Wall clock time and date at job start Tue Jan 14 2020 12:23:20 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 O 2 2 C 1.21925 * 1 3 3 O 1.21922 * 120.00002 * 2 1 4 4 C 1.50693 * 119.99842 * 179.71862 * 2 1 3 5 5 H 1.09001 * 112.85459 * 279.67053 * 4 2 1 6 6 C 1.53784 * 113.61189 * 50.86748 * 4 2 1 7 7 C 1.53783 * 87.08072 * 139.97930 * 6 4 2 8 8 H 1.09005 * 113.61320 * 220.01852 * 7 6 4 9 9 N 1.46499 * 113.61690 * 89.20179 * 7 6 4 10 10 C 1.34778 * 120.00452 * 155.00436 * 9 7 6 11 11 O 1.21589 * 119.99630 * 359.97438 * 10 9 7 12 12 N 1.34766 * 120.00172 * 179.97438 * 10 9 7 13 13 C 1.39946 * 120.00153 * 175.36490 * 12 10 9 14 14 C 1.38865 * 120.07414 * 215.35773 * 13 12 10 15 15 C 1.38110 * 119.92900 * 179.97438 * 14 13 12 16 16 C 1.38277 * 120.07387 * 0.02562 * 15 14 13 17 Xx 1.81003 * 119.93469 * 179.97438 * 16 15 14 18 17 F 9.67581 * 171.30402 * 304.33599 * 9 1 2 19 18 F 1.60996 * 89.99902 * 134.99686 * 17 16 15 20 19 F 1.61005 * 89.99726 * 314.99837 * 17 16 15 21 20 F 1.60999 * 89.99980 * 224.99734 * 17 16 15 22 21 F 1.61005 * 89.99762 * 44.99754 * 17 16 15 23 22 C 1.38285 * 120.13986 * 359.97438 * 16 15 14 24 23 C 1.38113 * 120.06727 * 359.78537 * 23 16 15 25 24 C 1.53782 * 113.61145 * 148.46870 * 4 2 1 26 25 H 1.08999 * 113.61328 * 254.52240 * 6 4 2 27 26 H 1.08993 * 113.61820 * 25.42659 * 6 4 2 28 27 H 0.97003 * 119.99458 * 334.99166 * 9 7 6 29 28 H 0.96999 * 120.00048 * 355.37115 * 12 10 9 30 29 H 1.07994 * 120.03418 * 359.95747 * 14 13 12 31 30 H 1.07997 * 119.96357 * 179.97438 * 15 14 13 32 31 H 1.08000 * 119.96737 * 180.02562 * 23 16 15 33 32 H 1.07998 * 120.03661 * 180.02562 * 24 23 16 34 33 H 1.08996 * 113.57760 * 334.56828 * 25 4 2 35 34 H 1.09009 * 113.70149 * 105.51733 * 25 4 2 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3050 0.0064 5 1 2.0382 -1.7512 0.9988 6 6 1.5105 -2.2885 -1.0818 7 6 2.9938 -2.6413 -1.2823 8 1 3.2732 -2.7761 -2.3273 9 7 3.4585 -3.7337 -0.4238 10 6 4.5145 -4.4827 -0.7984 11 8 5.0812 -4.2521 -1.8491 12 7 4.9422 -5.4873 -0.0084 13 6 5.9756 -6.3261 -0.4408 14 6 5.9637 -7.6739 -0.1068 15 6 6.9847 -8.4992 -0.5356 16 6 8.0184 -7.9846 -1.2963 17 9 10.5428 -10.0348 -2.3548 18 9 9.2687 -8.4178 -3.3254 19 9 9.4412 -9.7209 -0.3859 20 9 10.4372 -7.9574 -1.4262 21 9 8.2727 -10.1814 -2.2851 22 6 8.0332 -6.6428 -1.6306 23 6 7.0126 -5.8133 -1.2091 24 6 3.3208 -1.2416 -0.7308 25 1 0.9131 -3.1154 -0.6978 26 1 1.0566 -1.8024 -1.9454 27 1 3.0062 -3.9177 0.4144 28 1 4.5338 -5.6290 0.8600 29 1 5.1570 -8.0763 0.4879 30 1 6.9762 -9.5474 -0.2758 31 1 8.8418 -6.2439 -2.2252 32 1 7.0244 -4.7656 -1.4709 33 1 3.3621 -0.4686 -1.4982 34 1 4.1839 -1.2252 -0.0652 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