Wall clock time and date at job start Wed Jan 15 2020 12:45:00 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 O 2 2 C 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.48142 * 127.83837 * 180.32017 * 10 2 1 12 11 C 1.54386 * 104.61759 * 140.42098 * 11 10 2 13 12 H 1.09002 * 117.61380 * 244.78559 * 12 11 10 14 13 C 1.54285 * 104.96201 * 23.86321 * 12 11 10 15 14 H 1.09002 * 121.82003 * 222.17784 * 14 12 11 16 15 C 1.48150 * 127.83344 * 0.02562 * 10 2 1 17 16 C 1.52999 * 118.12622 * 89.20424 * 12 11 10 18 17 H 1.09002 * 117.71168 * 14.74631 * 17 12 11 19 18 N 1.46498 * 117.67691 * 160.32856 * 17 12 11 20 19 C 1.34785 * 119.99932 * 223.25553 * 19 17 12 21 20 O 1.21595 * 119.99820 * 0.02562 * 20 19 17 22 21 C 1.47508 * 119.99615 * 180.02562 * 20 19 17 23 22 N 1.31168 * 122.58549 * 0.28610 * 22 20 19 24 23 S 1.56193 * 108.93929 * 179.97438 * 23 22 20 25 24 N 1.69343 * 97.39946 * 0.02562 * 24 23 22 26 25 C 1.30926 * 106.29403 * 359.74887 * 25 24 23 27 26 O 1.35788 * 123.73278 * 180.02562 * 26 25 24 28 27 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 29 28 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 30 29 H 1.09010 * 110.40440 * 259.19854 * 11 10 2 31 30 H 1.08995 * 110.41125 * 21.63220 * 11 10 2 32 31 H 1.08998 * 110.56321 * 338.50995 * 16 10 2 33 32 H 1.08994 * 110.05596 * 100.81237 * 16 10 2 34 33 H 0.96999 * 120.00385 * 43.25999 * 19 17 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 3.3544 -1.3690 0.0132 11 6 3.5788 -2.5608 0.9686 12 1 4.1306 -2.3730 1.8897 13 6 2.2428 -3.3323 0.9637 14 1 1.8064 -3.7318 1.8792 15 6 1.3280 -2.5392 0.0118 16 6 3.5531 -3.9725 0.3792 17 1 3.6242 -4.0709 -0.7041 18 7 4.1840 -5.0446 1.1530 19 6 4.9609 -5.9553 0.5335 20 8 5.1384 -5.8868 -0.6674 21 6 5.5957 -7.0351 1.3126 22 7 5.4343 -7.1601 2.6083 23 16 6.2421 -8.4023 3.1023 24 7 6.8720 -8.8644 1.5998 25 6 6.4095 -8.0046 0.7275 26 8 6.6970 -8.0474 -0.5989 27 1 2.5930 1.3630 0.8901 28 1 2.5930 1.3630 -0.8899 29 1 3.7097 -1.6126 -0.9882 30 1 3.8586 -0.4793 0.3904 31 1 0.3040 -2.5338 0.3853 32 1 1.3652 -2.9625 -0.9919 33 1 4.0427 -5.0991 2.1111 RHF calculation, no. of doubly occupied orbitals= 65 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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