Wall clock time and date at job start Mon Jan 20 2020 12:00:49 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 C 2 2 C 1.50696 * 1 3 3 C 1.38238 * 119.99746 * 2 1 4 4 C 1.38235 * 120.00108 * 180.02562 * 3 2 1 5 5 C 1.38243 * 119.99617 * 0.02562 * 4 3 2 6 6 C 1.50706 * 119.99586 * 179.97438 * 5 4 3 7 7 C 1.52997 * 109.46859 * 239.99542 * 6 5 4 8 8 C 1.50704 * 109.46672 * 119.99980 * 6 5 4 9 9 O 1.21283 * 120.00218 * 359.97438 * 8 6 5 10 10 N 1.34780 * 119.99465 * 179.97438 * 8 6 5 11 11 S 1.65597 * 119.99688 * 179.97438 * 10 8 6 12 12 O 1.42102 * 104.28140 * 296.07294 * 11 10 8 13 13 O 1.42100 * 104.27519 * 63.93053 * 11 10 8 14 14 C 1.81397 * 104.44970 * 179.97438 * 11 10 8 15 15 C 1.52997 * 109.47300 * 179.97438 * 14 11 10 16 16 C 1.47198 * 109.47455 * 180.02562 * 15 14 11 17 17 N 9.87889 * 154.63962 * 350.11012 * 5 1 2 18 18 C 1.38233 * 120.00248 * 0.25361 * 5 4 3 19 19 C 1.38234 * 120.00172 * 179.97438 * 2 1 3 20 20 H 1.08998 * 109.47244 * 90.00349 * 1 2 3 21 21 H 1.09004 * 109.46985 * 210.00150 * 1 2 3 22 22 H 1.08995 * 109.47261 * 329.99927 * 1 2 3 23 23 H 1.08000 * 120.00578 * 359.97438 * 3 2 1 24 24 H 1.07999 * 120.00165 * 179.97438 * 4 3 2 25 25 H 1.08995 * 109.47415 * 0.02562 * 6 5 4 26 26 H 1.09002 * 109.46917 * 180.02562 * 7 6 5 27 27 H 1.08995 * 109.47505 * 300.00432 * 7 6 5 28 28 H 1.09001 * 109.47000 * 60.00919 * 7 6 5 29 29 H 1.09002 * 109.47223 * 300.00286 * 14 11 10 30 30 H 1.09001 * 109.46869 * 60.00506 * 14 11 10 31 31 H 1.09002 * 109.47228 * 300.00298 * 15 14 11 32 32 H 1.09002 * 109.47168 * 60.00124 * 15 14 11 33 33 H 1.08004 * 119.99934 * 179.72684 * 18 5 4 34 34 H 1.07999 * 120.00024 * 0.02562 * 19 2 1 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 1.5070 0.0000 0.0000 3 6 2.1981 1.1972 0.0000 4 6 3.5804 1.1973 -0.0005 5 6 4.2716 0.0001 -0.0016 6 6 5.7787 0.0002 -0.0028 7 6 6.2877 -0.7206 -1.2527 8 6 6.2819 -0.7108 1.2270 9 8 5.4944 -1.1717 2.0260 10 7 7.6072 -0.8344 1.4390 11 16 8.1603 -1.6150 2.7906 12 8 7.7079 -0.8096 3.8704 13 8 7.7058 -2.9522 2.6336 14 6 9.9672 -1.5370 2.6509 15 6 10.6024 -2.2327 3.8564 16 6 12.0687 -2.1689 3.7434 17 7 13.1989 -4.1681 0.7218 18 6 3.5805 -1.1971 -0.0074 19 6 2.1982 -1.1971 0.0005 20 1 -0.3633 -0.0001 -1.0276 21 1 -0.3633 -0.8900 0.5139 22 1 -0.3633 0.8899 0.5138 23 1 1.6581 2.1325 -0.0004 24 1 4.1204 2.1326 -0.0010 25 1 6.1420 1.0278 -0.0021 26 1 7.3777 -0.7209 -1.2533 27 1 5.9244 -1.7482 -1.2529 28 1 5.9238 -0.2063 -2.1422 29 1 10.2827 -2.0364 1.7348 30 1 10.2848 -0.4947 2.6245 31 1 10.2869 -1.7329 4.7723 32 1 10.2848 -3.2751 3.8834 33 1 4.1206 -2.1324 -0.0127 34 1 1.6582 -2.1324 0.0005 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