Wall clock time and date at job start Tue Jan 14 2020 13:08:32 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 C 2 2 C 1.52993 * 1 3 3 O 1.42901 * 109.47473 * 2 1 4 4 C 1.53002 * 109.47038 * 120.00321 * 2 1 3 5 5 N 1.46504 * 109.46955 * 304.99517 * 4 2 1 6 6 C 1.34774 * 120.00081 * 179.97438 * 5 4 2 7 7 O 1.21585 * 120.00010 * 0.02562 * 6 5 4 8 8 N 1.34777 * 120.00091 * 180.02562 * 6 5 4 9 9 C 1.39936 * 119.99841 * 175.36895 * 8 6 5 10 10 C 1.38839 * 120.07502 * 35.33920 * 9 8 6 11 11 C 1.38138 * 119.93252 * 179.97438 * 10 9 8 12 12 C 1.38256 * 120.07149 * 0.02562 * 11 10 9 13 13 C 1.38311 * 120.13851 * 359.97438 * 12 11 10 14 Xx 1.80998 * 119.96514 * 179.97438 * 13 12 11 15 14 F 8.83835 * 128.01746 * 184.71431 * 5 1 2 16 15 F 1.60994 * 90.00073 * 315.00360 * 14 13 12 17 16 F 1.61007 * 89.99846 * 135.00301 * 14 13 12 18 17 F 1.61000 * 90.00033 * 45.00398 * 14 13 12 19 18 F 1.60993 * 90.00100 * 225.00145 * 14 13 12 20 19 C 1.38096 * 120.07002 * 359.70091 * 13 12 11 21 20 C 1.50707 * 109.47448 * 239.99908 * 2 1 3 22 21 O 1.21923 * 120.00187 * 119.99922 * 21 2 1 23 22 O 1.21923 * 119.99638 * 300.00242 * 21 2 1 24 23 H 1.08999 * 109.47107 * 59.99815 * 1 2 3 25 24 H 1.08998 * 109.47079 * 179.97438 * 1 2 3 26 25 H 1.08996 * 109.47264 * 300.00026 * 1 2 3 27 26 H 0.96698 * 113.99927 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.47611 * 65.00210 * 4 2 1 29 28 H 1.09000 * 109.46890 * 185.00051 * 4 2 1 30 29 H 0.97001 * 120.00069 * 0.02562 * 5 4 2 31 30 H 0.96998 * 119.99358 * 355.35936 * 8 6 5 32 31 H 1.07999 * 120.03355 * 359.95734 * 10 9 8 33 32 H 1.08003 * 119.96362 * 180.02562 * 11 10 9 34 33 H 1.07998 * 119.93316 * 179.97438 * 12 11 10 35 34 H 1.07995 * 120.03856 * 179.97438 * 20 13 12 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 1.5299 0.0000 0.0000 3 8 2.0063 1.3473 0.0000 4 6 2.0399 -0.7213 1.2492 5 7 1.4558 -0.1037 2.4424 6 6 1.7639 -0.5775 3.6659 7 8 2.5269 -1.5173 3.7795 8 7 1.2261 -0.0096 4.7636 9 6 1.4685 -0.5610 6.0267 10 6 2.7012 -1.1328 6.3113 11 6 2.9375 -1.6758 7.5594 12 6 1.9478 -1.6508 8.5244 13 6 0.7186 -1.0819 8.2440 14 9 -1.7213 -1.0244 10.6384 15 9 -0.2574 -2.5895 9.8695 16 9 -0.8905 0.4849 9.1517 17 9 0.5077 -0.5745 10.6032 18 9 -1.6555 -1.5302 8.4180 19 6 0.4785 -0.5314 7.0005 20 6 2.0324 -0.7104 -1.2305 21 8 2.7333 -0.1179 -2.0330 22 8 1.7378 -1.8777 -1.4234 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 2.9703 1.4235 0.0004 27 1 1.7516 -1.7716 1.2056 28 1 3.1262 -0.6444 1.2951 29 1 0.8468 0.6458 2.3518 30 1 0.6712 0.7814 4.6779 31 1 3.4746 -1.1532 5.5577 32 1 3.8964 -2.1203 7.7815 33 1 2.1348 -2.0763 9.4992 34 1 -0.4816 -0.0878 6.7819 RHF calculation, no. of doubly occupied orbitals= 63 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