Wall clock time and date at job start Tue Jan 14 2020 12:20:10 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 1.21915 * 1 3 3 O 1.21922 * 120.00595 * 2 1 4 4 C 1.50703 * 119.99556 * 179.72260 * 2 1 3 5 5 H 1.08999 * 109.50008 * 299.99838 * 4 2 1 6 6 C 1.53049 * 109.49499 * 179.97438 * 4 2 1 7 7 C 1.53041 * 109.53776 * 178.68611 * 6 4 2 8 8 C 1.53191 * 109.31263 * 61.36081 * 7 6 4 9 9 N 1.46924 * 108.77778 * 305.36623 * 8 7 6 10 10 C 1.34782 * 120.63174 * 233.60758 * 9 8 7 11 11 O 1.21585 * 119.99601 * 174.76290 * 10 9 8 12 12 N 1.34776 * 119.99937 * 354.76601 * 10 9 8 13 13 C 1.39943 * 120.00000 * 185.29595 * 12 10 9 14 14 C 1.38869 * 120.06880 * 33.36481 * 13 12 10 15 15 C 1.38107 * 119.93058 * 179.97438 * 14 13 12 16 16 C 1.38281 * 120.07170 * 359.97438 * 15 14 13 17 Xx 1.80998 * 119.93288 * 180.02562 * 16 15 14 18 17 F 9.67538 * 126.75572 * 165.98085 * 9 1 2 19 18 F 1.60999 * 89.99865 * 135.00188 * 17 16 15 20 19 F 1.60999 * 90.00135 * 315.00188 * 17 16 15 21 20 F 1.60999 * 90.00036 * 225.00165 * 17 16 15 22 21 F 1.60999 * 89.99963 * 45.00165 * 17 16 15 23 22 C 1.38281 * 120.13535 * 359.97438 * 16 15 14 24 23 C 1.38117 * 120.07431 * 359.78700 * 23 16 15 25 24 C 1.46930 * 118.76491 * 53.59115 * 9 8 7 26 25 H 1.08999 * 109.46006 * 298.69988 * 6 4 2 27 26 H 1.09000 * 109.46256 * 58.66209 * 6 4 2 28 27 H 1.08991 * 109.49594 * 181.31582 * 7 6 4 29 28 H 1.09005 * 109.49717 * 301.41374 * 7 6 4 30 29 H 1.09003 * 109.58602 * 65.15469 * 8 7 6 31 30 H 1.08998 * 109.58859 * 185.57833 * 8 7 6 32 31 H 0.96999 * 119.99622 * 5.29215 * 12 10 9 33 32 H 1.08003 * 120.03733 * 359.95691 * 14 13 12 34 33 H 1.08000 * 119.96718 * 179.97438 * 15 14 13 35 34 H 1.08002 * 119.96131 * 180.02562 * 23 16 15 36 35 H 1.07997 * 120.03814 * 180.02562 * 24 23 16 37 36 H 1.09004 * 109.58886 * 186.60526 * 25 9 8 38 37 H 1.09003 * 109.58964 * 66.17522 * 25 9 8 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 1.2191 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0063 5 1 1.7096 -1.8728 0.8989 6 6 3.4774 -1.0263 0.0043 7 6 4.2435 -2.3506 0.0438 8 6 3.9020 -3.1708 -1.2042 9 7 2.4427 -3.3200 -1.2873 10 6 1.8827 -4.5405 -1.4030 11 8 0.6730 -4.6594 -1.3751 12 7 2.6637 -5.6291 -1.5495 13 6 2.0827 -6.8811 -1.7805 14 6 0.9092 -6.9785 -2.5167 15 6 0.3386 -8.2156 -2.7434 16 6 0.9348 -9.3566 -2.2387 17 9 -0.4840 -12.4171 -2.8007 18 9 1.6311 -11.5785 -2.9069 19 9 -1.2628 -10.3736 -2.1706 20 9 0.4137 -11.3686 -0.9943 21 9 -0.0454 -10.5835 -4.0832 22 6 2.1040 -9.2631 -1.5062 23 6 2.6823 -8.0294 -1.2802 24 6 1.6049 -2.1139 -1.2417 25 1 3.7442 -0.4794 -0.9000 26 1 3.7374 -0.4301 0.8790 27 1 5.3146 -2.1506 0.0659 28 1 3.9586 -2.9092 0.9354 29 1 4.2677 -2.6547 -2.0919 30 1 4.3664 -4.1543 -1.1334 31 1 3.6285 -5.5448 -1.4948 32 1 0.4431 -6.0877 -2.9113 33 1 -0.5742 -8.2919 -3.3155 34 1 2.5674 -10.1562 -1.1137 35 1 3.5956 -7.9570 -0.7083 36 1 0.5541 -2.4003 -1.1960 37 1 1.7831 -1.5112 -2.1324 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). 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