Wall clock time and date at job start Wed Jan 15 2020 13:20:19 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 1.22393 * 1 3 3 O 1.22391 * 119.99904 * 2 1 4 4 C 1.46932 * 120.00035 * 179.73133 * 2 1 3 5 5 C 1.36136 * 126.42941 * 180.28361 * 4 2 1 6 6 O 1.34427 * 107.11164 * 180.02562 * 5 4 2 7 7 C 1.34300 * 108.29520 * 0.02562 * 6 5 4 8 8 N 1.38065 * 125.44299 * 179.97438 * 7 6 5 9 9 C 1.46497 * 120.00063 * 359.97438 * 8 7 6 10 10 C 1.50705 * 109.47277 * 179.97438 * 9 8 7 11 11 C 1.38213 * 119.99908 * 270.27104 * 10 9 8 12 12 C 1.38261 * 119.99904 * 180.02562 * 11 10 9 13 13 C 1.38219 * 119.99469 * 359.97438 * 12 11 10 14 14 C 1.38251 * 120.00424 * 359.97438 * 13 12 11 15 Xx 1.81000 * 119.99931 * 179.97438 * 14 13 12 16 15 F 9.13555 * 112.74610 * 209.86651 * 6 1 2 17 16 F 1.61000 * 89.99966 * 315.00274 * 15 14 13 18 17 F 1.61000 * 90.00034 * 135.00274 * 15 14 13 19 18 F 1.60992 * 89.99999 * 45.00222 * 15 14 13 20 19 F 1.61001 * 89.99947 * 225.00395 * 15 14 13 21 20 C 1.38209 * 120.00071 * 359.81673 * 14 13 12 22 21 N 1.30723 * 109.11478 * 359.72299 * 7 6 5 23 22 H 1.08006 * 126.44834 * 359.97438 * 5 4 2 24 23 H 0.97004 * 120.00538 * 179.97438 * 8 7 6 25 24 H 1.09002 * 109.47224 * 299.99956 * 9 8 7 26 25 H 1.09009 * 109.47065 * 59.99931 * 9 8 7 27 26 H 1.07994 * 119.99952 * 359.97438 * 11 10 9 28 27 H 1.07997 * 119.99841 * 179.97438 * 12 11 10 29 28 H 1.08005 * 119.99193 * 179.97438 * 13 12 11 30 29 H 1.08002 * 120.00241 * 179.97438 * 21 14 13 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 1.2239 0.0000 0.0000 3 8 1.8359 1.0599 0.0000 4 6 1.9586 -1.2725 0.0060 5 6 3.3114 -1.4249 0.0121 6 8 3.5606 -2.7458 0.0155 7 6 2.3857 -3.3965 0.0110 8 7 2.2303 -4.7684 0.0121 9 6 3.4084 -5.6390 0.0180 10 6 2.9680 -7.0803 0.0186 11 6 2.7560 -7.7376 1.2158 12 6 2.3525 -9.0600 1.2164 13 6 2.1606 -9.7244 0.0197 14 6 2.3716 -9.0666 -1.1779 15 9 1.8959 -10.7120 -4.1350 16 9 2.9182 -11.2099 -2.1654 17 9 1.3236 -8.6639 -3.3244 18 9 0.7402 -10.5470 -2.1852 19 9 3.5017 -9.3269 -3.3046 20 6 2.7708 -7.7434 -1.1785 21 7 1.4128 -2.5234 0.0109 22 1 4.0463 -0.6334 0.0131 23 1 1.3410 -5.1558 0.0089 24 1 4.0097 -5.4429 -0.8698 25 1 4.0024 -5.4406 0.9103 26 1 2.9064 -7.2185 2.1508 27 1 2.1872 -9.5737 2.1519 28 1 1.8457 -10.7576 0.0202 29 1 2.9361 -7.2296 -2.1139 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). 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