Wall clock time and date at job start Tue Jan 14 2020 13:54:35 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 1.21920 * 1 3 3 O 1.21925 * 119.99703 * 2 1 4 4 C 1.50699 * 120.00555 * 179.71995 * 2 1 3 5 5 N 1.46495 * 109.46766 * 359.97438 * 4 2 1 6 6 C 1.34965 * 126.38862 * 270.30748 * 5 4 2 7 7 N 1.30559 * 108.85497 * 179.97438 * 6 5 4 8 8 C 1.34368 * 109.31618 * 0.02562 * 7 6 5 9 9 N 1.40531 * 126.04407 * 180.02562 * 8 7 6 10 10 C 1.34777 * 120.00089 * 179.97438 * 9 8 7 11 11 O 1.21602 * 119.99968 * 359.97438 * 10 9 8 12 12 N 1.34771 * 120.00233 * 180.02562 * 10 9 8 13 13 C 1.39934 * 120.00355 * 175.36262 * 12 10 9 14 14 C 1.38858 * 120.06771 * 35.33580 * 13 12 10 15 15 C 1.38128 * 119.93019 * 180.02562 * 14 13 12 16 16 C 1.38259 * 120.06987 * 0.02762 * 15 14 13 17 17 C 1.38304 * 120.14372 * 359.96946 * 16 15 14 18 Xx 1.80999 * 119.96728 * 180.02562 * 17 16 15 19 18 F 8.83833 * 119.60242 * 240.16554 * 9 1 2 20 19 F 1.60999 * 90.00072 * 315.00435 * 18 17 16 21 20 F 1.60999 * 89.99928 * 135.00435 * 18 17 16 22 21 F 1.60994 * 90.00144 * 45.00415 * 18 17 16 23 22 F 1.61000 * 90.00154 * 225.00365 * 18 17 16 24 23 C 1.38098 * 120.06743 * 359.73110 * 17 16 15 25 24 C 1.35202 * 107.90729 * 359.76561 * 8 7 6 26 25 H 1.09003 * 109.46702 * 119.99802 * 4 2 1 27 26 H 1.09004 * 109.47192 * 239.99845 * 4 2 1 28 27 H 1.08001 * 125.56935 * 359.94667 * 6 5 4 29 28 H 0.97003 * 120.00525 * 359.97438 * 9 8 7 30 29 H 0.97000 * 120.00331 * 355.36025 * 12 10 9 31 30 H 1.08001 * 120.03094 * 359.97438 * 14 13 12 32 31 H 1.07997 * 119.96621 * 179.97438 * 15 14 13 33 32 H 1.08001 * 119.93347 * 179.97438 * 16 15 14 34 33 H 1.07997 * 120.03333 * 179.97438 * 24 17 16 35 34 H 1.07995 * 126.65428 * 179.97438 * 25 8 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0064 5 7 1.0209 -2.4185 0.0124 6 6 0.4966 -3.0178 1.1022 7 7 -0.3113 -3.9670 0.7140 8 6 -0.3334 -4.0105 -0.6288 9 7 -1.0859 -4.8995 -1.4151 10 6 -1.0160 -4.8348 -2.7595 11 8 -0.3022 -4.0069 -3.2921 12 7 -1.7381 -5.6870 -3.5136 13 6 -1.7414 -5.5578 -4.9070 14 6 -0.5911 -5.1526 -5.5709 15 6 -0.5977 -5.0255 -6.9463 16 6 -1.7482 -5.3007 -7.6619 17 6 -2.8956 -5.7046 -7.0037 18 9 -5.7345 -6.3873 -8.7835 19 9 -4.1778 -4.7245 -8.8102 20 9 -4.6200 -7.4041 -7.0804 21 9 -3.5301 -6.8977 -9.0142 22 9 -5.2679 -5.2309 -6.8765 23 6 -2.8937 -5.8395 -5.6293 24 6 0.4920 -3.0439 -1.0896 25 1 2.5994 -1.3670 -0.8834 26 1 2.5995 -1.3583 0.8966 27 1 0.7108 -2.7552 2.1277 28 1 -1.6557 -5.5597 -0.9903 29 1 -2.2555 -6.3900 -3.0906 30 1 0.3075 -4.9362 -5.0122 31 1 0.2965 -4.7099 -7.4631 32 1 -1.7511 -5.2002 -8.7372 33 1 -3.7901 -6.1545 -5.1159 34 1 0.7000 -2.8128 -2.1238 RHF calculation, no. of doubly occupied orbitals= 66 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