Wall clock time and date at job start Wed Jan 15 2020 13:38:17 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 1.21513 * 1 3 3 N 1.34777 * 120.00315 * 2 1 4 4 C 1.46499 * 119.99665 * 359.72062 * 3 2 1 5 5 C 1.53957 * 113.74240 * 251.95157 * 4 3 2 6 6 N 1.47577 * 86.11716 * 222.04803 * 5 4 3 7 7 C 1.34775 * 134.49244 * 204.64205 * 6 5 4 8 8 O 1.21596 * 119.99867 * 180.02562 * 7 6 5 9 9 C 1.47513 * 120.00032 * 359.97438 * 7 6 5 10 10 N 1.31167 * 122.57706 * 359.71099 * 9 7 6 11 11 S 1.56199 * 108.93540 * 179.88963 * 10 9 7 12 12 N 1.69338 * 97.39730 * 0.32649 * 11 10 9 13 13 C 1.30924 * 106.29998 * 359.80786 * 12 11 10 14 14 O 1.35788 * 123.73751 * 180.02562 * 13 12 11 15 15 C 1.47585 * 91.01714 * 24.63782 * 6 5 4 16 16 C 1.48102 * 120.00093 * 179.97438 * 2 1 3 17 17 C 1.39551 * 119.96458 * 179.72505 * 16 2 1 18 18 C 1.37946 * 119.90803 * 179.78368 * 17 16 2 19 19 C 1.39101 * 119.90526 * 0.47006 * 18 17 16 20 20 C 1.39433 * 120.34515 * 359.78570 * 19 18 17 21 21 C 1.37899 * 119.80076 * 359.97438 * 20 19 18 22 22 C 1.50550 * 107.92144 * 179.97438 * 20 19 18 23 23 O 1.42647 * 109.34835 * 359.97438 * 22 20 19 24 Xx 1.42087 * 108.79107 * 0.02562 * 23 22 20 25 24 O 1.41998 * 126.47458 * 179.97438 * 24 23 22 26 25 H 0.97001 * 120.00485 * 180.02562 * 3 2 1 27 26 H 1.08997 * 112.94873 * 23.68292 * 4 3 2 28 27 H 1.08996 * 113.76642 * 336.35276 * 5 4 3 29 28 H 1.09000 * 113.76407 * 107.74931 * 5 4 3 30 29 H 1.08995 * 113.77228 * 221.05600 * 15 6 5 31 30 H 1.09002 * 113.76752 * 89.65678 * 15 6 5 32 31 H 1.07995 * 120.04474 * 0.02562 * 17 16 2 33 32 H 1.08000 * 120.04919 * 180.22795 * 18 17 16 34 33 H 1.08001 * 120.01613 * 179.97438 * 21 20 19 35 34 H 1.09000 * 109.49954 * 119.98158 * 22 20 19 36 35 H 1.08994 * 109.50035 * 240.00952 * 22 20 19 37 36 H 0.96699 * 114.00487 * 359.97438 * 25 24 23 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 1.2151 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0062 5 6 1.2304 3.1877 -1.3476 6 7 1.4161 4.4081 -0.5388 7 6 1.1873 5.7205 -0.7430 8 8 1.4458 6.5258 0.1306 9 6 0.6244 6.1800 -2.0267 10 7 0.3331 5.3566 -3.0053 11 16 -0.2415 6.1770 -4.2039 12 7 -0.1306 7.7096 -3.4922 13 6 0.3664 7.5238 -2.2953 14 8 0.6039 8.5284 -1.4131 15 6 1.9527 3.6141 0.5837 16 6 1.9557 -1.2826 0.0006 17 6 3.3512 -1.2817 -0.0052 18 6 4.0397 -2.4770 -0.0002 19 6 3.3411 -3.6798 0.0008 20 6 1.9468 -3.6846 0.0012 21 6 1.2574 -2.4903 0.0011 22 6 1.4884 -5.1186 0.0016 23 8 2.6266 -5.9786 0.0009 24 8 5.1421 -5.6527 0.0004 25 1 2.8591 1.1672 -0.0004 26 1 0.1464 2.3453 0.3929 27 1 2.0988 2.9245 -1.9515 28 1 0.2979 3.1722 -1.9118 29 1 1.5970 3.9391 1.5613 30 1 3.0333 3.4762 0.5471 31 1 3.8913 -0.3465 -0.0097 32 1 5.1197 -2.4790 -0.0009 33 1 0.1773 -2.4900 0.0010 34 1 0.8888 -5.3087 0.8918 35 1 0.8882 -5.3090 -0.8880 36 1 5.2199 -6.6166 0.0008 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 No. of singly occupied orbitals= 1 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