Wall clock time and date at job start Mon Jan 13 2020 21:19:45 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 * 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 F 2 Xx 1.61002 * 1 3 2 F 1.60995 * 179.97438 * 2 1 4 3 F 1.60997 * 89.99692 * 0.44889 * 2 1 3 5 4 F 1.61004 * 90.00059 * 180.44894 * 2 1 3 6 5 F 1.60997 * 89.99820 * 90.44899 * 2 1 3 7 6 C 1.81000 * 89.99736 * 270.44929 * 2 1 3 8 7 C 1.38331 * 119.87647 * 315.26751 * 7 2 1 9 8 C 1.38014 * 120.12321 * 180.02562 * 8 7 2 10 9 C 1.39373 * 119.87353 * 0.02562 * 9 8 7 11 10 C 1.48326 * 120.12233 * 180.02562 * 10 9 8 12 11 C 1.39849 * 120.43908 * 180.27325 * 11 10 9 13 12 C 1.38189 * 118.40288 * 180.02562 * 12 11 10 14 13 C 1.39362 * 119.19863 * 0.02562 * 13 12 11 15 14 C 1.48365 * 119.59310 * 180.02562 * 14 13 12 16 15 N 1.32895 * 126.66563 * 0.31101 * 15 14 13 17 16 N 1.28935 * 107.54519 * 179.97438 * 16 15 14 18 17 N 1.28731 * 109.12021 * 359.97438 * 17 16 15 19 18 N 1.28934 * 109.12475 * 359.75039 * 18 17 16 20 19 N 1.32709 * 120.81434 * 0.02562 * 14 13 12 21 20 C 1.31569 * 121.74468 * 359.69625 * 20 14 13 22 21 C 1.39366 * 119.75521 * 359.97438 * 10 9 8 23 22 C 1.38016 * 119.87346 * 359.72647 * 22 10 9 24 23 H 1.07990 * 119.93658 * 359.97438 * 8 7 2 25 24 H 1.08002 * 120.06028 * 179.97438 * 9 8 7 26 25 H 1.07993 * 120.80157 * 359.97438 * 12 11 10 27 26 H 1.08001 * 120.40232 * 179.97438 * 13 12 11 28 27 H 1.07999 * 119.64067 * 180.02562 * 21 20 14 29 28 H 1.07997 * 120.06750 * 179.97438 * 22 10 9 30 29 H 1.08000 * 119.94012 * 179.97438 * 23 22 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 9 0.0000 0.0000 0.0000 2 9 3.2200 0.0007 0.0000 3 9 1.6099 -1.6099 -0.0126 4 9 1.6100 1.6100 0.0126 5 9 1.6100 0.0126 -1.6099 6 6 1.6099 -0.0142 1.8099 7 6 0.7578 0.8246 2.5056 8 6 0.7539 0.8183 3.8857 9 6 1.6110 -0.0348 4.5785 10 6 1.6110 -0.0465 6.0617 11 6 2.4723 -0.8958 6.7635 12 6 2.4369 -0.8727 8.1448 13 6 1.5503 -0.0108 8.7878 14 6 1.5053 0.0215 10.2704 15 7 2.2468 -0.7019 11.1028 16 7 1.9070 -0.3815 12.3046 17 7 0.9831 0.5137 12.2570 18 7 0.7204 0.7846 11.0241 19 7 0.7459 0.7813 8.0903 20 6 0.7546 0.7914 6.7746 21 6 2.4674 -0.8777 3.8724 22 6 2.4584 -0.8675 2.4923 23 1 0.0950 1.4861 1.9677 24 1 0.0885 1.4739 4.4278 25 1 3.1484 -1.5545 6.2388 26 1 3.0877 -1.5154 8.7191 27 1 0.0854 1.4502 6.2411 28 1 3.1340 -1.5405 4.4041 29 1 3.1219 -1.5199 1.9441 RHF calculation, no. of doubly occupied orbitals= 58 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) 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