Wall clock time and date at job start Mon Jan 13 2020 20:17:41 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 H 1.09002 * 109.87735 * 49.29536 * 4 2 1 6 6 C 1.54327 * 109.88158 * 288.28205 * 4 2 1 7 7 C 1.55159 * 102.94508 * 218.39048 * 6 4 2 8 8 H 1.08997 * 111.00036 * 277.42605 * 7 6 4 9 9 F 1.39892 * 111.00303 * 153.61392 * 7 6 4 10 10 C 1.54908 * 101.58232 * 35.49785 * 7 6 4 11 11 N 1.47024 * 109.88915 * 170.31788 * 4 2 1 12 12 S 1.65601 * 125.81707 * 298.40115 * 11 4 2 13 13 O 1.42105 * 106.40433 * 23.40558 * 12 11 4 14 14 O 1.42099 * 106.40306 * 156.32825 * 12 11 4 15 15 C 1.76203 * 107.21737 * 269.86848 * 12 11 4 16 16 C 1.38227 * 120.00251 * 270.27174 * 15 12 11 17 17 C 1.38236 * 120.00454 * 180.02562 * 16 15 12 18 18 C 1.38231 * 119.99726 * 359.97438 * 17 16 15 19 Xx 1.81003 * 120.00139 * 179.97438 * 18 17 16 20 19 F 9.09875 * 129.75349 * 252.75761 * 4 1 2 21 20 F 1.60993 * 89.99984 * 135.00146 * 19 18 17 22 21 F 1.61004 * 89.99590 * 315.00354 * 19 18 17 23 22 F 1.60998 * 90.00099 * 225.00351 * 19 18 17 24 23 F 1.61002 * 89.99969 * 45.00031 * 19 18 17 25 24 C 1.38237 * 120.00225 * 359.96008 * 18 17 16 26 25 C 1.38237 * 119.99767 * 359.85967 * 25 18 17 27 26 H 1.09009 * 110.71797 * 336.75291 * 6 4 2 28 27 H 1.09007 * 110.71982 * 100.02257 * 6 4 2 29 28 H 1.09001 * 110.36262 * 81.83161 * 10 7 6 30 29 H 1.08991 * 110.37051 * 204.15420 * 10 7 6 31 30 H 1.08006 * 119.99853 * 359.97438 * 16 15 12 32 31 H 1.07997 * 120.00076 * 179.97438 * 17 16 15 33 32 H 1.07998 * 120.00429 * 180.02562 * 25 18 17 34 33 H 1.08004 * 120.00068 * 180.02562 * 26 25 18 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 1 1.5792 -1.9639 -0.7679 6 6 1.8410 -1.9806 1.3874 7 6 3.2504 -2.5893 1.6125 8 1 3.3464 -3.5498 1.1063 9 9 3.5303 -2.7145 2.9774 10 6 4.1591 -1.5214 0.9540 11 7 3.4031 -1.0577 -0.2275 12 16 4.0590 -0.3724 -1.5850 13 8 3.0265 0.3982 -2.1845 14 8 5.3103 0.1755 -1.1933 15 6 4.4188 -1.6815 -2.7082 16 6 5.6516 -2.3054 -2.6705 17 6 5.9341 -3.3321 -3.5520 18 6 4.9834 -3.7351 -4.4710 19 9 5.6818 -6.2758 -6.6513 20 9 3.9107 -5.7295 -5.3309 21 9 6.7963 -4.4281 -5.9207 22 9 4.7194 -4.2186 -6.8300 23 9 5.9876 -5.9391 -4.4217 24 6 3.7500 -3.1121 -4.5080 25 6 3.4662 -2.0879 -3.6239 26 1 1.6119 -1.2434 2.1570 27 1 1.0824 -2.7630 1.3632 28 1 4.3333 -0.6948 1.6429 29 1 5.1055 -1.9660 0.6466 30 1 6.3946 -1.9903 -1.9527 31 1 6.8975 -3.8192 -3.5228 32 1 3.0070 -3.4272 -5.2257 33 1 2.5024 -1.6014 -3.6524 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