Wall clock time and date at job start Mon Jan 20 2020 12:22:18 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 1.17401 * 1 3 3 C 1.47203 * 179.97438 * 2 1 4 4 O 1.42898 * 109.47084 * 35.56227 * 3 2 1 5 5 C 1.42905 * 113.99746 * 180.02562 * 4 3 2 6 6 C 1.52998 * 109.47335 * 89.99591 * 5 4 3 7 7 C 1.50704 * 109.46873 * 209.99832 * 5 4 3 8 8 O 1.21274 * 119.99997 * 354.99641 * 7 5 4 9 9 N 1.34781 * 120.00041 * 174.99750 * 7 5 4 10 10 S 1.65591 * 119.99911 * 179.97438 * 9 7 5 11 11 O 1.42104 * 106.40408 * 66.46243 * 10 9 7 12 12 O 1.42097 * 106.40624 * 293.54324 * 10 9 7 13 13 C 1.76205 * 107.21837 * 180.02562 * 10 9 7 14 14 N 1.31670 * 119.71773 * 329.99953 * 13 10 9 15 15 C 1.31952 * 121.87942 * 179.97438 * 14 13 10 16 16 C 1.38311 * 121.09894 * 0.02562 * 15 14 13 17 17 C 1.38382 * 119.31143 * 0.28030 * 16 15 14 18 18 C 1.39618 * 119.72614 * 149.98111 * 13 10 9 19 19 C 1.43206 * 120.56490 * 0.02562 * 18 13 10 20 20 N 9.56156 * 123.10039 * 227.64861 * 3 1 2 21 21 H 4.38446 * 5.44396 * 180.02562 * 4 1 2 22 22 H 1.09000 * 109.47059 * 275.56035 * 3 2 1 23 23 H 1.09004 * 109.46979 * 155.55609 * 3 2 1 24 24 H 1.09001 * 109.47146 * 329.99144 * 5 4 3 25 25 H 1.08996 * 109.47121 * 299.99694 * 6 5 4 26 26 H 1.09004 * 109.46799 * 60.00161 * 6 5 4 27 27 H 1.09002 * 109.46962 * 180.02562 * 6 5 4 28 28 H 1.08000 * 119.45087 * 180.02562 * 15 14 13 29 29 H 1.08002 * 120.34071 * 179.97438 * 16 15 14 30 30 H 1.08004 * 120.85657 * 179.72251 * 17 16 15 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 1.1740 0.0000 0.0000 3 6 2.6460 0.0007 0.0000 4 8 3.1228 -1.0951 -0.7836 5 6 4.5475 -1.1866 -0.8487 6 6 5.0557 -2.0582 0.3014 7 6 4.9517 -1.8033 -2.1630 8 8 4.1036 -2.2150 -2.9259 9 7 6.2557 -1.8972 -2.4906 10 16 6.6998 -2.5754 -3.9345 11 8 6.2275 -1.7013 -4.9506 12 8 6.3394 -3.9480 -3.8610 13 6 8.4593 -2.5272 -4.0142 14 7 9.1142 -1.5624 -3.4027 15 6 10.4311 -1.4854 -3.4340 16 6 11.1855 -2.4224 -4.1165 17 6 10.5454 -3.4534 -4.7815 18 6 9.1475 -3.5126 -4.7247 19 6 8.4354 -4.5620 -5.3900 20 7 7.8663 5.3980 5.9195 21 1 -1.0498 -0.0001 -0.0003 22 1 3.0094 -0.0988 1.0228 23 1 3.0089 0.9364 -0.4253 24 1 4.9797 -0.1892 -0.7672 25 1 4.7634 -1.6121 1.2520 26 1 4.6235 -3.0556 0.2198 27 1 6.1424 -2.1275 0.2520 28 1 10.9282 -0.6772 -2.9181 29 1 12.2628 -2.3473 -4.1344 30 1 11.1097 -4.1961 -5.3259 RHF calculation, no. of doubly occupied orbitals= 52 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) 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