Wall clock time and date at job start Wed Jan 15 2020 12:20:12 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 5 5 N 1.46505 * 109.47119 * 65.00050 * 3 2 1 6 6 S 1.65602 * 120.00069 * 215.00042 * 5 3 2 7 7 O 1.42096 * 106.40509 * 178.54011 * 6 5 3 8 8 O 1.42105 * 106.39781 * 311.45817 * 6 5 3 9 9 C 1.76203 * 107.21797 * 64.99465 * 6 5 3 10 10 C 1.38234 * 120.00239 * 270.27592 * 9 6 5 11 11 C 1.38230 * 120.00007 * 180.02562 * 10 9 6 12 12 C 1.38241 * 120.00020 * 359.97418 * 11 10 9 13 Xx 1.81001 * 119.99951 * 179.97438 * 12 11 10 14 13 F 8.78770 * 38.46495 * 325.63706 * 2 1 3 15 14 F 1.60998 * 89.99896 * 135.00311 * 13 12 11 16 15 F 1.61003 * 90.00038 * 315.00000 * 13 12 11 17 16 F 1.60999 * 89.99830 * 225.00253 * 13 12 11 18 17 F 1.61003 * 89.99871 * 45.00114 * 13 12 11 19 18 C 1.38234 * 119.99916 * 359.95916 * 12 11 10 20 19 C 1.38238 * 120.00203 * 359.86046 * 19 12 11 21 20 C 1.50695 * 109.47112 * 184.99734 * 3 2 1 22 21 O 1.21921 * 120.00076 * 69.99979 * 21 3 2 23 22 O 1.21930 * 120.00138 * 250.00280 * 21 3 2 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 0.97003 * 120.00196 * 34.99768 * 5 3 2 30 29 H 1.08001 * 119.99599 * 359.97438 * 10 9 6 31 30 H 1.07996 * 120.00046 * 179.97438 * 11 10 9 32 31 H 1.07996 * 120.00172 * 180.02562 * 19 12 11 33 32 H 1.08001 * 120.00222 * 180.02562 * 20 19 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 1 1.6055 1.9815 -0.8417 5 7 1.6525 2.0975 1.2519 6 16 1.2558 3.7053 1.2568 7 8 0.8987 4.0263 2.5942 8 8 2.2877 4.3753 0.5457 9 6 -0.2090 3.8840 0.2940 10 6 -0.1184 4.1157 -1.0658 11 6 -1.2675 4.2565 -1.8210 12 6 -2.5074 4.1650 -1.2166 13 9 -5.3506 4.5123 -3.0853 14 9 -4.6561 3.0741 -1.4643 15 9 -3.3683 5.6261 -2.9465 16 9 -4.6334 5.3179 -1.0788 17 9 -3.3908 3.3822 -3.3320 18 6 -2.5981 3.9320 0.1430 19 6 -1.4489 3.7875 0.8976 20 6 3.5419 1.4443 -0.1238 21 8 4.0676 1.1128 -1.1727 22 8 4.2315 1.7771 0.8251 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6282 1.5894 2.0778 29 1 0.8503 4.1875 -1.5379 30 1 -1.1967 4.4379 -2.8833 31 1 -3.5667 3.8602 0.6151 32 1 -1.5197 3.6051 1.9597 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). 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