Wall clock time and date at job start Tue Jan 14 2020 11:45:45 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21924 * 1 3 3 O 1.21916 * 119.99923 * 2 1 4 4 C 1.50701 * 119.99609 * 179.72176 * 2 1 3 5 5 C 1.53003 * 109.47152 * 0.02562 * 4 2 1 6 6 N 1.46500 * 109.46856 * 179.97438 * 5 4 2 7 7 C 1.34778 * 120.00096 * 180.02562 * 6 5 4 8 8 O 1.21593 * 119.99717 * 359.97438 * 7 6 5 9 9 N 1.34773 * 119.99999 * 180.02562 * 7 6 5 10 10 C 1.39947 * 119.99619 * 175.37479 * 9 7 6 11 11 C 1.38873 * 120.06502 * 215.35327 * 10 9 7 12 12 C 1.38108 * 119.92841 * 179.97438 * 11 10 9 13 13 C 1.38281 * 120.07239 * 0.02562 * 12 11 10 14 Xx 1.80999 * 119.93416 * 179.97438 * 13 12 11 15 14 F 9.67587 * 132.31580 * 175.74072 * 6 1 2 16 15 F 1.60997 * 90.00303 * 134.99279 * 14 13 12 17 16 F 1.60997 * 89.99914 * 314.99733 * 14 13 12 18 17 F 1.60996 * 90.00011 * 224.99822 * 14 13 12 19 18 F 1.61006 * 89.99885 * 44.99465 * 14 13 12 20 19 C 1.38285 * 120.13773 * 359.97296 * 13 12 11 21 20 C 1.38112 * 120.06973 * 359.79293 * 20 13 12 22 21 H 1.09003 * 109.46939 * 120.00187 * 4 2 1 23 22 H 1.08997 * 109.47138 * 240.00386 * 4 2 1 24 23 H 1.08993 * 109.47175 * 299.99748 * 5 4 2 25 24 H 1.09001 * 109.46948 * 60.00466 * 5 4 2 26 25 H 0.97008 * 120.00277 * 0.02562 * 6 5 4 27 26 H 0.97002 * 120.00437 * 355.36253 * 9 7 6 28 27 H 1.08001 * 120.03763 * 359.95523 * 11 10 9 29 28 H 1.08000 * 119.96865 * 179.97438 * 12 11 10 30 29 H 1.07998 * 119.96164 * 180.02562 * 20 13 12 31 30 H 1.07999 * 120.03545 * 180.02562 * 21 20 13 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 0.9783 -2.4680 0.0113 6 7 1.7108 -3.7367 0.0169 7 6 1.0369 -4.9039 0.0214 8 8 -0.1790 -4.9039 0.0213 9 7 1.7108 -6.0711 0.0270 10 6 1.0143 -7.2806 0.1294 11 6 1.5636 -8.3420 0.8367 12 6 0.8736 -9.5342 0.9365 13 6 -0.3627 -9.6719 0.3325 14 9 -2.0650 -12.6271 0.5884 15 9 -2.6172 -10.4290 0.7935 16 9 0.0902 -12.0435 0.1366 17 9 -1.6063 -11.1719 -1.1067 18 9 -0.9205 -11.3006 2.0368 19 6 -0.9124 -8.6168 -0.3725 20 6 -0.2296 -7.4204 -0.4718 21 1 2.5993 -1.3672 -0.8834 22 1 2.5992 -1.3586 0.8966 23 1 0.3514 -2.4061 0.9008 24 1 0.3521 -2.4144 -0.8792 25 1 2.6809 -3.7368 0.0173 26 1 2.6785 -6.0728 -0.0401 27 1 2.5295 -8.2354 1.3081 28 1 1.3003 -10.3602 1.4860 29 1 -1.8783 -8.7273 -0.8427 30 1 -0.6596 -6.5967 -1.0222 RHF calculation, no. of doubly occupied orbitals= 57 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