Wall clock time and date at job start Wed Jan 15 2020 10:31:51 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 C 1.53006 * 1 3 3 C 1.50699 * 109.46866 * 2 1 4 4 C 1.35234 * 125.48937 * 90.28071 * 3 2 1 5 5 C 1.50704 * 126.39204 * 359.97438 * 4 3 2 6 6 N 1.46901 * 109.47349 * 80.00027 * 5 4 3 7 7 C 1.46904 * 111.00005 * 66.04073 * 6 5 4 8 8 C 1.46897 * 111.00112 * 189.99587 * 6 5 4 9 9 C 1.50697 * 109.46922 * 169.99547 * 8 6 5 10 10 C 1.38215 * 120.00409 * 270.27069 * 9 8 6 11 11 C 1.38249 * 120.00035 * 180.02562 * 10 9 8 12 12 C 1.38214 * 120.00378 * 359.97438 * 11 10 9 13 13 C 1.38260 * 119.99928 * 359.97106 * 12 11 10 14 Xx 1.80998 * 120.00147 * 179.97438 * 13 12 11 15 14 F 9.39849 * 122.52453 * 306.71181 * 4 1 2 16 15 F 1.61004 * 89.99844 * 315.00207 * 14 13 12 17 16 F 1.60995 * 89.99761 * 135.00217 * 14 13 12 18 17 F 1.61004 * 89.99967 * 44.99950 * 14 13 12 19 18 F 1.60999 * 89.99938 * 225.00240 * 14 13 12 20 19 C 1.38214 * 119.99616 * 359.81914 * 13 12 11 21 20 C 1.40192 * 107.20779 * 179.97438 * 4 3 2 22 21 C 1.37828 * 106.53477 * 0.02562 * 21 4 3 23 22 C 1.46128 * 126.09835 * 180.02562 * 22 21 4 24 23 O 1.22493 * 119.99841 * 359.97438 * 23 22 21 25 24 O 1.22490 * 119.99704 * 179.97438 * 23 22 21 26 25 O 1.33826 * 125.48844 * 269.97456 * 3 2 1 27 26 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 28 27 H 1.08993 * 109.46955 * 300.00219 * 1 2 3 29 28 H 1.09000 * 109.47050 * 60.00048 * 1 2 3 30 29 H 1.09000 * 109.47050 * 119.99952 * 2 1 3 31 30 H 1.09001 * 109.46801 * 240.00064 * 2 1 3 32 31 H 1.09005 * 109.46759 * 199.99672 * 5 4 3 33 32 H 1.08999 * 109.47012 * 319.99644 * 5 4 3 34 33 H 1.08999 * 109.46950 * 60.00360 * 7 6 5 35 34 H 1.08998 * 109.46657 * 180.02562 * 7 6 5 36 35 H 1.08998 * 109.47096 * 299.99920 * 7 6 5 37 36 H 1.08993 * 109.47028 * 290.00132 * 8 6 5 38 37 H 1.09000 * 109.46743 * 49.99855 * 8 6 5 39 38 H 1.08004 * 119.99605 * 359.97438 * 10 9 8 40 39 H 1.08007 * 119.99975 * 179.97438 * 11 10 9 41 40 H 1.08002 * 120.00126 * 179.97438 * 12 11 10 42 41 H 1.07995 * 119.99969 * 180.02562 * 20 13 12 43 42 H 1.08000 * 126.72891 * 179.97438 * 21 4 3 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 6 1.5301 0.0000 0.0000 3 6 2.0323 1.4208 0.0000 4 6 2.2991 2.1592 1.1011 5 6 2.1490 1.7152 2.5334 6 7 3.3094 0.9005 2.9177 7 6 4.5379 1.7060 2.9284 8 6 3.0917 0.2552 4.2193 9 6 4.1813 -0.7560 4.4670 10 6 4.0202 -2.0626 4.0462 11 6 5.0196 -2.9903 4.2740 12 6 6.1800 -2.6111 4.9221 13 6 6.3416 -1.3038 5.3420 14 9 9.2136 -0.3649 6.9449 15 9 7.7853 -2.1332 7.1016 16 9 7.9365 0.5184 5.2810 17 9 8.7327 -1.6070 5.0992 18 9 6.9891 -0.0078 7.2834 19 6 5.3443 -0.3754 5.1104 20 6 2.7413 3.4148 0.6613 21 6 2.7207 3.3775 -0.7163 22 6 3.1020 4.4666 -1.6128 23 8 3.4829 5.5353 -1.1509 24 8 3.0408 4.3109 -2.8262 25 8 2.2917 2.1532 -1.0897 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 1.8934 -0.5138 0.8900 30 1 1.8933 -0.5138 -0.8900 31 1 2.0890 2.5903 3.1806 32 1 1.2394 1.1237 2.6370 33 1 4.4313 2.5217 3.6435 34 1 5.3813 1.0783 3.2157 35 1 4.7124 2.1155 1.9334 36 1 3.1099 1.0091 5.0062 37 1 2.1239 -0.2462 4.2188 38 1 3.1133 -2.3590 3.5402 39 1 4.8936 -4.0115 3.9455 40 1 6.9605 -3.3360 5.1004 41 1 5.4707 0.6459 5.4381 42 1 3.0388 4.2481 1.2806 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