Wall clock time and date at job start Mon Jan 13 2020 17:37:36 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 1.53001 * 1 3 3 C 1.52996 * 109.46943 * 2 1 4 4 C 1.52998 * 109.47135 * 120.00068 * 2 1 3 5 5 C 1.50708 * 109.46914 * 300.00197 * 4 2 1 6 6 O 1.21287 * 119.99885 * 359.97438 * 5 4 2 7 7 N 1.34778 * 119.99963 * 180.02562 * 5 4 2 8 8 C 1.39920 * 120.00127 * 175.35732 * 7 5 4 9 9 C 1.38857 * 120.06873 * 35.34021 * 8 7 5 10 10 C 1.38131 * 119.92788 * 180.02562 * 9 8 7 11 11 C 1.38261 * 120.07009 * 0.02562 * 10 9 8 12 12 C 1.38298 * 120.14563 * 0.02562 * 11 10 9 13 Xx 1.80996 * 119.96927 * 179.97438 * 12 11 10 14 13 F 8.96550 * 126.61336 * 125.71256 * 4 1 2 15 14 F 1.61009 * 89.99830 * 314.99994 * 13 12 11 16 15 F 1.60999 * 90.00103 * 134.99660 * 13 12 11 17 16 F 1.60997 * 89.99832 * 44.99701 * 13 12 11 18 17 F 1.61002 * 90.00081 * 225.00171 * 13 12 11 19 18 C 1.38093 * 120.06540 * 359.67566 * 12 11 10 20 19 C 1.50705 * 109.47021 * 239.99981 * 2 1 3 21 20 O 1.21919 * 119.99549 * 150.00159 * 20 2 1 22 21 O 1.21917 * 120.00047 * 329.99894 * 20 2 1 23 22 H 1.08997 * 109.47151 * 60.00349 * 1 2 3 24 23 H 1.09001 * 109.47313 * 179.97438 * 1 2 3 25 24 H 1.08997 * 109.47285 * 299.99958 * 1 2 3 26 25 H 1.09005 * 109.47392 * 59.99924 * 3 2 1 27 26 H 1.09005 * 109.46957 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.47363 * 300.00084 * 3 2 1 29 28 H 1.09005 * 109.47388 * 59.99698 * 4 2 1 30 29 H 1.08995 * 109.47183 * 180.02562 * 4 2 1 31 30 H 0.97002 * 119.99836 * 355.36025 * 7 5 4 32 31 H 1.08001 * 120.03218 * 359.97060 * 9 8 7 33 32 H 1.07999 * 119.96393 * 179.97438 * 10 9 8 34 33 H 1.08001 * 119.92304 * 179.97438 * 11 10 9 35 34 H 1.08002 * 120.03433 * 179.97438 * 19 12 11 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 1.5376 -0.0108 2.4797 6 8 0.8407 0.9756 2.3684 7 7 1.8636 -0.4710 3.7039 8 6 1.4793 0.2423 4.8446 9 6 0.2639 0.9134 4.8689 10 6 -0.1123 1.6171 5.9964 11 6 0.7200 1.6541 7.0998 12 6 1.9316 0.9876 7.0784 13 9 3.9807 1.0805 9.8147 14 9 2.7661 2.6246 8.6571 15 9 3.2694 -0.5450 8.3936 16 9 1.7548 0.7596 9.4835 17 9 4.2809 1.3201 7.5670 18 6 2.3108 0.2772 5.9566 19 6 2.0323 -0.7104 -1.2305 20 8 3.0977 -0.3882 -1.7282 21 8 1.3734 -1.6074 -1.7282 22 1 -0.3633 0.5138 -0.8900 23 1 -0.3634 -1.0277 -0.0005 24 1 -0.3634 0.5138 0.8899 25 1 1.6766 1.9564 0.8900 26 1 3.1300 1.4425 0.0005 27 1 1.6766 1.9563 -0.8899 28 1 1.6766 -1.7490 1.2493 29 1 3.1300 -0.7209 1.2495 30 1 2.3647 -1.2966 3.7940 31 1 -0.3860 0.8859 4.0068 32 1 -1.0573 2.1396 6.0158 33 1 0.4237 2.2053 7.9800 34 1 3.2573 -0.2427 5.9403 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