Wall clock time and date at job start Mon Jan 13 2020 19:38:40 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 1.46499 * 1 3 3 C 1.46504 * 120.00134 * 2 1 4 4 C 1.50705 * 109.46636 * 90.00377 * 3 2 1 5 5 C 1.38217 * 119.99442 * 270.26931 * 4 3 2 6 6 C 1.38256 * 119.99588 * 180.02562 * 5 4 3 7 7 C 1.38216 * 119.99990 * 359.97438 * 6 5 4 8 8 C 1.38254 * 119.99971 * 359.97438 * 7 6 5 9 Xx 1.81005 * 119.99970 * 179.97438 * 8 7 6 10 9 F 7.25610 * 136.06087 * 81.64972 * 2 1 3 11 10 F 1.60998 * 90.00094 * 315.00214 * 9 8 7 12 11 F 1.60996 * 90.00059 * 134.99906 * 9 8 7 13 12 F 1.61006 * 89.99763 * 44.99894 * 9 8 7 14 13 F 1.60994 * 89.99991 * 225.00271 * 9 8 7 15 14 C 1.38212 * 120.00186 * 359.81512 * 8 7 6 16 15 C 1.34777 * 120.00158 * 180.02562 * 2 1 3 17 16 O 1.21622 * 119.99898 * 186.11962 * 16 2 1 18 17 C 1.47218 * 120.00245 * 6.12004 * 16 2 1 19 18 C 1.36963 * 126.63133 * 188.16151 * 18 16 2 20 19 C 1.41034 * 105.46761 * 179.97438 * 19 18 16 21 20 C 1.47420 * 126.29097 * 180.02562 * 20 19 18 22 21 O 1.22304 * 120.00237 * 0.02562 * 21 20 19 23 22 O 1.22314 * 120.00099 * 179.97438 * 21 20 19 24 23 N 1.32082 * 107.42451 * 359.97438 * 20 19 18 25 24 N 1.28465 * 110.46883 * 359.71536 * 24 20 19 26 25 H 1.08996 * 109.47119 * 95.76876 * 1 2 3 27 26 H 1.09000 * 109.46575 * 215.76895 * 1 2 3 28 27 H 1.08996 * 109.47149 * 335.76278 * 1 2 3 29 28 H 1.08995 * 109.47332 * 210.00064 * 3 2 1 30 29 H 1.08996 * 109.46948 * 330.00796 * 3 2 1 31 30 H 1.07996 * 120.00139 * 359.97438 * 5 4 3 32 31 H 1.07998 * 119.99994 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00144 * 179.97438 * 7 6 5 34 33 H 1.07998 * 120.00143 * 180.02562 * 15 8 7 35 34 H 1.08006 * 127.27093 * 359.97166 * 19 18 16 36 35 H 0.96991 * 125.05329 * 180.02562 * 25 24 20 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 1.7036 1.4209 5 6 1.5246 2.4970 2.0743 6 6 1.7553 2.8964 3.3777 7 6 2.9097 2.5019 4.0273 8 6 3.8335 1.7075 3.3740 9 9 6.6899 0.7312 4.9816 10 9 5.5484 2.6911 4.7740 11 9 5.1429 -0.3082 3.6751 12 9 4.4843 0.8278 5.5352 13 9 6.2070 1.5553 2.9139 14 6 3.6009 1.3046 2.0725 15 6 2.1389 -1.1672 -0.0005 16 8 3.3499 -1.1702 0.1118 17 6 1.4092 -2.4385 -0.1370 18 6 1.9293 -3.6981 0.0001 19 6 0.8487 -4.5772 -0.2198 20 6 0.9001 -6.0500 -0.1807 21 8 1.9553 -6.6189 0.0616 22 8 -0.1127 -6.7031 -0.3896 23 7 -0.2182 -3.8386 -0.4663 24 7 0.0790 -2.5898 -0.4180 25 1 -0.3633 -0.1033 -1.0224 26 1 -0.3632 -0.8339 0.6007 27 1 -0.3633 0.9370 0.4219 28 1 3.1499 1.1384 -0.5138 29 1 1.6084 2.0284 -0.5137 30 1 0.6228 2.8055 1.5665 31 1 1.0334 3.5166 3.8882 32 1 3.0901 2.8143 5.0454 33 1 4.3224 0.6837 1.5623 34 1 2.9513 -3.9624 0.2285 35 1 -0.5453 -1.8624 -0.5660 RHF calculation, no. of doubly occupied orbitals= 66 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