Wall clock time and date at job start Tue Jan 14 2020 13:17:30 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 1.21919 * 1 3 3 O 1.21924 * 120.00057 * 2 1 4 4 C 1.50703 * 119.99940 * 179.72629 * 2 1 3 5 5 C 1.52997 * 109.47298 * 0.02562 * 4 2 1 6 6 C 1.52995 * 109.47261 * 179.97438 * 5 4 2 7 7 N 1.46500 * 109.47336 * 179.97438 * 6 5 4 8 8 C 1.34781 * 120.00117 * 180.02562 * 7 6 5 9 9 O 1.21586 * 119.99956 * 359.97438 * 8 7 6 10 10 N 1.34779 * 119.99804 * 179.97438 * 8 7 6 11 11 C 1.39941 * 119.99576 * 175.35915 * 10 8 7 12 12 C 1.38849 * 120.06944 * 35.35097 * 11 10 8 13 13 C 1.38131 * 119.92741 * 179.97438 * 12 11 10 14 14 C 1.38257 * 120.07423 * 0.02562 * 13 12 11 15 15 C 1.38300 * 120.13988 * 0.02562 * 14 13 12 16 Xx 1.80998 * 119.96698 * 179.97438 * 15 14 13 17 16 F 8.83840 * 151.36364 * 218.27938 * 7 1 2 18 17 F 1.60996 * 89.99919 * 314.99662 * 16 15 14 19 18 F 1.61007 * 90.00036 * 134.99948 * 16 15 14 20 19 F 1.60998 * 89.99884 * 44.99862 * 16 15 14 21 20 F 1.60998 * 90.00116 * 224.99862 * 16 15 14 22 21 C 1.38102 * 120.06981 * 359.69635 * 15 14 13 23 22 H 1.09004 * 109.46835 * 119.99710 * 4 2 1 24 23 H 1.09000 * 109.47285 * 239.99471 * 4 2 1 25 24 H 1.09004 * 109.46859 * 299.99595 * 5 4 2 26 25 H 1.09000 * 109.47466 * 59.99482 * 5 4 2 27 26 H 1.08997 * 109.47482 * 299.99645 * 6 5 4 28 27 H 1.09008 * 109.47140 * 59.99668 * 6 5 4 29 28 H 0.96997 * 120.00093 * 359.97438 * 7 6 5 30 29 H 0.97002 * 119.99906 * 355.36618 * 10 8 7 31 30 H 1.07998 * 120.03703 * 359.94739 * 12 11 10 32 31 H 1.08001 * 119.96386 * 180.02562 * 13 12 11 33 32 H 1.08003 * 119.93495 * 179.97438 * 14 13 12 34 33 H 1.07988 * 120.03587 * 180.02562 * 22 15 14 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 -1.3051 0.0062 5 6 0.9785 -2.4680 0.0111 6 6 1.7435 -3.7930 0.0168 7 7 0.7915 -4.9065 0.0221 8 6 1.2408 -6.1772 0.0282 9 8 2.4362 -6.3994 0.0288 10 7 0.3649 -7.2016 0.0336 11 6 0.8284 -8.5189 -0.0581 12 6 2.0246 -8.8793 0.5477 13 6 2.4791 -10.1804 0.4557 14 6 1.7446 -11.1234 -0.2391 15 6 0.5532 -10.7674 -0.8446 16 9 -1.2558 -13.1061 -2.5649 17 9 0.9438 -12.5284 -2.4613 18 9 -1.7526 -11.4823 -1.0459 19 9 -0.1829 -13.0569 -0.5547 20 9 -0.6257 -10.9540 -2.9525 21 6 0.0904 -9.4695 -0.7515 22 1 2.5993 -1.3671 -0.8835 23 1 2.5994 -1.3586 0.8964 24 1 0.3515 -2.4062 0.9007 25 1 0.3521 -2.4144 -0.8793 26 1 2.3701 -3.8546 -0.8729 27 1 2.3702 -3.8469 0.9071 28 1 -0.1622 -4.7293 0.0221 29 1 -0.5866 -7.0258 0.1010 30 1 2.5993 -8.1430 1.0899 31 1 3.4093 -10.4615 0.9271 32 1 2.1022 -12.1400 -0.3100 33 1 -0.8401 -9.1922 -1.2241 RHF calculation, no. of doubly occupied orbitals= 60 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