Wall clock time and date at job start Wed Jan 15 2020 13:42:12 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 1.22303 * 1 3 3 O 1.22296 * 119.99752 * 2 1 4 4 C 1.47550 * 120.00023 * 179.73341 * 2 1 3 5 5 C 1.40157 * 120.10413 * 180.27833 * 4 2 1 6 6 C 1.38288 * 118.00385 * 179.97438 * 5 4 2 7 7 C 1.39589 * 118.04241 * 359.97438 * 6 5 4 8 8 N 1.38378 * 120.03533 * 180.02562 * 7 6 5 9 9 C 1.46500 * 120.00291 * 0.02562 * 8 7 6 10 10 C 1.50698 * 109.47300 * 179.97438 * 9 8 7 11 11 C 1.38209 * 119.99875 * 270.27280 * 10 9 8 12 12 C 1.38264 * 119.99841 * 179.97438 * 11 10 9 13 13 C 1.38210 * 119.99890 * 359.97438 * 12 11 10 14 14 C 1.38255 * 120.00195 * 359.97072 * 13 12 11 15 Xx 1.81000 * 119.99849 * 179.97438 * 14 13 12 16 15 F 9.07769 * 134.17750 * 219.93322 * 6 1 2 17 16 F 1.60997 * 90.00023 * 314.99875 * 15 14 13 18 17 F 1.60996 * 90.00162 * 135.00462 * 15 14 13 19 18 F 1.60996 * 90.00425 * 45.00113 * 15 14 13 20 19 F 1.61005 * 89.99931 * 225.00285 * 15 14 13 21 20 C 1.38214 * 120.00213 * 359.82004 * 14 13 12 22 21 N 1.32969 * 119.92276 * 0.02562 * 7 6 5 23 22 N 1.28366 * 122.15690 * 359.72489 * 22 7 6 24 23 H 1.08003 * 120.99612 * 359.94915 * 5 4 2 25 24 H 1.07995 * 120.98098 * 179.97438 * 6 5 4 26 25 H 0.97000 * 120.00004 * 180.02562 * 8 7 6 27 26 H 1.09002 * 109.47061 * 299.99953 * 9 8 7 28 27 H 1.08998 * 109.47283 * 59.99725 * 9 8 7 29 28 H 1.07998 * 120.00440 * 359.97438 * 11 10 9 30 29 H 1.08000 * 119.99562 * 179.97438 * 12 11 10 31 30 H 1.08004 * 119.99747 * 179.97438 * 13 12 11 32 31 H 1.07991 * 120.00129 * 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 1.2230 0.0000 0.0000 3 8 1.8345 1.0591 0.0000 4 6 1.9608 -1.2778 0.0059 5 6 3.3623 -1.2803 0.0118 6 6 4.0094 -2.5025 0.0178 7 6 3.2277 -3.6589 0.0182 8 7 3.8323 -4.9036 0.0246 9 6 5.2935 -5.0082 0.0316 10 6 5.6931 -6.4613 0.0383 11 6 5.8654 -7.1250 1.2383 12 6 6.2315 -8.4583 1.2445 13 6 6.4247 -9.1274 0.0507 14 6 6.2512 -8.4637 -1.1497 15 9 6.7327 -10.1165 -4.1070 16 9 7.8594 -9.9866 -2.1309 17 9 5.1504 -8.6930 -3.2954 18 9 5.6644 -10.5914 -2.1482 19 9 7.3454 -8.0883 -3.2781 20 6 5.8810 -7.1321 -1.1560 21 7 1.9015 -3.5631 0.0123 22 7 1.2984 -2.4299 0.0115 23 1 3.9202 -0.3555 0.0113 24 1 5.0878 -2.5605 0.0221 25 1 3.2886 -5.7069 0.0245 26 1 5.6967 -4.5243 -0.8580 27 1 5.6886 -4.5190 0.9219 28 1 5.7141 -6.6023 2.1712 29 1 6.3666 -8.9768 2.1822 30 1 6.7111 -10.1687 0.0555 31 1 5.7460 -6.6136 -2.0936 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