Wall clock time and date at job start Mon Jan 13 2020 19:53:07 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 1.30995 * 1 3 3 C 1.51409 * 136.31453 * 2 1 4 4 C 1.53675 * 87.41079 * 153.99787 * 3 2 1 5 5 C 1.51405 * 136.31758 * 179.63282 * 2 1 3 6 6 C 1.50700 * 113.70308 * 320.75274 * 5 2 1 7 7 O 1.21926 * 119.99772 * 38.46804 * 6 5 2 8 8 O 1.21918 * 120.00601 * 218.45811 * 6 5 2 9 9 C 1.50693 * 113.33135 * 91.40709 * 5 2 1 10 10 O 1.21291 * 120.00272 * 114.50752 * 9 5 2 11 11 N 1.34780 * 119.99887 * 294.50800 * 9 5 2 12 12 C 1.46494 * 119.99798 * 7.07352 * 11 9 5 13 13 C 1.46503 * 119.99953 * 187.07023 * 11 9 5 14 14 C 1.50697 * 109.47360 * 89.99945 * 13 11 9 15 15 C 1.38217 * 120.00317 * 270.27932 * 14 13 11 16 16 C 1.38251 * 120.00247 * 180.02562 * 15 14 13 17 17 C 1.38216 * 120.00036 * 359.96588 * 16 15 14 18 18 C 1.38265 * 119.99994 * 359.97438 * 17 16 15 19 Xx 1.80994 * 120.00070 * 179.97438 * 18 17 16 20 19 F 9.76793 * 84.49842 * 202.50333 * 2 1 3 21 20 F 1.61001 * 89.99994 * 315.00131 * 19 18 17 22 21 F 1.61001 * 90.00006 * 135.00131 * 19 18 17 23 22 F 1.60997 * 89.99970 * 45.00092 * 19 18 17 24 23 F 1.60997 * 90.00029 * 225.00092 * 19 18 17 25 24 C 1.38211 * 119.99607 * 359.81396 * 18 17 16 26 25 H 1.08007 * 119.99916 * 180.37520 * 1 2 3 27 26 H 1.07995 * 120.00475 * 0.09056 * 1 2 3 28 27 H 1.08995 * 113.56009 * 268.62899 * 3 2 1 29 28 H 1.08996 * 113.56000 * 39.36481 * 3 2 1 30 29 H 1.09001 * 113.82766 * 139.85209 * 4 3 2 31 30 H 1.09009 * 113.82331 * 271.43152 * 4 3 2 32 31 H 1.08997 * 109.47097 * 95.53980 * 12 11 9 33 32 H 1.09005 * 109.46767 * 215.53277 * 12 11 9 34 33 H 1.08995 * 109.47623 * 335.53330 * 12 11 9 35 34 H 1.08998 * 109.47318 * 210.00414 * 13 11 9 36 35 H 1.09002 * 109.46894 * 330.00040 * 13 11 9 37 36 H 1.07999 * 119.99400 * 359.96777 * 15 14 13 38 37 H 1.07998 * 120.00189 * 179.97438 * 16 15 14 39 38 H 1.08001 * 120.00224 * 179.97438 * 17 16 15 40 39 H 1.08007 * 119.99991 * 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 1.3100 0.0000 0.0000 3 6 2.4049 1.0458 0.0000 4 6 3.3077 0.0000 0.6730 5 6 2.4049 -1.0457 0.0067 6 6 2.1050 -2.2313 0.8873 7 8 0.9714 -2.6766 0.9449 8 8 2.9957 -2.7453 1.5421 9 6 2.8600 -1.4422 -1.3741 10 8 3.9894 -1.1889 -1.7365 11 7 2.0119 -2.0782 -2.2064 12 6 0.6059 -2.2467 -1.8310 13 6 2.4961 -2.6010 -3.4865 14 6 2.9771 -4.0170 -3.3012 15 6 4.2944 -4.2606 -2.9608 16 6 4.7358 -5.5597 -2.7914 17 6 3.8596 -6.6150 -2.9616 18 6 2.5416 -6.3714 -3.3009 19 9 0.3735 -8.9826 -3.7213 20 9 2.5058 -8.5365 -4.3867 21 9 0.2829 -6.9703 -2.6622 22 9 1.9560 -8.4372 -2.1795 23 9 0.8327 -7.0696 -4.8694 24 6 2.0993 -5.0724 -3.4660 25 1 -0.5400 -0.9354 0.0061 26 1 -0.5401 0.9352 -0.0015 27 1 2.7364 1.3294 -0.9988 28 1 2.1864 1.9053 0.6337 29 1 4.3330 0.0001 0.3032 30 1 3.2458 0.0000 1.7614 31 1 0.0134 -1.4456 -2.2728 32 1 0.2453 -3.2087 -2.1956 33 1 0.5128 -2.2115 -0.7456 34 1 1.6858 -2.5849 -4.2154 35 1 3.3187 -1.9816 -3.8440 36 1 4.9791 -3.4359 -2.8282 37 1 5.7652 -5.7500 -2.5259 38 1 4.2045 -7.6299 -2.8296 39 1 1.0696 -4.8821 -3.7305 RHF calculation, no. of doubly occupied orbitals= 67 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