Wall clock time and date at job start Tue Jan 14 2020 12:23:25 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 1.21553 * 1 3 3 N 1.34777 * 119.99924 * 2 1 4 4 C 1.46499 * 120.00199 * 359.97438 * 3 2 1 5 5 C 1.52997 * 109.47551 * 180.02562 * 4 3 2 6 6 C 1.50694 * 109.47456 * 180.02562 * 5 4 3 7 7 N 1.31707 * 126.17990 * 0.27746 * 6 5 4 8 8 C 1.34336 * 105.81571 * 180.02562 * 7 6 5 9 9 O 1.21903 * 126.56293 * 180.02562 * 8 7 6 10 10 O 1.34140 * 106.86879 * 0.02562 * 8 7 6 11 11 N 1.21337 * 109.55041 * 359.70913 * 10 8 7 12 12 C 1.47850 * 120.00185 * 179.71954 * 2 1 3 13 13 C 1.39578 * 120.14632 * 180.27580 * 12 2 1 14 14 C 1.37947 * 119.85386 * 179.97438 * 13 12 2 15 15 C 1.38364 * 120.14398 * 0.02703 * 14 13 12 16 Xx 1.81003 * 119.84969 * 180.02562 * 15 14 13 17 16 F 7.66765 * 120.00072 * 179.70694 * 2 1 3 18 17 F 1.60998 * 89.99865 * 134.99886 * 16 15 14 19 18 F 1.60999 * 89.99964 * 314.99414 * 16 15 14 20 19 F 1.61007 * 89.99868 * 224.99560 * 16 15 14 21 20 F 1.60990 * 90.00271 * 44.99653 * 16 15 14 22 21 C 1.38359 * 120.29636 * 359.97438 * 15 14 13 23 22 C 1.37954 * 120.13894 * 359.74534 * 22 15 14 24 23 H 0.97001 * 119.99727 * 180.02562 * 3 2 1 25 24 H 1.08998 * 109.47134 * 300.00670 * 4 3 2 26 25 H 1.08997 * 109.46691 * 60.00285 * 4 3 2 27 26 H 1.09007 * 109.46479 * 300.00271 * 5 4 3 28 27 H 1.09003 * 109.47114 * 59.99483 * 5 4 3 29 28 H 1.07999 * 120.06746 * 359.96107 * 13 12 2 30 29 H 1.07997 * 119.92764 * 180.02562 * 14 13 12 31 30 H 1.07994 * 119.93113 * 180.02562 * 22 15 14 32 31 H 1.08005 * 120.07205 * 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 1.2155 0.0000 0.0000 3 7 1.8894 1.1672 0.0000 4 6 1.1569 2.4359 -0.0006 5 6 2.1511 3.5989 -0.0011 6 6 1.3976 4.9039 -0.0010 7 7 0.0882 5.0457 0.0045 8 6 -0.1366 6.3701 0.0016 9 8 -1.2235 6.9222 0.0053 10 8 1.0638 6.9688 -0.0063 11 7 1.9374 6.1267 -0.0023 12 6 1.9548 -1.2804 0.0063 13 6 3.3506 -1.2839 0.0121 14 6 4.0343 -2.4820 0.0185 15 6 3.3394 -3.6785 0.0185 16 9 5.0494 -6.6402 0.0340 17 9 3.2530 -5.8119 1.1628 18 9 5.2359 -4.6800 -1.1077 19 9 3.2641 -5.8186 -1.1140 20 9 5.2247 -4.6734 1.1691 21 6 1.9558 -3.6821 0.0127 22 6 1.2600 -2.4909 0.0122 23 1 2.8594 1.1672 -0.0004 24 1 0.5305 2.4934 -0.8907 25 1 0.5300 2.4938 0.8892 26 1 2.7778 3.5415 0.8890 27 1 2.7778 3.5407 -0.8910 28 1 3.8940 -0.3506 0.0114 29 1 5.1142 -2.4861 0.0234 30 1 1.4194 -4.6194 0.0132 31 1 0.1800 -2.4950 0.0081 RHF calculation, no. of doubly occupied orbitals= 61 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