 * 16 15 14 30 30 H 1.09006 * 109.47188 * 300.00553 * 16 15 14 31 31 H 1.09002 * 109.46879 * 60.00122 * 17 15 14 32 32 H 1.08998 * 109.47360 * 179.97438 * 17 15 14 33 33 H 1.08997 * 109.47071 * 300.00322 * 17 15 14 34 34 H 1.08006 * 119.97248 * 180.27447 * 20 7 6 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 1.5070 0.0000 0.0000 3 6 2.1976 1.1968 0.0000 4 6 3.5825 1.1965 -0.0005 5 9 4.2587 2.3660 -0.0011 6 6 4.2733 -0.0032 0.0042 7 6 3.5803 -1.1991 -0.0020 8 16 4.4593 -2.7262 -0.0038 9 8 5.7430 -2.4510 0.5400 10 8 3.5768 -3.6978 0.5405 11 7 4.7027 -3.1498 -1.5861 12 6 5.3586 -4.2885 -1.8856 13 8 5.7702 -5.0031 -0.9963 14 6 5.5806 -4.6737 -3.3255 15 6 6.3431 -5.9987 -3.3872 16 6 7.6945 -5.8426 -2.6870 17 6 5.5290 -7.0888 -2.6874 18 6 6.5594 -6.3753 -4.7938 19 7 6.7158 -1.5775 8.7552 20 6 2.1981 -1.1975 -0.0010 21 1 -0.3633 -0.0004 1.0277 22 1 -0.3633 0.8902 -0.5135 23 1 -0.3633 -0.8899 -0.5141 24 1 1.6576 2.1321 -0.0004 25 1 5.3532 -0.0046 0.0078 26 1 4.6179 -4.7853 -3.8243 27 1 6.1602 -3.8970 -3.8242 28 1 7.5339 -5.5639 -1.6454 29 1 8.2375 -6.7866 -2.7305 30 1 8.2745 -5.0659 -3.1856 31 1 4.5663 -7.2000 -3.1863 32 1 6.0720 -8.0328 -2.7318 33 1 5.3684 -6.8102 -1.6459 34 1 1.6575 -2.1325 -0.0013 RHF calculation, no. of doubly occupied orbitals= 54 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