Wall clock time and date at job start Wed Jan 15 2020 13:14:36 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 1.21550 * 1 3 3 N 1.34779 * 119.99566 * 2 1 4 4 C 1.46494 * 120.00259 * 0.02562 * 3 2 1 5 5 C 1.53001 * 109.47049 * 174.96963 * 4 3 2 6 6 C 1.54321 * 109.88442 * 293.93962 * 5 4 3 7 7 C 1.55399 * 102.83216 * 218.48086 * 6 5 4 8 8 C 1.54922 * 101.66278 * 35.33814 * 7 6 5 9 9 N 1.47023 * 109.88432 * 175.97138 * 5 4 3 10 10 C 1.34782 * 125.65036 * 298.32834 * 9 5 4 11 11 O 1.21592 * 119.99947 * 4.72488 * 10 9 5 12 12 C 1.47511 * 119.99733 * 184.72837 * 10 9 5 13 13 N 1.31171 * 122.58498 * 359.71116 * 12 10 9 14 14 S 1.56196 * 108.93597 * 179.85263 * 13 12 10 15 15 N 1.69335 * 97.39882 * 0.35733 * 14 13 12 16 16 C 1.30924 * 106.30020 * 359.79088 * 15 14 13 17 17 O 1.35788 * 123.73568 * 180.02562 * 16 15 14 18 18 C 1.47857 * 120.00169 * 180.02562 * 2 1 3 19 19 C 1.39721 * 120.12330 * 180.02562 * 18 2 1 20 20 C 1.38073 * 120.22934 * 179.97438 * 19 18 2 21 21 C 1.38146 * 120.26575 * 359.97438 * 20 19 18 22 22 C 1.39597 * 119.89520 * 0.02562 * 21 20 19 23 23 C 1.38847 * 120.25603 * 359.97438 * 22 21 20 24 Xx 1.57053 * 106.90142 * 179.97438 * 22 21 20 25 24 O 1.42001 * 126.47833 * 180.02562 * 24 22 21 26 25 O 1.42094 * 107.04384 * 0.02562 * 24 22 21 27 26 C 1.42639 * 108.82380 * 359.97438 * 26 24 22 28 27 H 0.97004 * 119.99831 * 179.97438 * 3 2 1 29 28 H 1.09002 * 109.47378 * 294.96688 * 4 3 2 30 29 H 1.08995 * 109.47493 * 54.97098 * 4 3 2 31 30 H 1.09003 * 109.87641 * 54.95901 * 5 4 3 32 31 H 1.09001 * 110.71959 * 336.75700 * 6 5 4 33 32 H 1.09005 * 110.71879 * 100.02696 * 6 5 4 34 33 H 1.09001 * 110.89397 * 277.27109 * 7 6 5 35 34 H 1.09000 * 111.07150 * 153.48213 * 7 6 5 36 35 H 1.08996 * 110.36403 * 204.23291 * 8 7 6 37 36 H 1.09003 * 110.36207 * 81.91514 * 8 7 6 38 37 H 1.08000 * 119.89129 * 0.25500 * 19 18 2 39 38 H 1.07992 * 119.86381 * 179.97438 * 20 19 18 40 39 H 1.07999 * 120.19592 * 179.97438 * 23 22 21 41 40 H 0.96699 * 113.99740 * 179.97438 * 25 24 22 42 41 H 1.08988 * 109.50497 * 240.01586 * 27 26 24 43 42 H 1.09002 * 109.46442 * 119.96749 * 27 26 24 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 1.2155 0.0000 0.0000 3 7 1.8893 1.1673 0.0000 4 6 1.1568 2.4359 0.0006 5 6 2.1463 3.5961 0.1269 6 6 2.8324 3.5526 1.5085 7 6 2.9279 5.0550 1.8939 8 6 1.6147 5.6164 1.2935 9 7 1.4302 4.8766 0.0318 10 6 0.7227 5.3038 -1.0329 11 8 0.5662 4.5728 -1.9919 12 6 0.1384 6.6582 -1.0348 13 7 0.2710 7.4862 -0.0261 14 16 -0.4646 8.8215 -0.3663 15 7 -1.0269 8.3760 -1.9002 16 6 -0.6025 7.1548 -2.1068 17 8 -0.8554 6.4501 -3.2396 18 6 1.9548 -1.2805 -0.0006 19 6 3.3520 -1.2834 0.0000 20 6 4.0446 -2.4779 0.0000 21 6 3.3617 -3.6787 0.0000 22 6 1.9658 -3.6853 -0.0006 23 6 1.2605 -2.4892 -0.0006 24 8 0.1805 -5.6722 -0.0022 25 8 2.6987 -5.9780 -0.0002 26 6 3.8303 -5.1097 0.0002 27 1 2.8593 1.1673 0.0004 28 1 0.5991 2.5339 -0.9308 29 1 0.4646 2.4555 0.8423 30 1 2.8961 3.5312 -0.6616 31 1 2.2189 3.0088 2.2269 32 1 3.8247 3.1077 1.4325 33 1 3.7988 5.5202 1.4321 34 1 2.9479 5.1814 2.9764 35 1 1.7136 6.6838 1.0965 36 1 0.7791 5.4301 1.9683 37 1 3.8922 -0.3482 0.0050 38 1 5.1245 -2.4733 0.0000 39 1 0.1806 -2.4954 -0.0014 40 1 0.1105 -6.6366 -0.0028 41 1 4.4321 -5.2957 -0.8892 42 1 4.4305 -5.2956 0.8909 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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