Wall clock time and date at job start Mon Jan 13 2020 17:47:21 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 1.21925 * 1 3 3 O 1.21916 * 120.00209 * 2 1 4 4 C 1.50705 * 119.99675 * 179.73026 * 2 1 3 5 5 C 1.52999 * 110.45810 * 121.15298 * 4 2 1 6 6 C 1.50704 * 109.46941 * 300.69844 * 5 4 2 7 7 O 1.21287 * 119.99939 * 359.97438 * 6 5 4 8 8 N 1.34770 * 120.00020 * 180.02562 * 6 5 4 9 9 C 1.39928 * 120.00110 * 175.35831 * 8 6 5 10 10 C 1.38858 * 120.06555 * 35.33801 * 9 8 6 11 11 C 1.38136 * 119.92312 * 180.02562 * 10 9 8 12 12 C 1.38260 * 120.07362 * 0.02562 * 11 10 9 13 13 C 1.38299 * 120.14030 * 0.02562 * 12 11 10 14 Xx 1.81001 * 119.96363 * 180.02562 * 13 12 11 15 14 F 8.96550 * 114.74500 * 215.97413 * 5 1 2 16 15 F 1.61003 * 90.00069 * 314.99493 * 14 13 12 17 16 F 1.60999 * 90.00405 * 134.99558 * 14 13 12 18 17 F 1.61002 * 90.00316 * 44.99647 * 14 13 12 19 18 F 1.60996 * 89.99968 * 224.99684 * 14 13 12 20 19 C 1.38091 * 120.07336 * 359.67354 * 13 12 11 21 20 C 1.54514 * 110.50682 * 243.89896 * 4 2 1 22 21 C 1.54485 * 104.05988 * 118.64817 * 21 4 2 23 22 O 1.44427 * 104.80011 * 336.02050 * 22 21 4 24 23 C 1.44418 * 105.27608 * 40.51269 * 23 22 21 25 24 H 1.09005 * 109.47532 * 60.69424 * 5 4 2 26 25 H 1.08992 * 109.47503 * 180.69926 * 5 4 2 27 26 H 0.97007 * 120.00014 * 355.35742 * 8 6 5 28 27 H 1.07996 * 120.03432 * 359.97438 * 10 9 8 29 28 H 1.07999 * 119.95975 * 179.97438 * 11 10 9 30 29 H 1.08000 * 119.92709 * 179.97438 * 12 11 10 31 30 H 1.07994 * 120.04071 * 180.02562 * 20 13 12 32 31 H 1.08997 * 110.51404 * 237.28998 * 21 4 2 33 32 H 1.09000 * 110.51234 * 0.02562 * 21 4 2 34 33 H 1.08997 * 110.37489 * 94.84921 * 22 21 4 35 34 H 1.08995 * 110.37083 * 217.19178 * 22 21 4 36 35 H 1.09004 * 110.37453 * 200.65216 * 24 23 22 37 36 H 1.09001 * 110.37357 * 78.31811 * 24 23 22 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 1.9727 -1.3052 0.0061 5 6 2.8823 -1.4033 -1.2202 6 6 2.0492 -1.3081 -2.4724 7 8 0.8463 -1.1753 -2.3919 8 7 2.6407 -1.3715 -3.6817 9 6 1.8599 -1.3810 -4.8428 10 6 0.6856 -0.6421 -4.8975 11 6 -0.0833 -0.6539 -6.0451 12 6 0.3151 -1.4009 -7.1382 13 6 1.4837 -2.1387 -7.0865 14 9 2.4634 -3.9788 -9.7976 15 9 0.4963 -3.6609 -8.6916 16 9 3.5058 -2.5678 -8.3497 17 9 1.6602 -1.8733 -9.4879 18 9 2.3419 -4.3554 -7.5534 19 6 2.2600 -2.1262 -5.9445 20 6 2.7947 -1.4495 1.3065 21 6 2.2121 -2.7115 1.9807 22 8 0.8744 -2.8295 1.4491 23 6 0.9908 -2.4969 0.0486 24 1 3.6057 -0.5881 -1.2023 25 1 3.4094 -2.3572 -1.2062 26 1 3.6078 -1.4106 -3.7472 27 1 0.3733 -0.0594 -4.0435 28 1 -0.9970 -0.0798 -6.0881 29 1 -0.2880 -1.4088 -8.0341 30 1 3.1726 -2.7023 -5.9048 31 1 3.8507 -1.5921 1.0770 32 1 2.6558 -0.5771 1.9450 33 1 2.8033 -3.5889 1.7186 34 1 2.1806 -2.5834 3.0626 35 1 0.0210 -2.2040 -0.3537 36 1 1.3947 -3.3414 -0.5097 RHF calculation, no. of doubly occupied orbitals= 65 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