Wall clock time and date at job start Mon Jan 13 2020 18:58:17 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 1.52997 * 1 3 3 C 1.53002 * 115.54846 * 2 1 4 4 C 1.53002 * 117.50212 * 145.70692 * 2 1 3 5 5 C 1.50701 * 117.49423 * 0.02562 * 4 2 1 6 6 O 1.21923 * 119.99733 * 121.82251 * 5 4 2 7 7 O 1.21917 * 120.00387 * 301.81781 * 5 4 2 8 8 C 1.52995 * 117.50233 * 214.33137 * 2 1 3 9 9 C 1.50708 * 117.49724 * 0.02562 * 8 2 1 10 10 O 1.21275 * 119.99775 * 359.97438 * 9 8 2 11 11 N 1.34773 * 119.99827 * 179.97438 * 9 8 2 12 12 C 1.46501 * 119.99886 * 179.97438 * 11 9 8 13 13 C 1.50697 * 109.47289 * 179.97438 * 12 11 9 14 14 C 1.38215 * 120.00140 * 270.27820 * 13 12 11 15 15 C 1.38253 * 120.00184 * 180.02562 * 14 13 12 16 16 C 1.38209 * 119.99952 * 359.97371 * 15 14 13 17 17 C 1.38254 * 120.00236 * 359.97438 * 16 15 14 18 Xx 1.80994 * 120.00279 * 179.97438 * 17 16 15 19 18 F 9.49431 * 119.77131 * 240.49966 * 4 1 2 20 19 F 1.61005 * 90.00161 * 315.00176 * 18 17 16 21 20 F 1.61004 * 90.00270 * 134.99919 * 18 17 16 22 21 F 1.61003 * 90.00099 * 45.00216 * 18 17 16 23 22 F 1.60996 * 90.00332 * 225.00250 * 18 17 16 24 23 C 1.38216 * 119.99754 * 359.81744 * 17 16 15 25 24 H 1.09000 * 109.46876 * 201.60830 * 1 2 3 26 25 H 1.09001 * 109.47296 * 321.60869 * 1 2 3 27 26 H 1.08997 * 109.47402 * 81.61400 * 1 2 3 28 27 H 1.09007 * 109.46824 * 34.41990 * 3 2 1 29 28 H 1.08997 * 109.47355 * 154.41706 * 3 2 1 30 29 H 1.08994 * 109.47294 * 274.42149 * 3 2 1 31 30 H 1.08994 * 117.49813 * 215.00482 * 4 2 1 32 31 H 1.09002 * 117.50070 * 145.01795 * 8 2 1 33 32 H 0.97004 * 120.00516 * 359.97438 * 11 9 8 34 33 H 1.08998 * 109.47550 * 300.00410 * 12 11 9 35 34 H 1.09004 * 109.46583 * 60.00143 * 12 11 9 36 35 H 1.08005 * 119.99891 * 359.97438 * 14 13 12 37 36 H 1.08003 * 120.00104 * 179.97438 * 15 14 13 38 37 H 1.08004 * 119.99985 * 179.97438 * 16 15 14 39 38 H 1.08000 * 119.99776 * 180.02562 * 24 17 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 6 1.5300 0.0000 0.0000 3 6 2.1898 1.3804 0.0000 4 6 2.2365 -1.1212 0.7646 5 6 1.3720 -2.1414 1.4596 6 8 1.4788 -3.3232 1.1795 7 8 0.5660 -1.7850 2.3021 8 6 2.2365 -1.1206 -0.7653 9 6 1.3720 -2.1398 -1.4621 10 8 0.1639 -2.0524 -1.4024 11 7 1.9416 -3.1481 -2.1514 12 6 1.1014 -4.1391 -2.8282 13 6 1.9770 -5.1511 -3.5210 14 6 2.3825 -4.9369 -4.8248 15 6 3.1854 -5.8656 -5.4606 16 6 3.5831 -7.0081 -4.7921 17 6 3.1785 -7.2219 -3.4875 18 9 4.1616 -10.0493 -1.8286 19 9 3.3453 -9.6011 -3.9115 20 9 4.0524 -7.8356 -1.3131 21 9 5.1998 -8.5158 -3.1584 22 9 2.1979 -8.9209 -2.0663 23 6 2.3793 -6.2914 -2.8505 24 1 -0.3633 -0.9555 0.3785 25 1 -0.3634 0.8055 0.6382 26 1 -0.3634 0.1499 -1.0166 27 1 1.5816 2.0738 0.5809 28 1 3.1828 1.3085 0.4437 29 1 2.2751 1.7424 -1.0245 30 1 3.1713 -0.8754 1.2683 31 1 3.1716 -0.8746 -1.2686 32 1 2.9080 -3.2178 -2.1994 33 1 0.4723 -4.6438 -2.0950 34 1 0.4717 -3.6394 -3.5645 35 1 2.0713 -4.0443 -5.3474 36 1 3.5019 -5.6984 -6.4796 37 1 4.2101 -7.7338 -5.2889 38 1 2.0636 -6.4582 -1.8313 RHF calculation, no. of doubly occupied orbitals= 65 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