Wall clock time and date at job start Tue Jan 14 2020 12:51:05 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 1.21923 * 1 3 3 O 1.21922 * 119.99795 * 2 1 4 4 C 1.50702 * 119.99822 * 179.72063 * 2 1 3 5 5 C 1.52997 * 119.64845 * 224.27202 * 4 2 1 6 6 C 1.53000 * 130.39744 * 149.99574 * 4 2 1 7 7 H 1.09002 * 130.39712 * 0.02562 * 6 4 2 8 8 C 1.52996 * 90.10318 * 229.23767 * 6 4 2 9 9 H 1.09005 * 113.12990 * 115.22445 * 8 6 4 10 10 N 1.46499 * 113.13076 * 244.61452 * 8 6 4 11 11 C 1.34780 * 120.00288 * 204.99935 * 10 8 6 12 12 O 1.21593 * 119.99422 * 0.02562 * 11 10 8 13 13 N 1.34767 * 120.00379 * 180.02562 * 11 10 8 14 14 C 1.39946 * 120.00383 * 175.37385 * 13 11 10 15 15 C 1.38861 * 120.07397 * 215.36195 * 14 13 11 16 16 C 1.38107 * 119.93133 * 179.97438 * 15 14 13 17 17 C 1.38282 * 120.07096 * 359.97438 * 16 15 14 18 Xx 1.81003 * 119.93255 * 180.02562 * 17 16 15 19 18 F 9.67590 * 138.48907 * 206.46909 * 10 1 2 20 19 F 1.60996 * 90.00093 * 134.99908 * 18 17 16 21 20 F 1.61003 * 89.99712 * 315.00104 * 18 17 16 22 21 F 1.60997 * 89.99718 * 224.99928 * 18 17 16 23 22 F 1.61002 * 90.00087 * 44.99705 * 18 17 16 24 23 C 1.38279 * 120.14038 * 359.97438 * 17 16 15 25 24 C 1.38118 * 120.06664 * 359.79397 * 24 17 16 26 25 C 1.52999 * 119.73904 * 30.90749 * 4 2 1 27 26 H 1.08995 * 117.50131 * 345.32104 * 5 4 2 28 27 H 1.09007 * 117.49347 * 130.33880 * 5 4 2 29 28 H 0.97000 * 120.00332 * 25.01104 * 10 8 6 30 29 H 0.97001 * 120.00327 * 355.37900 * 13 11 10 31 30 H 1.08006 * 120.03308 * 359.95812 * 15 14 13 32 31 H 1.08002 * 119.96580 * 179.97438 * 16 15 14 33 32 H 1.08003 * 119.96618 * 180.02562 * 24 17 16 34 33 H 1.08007 * 120.03237 * 180.02562 * 25 24 17 35 34 H 1.09005 * 113.02753 * 253.66364 * 26 4 2 36 35 H 1.09002 * 113.23965 * 23.08194 * 26 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 3.1756 -1.4800 0.9354 6 6 3.3423 -1.6622 -0.5746 7 1 4.0623 -1.0479 -1.1153 8 6 2.7378 -2.8950 -1.2494 9 1 2.7672 -2.8450 -2.3379 10 7 3.2749 -4.1559 -0.7319 11 6 3.2581 -5.2621 -1.5017 12 8 2.7975 -5.2133 -2.6260 13 7 3.7517 -6.4222 -1.0254 14 6 3.6469 -7.5921 -1.7862 15 6 3.4386 -8.8135 -1.1593 16 6 3.3351 -9.9662 -1.9130 17 6 3.4382 -9.9048 -3.2906 18 9 3.1820 -12.7637 -5.1500 19 9 2.3231 -10.6594 -5.3044 20 9 4.2794 -12.1760 -3.2450 21 9 4.5742 -10.9637 -5.1496 22 9 2.0283 -11.8717 -3.3998 23 6 3.6445 -8.6900 -3.9180 24 6 3.7441 -7.5330 -3.1702 25 6 1.3650 -2.5356 -0.6700 26 1 3.6000 -0.5818 1.3839 27 1 3.2057 -2.3752 1.5567 28 1 3.6425 -4.1948 0.1649 29 1 4.1796 -6.4463 -0.1553 30 1 3.3579 -8.8621 -0.0833 31 1 3.1736 -10.9165 -1.4259 32 1 3.7241 -8.6453 -4.9942 33 1 3.9049 -6.5844 -3.6609 34 1 0.9939 -3.2735 0.0413 35 1 0.6292 -2.2867 -1.4347 RHF calculation, no. of doubly occupied orbitals= 64 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