Wall clock time and date at job start Mon Jan 20 2020 12:14:29 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 C 2 2 C 1.17403 * 1 3 3 C 1.47196 * 179.97438 * 2 1 4 4 C 1.53002 * 109.47019 * 112.97796 * 3 2 1 5 5 C 1.52996 * 109.46972 * 179.97438 * 4 3 2 6 6 C 1.53002 * 109.46969 * 179.97438 * 5 4 3 7 7 C 1.50696 * 109.47300 * 179.97438 * 6 5 4 8 8 O 1.21284 * 120.00109 * 0.02562 * 7 6 5 9 9 N 1.34777 * 120.00141 * 180.02562 * 7 6 5 10 10 S 1.65608 * 119.99860 * 180.02562 * 9 7 6 11 11 O 1.42096 * 106.40322 * 293.53447 * 10 9 7 12 12 O 1.42099 * 106.40241 * 66.45913 * 10 9 7 13 13 C 1.76206 * 107.21521 * 179.97438 * 10 9 7 14 14 C 1.37995 * 126.29635 * 270.02419 * 13 10 9 15 15 C 1.43200 * 126.40686 * 0.02562 * 14 13 10 16 16 N 9.70111 * 135.52900 * 261.34579 * 3 1 2 17 17 C 1.41271 * 107.19266 * 180.02562 * 14 13 10 18 18 N 1.30482 * 108.05063 * 359.97438 * 17 14 13 19 19 N 1.34425 * 126.29535 * 89.71458 * 13 10 9 20 20 C 1.46499 * 125.77095 * 359.96201 * 19 13 10 21 21 H 4.44651 * 5.63304 * 180.02562 * 4 1 2 22 22 H 1.08996 * 109.47703 * 352.97154 * 3 2 1 23 23 H 1.09000 * 109.46756 * 232.97343 * 3 2 1 24 24 H 1.08996 * 109.47407 * 59.99177 * 4 3 2 25 25 H 1.09000 * 109.46986 * 299.99406 * 4 3 2 26 26 H 1.09000 * 109.47380 * 60.00304 * 5 4 3 27 27 H 1.09000 * 109.47054 * 299.99700 * 5 4 3 28 28 H 1.09004 * 109.46930 * 59.99996 * 6 5 4 29 29 H 1.09000 * 109.47312 * 299.99939 * 6 5 4 30 30 H 1.08005 * 125.97630 * 179.97438 * 17 14 13 31 31 H 1.08999 * 109.47254 * 90.00075 * 20 19 13 32 32 H 1.09001 * 109.47100 * 209.99663 * 20 19 13 33 33 H 1.09003 * 109.47382 * 330.00018 * 20 19 13 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 1.1740 0.0000 0.0000 3 6 2.6460 0.0007 0.0000 4 6 3.1557 0.5640 -1.3281 5 6 4.6857 0.5653 -1.3278 6 6 5.1954 1.1281 -2.6561 7 6 6.7024 1.1299 -2.6557 8 8 7.3090 0.7209 -1.6884 9 7 7.3760 1.5861 -3.7302 10 16 9.0321 1.5875 -3.7299 11 8 9.4324 2.5260 -2.7409 12 8 9.4345 0.2248 -3.7164 13 6 9.5533 2.2442 -5.2797 14 6 9.7954 1.5245 -6.4320 15 6 9.6696 0.1069 -6.5909 16 7 9.5685 1.0250 6.7187 17 6 10.1907 2.4477 -7.4256 18 7 10.1828 3.6401 -6.8958 19 7 9.7826 3.5391 -5.5587 20 6 9.6405 4.6553 -4.6206 21 1 -1.0501 0.0001 0.0003 22 1 3.0099 -1.0190 0.1257 23 1 3.0090 0.6197 0.8205 24 1 2.7918 1.5837 -1.4538 25 1 2.7927 -0.0550 -2.1485 26 1 5.0499 -0.4543 -1.2020 27 1 5.0483 1.1845 -0.5074 28 1 4.8312 2.1477 -2.7824 29 1 4.8327 0.5085 -3.4763 30 1 10.4534 2.2084 -8.4455 31 1 10.5868 4.8193 -4.1051 32 1 9.3639 5.5567 -5.1676 33 1 8.8653 4.4206 -3.8911 RHF calculation, no. of doubly occupied orbitals= 53 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