Wall clock time and date at job start Thu Jan 16 2020 19:53:23 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 C 1.52998 * 1 3 3 N 1.46498 * 112.94300 * 2 1 4 4 C 1.34785 * 119.99890 * 48.40629 * 3 2 1 5 5 O 1.21518 * 119.99867 * 359.97438 * 4 3 2 6 6 C 1.48101 * 119.99796 * 180.02562 * 4 3 2 7 7 C 1.39556 * 119.96662 * 359.97438 * 6 4 3 8 8 C 1.37938 * 119.91093 * 180.30419 * 7 6 4 9 9 C 1.39095 * 119.90575 * 359.44291 * 8 7 6 10 10 C 1.39434 * 120.34502 * 0.56166 * 9 8 7 11 11 C 1.37901 * 119.80399 * 359.71692 * 10 9 8 12 12 C 1.50548 * 107.92538 * 179.72180 * 10 9 8 13 13 O 1.42645 * 109.35045 * 359.97438 * 12 10 9 14 Xx 1.42083 * 108.78859 * 0.02562 * 13 12 10 15 14 O 1.42007 * 126.47602 * 179.97438 * 14 13 12 16 15 C 1.53944 * 113.83859 * 131.68443 * 2 1 3 17 16 N 1.47576 * 86.11968 * 137.96756 * 16 2 1 18 17 C 1.34776 * 134.49649 * 155.35716 * 17 16 2 19 18 O 1.21585 * 120.00463 * 180.02562 * 18 17 16 20 19 C 1.47514 * 119.99535 * 0.02562 * 18 17 16 21 20 N 1.31168 * 122.58398 * 0.02562 * 20 18 17 22 21 S 1.56193 * 108.94092 * 179.97438 * 21 20 18 23 22 N 1.69343 * 97.39499 * 0.02562 * 22 21 20 24 23 C 1.30923 * 106.29894 * 359.75136 * 23 22 21 25 24 O 1.35794 * 123.73773 * 180.20669 * 24 23 22 26 25 C 1.47579 * 91.01381 * 335.36166 * 17 16 2 27 26 H 1.09003 * 109.46879 * 69.66951 * 1 2 3 28 27 H 1.08998 * 109.47034 * 189.66477 * 1 2 3 29 28 H 1.08993 * 109.47438 * 309.67145 * 1 2 3 30 29 H 0.97001 * 120.00324 * 228.40585 * 3 2 1 31 30 H 1.08002 * 120.04216 * 0.02562 * 7 6 4 32 31 H 1.08004 * 120.04726 * 179.70008 * 8 7 6 33 32 H 1.07995 * 120.02210 * 180.02562 * 11 10 9 34 33 H 1.08997 * 109.50183 * 119.98479 * 12 10 9 35 34 H 1.08998 * 109.50219 * 240.05495 * 12 10 9 36 35 H 0.96698 * 113.99987 * 0.02562 * 15 14 13 37 36 H 1.09003 * 113.76805 * 252.26730 * 16 2 1 38 37 H 1.09004 * 113.76820 * 23.66007 * 16 2 1 39 38 H 1.09008 * 113.77095 * 270.33821 * 26 17 16 40 39 H 1.08998 * 113.77548 * 138.94296 * 26 17 16 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 6 1.5300 0.0000 0.0000 3 7 2.1011 1.3491 0.0000 4 6 1.6502 2.2718 0.8730 5 8 0.7696 1.9846 1.6597 6 6 2.2271 3.6358 0.8726 7 6 3.2379 3.9648 -0.0316 8 6 3.7788 5.2337 -0.0268 9 6 3.3072 6.1852 0.8715 10 6 2.2974 5.8601 1.7765 11 6 1.7598 4.5902 1.7765 12 6 2.0111 7.0810 2.6095 13 8 2.8633 8.1470 2.1944 14 8 4.6747 8.4396 0.4430 15 6 2.1522 -0.9364 1.0516 16 7 3.1121 -1.3180 -0.0023 17 6 4.3646 -1.8158 -0.0040 18 8 4.9286 -2.0394 -1.0576 19 6 5.0512 -2.0893 1.2727 20 7 4.4908 -1.8676 2.4377 21 16 5.4934 -2.2672 3.5668 22 7 6.7620 -2.7697 2.5639 23 6 6.3441 -2.6080 1.3338 24 8 7.0887 -2.9086 0.2387 25 6 2.1499 -0.9354 -1.0538 26 1 -0.3633 0.3571 -0.9637 27 1 -0.3633 -1.0131 0.1725 28 1 -0.3634 0.6560 0.7909 29 1 2.8037 1.5784 -0.6282 30 1 3.5993 3.2256 -0.7312 31 1 4.5646 5.4893 -0.7223 32 1 0.9773 4.3348 2.4755 33 1 0.9697 7.3750 2.4784 34 1 2.1963 6.8564 3.6599 35 1 4.7621 9.3512 0.7534 36 1 2.6076 -0.4124 1.8919 37 1 1.4939 -1.7482 1.3613 38 1 1.4910 -1.7470 -1.3628 39 1 2.6034 -0.4106 -1.8947 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