Wall clock time and date at job start Mon Jan 13 2020 19:19:28 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 1.54268 * 110.78436 * 270.38646 * 4 2 1 6 6 C 1.52333 * 112.58721 * 142.79934 * 5 4 2 7 7 C 1.54260 * 112.58730 * 0.02562 * 6 5 4 8 8 C 1.50704 * 110.78221 * 217.19810 * 7 6 5 9 9 O 1.21281 * 120.00069 * 34.99967 * 8 7 6 10 10 N 1.34776 * 119.99856 * 214.99477 * 8 7 6 11 11 C 1.46503 * 120.00145 * 180.02562 * 10 8 7 12 12 C 1.50702 * 109.47341 * 180.02562 * 11 10 8 13 13 C 1.38215 * 119.99836 * 270.27491 * 12 11 10 14 14 C 1.38256 * 119.99857 * 179.97438 * 13 12 11 15 15 C 1.38218 * 119.99914 * 359.97438 * 14 13 12 16 16 C 1.38253 * 120.00132 * 359.97438 * 15 14 13 17 Xx 1.81000 * 119.99889 * 179.97438 * 16 15 14 18 17 F 9.19553 * 165.55357 * 222.44616 * 7 1 2 19 18 F 1.60994 * 89.99874 * 314.99263 * 17 16 15 20 19 F 1.60998 * 90.00211 * 134.99586 * 17 16 15 21 20 F 1.60997 * 90.00289 * 44.99514 * 17 16 15 22 21 F 1.61006 * 89.99795 * 224.99389 * 17 16 15 23 22 C 1.38215 * 119.99837 * 359.80761 * 16 15 14 24 23 S 1.83952 * 102.58244 * 335.46743 * 7 6 5 25 24 H 1.08997 * 110.70495 * 146.86368 * 4 2 1 26 25 H 1.09005 * 108.86568 * 263.61754 * 5 4 2 27 26 H 1.08996 * 108.86902 * 21.98153 * 5 4 2 28 27 H 1.08998 * 108.86852 * 120.81721 * 6 5 4 29 28 H 1.08994 * 108.86696 * 239.17977 * 6 5 4 30 29 H 1.08995 * 110.78853 * 93.93626 * 7 6 5 31 30 H 0.96999 * 120.00279 * 0.02562 * 10 8 7 32 31 H 1.08997 * 109.47075 * 300.00165 * 11 10 8 33 32 H 1.08997 * 109.46873 * 60.00009 * 11 10 8 34 33 H 1.07999 * 119.99845 * 359.97438 * 13 12 11 35 34 H 1.08000 * 119.99866 * 179.97438 * 14 13 12 36 35 H 1.07998 * 119.99718 * 179.97438 * 15 14 13 37 36 H 1.08005 * 119.99490 * 180.02562 * 23 16 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 2.2381 -1.7771 1.4506 6 6 2.1285 -3.2890 1.6015 7 6 1.7785 -3.9930 0.2743 8 6 0.8461 -5.1525 0.5137 9 8 0.0044 -5.0841 1.3843 10 7 0.9475 -6.2655 -0.2396 11 6 0.0408 -7.3925 -0.0072 12 6 0.3615 -8.5029 -0.9743 13 6 -0.2624 -8.5475 -2.2068 14 6 0.0322 -9.5660 -3.0942 15 6 0.9509 -10.5392 -2.7490 16 6 1.5757 -10.4939 -1.5165 17 9 3.8475 -12.9033 -0.6656 18 9 1.7847 -12.9049 -1.6246 19 9 3.7719 -10.6328 -0.5037 20 9 3.4570 -11.6448 -2.5188 21 9 2.0996 -11.8929 0.3905 22 6 1.2846 -9.4733 -0.6312 23 16 0.9348 -2.6622 -0.6750 24 1 2.9049 -1.2144 -0.5516 25 1 3.2403 -1.4652 1.7449 26 1 1.5153 -1.3033 2.1147 27 1 3.0798 -3.6768 1.9656 28 1 1.3549 -3.5148 2.3354 29 1 2.6818 -4.3244 -0.2378 30 1 1.6209 -6.3203 -0.9356 31 1 0.1641 -7.7535 1.0138 32 1 -0.9888 -7.0669 -0.1557 33 1 -0.9799 -7.7868 -2.4767 34 1 -0.4556 -9.6011 -4.0572 35 1 1.1807 -11.3350 -3.4420 36 1 1.7730 -9.4378 0.3314 RHF calculation, no. of doubly occupied orbitals= 65 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