Wall clock time and date at job start Tue Jan 14 2020 10:52:49 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= -2 * 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 1.22251 * 1 3 3 O 1.22255 * 120.00176 * 2 1 4 4 C 1.47828 * 120.00309 * 179.71864 * 2 1 3 5 5 C 1.39569 * 120.54441 * 86.27874 * 4 2 1 6 6 C 1.39755 * 118.23381 * 180.02562 * 5 4 2 7 7 C 1.48244 * 120.39302 * 180.02562 * 6 5 4 8 8 C 1.39431 * 120.12448 * 0.28238 * 7 6 5 9 9 C 1.37988 * 119.86893 * 179.97438 * 8 7 6 10 10 C 1.38352 * 120.12783 * 359.97438 * 9 8 7 11 Xx 1.81003 * 119.86804 * 179.97438 * 10 9 8 12 11 F 9.84062 * 122.95612 * 246.72302 * 4 1 2 13 12 F 1.61006 * 89.99766 * 134.99687 * 11 10 9 14 13 F 1.60993 * 90.00042 * 314.99707 * 11 10 9 15 14 F 1.60999 * 89.99819 * 224.99790 * 11 10 9 16 15 F 1.61001 * 89.99867 * 44.99657 * 11 10 9 17 16 C 1.38339 * 120.25915 * 359.97438 * 10 9 8 18 17 C 1.37999 * 120.13143 * 359.76608 * 17 10 9 19 18 C 1.39720 * 119.21652 * 0.02562 * 6 5 4 20 19 N 1.31462 * 121.03347 * 359.97438 * 19 6 5 21 20 C 1.32510 * 121.95011 * 359.71012 * 20 19 6 22 21 C 1.48030 * 119.67209 * 180.02562 * 21 20 19 23 22 O 1.22239 * 120.00443 * 7.64935 * 22 21 20 24 23 O 1.22238 * 120.00182 * 187.65306 * 22 21 20 25 24 H 1.07999 * 120.87916 * 359.97438 * 5 4 2 26 25 H 1.08000 * 120.06681 * 359.96662 * 8 7 6 27 26 H 1.07997 * 119.93791 * 179.97438 * 9 8 7 28 27 H 1.08004 * 119.93198 * 180.02562 * 17 10 9 29 28 H 1.08000 * 120.06221 * 179.97438 * 18 17 10 30 29 H 1.08000 * 119.48310 * 179.97438 * 19 6 5 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 1.2225 0.0000 0.0000 3 8 1.8338 1.0587 0.0000 4 6 1.9617 -1.2802 0.0063 5 6 2.2488 -1.9393 -1.1900 6 6 2.9498 -3.1468 -1.1278 7 6 3.2807 -3.8867 -2.3690 8 6 2.8986 -3.3782 -3.6098 9 6 3.2098 -4.0710 -4.7618 10 6 3.9000 -5.2678 -4.6874 11 9 4.6616 -6.9756 -7.5509 12 9 5.7991 -6.4163 -5.6583 13 9 2.8088 -5.9260 -6.7476 14 9 3.8268 -7.5446 -5.5115 15 9 4.7810 -4.7977 -6.8945 16 6 4.2825 -5.7767 -3.4592 17 6 3.9816 -5.0900 -2.3007 18 6 3.3351 -3.6483 0.1181 19 7 3.0488 -3.0024 1.2267 20 6 2.3918 -1.8516 1.2181 21 6 2.0965 -1.1668 2.4968 22 8 2.5762 -1.5864 3.5399 23 8 1.3730 -0.1816 2.5097 24 1 1.9369 -1.5276 -2.1384 25 1 2.3601 -2.4439 -3.6691 26 1 2.9141 -3.6783 -5.7234 27 1 4.8215 -6.7112 -3.4073 28 1 4.2804 -5.4885 -1.3424 29 1 3.8766 -4.5812 0.1712 RHF calculation, no. of doubly occupied orbitals= 62 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