Wall clock time and date at job start Wed Jan 15 2020 14:47:11 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 1.21596 * 1 3 3 N 1.34767 * 120.00215 * 2 1 4 4 C 1.46501 * 120.00481 * 0.02562 * 3 2 1 5 5 C 1.52999 * 109.47514 * 186.62045 * 4 3 2 6 6 C 1.53239 * 113.38248 * 161.85517 * 5 4 3 7 7 C 1.53499 * 83.42807 * 219.29631 * 6 5 4 8 8 N 1.47066 * 87.98635 * 25.89878 * 7 6 5 9 9 C 1.34775 * 136.05356 * 152.84402 * 8 7 6 10 10 O 1.21519 * 119.99814 * 185.14070 * 9 8 7 11 11 C 1.48098 * 120.00196 * 5.14552 * 9 8 7 12 12 C 1.39547 * 119.96567 * 7.09763 * 11 9 8 13 13 C 1.37946 * 119.91047 * 180.02562 * 12 11 9 14 14 C 1.39095 * 119.90551 * 0.02562 * 13 12 11 15 15 C 1.39426 * 120.34739 * 359.97438 * 14 13 12 16 16 C 1.37902 * 119.80219 * 359.97438 * 15 14 13 17 17 C 1.50548 * 107.92833 * 179.97438 * 15 14 13 18 18 O 1.42658 * 109.31056 * 0.02562 * 17 15 14 19 Xx 1.42001 * 108.83273 * 359.96803 * 18 17 15 20 19 O 1.42003 * 126.48111 * 180.02562 * 19 18 17 21 20 C 1.47511 * 119.99282 * 179.97438 * 2 1 3 22 21 N 1.31175 * 122.57512 * 180.02562 * 21 2 1 23 22 S 1.56198 * 108.93642 * 180.02562 * 22 21 2 24 23 N 1.69346 * 97.39821 * 0.02562 * 23 22 21 25 24 C 1.30925 * 106.29781 * 359.73013 * 24 23 22 26 25 O 1.35786 * 123.73879 * 180.22347 * 25 24 23 27 26 H 0.97000 * 120.00126 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.47170 * 66.61708 * 4 3 2 29 28 H 1.09006 * 109.46966 * 306.62014 * 4 3 2 30 29 H 1.08992 * 112.77982 * 292.56306 * 5 4 3 31 30 H 1.09001 * 114.32295 * 105.66238 * 6 5 4 32 31 H 1.08998 * 114.01592 * 332.90427 * 6 5 4 33 32 H 1.09008 * 113.46484 * 271.11855 * 7 6 5 34 33 H 1.08999 * 113.46981 * 140.68309 * 7 6 5 35 34 H 1.08000 * 120.04884 * 359.97438 * 12 11 9 36 35 H 1.08001 * 120.04469 * 179.97438 * 13 12 11 37 36 H 1.07995 * 120.01623 * 180.02562 * 16 15 14 38 37 H 1.08995 * 109.50461 * 119.98028 * 17 15 14 39 38 H 1.09000 * 109.50307 * 240.05854 * 17 15 14 40 39 H 0.96694 * 114.00395 * 0.02562 * 20 19 18 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 1.8898 1.1671 0.0000 4 6 1.1575 2.4359 0.0006 5 6 2.1434 3.5940 -0.1659 6 6 1.4781 4.8993 -0.6151 7 6 2.7404 5.0397 -1.4772 8 7 2.8586 3.5740 -1.4507 9 6 3.3855 2.6284 -2.2536 10 8 3.2370 1.4524 -1.9858 11 6 4.1454 3.0224 -3.4621 12 6 4.4431 4.3664 -3.6909 13 6 5.1506 4.7322 -4.8172 14 6 5.5647 3.7604 -5.7220 15 6 5.2691 2.4165 -5.4969 16 6 4.5629 2.0495 -4.3707 17 6 5.8423 1.6185 -6.6375 18 8 6.4883 2.5013 -7.5532 19 8 6.8730 5.0041 -7.6912 20 6 1.9534 -1.2776 0.0006 21 7 3.2638 -1.3367 0.0011 22 16 3.7036 -2.8355 0.0009 23 7 2.1536 -3.5176 -0.0006 24 6 1.3111 -2.5154 0.0050 25 8 -0.0385 -2.6647 0.0101 26 1 2.8598 1.1671 0.0004 27 1 0.6230 2.5465 0.9440 28 1 0.4446 2.4443 -0.8240 29 1 2.8007 3.7157 0.6950 30 1 1.3871 5.6501 0.1698 31 1 0.5607 4.7560 -1.1861 32 1 3.5584 5.5505 -0.9690 33 1 2.5446 5.4416 -2.4713 34 1 4.1194 5.1193 -2.9875 35 1 5.3818 5.7718 -4.9966 36 1 4.3324 1.0095 -4.1927 37 1 6.5664 0.9008 -6.2519 38 1 5.0400 1.0868 -7.1490 39 1 7.3405 4.8393 -8.5215 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