Wall clock time and date at job start Wed Jan 15 2020 12:48:25 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 1.52994 * 1 3 3 C 1.53002 * 109.46985 * 2 1 4 4 N 1.46506 * 109.47035 * 174.99989 * 3 2 1 5 5 C 1.34777 * 119.99873 * 179.97438 * 4 3 2 6 6 O 1.21601 * 120.00027 * 0.02562 * 5 4 3 7 7 C 1.47506 * 120.00014 * 180.02562 * 5 4 3 8 8 N 1.31176 * 122.57989 * 359.70923 * 7 5 4 9 9 S 1.56192 * 108.93366 * 179.88906 * 8 7 5 10 10 N 1.69338 * 97.40300 * 0.33156 * 9 8 7 11 11 C 1.30926 * 106.29616 * 359.80405 * 10 9 8 12 12 O 1.35791 * 123.73402 * 179.97438 * 11 10 9 13 13 N 1.46499 * 109.47599 * 120.00227 * 2 1 3 14 14 C 1.34771 * 120.00093 * 84.99705 * 13 2 1 15 15 O 1.21557 * 120.00059 * 0.02562 * 14 13 2 16 16 C 1.47857 * 120.00130 * 180.02562 * 14 13 2 17 17 C 1.39722 * 120.12829 * 0.02562 * 16 14 13 18 18 C 1.38062 * 120.23363 * 179.97438 * 17 16 14 19 19 C 1.38143 * 120.27067 * 0.02570 * 18 17 16 20 20 C 1.39599 * 119.89307 * 359.97438 * 19 18 17 21 21 C 1.38851 * 120.25756 * 359.74663 * 20 19 18 22 Xx 1.57053 * 106.90351 * 179.97438 * 20 19 18 23 22 O 1.41995 * 126.48124 * 180.02562 * 22 20 19 24 23 O 1.42091 * 107.04326 * 0.02562 * 22 20 19 25 24 C 1.42644 * 108.82283 * 359.97438 * 24 22 20 26 25 H 1.08994 * 109.47401 * 59.99737 * 1 2 3 27 26 H 1.09001 * 109.47025 * 180.02562 * 1 2 3 28 27 H 1.09004 * 109.47054 * 299.99202 * 1 2 3 29 28 H 1.09000 * 109.47091 * 240.00041 * 2 1 3 30 29 H 1.09004 * 109.46930 * 55.00219 * 3 2 1 31 30 H 1.09000 * 109.47312 * 295.00163 * 3 2 1 32 31 H 0.96999 * 120.00080 * 0.02562 * 4 3 2 33 32 H 0.97004 * 119.99694 * 265.00664 * 13 2 1 34 33 H 1.07997 * 119.88285 * 359.95517 * 17 16 14 35 34 H 1.08000 * 119.86821 * 179.97438 * 18 17 16 36 35 H 1.08001 * 120.20234 * 180.27516 * 21 20 19 37 36 H 0.96696 * 113.99986 * 179.97438 * 23 22 20 38 37 H 1.09002 * 109.50168 * 240.01253 * 25 24 22 39 38 H 1.09004 * 109.46624 * 119.96733 * 25 24 22 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.1730 2.6118 0.1413 6 8 3.5683 3.6637 0.0608 7 6 5.6431 2.6136 0.2620 8 7 6.3454 1.5098 0.3577 9 16 7.8589 1.8798 0.4663 10 7 7.6774 3.5622 0.4017 11 6 6.3929 3.7891 0.2890 12 8 5.8508 5.0314 0.2082 13 7 2.0184 -0.6906 1.1961 14 6 2.1471 -2.0322 1.1943 15 8 1.8584 -2.6691 0.2000 16 6 2.6395 -2.7293 2.4017 17 6 2.9717 -1.9999 3.5462 18 6 3.4312 -2.6486 4.6749 19 6 3.5666 -4.0234 4.6814 20 6 3.2372 -4.7603 3.5425 21 6 2.7687 -4.1174 2.4044 22 8 3.3071 -7.3782 3.0166 23 8 3.9791 -6.3180 5.2208 24 6 4.0324 -4.9897 5.7380 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5137 0.8901 28 1 1.8933 -0.5138 -0.8900 29 1 1.6053 1.9815 0.8419 30 1 1.7515 1.9299 -0.9314 31 1 3.9824 0.6052 0.1843 32 1 2.2490 -0.1823 1.9894 33 1 2.8689 -0.9248 3.5477 34 1 3.6867 -2.0790 5.5562 35 1 2.5099 -4.6888 1.5253 36 1 3.5300 -8.2316 3.4129 37 1 5.0569 -4.7511 6.0234 38 1 3.3844 -4.9137 6.6113 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