Wall clock time and date at job start Wed Jan 15 2020 14:01:18 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= 0 * 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 1.50701 * 1 3 3 N 1.31591 * 119.74699 * 2 1 4 4 H 0.96992 * 119.17920 * 359.97438 * 3 2 1 5 5 C 1.32679 * 121.64656 * 179.97438 * 3 2 1 6 6 N 1.38338 * 119.52124 * 180.02562 * 5 3 2 7 7 C 1.46506 * 119.99992 * 359.97438 * 6 5 3 8 8 C 1.46503 * 120.00113 * 179.97438 * 6 5 3 9 9 C 1.50702 * 109.46847 * 89.99723 * 8 6 5 10 10 C 1.38205 * 120.00009 * 270.27100 * 9 8 6 11 11 C 1.38256 * 119.99962 * 180.02562 * 10 9 8 12 12 C 1.38219 * 120.00169 * 359.97438 * 11 10 9 13 13 C 1.38251 * 119.99697 * 359.97438 * 12 11 10 14 Xx 1.80996 * 119.99988 * 179.97438 * 13 12 11 15 14 F 9.00617 * 141.58628 * 117.22039 * 3 1 2 16 15 F 1.61003 * 90.00155 * 314.99971 * 14 13 12 17 16 F 1.60997 * 90.00414 * 134.99976 * 14 13 12 18 17 F 1.61000 * 90.00289 * 44.99941 * 14 13 12 19 18 F 1.61000 * 90.00281 * 225.00176 * 14 13 12 20 19 C 1.38220 * 120.00256 * 359.81351 * 13 12 11 21 20 C 1.39420 * 120.95658 * 0.02562 * 5 3 2 22 21 C 1.36815 * 119.39992 * 0.02562 * 21 5 3 23 22 C 1.39784 * 119.75189 * 179.72768 * 2 1 3 24 23 C 1.47153 * 120.49025 * 0.28866 * 23 2 1 25 24 O 1.22346 * 120.00208 * 306.57496 * 24 23 2 26 25 O 1.22345 * 119.99940 * 126.57397 * 24 23 2 27 26 H 1.09001 * 109.46829 * 264.91493 * 1 2 3 28 27 H 1.08999 * 109.47220 * 24.91577 * 1 2 3 29 28 H 1.09003 * 109.47083 * 144.91712 * 1 2 3 30 29 H 1.08997 * 109.47217 * 89.99934 * 7 6 5 31 30 H 1.08996 * 109.46993 * 210.00231 * 7 6 5 32 31 H 1.08997 * 109.47027 * 330.00292 * 7 6 5 33 32 H 1.08994 * 109.47160 * 209.99724 * 8 6 5 34 33 H 1.08996 * 109.46851 * 329.99609 * 8 6 5 35 34 H 1.08005 * 120.00269 * 359.97438 * 10 9 8 36 35 H 1.08002 * 120.00440 * 179.97438 * 11 10 9 37 36 H 1.07994 * 119.99786 * 179.97438 * 12 11 10 38 37 H 1.07999 * 120.00124 * 180.02562 * 20 13 12 39 38 H 1.07998 * 120.29995 * 179.97438 * 21 5 3 40 39 H 1.07995 * 120.76216 * 179.97438 * 22 21 5 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 1.5070 0.0000 0.0000 3 7 2.1599 1.1425 0.0000 4 1 1.6593 1.9732 -0.0004 5 6 3.4860 1.1865 0.0005 6 7 4.1274 2.4122 0.0010 7 6 3.3428 3.6495 0.0004 8 6 5.5911 2.4730 0.0021 9 6 6.0941 2.4938 -1.4183 10 6 6.3690 1.3073 -2.0715 11 6 6.8310 1.3264 -3.3745 12 6 7.0172 2.5321 -4.0241 13 6 6.7411 3.7190 -3.3710 14 9 7.2010 6.7046 -4.9761 15 9 8.4090 4.7823 -4.7696 16 9 5.5625 5.8138 -3.6732 17 9 6.2652 4.7034 -5.5327 18 9 7.7063 5.8926 -2.9102 19 6 6.2752 3.6998 -2.0699 20 6 4.2424 0.0153 0.0005 21 6 3.6055 -1.1956 -0.0005 22 6 2.2007 -1.2136 0.0058 23 6 1.4703 -2.4911 0.0055 24 8 0.6149 -2.7069 0.8531 25 8 1.7185 -3.3374 -0.8425 26 1 -0.3633 -0.0911 1.0236 27 1 -0.3633 0.9320 -0.4329 28 1 -0.3633 -0.8410 -0.5907 29 1 3.1474 3.9563 1.0279 30 1 3.9002 4.4329 -0.5130 31 1 2.3970 3.4797 -0.5141 32 1 5.9168 3.3773 0.5162 33 1 5.9906 1.5989 0.5163 34 1 6.2239 0.3651 -1.5638 35 1 7.0463 0.3993 -3.8848 36 1 7.3784 2.5470 -5.0417 37 1 6.0591 4.6269 -1.5599 38 1 5.3213 0.0635 0.0005 39 1 4.1697 -2.1164 -0.0009 RHF calculation, no. of doubly occupied orbitals= 66 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