Wall clock time and date at job start Tue Jan 14 2020 13:56:22 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 1.21920 * 1 3 3 O 1.21922 * 120.00076 * 2 1 4 4 C 1.50698 * 120.00186 * 179.72218 * 2 1 3 5 5 C 1.54896 * 129.08832 * 30.05994 * 4 2 1 6 6 C 1.54888 * 78.60302 * 180.45798 * 5 4 2 7 7 N 1.46500 * 129.09111 * 179.55142 * 6 5 4 8 8 C 1.34779 * 120.00004 * 180.02562 * 7 6 5 9 9 O 1.21580 * 120.00024 * 359.97438 * 8 7 6 10 10 N 1.34776 * 119.99653 * 179.97438 * 8 7 6 11 11 C 1.39949 * 119.99921 * 175.36496 * 10 8 7 12 12 C 1.38847 * 120.06772 * 35.34123 * 11 10 8 13 13 C 1.38136 * 119.92892 * 179.97438 * 12 11 10 14 14 C 1.38259 * 120.06854 * 0.02562 * 13 12 11 15 15 C 1.38305 * 120.14135 * 0.02562 * 14 13 12 16 Xx 1.80998 * 119.96399 * 179.97438 * 15 14 13 17 16 F 8.83836 * 159.88590 * 353.39025 * 7 1 2 18 17 F 1.61001 * 89.99855 * 314.99356 * 16 15 14 19 18 F 1.61001 * 90.00145 * 134.99356 * 16 15 14 20 19 F 1.60995 * 90.00273 * 44.99586 * 16 15 14 21 20 F 1.61004 * 89.99876 * 224.99574 * 16 15 14 22 21 C 1.38091 * 120.06820 * 359.68746 * 15 14 13 23 22 C 1.54408 * 129.01508 * 150.00151 * 4 2 1 24 23 C 1.54891 * 129.08859 * 269.94501 * 4 2 1 25 24 H 1.08987 * 114.97884 * 292.87462 * 5 4 2 26 25 H 1.09007 * 114.97099 * 68.04442 * 5 4 2 27 26 H 0.96997 * 119.99583 * 359.97438 * 7 6 5 28 27 H 0.97000 * 120.00199 * 355.36317 * 10 8 7 29 28 H 1.08002 * 120.03652 * 359.95564 * 12 11 10 30 29 H 1.07999 * 119.96623 * 180.02562 * 13 12 11 31 30 H 1.08003 * 119.92746 * 179.97438 * 14 13 12 32 31 H 1.07996 * 120.03640 * 180.02562 * 22 15 14 33 32 H 1.09001 * 115.83133 * 292.18571 * 23 4 2 34 33 H 1.08996 * 114.55497 * 67.79541 * 23 4 2 35 34 H 1.08999 * 116.23450 * 291.90808 * 24 4 2 36 35 H 1.08997 * 113.73028 * 67.08312 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 0.0063 5 6 1.5599 -2.6740 -0.5893 6 6 2.9430 -3.0104 0.0214 7 7 3.6596 -4.2882 0.0377 8 6 4.8680 -4.3756 0.6280 9 8 5.3637 -3.3940 1.1466 10 7 5.5269 -5.5512 0.6434 11 6 6.8219 -5.6207 1.1695 12 6 7.1732 -4.8352 2.2591 13 6 8.4520 -4.9065 2.7764 14 6 9.3819 -5.7585 2.2100 15 6 9.0354 -6.5415 1.1239 16 9 11.3436 -8.6442 -0.2739 17 9 11.3601 -6.4838 0.4453 18 9 9.1535 -8.8258 0.3260 19 9 10.6977 -8.1451 1.8544 20 9 9.8159 -7.1645 -1.0832 21 6 7.7569 -6.4792 0.6058 22 6 3.3586 -1.6302 -0.5919 23 6 2.4621 -2.1444 1.2126 24 1 0.7119 -3.1522 -0.0993 25 1 1.5169 -2.7081 -1.6779 26 1 3.2639 -5.0713 -0.3758 27 1 5.1036 -6.3492 0.2898 28 1 6.4474 -4.1689 2.7016 29 1 8.7258 -4.2960 3.6242 30 1 10.3813 -5.8121 2.6160 31 1 7.4868 -7.0911 -0.2420 32 1 3.4225 -1.6115 -1.6799 33 1 4.1938 -1.1386 -0.0933 34 1 3.2585 -1.7055 1.8136 35 1 1.6541 -2.5792 1.8011 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