Wall clock time and date at job start Mon Jan 13 2020 17:41:15 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 1.21923 * 1 3 3 O 1.21917 * 120.00407 * 2 1 4 4 C 1.50700 * 119.99564 * 179.72438 * 2 1 3 5 5 C 1.53023 * 109.64586 * 31.05760 * 4 2 1 6 6 C 1.50067 * 110.14971 * 169.11982 * 5 4 2 7 7 C 1.29445 * 124.07609 * 342.89447 * 6 5 4 8 8 C 1.50074 * 124.07183 * 0.46244 * 7 6 5 9 9 C 1.53044 * 110.14064 * 342.83840 * 8 7 6 10 10 C 1.50697 * 109.64430 * 289.75075 * 9 8 7 11 11 O 1.21293 * 120.00132 * 30.11811 * 10 9 8 12 12 N 1.34774 * 120.00535 * 210.12117 * 10 9 8 13 13 C 1.39925 * 120.00551 * 184.57718 * 12 10 9 14 14 C 1.38850 * 120.07144 * 144.40442 * 13 12 10 15 15 C 1.38134 * 119.92532 * 180.02562 * 14 13 12 16 16 C 1.38257 * 120.07500 * 0.02562 * 15 14 13 17 17 C 1.38309 * 120.13807 * 0.02562 * 16 15 14 18 Xx 1.81000 * 119.96310 * 179.97438 * 17 16 15 19 18 F 9.40035 * 107.40478 * 256.59249 * 2 1 3 20 19 F 1.61000 * 90.00042 * 315.00156 * 18 17 16 21 20 F 1.60996 * 90.00118 * 134.99869 * 18 17 16 22 21 F 1.61005 * 90.00107 * 44.99841 * 18 17 16 23 22 F 1.60997 * 90.00053 * 224.99977 * 18 17 16 24 23 C 1.38093 * 120.06934 * 359.67706 * 17 16 15 25 24 H 1.09003 * 109.63796 * 270.41883 * 4 2 1 26 25 H 1.09003 * 109.35245 * 289.32863 * 5 4 2 27 26 H 1.08998 * 109.35895 * 48.90999 * 5 4 2 28 27 H 1.07998 * 117.95832 * 162.86518 * 6 5 4 29 28 H 1.07989 * 117.96127 * 180.45007 * 7 6 5 30 29 H 1.08999 * 109.34999 * 103.06068 * 8 7 6 31 30 H 1.08997 * 109.35625 * 222.64303 * 8 7 6 32 31 H 1.08994 * 109.64513 * 169.11739 * 9 8 7 33 32 H 0.97008 * 119.99517 * 4.56645 * 12 10 9 34 33 H 1.08002 * 120.03730 * 359.97438 * 14 13 12 35 34 H 1.08002 * 119.96079 * 180.02562 * 15 14 13 36 35 H 1.07996 * 119.93140 * 179.97438 * 16 15 14 37 36 H 1.08005 * 120.03246 * 179.97438 * 24 17 16 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0063 5 6 1.1606 -2.3715 -0.7321 6 6 2.0016 -3.5923 -0.9652 7 6 3.2935 -3.6090 -0.8858 8 6 4.1302 -2.4122 -0.5397 9 6 3.3140 -1.1297 -0.7169 10 6 3.0715 -0.8820 -2.1834 11 8 2.9905 -1.8175 -2.9512 12 7 2.9448 0.3790 -2.6421 13 6 2.6247 0.6062 -3.9851 14 6 1.8079 1.6732 -4.3348 15 6 1.4934 1.8944 -5.6615 16 6 1.9906 1.0545 -6.6408 17 6 2.8036 -0.0098 -6.2956 18 9 4.0311 -2.0799 -8.7255 19 9 1.9966 -1.1594 -8.2693 20 9 4.9060 -1.0540 -6.8936 21 9 3.8308 0.1728 -8.4819 22 9 3.0719 -2.3863 -6.6809 23 6 3.1267 -0.2327 -4.9716 24 1 2.1493 -1.6212 1.0344 25 1 0.2902 -2.6411 -0.1340 26 1 0.8284 -1.9732 -1.6907 27 1 1.4975 -4.5144 -1.2143 28 1 3.8007 -4.5423 -1.0805 29 1 4.4611 -2.4901 0.4959 30 1 5.0014 -2.3791 -1.1938 31 1 3.8554 -0.2882 -0.2847 32 1 3.0753 1.1291 -2.0409 33 1 1.4181 2.3289 -3.5702 34 1 0.8584 2.7244 -5.9342 35 1 1.7429 1.2294 -7.6773 36 1 3.7614 -1.0642 -4.7027 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