Wall clock time and date at job start Mon Jan 13 2020 21:34:47 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 N 1.46500 * 1 3 3 C 1.46497 * 120.00219 * 2 1 4 4 C 1.50696 * 109.47359 * 89.99729 * 3 2 1 5 5 C 1.38215 * 120.00286 * 270.27667 * 4 3 2 6 6 C 1.38257 * 120.00469 * 179.97438 * 5 4 3 7 7 C 1.38222 * 119.99809 * 359.97438 * 6 5 4 8 8 C 1.38259 * 119.99769 * 359.97187 * 7 6 5 9 Xx 1.80998 * 119.99932 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05847 * 81.64499 * 2 1 3 11 10 F 1.61003 * 90.00092 * 315.00508 * 9 8 7 12 11 F 1.61001 * 90.00133 * 135.00239 * 9 8 7 13 12 F 1.61008 * 89.99657 * 45.00257 * 9 8 7 14 13 F 1.60994 * 90.00234 * 225.00632 * 9 8 7 15 14 C 1.38220 * 119.99941 * 359.81941 * 8 7 6 16 15 C 1.34777 * 120.00011 * 179.97438 * 2 1 3 17 16 O 1.21286 * 119.99959 * 185.23863 * 16 2 1 18 17 C 1.50700 * 120.00264 * 5.24266 * 16 2 1 19 18 C 1.54896 * 129.08633 * 54.16836 * 18 16 2 20 19 C 1.54895 * 78.60167 * 180.45634 * 19 18 16 21 20 C 1.50694 * 129.09012 * 179.54742 * 20 19 18 22 21 O 1.21917 * 120.00343 * 150.00174 * 21 20 19 23 22 O 1.21927 * 120.00073 * 329.99751 * 21 20 19 24 23 C 1.54412 * 129.01484 * 174.10512 * 18 16 2 25 24 C 1.54891 * 129.08956 * 294.05247 * 18 16 2 26 25 H 1.08999 * 109.47263 * 95.33804 * 1 2 3 27 26 H 1.09004 * 109.46926 * 215.33384 * 1 2 3 28 27 H 1.09001 * 109.47184 * 335.33166 * 1 2 3 29 28 H 1.08991 * 109.47389 * 210.00013 * 3 2 1 30 29 H 1.09002 * 109.47058 * 330.00174 * 3 2 1 31 30 H 1.08004 * 119.99651 * 359.97438 * 5 4 3 32 31 H 1.08001 * 120.00301 * 179.97438 * 6 5 4 33 32 H 1.07998 * 119.99869 * 179.97438 * 7 6 5 34 33 H 1.08001 * 119.99820 * 179.97438 * 15 8 7 35 34 H 1.08994 * 114.97944 * 292.86922 * 19 18 16 36 35 H 1.09000 * 114.97307 * 68.04553 * 19 18 16 37 36 H 1.08995 * 115.83391 * 292.18770 * 24 18 16 38 37 H 1.08996 * 114.54983 * 67.80135 * 24 18 16 39 38 H 1.09005 * 116.23152 * 291.91190 * 25 18 16 40 39 H 1.08997 * 113.72708 * 67.07965 * 25 18 16 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4971 2.0742 6 6 1.7547 2.8959 3.3779 7 6 2.9088 2.5007 4.0279 8 6 3.8326 1.7062 3.3746 9 9 6.6898 0.7316 4.9818 10 9 5.5471 2.6887 4.7759 11 9 5.1412 -0.3101 3.6754 12 9 4.4819 0.8252 5.5357 13 9 6.2062 1.5534 2.9156 14 6 3.6004 1.3040 2.0728 15 6 2.1389 -1.1672 0.0005 16 8 3.3479 -1.1693 0.0964 17 6 1.3902 -2.4697 -0.1181 18 6 0.3738 -2.9170 -1.1981 19 6 0.4030 -4.1585 -0.2722 20 6 -0.3643 -5.4500 -0.3901 21 8 0.1168 -6.4861 0.0359 22 8 -1.4665 -5.4589 -0.9115 23 6 1.9484 -3.9021 -0.2626 24 6 0.3946 -3.1179 0.8757 25 1 -0.3634 -0.0956 -1.0232 26 1 -0.3633 -0.8384 0.5944 27 1 -0.3633 0.9339 0.4289 28 1 3.1499 1.1384 -0.5138 29 1 1.6084 2.0284 -0.5138 30 1 0.6227 2.8055 1.5664 31 1 1.0328 3.5161 3.8883 32 1 3.0887 2.8125 5.0461 33 1 4.3223 0.6837 1.5624 34 1 -0.5671 -2.3668 -1.2006 35 1 0.7960 -3.0732 -2.1908 36 1 2.4563 -4.1214 -1.2017 37 1 2.4705 -4.2756 0.6182 38 1 0.8147 -3.4691 1.8183 39 1 -0.5371 -2.5635 0.9875 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