Wall clock time and date at job start Wed Jan 15 2020 13:31:17 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 * 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 1.22203 * 1 3 3 O 1.22193 * 119.99833 * 2 1 4 4 C 1.48293 * 119.99965 * 179.73053 * 2 1 3 5 5 C 1.39086 * 120.51353 * 180.27657 * 4 2 1 6 6 C 1.39987 * 118.17341 * 179.97438 * 5 4 2 7 7 N 1.38489 * 120.51876 * 180.02562 * 6 5 4 8 8 C 1.46501 * 119.99693 * 0.02562 * 7 6 5 9 9 C 1.50705 * 109.46674 * 179.97438 * 8 7 6 10 10 C 1.38214 * 119.99582 * 270.27232 * 9 8 7 11 11 C 1.38263 * 119.99518 * 180.02562 * 10 9 8 12 12 C 1.38211 * 120.00122 * 359.97329 * 11 10 9 13 13 C 1.38263 * 120.00135 * 359.97438 * 12 11 10 14 Xx 1.80996 * 119.99902 * 179.97438 * 13 12 11 15 14 F 9.08908 * 150.53058 * 292.49227 * 5 1 2 16 15 F 1.60990 * 90.00194 * 314.99708 * 14 13 12 17 16 F 1.61001 * 89.99942 * 134.99981 * 14 13 12 18 17 F 1.60993 * 90.00320 * 44.99996 * 14 13 12 19 18 F 1.61000 * 89.99816 * 224.99595 * 14 13 12 20 19 C 1.38217 * 119.99533 * 359.80990 * 13 12 11 21 20 N 1.32771 * 118.96668 * 0.02562 * 6 5 4 22 21 C 1.31890 * 120.91971 * 0.02562 * 21 6 5 23 22 N 1.31494 * 122.03566 * 359.72918 * 22 21 6 24 23 H 1.07999 * 120.91224 * 359.95539 * 5 4 2 25 24 H 0.96999 * 120.00051 * 180.02562 * 7 6 5 26 25 H 1.08996 * 109.47059 * 299.99914 * 8 7 6 27 26 H 1.08994 * 109.47095 * 60.00500 * 8 7 6 28 27 H 1.07996 * 120.00652 * 359.97438 * 10 9 8 29 28 H 1.07998 * 119.99698 * 179.97438 * 11 10 9 30 29 H 1.07997 * 119.99980 * 179.97438 * 12 11 10 31 30 H 1.07997 * 119.99379 * 180.02562 * 20 13 12 32 31 H 1.08001 * 118.98378 * 180.02562 * 22 21 6 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 1.2220 0.0000 0.0000 3 8 1.8330 1.0582 0.0000 4 6 1.9635 -1.2842 0.0060 5 6 3.3543 -1.2967 0.0119 6 6 4.0041 -2.5366 0.0180 7 7 5.3873 -2.6056 0.0245 8 6 6.1821 -1.3750 0.0256 9 6 7.6481 -1.7239 0.0337 10 6 8.3131 -1.8867 1.2344 11 6 9.6582 -2.2063 1.2418 12 6 10.3378 -2.3636 0.0486 13 6 9.6723 -2.2018 -1.1525 14 9 11.3519 -2.5924 -4.1077 15 9 11.7806 -1.5277 -2.1367 16 9 9.3442 -3.2866 -3.2934 17 9 11.2561 -3.7433 -2.1444 18 9 9.8687 -1.0711 -3.2857 19 6 8.3266 -1.8867 -1.1599 20 7 3.2738 -3.6454 0.0175 21 6 1.9561 -3.5889 0.0108 22 7 1.3069 -2.4454 0.0097 23 1 3.9174 -0.3751 0.0114 24 1 5.8298 -3.4688 0.0283 25 1 5.9517 -0.7929 -0.8667 26 1 5.9435 -0.7892 0.9133 27 1 7.7822 -1.7634 2.1668 28 1 10.1779 -2.3331 2.1800 29 1 11.3886 -2.6129 0.0544 30 1 7.8067 -1.7608 -2.0981 31 1 1.3928 -4.5104 0.0110 RHF calculation, no. of doubly occupied orbitals= 60 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