Wall clock time and date at job start Wed Jan 15 2020 12:36:02 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 1.21518 * 1 3 3 N 1.34777 * 120.00177 * 2 1 4 4 C 1.46499 * 119.99964 * 359.97438 * 3 2 1 5 5 H 1.09001 * 112.84683 * 23.80888 * 4 3 2 6 6 C 1.53776 * 113.61508 * 155.00255 * 4 3 2 7 7 C 1.53782 * 87.08068 * 89.11505 * 6 4 3 8 8 H 1.08997 * 113.61995 * 270.80500 * 7 6 4 9 9 N 1.46506 * 113.61465 * 139.97902 * 7 6 4 10 10 C 1.34773 * 119.99968 * 156.52949 * 9 7 6 11 11 O 1.21588 * 120.00151 * 359.73123 * 10 9 7 12 12 C 1.47516 * 119.99824 * 180.02562 * 10 9 7 13 13 N 1.31174 * 122.57981 * 359.75274 * 12 10 9 14 14 S 1.56194 * 108.93839 * 179.97438 * 13 12 10 15 15 N 1.69347 * 97.39658 * 359.97438 * 14 13 12 16 16 C 1.30922 * 106.29868 * 359.75128 * 15 14 13 17 17 O 1.35792 * 123.74058 * 180.20269 * 16 15 14 18 18 C 1.53787 * 87.17091 * 25.39449 * 7 6 4 19 19 C 1.48097 * 119.99971 * 179.97438 * 2 1 3 20 20 C 1.39546 * 119.96871 * 180.02562 * 19 2 1 21 21 C 1.37950 * 119.91601 * 179.97438 * 20 19 2 22 22 C 1.39095 * 119.90340 * 359.97438 * 21 20 19 23 23 C 1.39434 * 120.34407 * 0.02562 * 22 21 20 24 24 C 1.37900 * 119.80339 * 359.72183 * 23 22 21 25 25 C 1.50550 * 107.92237 * 180.02562 * 23 22 21 26 26 O 1.42643 * 109.35011 * 0.02562 * 25 23 22 27 Xx 1.42087 * 108.79103 * 359.97438 * 26 25 23 28 27 O 1.42000 * 126.47535 * 180.02562 * 27 26 25 29 28 H 0.97001 * 120.00087 * 180.02562 * 3 2 1 30 29 H 1.09004 * 113.61653 * 334.57368 * 6 4 3 31 30 H 1.08994 * 113.61752 * 203.66826 * 6 4 3 32 31 H 0.96998 * 119.99507 * 336.53804 * 9 7 6 33 32 H 1.08994 * 113.61691 * 89.15748 * 18 7 6 34 33 H 1.09006 * 113.60850 * 220.06037 * 18 7 6 35 34 H 1.08006 * 120.04705 * 359.97438 * 20 19 2 36 35 H 1.07996 * 120.04406 * 179.97438 * 21 20 19 37 36 H 1.08003 * 120.01577 * 180.29679 * 24 23 22 38 37 H 1.09003 * 109.49844 * 119.98494 * 25 23 22 39 38 H 1.08997 * 109.50407 * 240.01277 * 25 23 22 40 39 H 0.96695 * 113.99990 * 359.97438 * 28 27 26 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 1.2152 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0006 5 1 0.1490 2.3430 0.4046 6 6 1.9543 3.6080 0.5949 7 6 2.4946 3.8579 -0.8231 8 1 3.4061 3.3038 -1.0471 9 7 2.5913 5.2774 -1.1725 10 6 3.4489 5.6783 -2.1317 11 8 4.1459 4.8626 -2.7037 12 6 3.5466 7.1077 -2.4832 13 7 2.8201 8.0301 -1.8984 14 16 3.1789 9.4216 -2.5106 15 7 4.3452 8.8807 -3.6128 16 6 4.4234 7.5831 -3.4578 17 8 5.2618 6.7875 -4.1706 18 6 1.2173 3.1803 -1.3468 19 6 1.9557 -1.2826 0.0006 20 6 3.3511 -1.2818 0.0011 21 6 4.0398 -2.4771 0.0022 22 6 3.3412 -3.6799 0.0033 23 6 1.9468 -3.6846 0.0027 24 6 1.2574 -2.4904 0.0069 25 6 1.4884 -5.1186 0.0048 26 8 2.6264 -5.9786 0.0072 27 8 5.1420 -5.6529 0.0074 28 1 2.8591 1.1672 -0.0004 29 1 2.7206 3.2984 1.3057 30 1 1.3275 4.4159 0.9720 31 1 2.0381 5.9286 -0.7134 32 1 0.3885 3.8711 -1.5015 33 1 1.3893 2.5258 -2.2014 34 1 3.8914 -0.3466 0.0007 35 1 5.1197 -2.4790 0.0022 36 1 0.1773 -2.4900 0.0114 37 1 0.8881 -5.3074 0.8948 38 1 0.8888 -5.3103 -0.8850 39 1 5.2196 -6.6168 0.0094 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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