Wall clock time and date at job start Wed Jan 15 2020 11:59:47 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 1.21594 * 1 3 3 N 1.34778 * 120.00187 * 2 1 4 4 C 1.46502 * 119.99768 * 0.02562 * 3 2 1 5 5 C 1.52998 * 109.47422 * 180.02562 * 4 3 2 6 6 C 1.52996 * 109.47399 * 179.97438 * 5 4 3 7 7 N 1.46503 * 109.46999 * 179.97438 * 6 5 4 8 8 C 1.34774 * 119.99803 * 179.97438 * 7 6 5 9 9 O 1.21555 * 120.00192 * 359.97438 * 8 7 6 10 10 C 1.47854 * 119.99973 * 180.02562 * 8 7 6 11 11 C 1.39716 * 120.12707 * 0.02562 * 10 8 7 12 12 C 1.38064 * 120.23140 * 180.02562 * 11 10 8 13 13 C 1.38138 * 120.27291 * 359.97438 * 12 11 10 14 14 C 1.39610 * 119.89063 * 359.97438 * 13 12 11 15 15 C 1.38839 * 120.25389 * 359.97331 * 14 13 12 16 Xx 1.57052 * 106.89761 * 179.97438 * 14 13 12 17 16 O 1.41999 * 126.47630 * 179.97438 * 16 14 13 18 17 O 1.42083 * 107.04977 * 0.22538 * 16 14 13 19 18 C 1.42650 * 108.82142 * 359.63279 * 18 16 14 20 19 C 1.47513 * 120.00145 * 179.97438 * 2 1 3 21 20 N 1.31173 * 122.57967 * 179.70868 * 20 2 1 22 21 S 1.56195 * 108.93689 * 179.89351 * 21 20 2 23 22 N 1.69344 * 97.39710 * 0.32543 * 22 21 20 24 23 C 1.30923 * 106.30006 * 359.81232 * 23 22 21 25 24 O 1.35789 * 123.74052 * 179.97438 * 24 23 22 26 25 H 0.96996 * 120.00612 * 179.97438 * 3 2 1 27 26 H 1.08997 * 109.47495 * 59.99890 * 4 3 2 28 27 H 1.09007 * 109.46912 * 299.99940 * 4 3 2 29 28 H 1.08997 * 109.47042 * 59.99408 * 5 4 3 30 29 H 1.08999 * 109.47009 * 300.00043 * 5 4 3 31 30 H 1.08997 * 109.47413 * 59.99750 * 6 5 4 32 31 H 1.08999 * 109.47170 * 300.00060 * 6 5 4 33 32 H 0.96992 * 120.00379 * 0.02562 * 7 6 5 34 33 H 1.08003 * 119.88619 * 359.97438 * 11 10 8 35 34 H 1.08004 * 119.86518 * 179.97438 * 12 11 10 36 35 H 1.08010 * 120.19241 * 180.02562 * 15 14 13 37 36 H 0.96700 * 114.00257 * 180.02562 * 17 16 14 38 37 H 1.09004 * 109.68514 * 240.27617 * 19 18 16 39 38 H 1.08991 * 109.27698 * 120.23395 * 19 18 16 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 1.2159 0.0000 0.0000 3 7 1.8899 1.1672 0.0000 4 6 1.1573 2.4359 0.0006 5 6 2.1515 3.5989 -0.0002 6 6 1.3865 4.9239 -0.0003 7 7 2.3385 6.0374 -0.0004 8 6 1.8893 7.3081 -0.0010 9 8 0.6942 7.5302 -0.0019 10 6 2.8500 8.4319 -0.0017 11 6 4.2242 8.1797 -0.0022 12 6 5.1233 9.2274 -0.0024 13 6 4.6714 10.5328 -0.0024 14 6 3.3000 10.7943 -0.0029 15 6 2.3883 9.7473 -0.0039 16 8 1.9080 13.0739 -0.0029 17 8 4.4395 12.9146 -0.0066 18 6 5.3935 11.8540 -0.0014 19 6 1.9535 -1.2775 0.0006 20 7 3.2639 -1.3365 -0.0050 21 16 3.7039 -2.8352 0.0003 22 7 2.1539 -3.5174 0.0010 23 6 1.3114 -2.5153 0.0010 24 8 -0.0383 -2.6647 0.0011 25 1 2.8598 1.1673 0.0004 26 1 0.5310 2.4935 0.8908 27 1 0.5303 2.4938 -0.8892 28 1 2.7775 3.5411 -0.8906 29 1 2.7788 3.5412 0.8893 30 1 0.7602 4.9819 0.8899 31 1 0.7595 4.9813 -0.8900 32 1 3.2921 5.8602 -0.0008 33 1 4.5845 7.1615 -0.0018 34 1 6.1843 9.0257 -0.0024 35 1 1.3275 9.9507 -0.0047 36 1 2.0153 14.0350 -0.0026 37 1 6.0182 11.9266 0.8889 38 1 6.0184 11.9278 -0.8913 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