Wall clock time and date at job start Wed Jan 15 2020 12:01:21 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 1.21598 * 1 3 3 N 1.34775 * 120.00238 * 2 1 4 4 C 1.46506 * 119.99877 * 359.97438 * 3 2 1 5 5 C 1.52997 * 109.46748 * 180.02562 * 4 3 2 6 6 C 1.53004 * 109.47000 * 180.02562 * 5 4 3 7 7 N 1.46499 * 109.47198 * 179.97438 * 6 5 4 8 8 C 1.34777 * 119.99665 * 180.27868 * 7 6 5 9 9 O 1.21513 * 120.00315 * 359.72062 * 8 7 6 10 10 C 1.48102 * 119.99592 * 179.72360 * 8 7 6 11 11 C 1.39551 * 119.96458 * 359.72207 * 10 8 7 12 12 C 1.37946 * 119.90803 * 179.78368 * 11 10 8 13 13 C 1.39101 * 119.90526 * 0.47006 * 12 11 10 14 14 C 1.39433 * 120.34515 * 359.78570 * 13 12 11 15 15 C 1.37899 * 119.80076 * 359.97438 * 14 13 12 16 16 C 1.50550 * 107.92144 * 179.97438 * 14 13 12 17 17 O 1.42647 * 109.34835 * 359.97438 * 16 14 13 18 Xx 1.42087 * 108.79107 * 0.02562 * 17 16 14 19 18 O 1.41998 * 126.47458 * 179.97438 * 18 17 16 20 19 C 1.47515 * 119.99623 * 179.97438 * 2 1 3 21 20 N 1.31166 * 122.57769 * 179.71211 * 20 2 1 22 21 S 1.56192 * 108.93745 * 179.89000 * 21 20 2 23 22 N 1.69340 * 97.39733 * 0.32606 * 22 21 20 24 23 C 1.30921 * 106.29793 * 359.81205 * 23 22 21 25 24 O 1.35797 * 123.73537 * 179.97438 * 24 23 22 26 25 H 0.96992 * 120.00150 * 180.02562 * 3 2 1 27 26 H 1.08995 * 109.46761 * 60.00339 * 4 3 2 28 27 H 1.09007 * 109.46829 * 300.00357 * 4 3 2 29 28 H 1.08995 * 109.47672 * 60.00334 * 5 4 3 30 29 H 1.09006 * 109.46819 * 299.99764 * 5 4 3 31 30 H 1.09009 * 109.46730 * 59.99606 * 6 5 4 32 31 H 1.08998 * 109.46846 * 300.00150 * 6 5 4 33 32 H 0.97001 * 119.99790 * 359.97438 * 7 6 5 34 33 H 1.07995 * 120.04474 * 0.02562 * 11 10 8 35 34 H 1.08000 * 120.04919 * 180.22795 * 12 11 10 36 35 H 1.08001 * 120.01613 * 179.97438 * 15 14 13 37 36 H 1.09000 * 109.49954 * 119.98158 * 16 14 13 38 37 H 1.08994 * 109.50035 * 240.00952 * 16 14 13 39 38 H 0.96699 * 114.00487 * 359.97438 * 19 18 17 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 1.2160 0.0000 0.0000 3 7 1.8899 1.1672 0.0000 4 6 1.1574 2.4359 -0.0006 5 6 2.1517 3.5988 -0.0011 6 6 1.3868 4.9239 -0.0010 7 7 2.3388 6.0373 -0.0009 8 6 1.8896 7.3080 0.0048 9 8 0.6949 7.5301 0.0048 10 6 2.8521 8.4336 0.0111 11 6 4.2239 8.1776 0.0170 12 6 5.1194 9.2269 0.0184 13 6 4.6523 10.5372 0.0238 14 6 3.2824 10.7968 0.0233 15 6 2.3863 9.7486 0.0170 16 6 3.0939 12.2904 0.0306 17 8 4.3700 12.9278 0.0360 18 8 6.7836 12.1476 0.0348 19 6 1.9535 -1.2776 0.0006 20 7 3.2638 -1.3367 -0.0050 21 16 3.7036 -2.8353 0.0004 22 7 2.1537 -3.5175 0.0011 23 6 1.3113 -2.5153 0.0010 24 8 -0.0385 -2.6647 0.0010 25 1 2.8598 1.1671 -0.0004 26 1 0.5305 2.4939 0.8892 27 1 0.5310 2.4934 -0.8908 28 1 2.7784 3.5407 -0.8910 29 1 2.7784 3.5413 0.8890 30 1 0.7604 4.9817 0.8892 31 1 0.7598 4.9814 -0.8908 32 1 3.2925 5.8600 -0.0005 33 1 4.5840 7.1595 0.0165 34 1 6.1815 9.0315 0.0192 35 1 1.3244 9.9457 0.0170 36 1 2.5400 12.5915 -0.8586 37 1 2.5377 12.5826 0.9212 38 1 7.0362 13.0810 0.0395 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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