Wall clock time and date at job start Tue Jan 14 2020 12:46:38 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 1.21915 * 1 3 3 O 1.21925 * 119.99838 * 2 1 4 4 C 1.50704 * 120.00401 * 179.72733 * 2 1 3 5 5 C 1.52998 * 119.64788 * 224.27343 * 4 2 1 6 6 C 1.52998 * 130.40154 * 149.99849 * 4 2 1 7 7 H 1.08999 * 130.40045 * 359.97438 * 6 4 2 8 8 C 1.52995 * 90.10335 * 229.23188 * 6 4 2 9 9 H 1.08997 * 113.13647 * 244.64165 * 8 6 4 10 10 N 1.46504 * 113.13329 * 115.24215 * 8 6 4 11 11 C 1.34776 * 120.00185 * 155.00264 * 10 8 6 12 12 O 1.21591 * 119.99694 * 359.97438 * 11 10 8 13 13 N 1.34774 * 120.00048 * 180.02562 * 11 10 8 14 14 C 1.39950 * 119.99799 * 175.37001 * 13 11 10 15 15 C 1.38862 * 120.06604 * 215.35445 * 14 13 11 16 16 C 1.38117 * 119.92562 * 179.97438 * 15 14 13 17 17 C 1.38279 * 120.07046 * 0.02562 * 16 15 14 18 Xx 1.81003 * 119.92847 * 179.97438 * 17 16 15 19 18 F 9.67580 * 147.55754 * 172.01459 * 10 1 2 20 19 F 1.60994 * 90.00000 * 134.99521 * 18 17 16 21 20 F 1.61006 * 89.99917 * 314.99963 * 18 17 16 22 21 F 1.61002 * 89.99859 * 224.99827 * 18 17 16 23 22 F 1.61004 * 89.99843 * 44.99639 * 18 17 16 24 23 C 1.38276 * 120.14239 * 359.97345 * 17 16 15 25 24 C 1.38122 * 120.06776 * 359.79446 * 24 17 16 26 25 C 1.52999 * 119.73802 * 30.90142 * 4 2 1 27 26 H 1.09001 * 117.49724 * 345.31382 * 5 4 2 28 27 H 1.08996 * 117.49610 * 130.33283 * 5 4 2 29 28 H 0.96997 * 119.99881 * 334.99799 * 10 8 6 30 29 H 0.96997 * 120.00050 * 355.36334 * 13 11 10 31 30 H 1.07997 * 120.03752 * 359.95127 * 15 14 13 32 31 H 1.08001 * 119.96005 * 179.97438 * 16 15 14 33 32 H 1.08001 * 119.96866 * 180.02562 * 24 17 16 34 33 H 1.08001 * 120.03002 * 180.02562 * 25 24 17 35 34 H 1.09002 * 113.02492 * 253.67121 * 26 4 2 36 35 H 1.08995 * 113.24233 * 23.08993 * 26 4 2 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 1.2191 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9728 -1.3051 0.0062 5 6 3.1757 -1.4800 0.9353 6 6 3.3424 -1.6620 -0.5747 7 1 4.0621 -1.0478 -1.1159 8 6 2.7380 -2.8949 -1.2496 9 1 3.1373 -3.8330 -0.8642 10 7 2.7779 -2.8279 -2.7125 11 6 2.7719 -3.9627 -3.4395 12 8 2.7338 -5.0422 -2.8811 13 7 2.8091 -3.9011 -4.7853 14 6 2.9008 -5.0778 -5.5374 15 6 3.6344 -5.0946 -6.7163 16 6 3.7233 -6.2576 -7.4559 17 6 3.0823 -7.4042 -7.0240 18 9 3.3070 -10.2799 -8.8613 19 9 3.4794 -9.7646 -6.6509 20 9 2.9223 -8.0874 -9.3426 21 9 1.6186 -9.1638 -7.8174 22 9 4.7831 -8.6882 -8.1760 23 6 2.3510 -7.3907 -5.8505 24 6 2.2622 -6.2321 -5.1038 25 6 1.3651 -2.5356 -0.6702 26 1 3.6000 -0.5817 1.3838 27 1 3.2058 -2.3751 1.5565 28 1 2.8086 -1.9668 -3.1579 29 1 2.7724 -3.0412 -5.2326 30 1 4.1346 -4.1993 -7.0545 31 1 4.2935 -6.2713 -8.3731 32 1 1.8518 -8.2879 -5.5155 33 1 1.6911 -6.2223 -4.1872 34 1 0.9940 -3.2734 0.0411 35 1 0.6294 -2.2867 -1.4349 RHF calculation, no. of doubly occupied orbitals= 64 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