Wall clock time and date at job start Mon Jan 13 2020 20:36:58 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 1.21555 * 1 3 3 N 1.34777 * 120.00243 * 2 1 4 4 C 1.46506 * 119.99520 * 354.91298 * 3 2 1 5 5 C 1.50694 * 115.55177 * 80.43618 * 4 3 2 6 6 N 1.32100 * 126.53915 * 236.44147 * 5 4 3 7 7 N 1.28941 * 107.64803 * 179.97438 * 6 5 4 8 8 N 1.28789 * 108.89059 * 0.02562 * 7 6 5 9 9 N 1.28944 * 108.88893 * 359.74848 * 8 7 6 10 10 C 1.53005 * 117.49451 * 226.14651 * 4 3 2 11 11 C 1.52998 * 117.49759 * 294.76542 * 4 3 2 12 12 C 1.47851 * 119.99963 * 179.72547 * 2 1 3 13 13 C 1.39578 * 120.14355 * 180.28048 * 12 2 1 14 14 C 1.37958 * 119.85146 * 179.97438 * 13 12 2 15 15 C 1.38354 * 120.14568 * 0.02562 * 14 13 12 16 Xx 1.81000 * 119.85521 * 180.02562 * 15 14 13 17 16 F 7.66773 * 120.00008 * 179.71111 * 2 1 3 18 17 F 1.60993 * 90.00121 * 134.99580 * 16 15 14 19 18 F 1.60999 * 89.99966 * 314.99835 * 16 15 14 20 19 F 1.60996 * 90.00251 * 225.00074 * 16 15 14 21 20 F 1.61004 * 89.99836 * 44.99841 * 16 15 14 22 21 C 1.38357 * 120.29267 * 359.97438 * 15 14 13 23 22 C 1.37958 * 120.14684 * 359.74673 * 22 15 14 24 23 H 0.96998 * 120.00194 * 174.90731 * 3 2 1 25 24 H 1.08994 * 117.49447 * 214.98195 * 10 4 3 26 25 H 1.09001 * 117.49671 * 359.97438 * 10 4 3 27 26 H 1.09006 * 117.49536 * 0.02562 * 11 4 3 28 27 H 1.08994 * 117.49948 * 145.02557 * 11 4 3 29 28 H 1.08001 * 120.07217 * 359.94748 * 13 12 2 30 29 H 1.08001 * 119.92586 * 179.97438 * 14 13 12 31 30 H 1.08008 * 119.92789 * 180.02562 * 22 15 14 32 31 H 1.07997 * 120.07623 * 180.02562 * 23 22 15 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 1.2156 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1612 2.4334 -0.1125 5 6 0.5400 2.9415 1.1629 6 7 -0.7344 3.2306 1.3562 7 7 -0.8638 3.6320 2.5748 8 7 0.2892 3.6030 3.1479 9 7 1.1651 3.1779 2.3025 10 6 1.6980 3.4717 -1.0999 11 6 0.4134 2.7045 -1.4194 12 6 1.9548 -1.2804 0.0061 13 6 3.3506 -1.2839 0.0121 14 6 4.0342 -2.4821 0.0183 15 6 3.3394 -3.6786 0.0182 16 9 5.0494 -6.6404 0.0335 17 9 3.2529 -5.8121 1.1622 18 9 5.2360 -4.6801 -1.1080 19 9 3.2642 -5.8185 -1.1147 20 9 5.2246 -4.6736 1.1688 21 6 1.9559 -3.6821 0.0123 22 6 1.2600 -2.4909 0.0118 23 1 2.8566 1.1688 0.0746 24 1 1.6020 4.5225 -0.8269 25 1 2.5931 3.2127 -1.6655 26 1 0.4628 1.9405 -2.1954 27 1 -0.5278 3.2507 -1.3567 28 1 3.8941 -0.3506 0.0113 29 1 5.1142 -2.4862 0.0225 30 1 1.4194 -4.6195 0.0126 31 1 0.1800 -2.4950 0.0077 RHF calculation, no. of doubly occupied orbitals= 60 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