Wall clock time and date at job start Mon Jan 20 2020 11:47:05 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 1.50703 * 1 3 3 C 1.38184 * 119.61425 * 2 1 4 4 C 1.38675 * 119.16116 * 180.02562 * 3 2 1 5 5 C 1.38631 * 118.41910 * 0.25514 * 4 3 2 6 6 C 1.50699 * 120.41659 * 179.74491 * 5 4 3 7 7 C 1.50708 * 109.46989 * 90.00208 * 6 5 4 8 8 O 1.21278 * 119.99537 * 359.97438 * 7 6 5 9 9 N 1.34779 * 119.99986 * 180.02562 * 7 6 5 10 10 S 1.65591 * 119.99947 * 179.97438 * 9 7 6 11 11 O 1.42103 * 104.28132 * 296.07348 * 10 9 7 12 12 O 1.42105 * 104.27843 * 63.92548 * 10 9 7 13 13 C 1.81403 * 104.45050 * 179.97438 * 10 9 7 14 14 C 1.52992 * 109.47094 * 180.02562 * 13 10 9 15 15 C 1.53006 * 109.47444 * 300.00103 * 14 13 10 16 16 C 1.53003 * 109.47179 * 60.00211 * 14 13 10 17 17 C 1.47202 * 109.47273 * 180.02562 * 14 13 10 18 18 N 9.87891 * 154.70178 * 85.08156 * 5 1 2 19 19 C 1.38221 * 119.16046 * 359.47670 * 5 4 3 20 20 N 1.31852 * 120.76598 * 0.53648 * 19 5 4 21 21 H 1.08997 * 109.47209 * 89.99764 * 1 2 3 22 22 H 1.08999 * 109.46514 * 209.99795 * 1 2 3 23 23 H 1.09001 * 109.46858 * 329.99652 * 1 2 3 24 24 H 1.07997 * 120.41962 * 0.02631 * 3 2 1 25 25 H 1.08002 * 120.78673 * 179.97438 * 4 3 2 26 26 H 1.09002 * 109.47164 * 209.99566 * 6 5 4 27 27 H 1.08994 * 109.47216 * 330.00259 * 6 5 4 28 28 H 1.08992 * 109.46995 * 300.00268 * 13 10 9 29 29 H 1.09002 * 109.46740 * 60.00229 * 13 10 9 30 30 H 1.08998 * 109.46687 * 60.00394 * 15 14 13 31 31 H 1.08998 * 109.47136 * 180.02562 * 15 14 13 32 32 H 1.09000 * 109.46798 * 299.99955 * 15 14 13 33 33 H 1.08999 * 109.47188 * 60.00098 * 16 14 13 34 34 H 1.09007 * 109.47012 * 179.97438 * 16 14 13 35 35 H 1.08993 * 109.47161 * 299.99703 * 16 14 13 36 36 H 1.08000 * 119.61806 * 180.27447 * 19 5 4 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 2.1899 1.2013 0.0000 4 6 3.5766 1.1904 -0.0005 5 6 4.2267 -0.0340 -0.0065 6 6 5.7323 -0.0985 -0.0131 7 6 6.2402 -0.1237 1.4056 8 8 5.4567 -0.0919 2.3307 9 7 7.5652 -0.1804 1.6460 10 16 8.1233 -0.2075 3.2048 11 8 7.7246 1.0464 3.7417 12 8 7.6197 -1.4253 3.7364 13 6 9.9280 -0.2845 3.0382 14 6 10.5676 -0.3153 4.4277 15 6 10.1799 0.9498 5.1959 16 6 10.0728 -1.5464 5.1897 17 6 12.0321 -0.3772 4.2925 18 7 13.1485 -0.4679 -4.2262 19 6 3.4765 -1.1949 -0.0006 20 7 2.1589 -1.1465 -0.0001 21 1 -0.3633 0.0000 -1.0276 22 1 -0.3632 -0.8900 0.5138 23 1 -0.3633 0.8900 0.5139 24 1 1.6504 2.1369 0.0004 25 1 4.1367 2.1138 -0.0010 26 1 6.0550 -1.0019 -0.5306 27 1 6.1311 0.7765 -0.5263 28 1 10.2042 -1.1860 2.4914 29 1 10.2804 0.5923 2.4950 30 1 9.0955 0.9960 5.2960 31 1 10.6360 0.9280 6.1856 32 1 10.5325 1.8268 4.6530 33 1 10.3491 -2.4477 4.6425 34 1 10.5289 -1.5686 6.1795 35 1 8.9885 -1.5002 5.2898 36 1 3.9753 -2.1528 -0.0007 RHF calculation, no. of doubly occupied orbitals= 54 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