Wall clock time and date at job start Mon Jan 13 2020 20:34:08 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 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 N 1.46493 * 109.47644 * 180.02562 * 5 4 2 7 7 S 1.65601 * 120.00332 * 165.00207 * 6 5 4 8 8 O 1.42098 * 106.40385 * 178.54247 * 7 6 5 9 9 O 1.42101 * 106.39996 * 311.46040 * 7 6 5 10 10 C 1.76198 * 107.21640 * 65.00046 * 7 6 5 11 11 C 1.38209 * 119.99994 * 270.27686 * 10 7 6 12 12 C 1.38265 * 119.99833 * 180.02562 * 11 10 7 13 13 C 1.38207 * 119.99827 * 359.97174 * 12 11 10 14 14 C 1.38255 * 120.00449 * 359.97438 * 13 12 11 15 Xx 1.80997 * 120.00389 * 179.97438 * 14 13 12 16 15 F 9.20971 * 103.37417 * 220.21494 * 4 1 2 17 16 F 1.61000 * 89.99990 * 314.99815 * 15 14 13 18 17 F 1.61001 * 90.00300 * 134.99611 * 15 14 13 19 18 F 1.61005 * 89.99989 * 44.99951 * 15 14 13 20 19 F 1.60999 * 90.00301 * 224.99925 * 15 14 13 21 20 C 1.38221 * 119.99892 * 359.81177 * 14 13 12 22 21 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 23 22 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 24 23 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 25 24 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 26 25 H 0.97005 * 119.99904 * 345.01077 * 6 5 4 27 26 H 1.08002 * 120.00120 * 359.97206 * 11 10 7 28 27 H 1.08001 * 119.99586 * 179.97438 * 12 11 10 29 28 H 1.08001 * 120.00139 * 179.97438 * 13 12 11 30 29 H 1.07997 * 119.99962 * 180.02562 * 21 14 13 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 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 7 1.7112 -3.7366 0.0188 7 16 0.9256 -5.1445 0.3973 8 8 1.8875 -6.1841 0.2828 9 8 0.1959 -4.8887 1.5896 10 6 -0.2692 -5.4308 -0.8656 11 6 -1.5463 -4.9179 -0.7378 12 6 -2.4840 -5.1430 -1.7286 13 6 -2.1441 -5.8804 -2.8470 14 6 -0.8663 -6.3925 -2.9754 15 9 -0.0252 -8.2139 -5.7465 16 9 -1.8035 -8.1758 -4.3206 17 9 0.9608 -6.5417 -4.5591 18 9 -1.1460 -6.2697 -5.3785 19 9 0.3033 -8.4478 -3.5011 20 6 0.0724 -6.1637 -1.9870 21 1 2.5995 -1.3670 -0.8835 22 1 2.5994 -1.3585 0.8964 23 1 0.3523 -2.4058 0.9022 24 1 0.3517 -2.4146 -0.8779 25 1 2.6564 -3.7520 -0.1984 26 1 -1.8120 -4.3420 0.1364 27 1 -3.4820 -4.7426 -1.6285 28 1 -2.8766 -6.0566 -3.6208 29 1 1.0707 -6.5634 -2.0875 RHF calculation, no. of doubly occupied orbitals= 58 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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