Wall clock time and date at job start Tue Jan 14 2020 13:51:00 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 1.52996 * 1 3 3 C 1.53193 * 109.58632 * 2 1 4 4 C 1.53042 * 109.31310 * 65.15442 * 3 2 1 5 5 C 1.53045 * 109.53954 * 61.36114 * 4 3 2 6 6 C 1.50697 * 109.49899 * 178.68719 * 5 4 3 7 7 O 1.21916 * 120.00343 * 149.99867 * 6 5 4 8 8 O 1.21923 * 119.99592 * 330.00243 * 6 5 4 9 9 C 1.53195 * 109.31186 * 298.63796 * 5 4 3 10 10 N 1.46920 * 108.77431 * 54.63552 * 9 5 4 11 11 C 1.34780 * 120.63232 * 126.41479 * 10 9 5 12 12 O 1.21586 * 119.99990 * 175.70189 * 11 10 9 13 13 N 1.34781 * 119.99847 * 355.70407 * 11 10 9 14 14 C 1.39942 * 119.99937 * 187.02725 * 13 11 10 15 15 C 1.38844 * 120.07092 * 33.57391 * 14 13 11 16 16 C 1.38135 * 119.92788 * 179.97438 * 15 14 13 17 17 C 1.38252 * 120.06941 * 0.02921 * 16 15 14 18 18 C 1.38293 * 120.14392 * 359.97438 * 17 16 15 19 Xx 1.81005 * 119.96679 * 179.97438 * 18 17 16 20 19 F 9.92736 * 84.40212 * 290.78408 * 7 1 2 21 20 F 1.60996 * 89.99855 * 314.99805 * 19 18 17 22 21 F 1.60993 * 90.00028 * 135.00129 * 19 18 17 23 22 F 1.60991 * 90.00034 * 44.99851 * 19 18 17 24 23 F 1.61000 * 89.99849 * 224.99939 * 19 18 17 25 24 C 1.38096 * 120.07107 * 359.70452 * 18 17 16 26 25 H 1.08999 * 109.47236 * 300.71079 * 1 2 3 27 26 H 1.08999 * 109.47081 * 60.70675 * 1 2 3 28 27 H 1.08997 * 109.47347 * 180.70740 * 1 2 3 29 28 H 1.08996 * 109.58642 * 239.57268 * 2 1 3 30 29 H 1.09000 * 109.49723 * 185.09984 * 3 2 1 31 30 H 1.08992 * 109.49811 * 305.19759 * 3 2 1 32 31 H 1.08993 * 109.46224 * 181.38093 * 4 3 2 33 32 H 1.09001 * 109.45618 * 301.34411 * 4 3 2 34 33 H 1.08996 * 109.49811 * 58.62040 * 5 4 3 35 34 H 1.08998 * 109.58465 * 174.42437 * 9 5 4 36 35 H 1.09001 * 109.58681 * 294.84897 * 9 5 4 37 36 H 0.97003 * 119.99676 * 7.02288 * 13 11 10 38 37 H 1.08003 * 120.03478 * 359.96002 * 15 14 13 39 38 H 1.08004 * 119.96211 * 179.97438 * 16 15 14 40 39 H 1.08011 * 119.92535 * 179.97438 * 17 16 15 41 40 H 1.07999 * 120.03831 * 180.02562 * 25 18 17 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 1.5300 0.0000 0.0000 3 6 2.0435 1.4433 0.0000 4 6 1.6414 2.1236 1.3106 5 6 2.2800 1.3836 2.4883 6 6 1.9098 2.0733 3.7761 7 8 1.8156 1.4296 4.8072 8 8 1.7043 3.2751 3.7867 9 6 1.7691 -0.0603 2.5165 10 7 2.0225 -0.6772 1.2073 11 6 2.6936 -1.8424 1.1156 12 8 2.8292 -2.3824 0.0346 13 7 3.2143 -2.4091 2.2220 14 6 4.0343 -3.5376 2.1105 15 6 4.8677 -3.6860 1.0099 16 6 5.6763 -4.8008 0.9031 17 6 5.6558 -5.7686 1.8902 18 6 4.8269 -5.6238 2.9876 19 9 4.7825 -8.0239 5.4236 20 9 4.7528 -8.0398 3.1470 21 9 4.8540 -5.7483 5.4067 22 9 6.4124 -6.9447 4.2562 23 9 3.1944 -6.8434 4.2975 24 6 4.0210 -4.5084 3.1037 25 1 -0.3633 0.5248 0.8835 26 1 -0.3633 0.5028 -0.8962 27 1 -0.3634 -1.0275 0.0127 28 1 1.8953 -0.5201 -0.8855 29 1 3.1297 1.4430 -0.0913 30 1 1.6075 1.9845 -0.8396 31 1 1.9844 3.1581 1.3029 32 1 0.5565 2.1016 1.4132 33 1 3.3639 1.3843 2.3738 34 1 2.2943 -0.6187 3.2913 35 1 0.6986 -0.0652 2.7216 36 1 3.0207 -2.0346 3.0957 37 1 4.8835 -2.9307 0.2381 38 1 6.3244 -4.9170 0.0470 39 1 6.2887 -6.6396 1.8041 40 1 3.3741 -4.3956 3.9611 RHF calculation, no. of doubly occupied orbitals= 68 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