Wall clock time and date at job start Wed Jan 15 2020 10:19:20 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 N 1.46895 * 1 3 3 C 1.46898 * 111.00143 * 2 1 4 4 C 1.50705 * 109.46846 * 293.95101 * 3 2 1 5 5 C 1.38210 * 119.99945 * 270.27228 * 4 3 2 6 6 C 1.38253 * 120.00181 * 179.97438 * 5 4 3 7 7 C 1.38218 * 119.99882 * 359.97438 * 6 5 4 8 8 C 1.38253 * 120.00098 * 359.97219 * 7 6 5 9 Xx 1.80997 * 120.00364 * 179.97438 * 8 7 6 10 9 F 7.25783 * 53.94263 * 330.77751 * 2 1 3 11 10 F 1.61003 * 90.00019 * 315.00491 * 9 8 7 12 11 F 1.61001 * 89.99883 * 135.00005 * 9 8 7 13 12 F 1.61002 * 89.99728 * 45.00453 * 9 8 7 14 13 F 1.60995 * 90.00082 * 225.00287 * 9 8 7 15 14 C 1.38221 * 119.99896 * 359.81840 * 8 7 6 16 15 C 1.46901 * 110.99855 * 123.95113 * 2 1 3 17 16 C 1.50702 * 109.47522 * 66.04642 * 16 2 1 18 17 N 1.31629 * 119.72535 * 263.09550 * 17 16 2 19 18 C 1.31982 * 121.89515 * 179.97438 * 18 17 16 20 19 C 1.38335 * 121.10835 * 0.02562 * 19 18 17 21 20 C 1.38356 * 119.31993 * 359.97438 * 20 19 18 22 21 C 1.39700 * 119.72651 * 82.81599 * 17 16 2 23 22 C 1.47539 * 120.57035 * 0.24508 * 22 17 16 24 23 O 1.22298 * 119.99394 * 173.01513 * 23 22 17 25 24 O 1.22291 * 120.00412 * 353.01768 * 23 22 17 26 25 H 1.09002 * 109.47021 * 60.00879 * 1 2 3 27 26 H 1.09005 * 109.47148 * 179.97438 * 1 2 3 28 27 H 1.08996 * 109.47574 * 300.00514 * 1 2 3 29 28 H 1.08994 * 109.47657 * 53.94791 * 3 2 1 30 29 H 1.09001 * 109.47291 * 173.95542 * 3 2 1 31 30 H 1.08005 * 119.99867 * 359.97438 * 5 4 3 32 31 H 1.08001 * 120.00304 * 179.97438 * 6 5 4 33 32 H 1.07995 * 120.00132 * 179.97438 * 7 6 5 34 33 H 1.07995 * 120.00496 * 179.97438 * 15 8 7 35 34 H 1.09004 * 109.47268 * 186.05208 * 16 2 1 36 35 H 1.09003 * 109.47297 * 306.04314 * 16 2 1 37 36 H 1.07996 * 119.44440 * 179.97438 * 19 18 17 38 37 H 1.08001 * 120.33718 * 179.97438 * 20 19 18 39 38 H 1.08004 * 120.86441 * 179.97438 * 21 20 19 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 7 1.4690 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0470 -1.2985 5 6 2.4911 1.9601 -2.3816 6 6 2.1621 2.5794 -3.5730 7 6 0.9786 3.2852 -3.6812 8 6 0.1236 3.3712 -2.5982 9 9 -2.8030 5.1207 -2.8645 10 9 -0.6432 5.4951 -3.4755 11 9 -2.2087 3.0968 -2.0036 12 9 -1.7082 3.6047 -4.1659 13 9 -1.1436 4.9871 -1.3131 14 6 0.4505 2.7484 -1.4084 15 6 1.9954 -0.7659 1.1376 16 6 1.6369 -2.2204 0.9731 17 7 0.5772 -2.7048 1.5855 18 6 0.2237 -3.9712 1.4710 19 6 0.9581 -4.8510 0.6963 20 6 2.0814 -4.3929 0.0311 21 6 2.4286 -3.0421 0.1670 22 6 3.6160 -2.4995 -0.5203 23 8 4.3729 -3.2512 -1.1184 24 8 3.8433 -1.2982 -0.4921 25 1 -0.3633 0.5137 -0.8901 26 1 -0.3634 -1.0277 -0.0005 27 1 -0.3634 0.5139 0.8899 28 1 1.5611 1.9274 0.8308 29 1 3.0797 1.3444 0.1082 30 1 3.4157 1.4083 -2.2972 31 1 2.8297 2.5118 -4.4192 32 1 0.7217 3.7693 -4.6117 33 1 -0.2171 2.8159 -0.5622 34 1 3.0797 -0.6610 1.1758 35 1 1.5611 -0.3871 2.0629 36 1 -0.6533 -4.3268 1.9915 37 1 0.6577 -5.8850 0.6116 38 1 2.6733 -5.0582 -0.5801 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