Wall clock time and date at job start Mon Jan 20 2020 12:20:29 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 N 2 2 C 1.13604 * 1 3 3 C 1.43193 * 179.97438 * 2 1 4 4 C 1.39915 * 120.93586 * 49.55727 * 3 2 1 5 5 C 1.38077 * 118.99647 * 179.97438 * 4 3 2 6 6 N 1.31842 * 120.90146 * 359.97438 * 5 4 3 7 7 C 1.31885 * 122.06881 * 0.02562 * 6 5 4 8 8 S 1.76196 * 119.54696 * 179.97438 * 7 6 5 9 9 O 1.42099 * 106.40326 * 336.46340 * 8 7 6 10 10 O 1.42100 * 106.40208 * 203.54241 * 8 7 6 11 11 N 1.65597 * 107.21618 * 90.00343 * 8 7 6 12 12 C 1.34784 * 119.99830 * 179.97438 * 11 8 7 13 13 O 1.21279 * 119.99925 * 359.97438 * 12 11 8 14 14 C 1.50700 * 119.99961 * 179.97438 * 12 11 8 15 15 C 1.52992 * 109.47257 * 180.02562 * 14 12 11 16 16 C 1.47202 * 115.54941 * 34.32893 * 15 14 12 17 17 N 9.29230 * 136.59989 * 36.13516 * 3 1 2 18 18 C 1.53000 * 117.50126 * 248.62292 * 15 14 12 19 19 C 1.52999 * 117.50242 * 179.97438 * 15 14 12 20 20 C 1.38033 * 120.90361 * 0.27551 * 7 6 5 21 21 H 1.08007 * 120.49811 * 0.02562 * 4 3 2 22 22 H 1.07993 * 119.55080 * 180.02562 * 5 4 3 23 23 H 1.09004 * 109.46932 * 300.00223 * 14 12 11 24 24 H 1.08997 * 109.47392 * 59.99562 * 14 12 11 25 25 H 1.09006 * 117.49305 * 359.97438 * 18 15 14 26 26 H 1.08991 * 117.50073 * 145.01843 * 18 15 14 27 27 H 1.08998 * 117.50442 * 214.97818 * 19 15 14 28 28 H 1.09004 * 117.49725 * 359.97438 * 19 15 14 29 29 H 1.08003 * 120.50332 * 179.70326 * 20 7 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 7 0.0000 0.0000 0.0000 2 6 1.1360 0.0000 0.0000 3 6 2.5680 0.0006 0.0000 4 6 3.2876 -0.7775 -0.9134 5 6 4.6676 -0.7462 -0.8781 6 7 5.3056 0.0031 -0.0009 7 6 4.6665 0.7514 0.8772 8 16 5.5863 1.7270 2.0203 9 8 6.8621 1.1123 2.1370 10 8 4.7302 1.9576 3.1308 11 7 5.8410 3.2020 1.3119 12 6 6.5264 4.1570 1.9714 13 8 6.9563 3.9361 3.0837 14 6 6.7587 5.4991 1.3266 15 6 7.5566 6.3914 2.2793 16 6 8.5495 5.6984 3.1164 17 7 9.3208 -5.1541 -3.7650 18 6 6.8367 7.5966 2.8879 19 6 7.8972 7.8054 1.8044 20 6 3.2870 0.7759 0.9170 21 1 2.7714 -1.3928 -1.6356 22 1 5.2319 -1.3430 -1.5793 23 1 7.3180 5.3653 0.4006 24 1 5.7994 5.9676 1.1070 25 1 5.7947 7.7538 2.6091 26 1 7.0981 7.8763 3.9084 27 1 8.8559 8.2226 2.1123 28 1 7.5531 8.0997 0.8128 29 1 2.7703 1.3873 1.6420 RHF calculation, no. of doubly occupied orbitals= 51 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET