Wall clock time and date at job start Mon Jan 13 2020 18:24:11 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 1.21927 * 1 3 3 O 1.21926 * 120.00039 * 2 1 4 4 C 1.50698 * 119.99800 * 179.72984 * 2 1 3 5 5 C 1.53006 * 109.46946 * 296.42082 * 4 2 1 6 6 C 1.52998 * 109.47271 * 60.00033 * 5 4 2 7 7 C 1.53006 * 109.46819 * 60.00074 * 6 5 4 8 8 C 1.52995 * 109.47112 * 359.97438 * 7 6 5 9 9 C 1.53005 * 109.47099 * 60.00120 * 8 7 6 10 10 C 1.52992 * 109.47014 * 299.99868 * 9 8 7 11 11 C 1.52992 * 109.47476 * 56.42139 * 4 2 1 12 12 C 1.50701 * 109.47086 * 0.02562 * 11 4 2 13 13 O 1.21290 * 120.00227 * 244.90922 * 12 11 4 14 14 N 1.34774 * 120.00251 * 64.90646 * 12 11 4 15 15 C 1.39926 * 120.00470 * 184.02801 * 14 12 11 16 16 C 1.38855 * 120.07006 * 145.06311 * 15 14 12 17 17 C 1.38130 * 119.92859 * 180.02562 * 16 15 14 18 18 C 1.38264 * 120.07056 * 0.02562 * 17 16 15 19 19 C 1.38304 * 120.14027 * 359.97438 * 18 17 16 20 Xx 1.81004 * 119.96178 * 179.97438 * 19 18 17 21 20 F 8.64469 * 46.58546 * 260.50497 * 2 1 3 22 21 F 1.60995 * 90.00001 * 315.00435 * 20 19 18 23 22 F 1.61001 * 89.99545 * 135.00417 * 20 19 18 24 23 F 1.61001 * 89.99774 * 45.00297 * 20 19 18 25 24 F 1.60992 * 89.99876 * 225.00469 * 20 19 18 26 25 C 1.38093 * 120.07254 * 359.68318 * 19 18 17 27 26 H 1.09002 * 109.46962 * 176.42543 * 4 2 1 28 27 H 1.09006 * 109.46884 * 300.00069 * 5 4 2 29 28 H 1.08991 * 109.47332 * 179.97438 * 6 5 4 30 29 H 1.09003 * 109.47304 * 300.00300 * 6 5 4 31 30 H 1.08996 * 109.47117 * 120.00207 * 7 6 5 32 31 H 1.09002 * 109.46803 * 240.00307 * 7 6 5 33 32 H 1.09005 * 109.47256 * 180.02562 * 8 7 6 34 33 H 1.09009 * 109.46765 * 59.99914 * 9 8 7 35 34 H 1.08999 * 109.47337 * 179.97438 * 9 8 7 36 35 H 1.09002 * 109.47354 * 239.99679 * 10 9 8 37 36 H 1.09005 * 109.47078 * 119.99814 * 10 9 8 38 37 H 1.08999 * 109.47355 * 120.00182 * 11 4 2 39 38 H 0.97003 * 120.00087 * 4.03724 * 14 12 11 40 39 H 1.08000 * 120.03066 * 359.97438 * 16 15 14 41 40 H 1.07996 * 119.96206 * 180.02562 * 17 16 15 42 41 H 1.08000 * 119.92434 * 179.97438 * 18 17 16 43 42 H 1.08000 * 120.03739 * 179.97438 * 26 19 18 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 1.6718 -2.0616 1.3016 6 6 0.1700 -2.3393 1.3930 7 6 -0.2659 -3.1856 0.1952 8 6 0.9451 -3.4715 -0.6950 9 6 2.0012 -4.2321 0.1095 10 6 2.4371 -3.3858 1.3073 11 6 1.5368 -2.1513 -1.1916 12 6 0.4976 -1.4017 -1.9847 13 8 -0.6333 -1.8331 -2.0630 14 7 0.8246 -0.2518 -2.6070 15 6 -0.1590 0.4879 -3.2726 16 6 -0.1008 1.8752 -3.2797 17 6 -1.0737 2.6025 -3.9373 18 6 -2.1051 1.9506 -4.5876 19 6 -2.1659 0.5689 -4.5825 20 9 -4.7220 -1.0359 -6.1935 21 9 -4.5717 0.7565 -4.7949 22 9 -2.4655 -1.3156 -6.0747 23 9 -3.3307 0.6947 -6.7027 24 9 -3.7066 -1.2537 -4.1669 25 6 -1.1925 -0.1642 -3.9329 26 1 3.0427 -1.1072 -0.0589 27 1 1.9824 -1.4586 2.1550 28 1 -0.0443 -2.8785 2.3156 29 1 -0.3750 -1.3953 1.3885 30 1 -0.6873 -4.1264 0.5491 31 1 -1.0179 -2.6435 -0.3782 32 1 0.6345 -4.0740 -1.5486 33 1 1.5801 -5.1732 0.4635 34 1 2.8638 -4.4362 -0.5247 35 1 3.5070 -3.1876 1.2420 36 1 2.2231 -3.9249 2.2302 37 1 2.3997 -2.3555 -1.8255 38 1 1.7421 0.0630 -2.5935 39 1 0.7040 2.3849 -2.7708 40 1 -1.0286 3.6815 -3.9435 41 1 -2.8647 2.5216 -5.1007 42 1 -1.2408 -1.2431 -3.9288 RHF calculation, no. of doubly occupied orbitals= 70 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