Wall clock time and date at job start Mon Jan 13 2020 17:51:50 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 1.22288 * 1 3 3 O 1.22287 * 119.99986 * 2 1 4 4 C 1.47384 * 119.99967 * 179.71765 * 2 1 3 5 5 C 1.32956 * 118.19899 * 85.09988 * 4 2 1 6 6 C 1.47804 * 118.19294 * 0.38882 * 5 4 2 7 7 O 1.21527 * 120.00166 * 5.32847 * 6 5 4 8 8 N 1.34776 * 119.99471 * 185.32852 * 6 5 4 9 9 C 1.39736 * 119.99536 * 185.84058 * 8 6 5 10 10 C 1.38908 * 120.07858 * 26.25631 * 9 8 6 11 11 C 1.38122 * 119.92277 * 180.02562 * 10 9 8 12 12 C 1.38268 * 120.07602 * 0.02562 * 11 10 9 13 13 C 1.38315 * 120.15549 * 359.97438 * 12 11 10 14 Xx 1.81001 * 119.96296 * 180.02562 * 13 12 11 15 14 F 9.03871 * 103.72093 * 229.96585 * 5 1 2 16 15 F 1.60995 * 89.99712 * 314.99817 * 14 13 12 17 16 F 1.61005 * 89.99916 * 134.99755 * 14 13 12 18 17 F 1.61003 * 89.99931 * 44.99634 * 14 13 12 19 18 F 1.61004 * 89.99830 * 224.99896 * 14 13 12 20 19 C 1.38076 * 120.07335 * 359.71881 * 13 12 11 21 20 C 1.50114 * 123.60599 * 180.36945 * 5 4 2 22 21 C 1.52995 * 110.12216 * 342.82620 * 21 5 4 23 22 C 1.53339 * 108.55637 * 49.95839 * 22 21 5 24 23 C 1.50119 * 118.19975 * 264.83238 * 4 2 1 25 24 H 0.96996 * 120.00073 * 5.84638 * 8 6 5 26 25 H 1.07996 * 120.03504 * 359.97438 * 10 9 8 27 26 H 1.07999 * 119.95573 * 179.97438 * 11 10 9 28 27 H 1.07999 * 119.91957 * 179.97438 * 12 11 10 29 28 H 1.08001 * 120.04069 * 180.02562 * 20 13 12 30 29 H 1.08998 * 109.36248 * 103.02937 * 21 5 4 31 30 H 1.09002 * 109.35812 * 222.62314 * 21 5 4 32 31 H 1.09001 * 109.61821 * 169.67653 * 22 21 5 33 32 H 1.09002 * 109.62487 * 290.23252 * 22 21 5 34 33 H 1.08992 * 109.62545 * 51.28337 * 23 22 21 35 34 H 1.09005 * 109.62215 * 171.84535 * 23 22 21 36 35 H 1.08995 * 109.72026 * 282.98517 * 24 4 2 37 36 H 1.08999 * 109.09868 * 42.64547 * 24 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0590 0.0000 4 6 1.9598 -1.2764 0.0063 5 6 2.1872 -1.8763 -1.1582 6 6 1.6948 -1.2220 -2.3887 7 8 1.1864 -0.1198 -2.3291 8 7 1.8096 -1.8479 -3.5768 9 6 1.4572 -1.1824 -4.7539 10 6 1.5166 0.2041 -4.8143 11 6 1.1670 0.8586 -5.9793 12 6 0.7578 0.1354 -7.0844 13 6 0.6974 -1.2453 -7.0277 14 9 -0.3129 -3.0246 -9.7681 15 9 -1.0541 -1.1548 -8.6987 16 9 1.3773 -3.2191 -8.2567 17 9 1.1034 -1.2784 -9.4157 18 9 -0.7802 -3.0954 -7.5397 19 6 1.0515 -1.9064 -5.8684 20 6 2.9170 -3.1812 -1.2921 21 6 3.7017 -3.4790 -0.0129 22 6 2.7615 -3.3108 1.1867 23 6 2.4177 -1.8246 1.3266 24 1 2.1367 -2.7602 -3.6147 25 1 1.8350 0.7696 -3.9511 26 1 1.2127 1.9366 -6.0267 27 1 0.4846 0.6498 -7.9938 28 1 1.0045 -2.9845 -5.8249 29 1 2.1979 -3.9809 -1.4694 30 1 3.6067 -3.1248 -2.1343 31 1 4.0768 -4.5020 -0.0434 32 1 4.5359 -2.7829 0.0753 33 1 1.8513 -3.8874 1.0221 34 1 3.2586 -3.6572 2.0928 35 1 3.2991 -1.2801 1.6652 36 1 1.6187 -1.7059 2.0585 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