Wall clock time and date at job start Mon Jan 20 2020 11:25:47 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 * 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 1.13595 * 1 3 3 C 1.43206 * 179.97438 * 2 1 4 4 C 1.39627 * 120.14794 * 187.29210 * 3 2 1 5 5 C 1.37949 * 119.84836 * 180.02562 * 4 3 2 6 6 C 1.38367 * 120.14698 * 0.02562 * 5 4 3 7 7 S 1.76198 * 119.84460 * 179.97438 * 6 5 4 8 8 O 1.42104 * 106.40286 * 336.46606 * 7 6 5 9 9 O 1.42098 * 106.40322 * 203.54120 * 7 6 5 10 10 N 1.65597 * 107.21750 * 90.00084 * 7 6 5 11 11 C 1.34782 * 120.00349 * 179.97438 * 10 7 6 12 12 O 1.21285 * 119.99747 * 0.02562 * 11 10 7 13 13 C 1.50699 * 120.00318 * 180.02562 * 11 10 7 14 14 C 1.52998 * 109.46861 * 179.97438 * 13 11 10 15 15 C 1.47196 * 115.56653 * 325.69012 * 14 13 11 16 16 N 9.71753 * 168.22722 * 139.28983 * 3 1 2 17 17 C 1.53000 * 117.49463 * 111.38053 * 14 13 11 18 18 C 1.52997 * 60.00347 * 107.48750 * 17 14 13 19 19 C 1.38361 * 120.30609 * 0.23344 * 6 5 4 20 20 C 1.37944 * 120.15197 * 359.48944 * 19 6 5 21 21 H 1.08005 * 120.08182 * 0.02562 * 4 3 2 22 22 H 1.07993 * 119.92549 * 180.02562 * 5 4 3 23 23 H 1.08997 * 109.46881 * 60.00145 * 13 11 10 24 24 H 1.09000 * 109.46995 * 300.00347 * 13 11 10 25 25 H 1.09002 * 117.49696 * 214.97963 * 17 14 13 26 26 H 1.09002 * 117.50343 * 359.97438 * 17 14 13 27 27 H 1.08999 * 117.49685 * 252.51237 * 18 17 14 28 28 H 1.08999 * 117.52022 * 107.47599 * 18 17 14 29 29 H 1.07998 * 119.92511 * 179.71716 * 19 6 5 30 30 H 1.07994 * 120.08056 * 180.25386 * 20 19 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 1.1359 0.0000 0.0000 3 6 2.5680 0.0006 0.0000 4 6 3.2687 1.1986 0.1533 5 6 4.6482 1.1921 0.1518 6 6 5.3374 0.0021 -0.0016 7 16 7.0994 0.0032 -0.0029 8 8 7.4996 1.3124 -0.3839 9 8 7.5008 -1.1668 -0.7024 10 7 7.5908 -0.1980 1.5656 11 6 8.9055 -0.2358 1.8604 12 8 9.7285 -0.1219 0.9769 13 6 9.3527 -0.4194 3.2877 14 6 10.8816 -0.4273 3.3460 15 6 11.5583 -1.0332 2.1877 16 7 12.0808 1.5059 -1.2932 17 6 11.5687 0.7594 4.0245 18 6 11.5353 -0.6039 4.7181 19 6 4.6493 -1.1879 -0.1593 20 6 3.2699 -1.1966 -0.1540 21 1 2.7320 2.1282 0.2727 22 1 5.1914 2.1179 0.2707 23 1 8.9700 -1.3660 3.6694 24 1 8.9697 0.3994 3.8967 25 1 12.5219 1.0916 3.6131 26 1 10.9317 1.5460 4.4289 27 1 10.8761 -0.7145 5.5791 28 1 12.4662 -1.1691 4.7630 29 1 5.1935 -2.1125 -0.2831 30 1 2.7341 -2.1266 -0.2731 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