Wall clock time and date at job start Mon Jan 13 2020 19:17:42 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.55163 * 110.71677 * 71.47792 * 5 4 2 7 7 C 1.54910 * 101.58047 * 153.86723 * 6 5 4 8 8 N 1.47423 * 104.83058 * 322.99226 * 7 6 5 9 9 S 1.65602 * 125.64680 * 204.15878 * 8 7 6 10 10 O 1.42099 * 106.40417 * 203.51696 * 9 8 7 11 11 O 1.42094 * 106.40335 * 336.44078 * 9 8 7 12 12 C 1.76207 * 107.21395 * 89.97925 * 9 8 7 13 13 C 1.38236 * 119.99950 * 270.26950 * 12 9 8 14 14 C 1.38233 * 119.99811 * 179.97438 * 13 12 9 15 15 C 1.38230 * 120.00222 * 359.97438 * 14 13 12 16 Xx 1.81001 * 119.99996 * 179.97438 * 15 14 13 17 16 F 9.91380 * 132.79074 * 255.86195 * 4 1 2 18 17 F 1.61005 * 89.99803 * 135.00408 * 16 15 14 19 18 F 1.60996 * 90.00153 * 315.00020 * 16 15 14 20 19 F 1.61004 * 89.99977 * 225.00241 * 16 15 14 21 20 F 1.60993 * 89.99979 * 45.00558 * 16 15 14 22 21 C 1.38235 * 119.99870 * 359.95714 * 15 14 13 23 22 C 1.38232 * 119.99980 * 89.99965 * 12 9 8 24 23 C 1.47025 * 108.70580 * 24.12794 * 8 7 6 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 110.64043 * 308.14613 * 5 4 2 28 27 H 1.08996 * 111.00373 * 271.94186 * 6 5 4 29 28 H 1.09003 * 111.00025 * 35.79838 * 6 5 4 30 29 H 1.08998 * 110.36657 * 81.83129 * 7 6 5 31 30 H 1.08994 * 110.36882 * 204.15660 * 7 6 5 32 31 H 1.08005 * 119.99706 * 359.97438 * 13 12 9 33 32 H 1.08003 * 119.99724 * 179.97438 * 14 13 12 34 33 H 1.08007 * 119.99756 * 180.02562 * 22 15 14 35 34 H 1.08006 * 120.00168 * 0.20909 * 23 12 9 36 35 H 1.08990 * 109.88035 * 239.51957 * 24 8 7 37 36 H 1.08998 * 109.88009 * 118.35331 * 24 8 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 0.2710 -2.5925 -1.3630 7 6 -0.1005 -4.0962 -1.3866 8 7 1.0351 -4.7757 -0.7370 9 16 1.4711 -6.3572 -0.9634 10 8 2.2018 -6.7415 0.1931 11 8 0.3039 -7.0357 -1.4064 12 6 2.6100 -6.3969 -2.3074 13 6 2.1472 -6.5478 -3.6012 14 6 3.0406 -6.5784 -4.6556 15 6 4.3967 -6.4576 -4.4163 16 9 6.6094 -6.5357 -7.0241 17 9 6.3488 -5.2379 -5.1711 18 9 4.7843 -7.7588 -6.4225 19 9 6.5138 -7.4994 -4.9646 20 9 4.6193 -5.4973 -6.6290 21 6 4.8593 -6.3052 -3.1226 22 6 3.9657 -6.2715 -2.0685 23 6 1.7169 -3.8167 0.1444 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.2504 -2.3467 0.8142 27 1 -0.6220 -1.9687 -1.4007 28 1 0.9529 -2.3457 -2.1769 29 1 -1.0181 -4.2690 -0.8243 30 1 -0.2130 -4.4431 -2.4137 31 1 1.0876 -6.6418 -3.7882 32 1 2.6791 -6.6968 -5.6664 33 1 5.9188 -6.2104 -2.9356 34 1 4.3272 -6.1526 -1.0577 35 1 2.7557 -3.7026 -0.1650 36 1 1.6713 -4.1645 1.1764 RHF calculation, no. of doubly occupied orbitals= 66 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