Wall clock time and date at job start Wed Jan 15 2020 13:04:57 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 N 1.46496 * 1 3 3 C 1.46507 * 119.99779 * 2 1 4 4 C 1.52995 * 109.47554 * 89.99388 * 3 2 1 5 5 N 1.46496 * 109.47249 * 180.02562 * 4 3 2 6 6 C 1.34784 * 119.99940 * 179.97438 * 5 4 3 7 7 O 1.21594 * 119.99941 * 0.02562 * 6 5 4 8 8 C 1.47507 * 119.99931 * 180.02562 * 6 5 4 9 9 N 1.31177 * 122.57799 * 359.71213 * 8 6 5 10 10 S 1.56196 * 108.93041 * 179.88855 * 9 8 6 11 11 N 1.69338 * 97.40150 * 0.32692 * 10 9 8 12 12 C 1.30915 * 106.29969 * 359.80809 * 11 10 9 13 13 O 1.35792 * 123.73882 * 179.97438 * 12 11 10 14 14 C 1.34769 * 120.00602 * 179.97438 * 2 1 3 15 15 O 1.21520 * 120.00546 * 186.95215 * 14 2 1 16 16 C 1.48100 * 119.99688 * 6.96100 * 14 2 1 17 17 C 1.39550 * 119.96650 * 20.39010 * 16 14 2 18 18 C 1.37946 * 119.90848 * 179.78700 * 17 16 14 19 19 C 1.39099 * 119.90582 * 0.46890 * 18 17 16 20 20 C 1.39433 * 120.34753 * 359.78554 * 19 18 17 21 21 C 1.37896 * 119.80040 * 359.97438 * 20 19 18 22 22 C 1.50543 * 107.92220 * 179.97438 * 20 19 18 23 23 O 1.42648 * 109.35265 * 0.02562 * 22 20 19 24 Xx 1.42093 * 108.78674 * 359.97438 * 23 22 20 25 24 O 1.42000 * 126.47382 * 179.97438 * 24 23 22 26 25 H 1.08997 * 109.46933 * 86.44400 * 1 2 3 27 26 H 1.09007 * 109.46907 * 206.43264 * 1 2 3 28 27 H 1.08994 * 109.47928 * 326.43880 * 1 2 3 29 28 H 1.09007 * 109.46586 * 329.99296 * 3 2 1 30 29 H 1.08992 * 109.47022 * 209.99877 * 3 2 1 31 30 H 1.09000 * 109.47120 * 300.00506 * 4 3 2 32 31 H 1.09004 * 109.46673 * 59.99834 * 4 3 2 33 32 H 0.96999 * 120.00273 * 0.02562 * 5 4 3 34 33 H 1.07992 * 120.04185 * 0.02562 * 17 16 14 35 34 H 1.07996 * 120.04210 * 180.23235 * 18 17 16 36 35 H 1.08001 * 120.02073 * 179.97438 * 21 20 19 37 36 H 1.09002 * 109.50351 * 119.98328 * 22 20 19 38 37 H 1.08997 * 109.50519 * 240.01461 * 22 20 19 39 38 H 0.96697 * 114.00058 * 0.02562 * 25 24 23 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 7 1.4650 0.0000 0.0000 3 6 2.1974 1.2688 0.0000 4 6 2.4523 1.7107 1.4424 5 7 3.1842 2.9797 1.4423 6 6 3.5205 3.5638 2.6096 7 8 3.2169 3.0371 3.6626 8 6 4.2570 4.8418 2.6095 9 7 4.6146 5.4509 1.5041 10 16 5.3683 6.7684 1.8725 11 7 5.2758 6.6092 3.5559 12 6 4.6318 5.4926 3.7845 13 8 4.3594 5.0201 5.0281 14 6 2.1389 -1.1671 0.0005 15 8 3.3474 -1.1709 0.1279 16 6 1.4067 -2.4450 -0.1544 17 6 0.1285 -2.4526 -0.7143 18 6 -0.5507 -3.6441 -0.8620 19 6 0.0365 -4.8336 -0.4435 20 6 1.3113 -4.8294 0.1213 21 6 1.9933 -3.6395 0.2650 22 6 1.6685 -6.2498 0.4693 23 8 0.5910 -7.1109 0.1056 24 8 -1.6950 -6.8037 -0.9500 25 1 -0.3633 0.0637 -1.0257 26 1 -0.3633 -0.9203 0.4575 27 1 -0.3635 0.8563 0.5681 28 1 1.6083 2.0284 -0.5140 29 1 3.1498 1.1385 -0.5138 30 1 1.4999 1.8409 1.9562 31 1 3.0414 0.9510 1.9563 32 1 3.4262 3.4000 0.6023 33 1 -0.3267 -1.5273 -1.0350 34 1 -1.5385 -3.6529 -1.2985 35 1 2.9807 -3.6320 0.7024 36 1 2.5670 -6.5426 -0.0740 37 1 1.8508 -6.3271 1.5411 38 1 -1.8075 -7.7610 -0.8726 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