Wall clock time and date at job start Tue Jan 14 2020 12:40:54 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 1.21917 * 1 3 3 O 1.21924 * 119.99894 * 2 1 4 4 C 1.50700 * 120.00076 * 179.72703 * 2 1 3 5 5 H 1.08991 * 109.47060 * 19.99384 * 4 2 1 6 6 C 1.53000 * 109.46706 * 259.99683 * 4 2 1 7 7 C 1.53006 * 109.46856 * 179.97438 * 6 4 2 8 8 C 1.53002 * 109.46883 * 60.00298 * 7 6 4 9 9 C 1.53000 * 109.47131 * 299.99533 * 8 7 6 10 10 H 1.09000 * 109.47635 * 300.00764 * 9 8 7 11 11 N 1.46494 * 109.47445 * 180.02562 * 9 8 7 12 12 C 1.34776 * 119.99798 * 84.99946 * 11 9 8 13 13 O 1.21591 * 120.00093 * 0.02562 * 12 11 9 14 14 N 1.34779 * 120.00320 * 180.02562 * 12 11 9 15 15 C 1.39943 * 120.00144 * 175.37689 * 14 12 11 16 16 C 1.38872 * 120.06469 * 215.35703 * 15 14 12 17 17 C 1.38112 * 119.92482 * 179.97438 * 16 15 14 18 18 C 1.38280 * 120.07029 * 0.02562 * 17 16 15 19 Xx 1.81007 * 119.92675 * 179.97438 * 18 17 16 20 19 F 9.67595 * 150.31728 * 166.73543 * 11 1 2 21 20 F 1.61003 * 89.99828 * 135.00188 * 19 18 17 22 21 F 1.60997 * 90.00022 * 314.99933 * 19 18 17 23 22 F 1.61001 * 90.00041 * 224.99942 * 19 18 17 24 23 F 1.61001 * 89.99959 * 44.99942 * 19 18 17 25 24 C 1.38272 * 120.14298 * 359.97438 * 18 17 16 26 25 C 1.38110 * 120.07120 * 359.78347 * 25 18 17 27 26 C 1.53002 * 109.47160 * 139.99903 * 4 2 1 28 27 H 1.09000 * 109.47635 * 299.99438 * 6 4 2 29 28 H 1.09001 * 109.47402 * 60.00383 * 6 4 2 30 29 H 1.08999 * 109.46868 * 179.97438 * 7 6 4 31 30 H 1.08994 * 109.47130 * 300.00396 * 7 6 4 32 31 H 1.08994 * 109.47158 * 60.00115 * 8 7 6 33 32 H 1.09002 * 109.47202 * 180.02562 * 8 7 6 34 33 H 0.96992 * 120.00233 * 265.00690 * 11 9 8 35 34 H 0.96999 * 119.99388 * 355.37553 * 14 12 11 36 35 H 1.07997 * 120.03862 * 359.95575 * 16 15 14 37 36 H 1.07997 * 119.96674 * 179.97438 * 17 16 15 38 37 H 1.08006 * 119.96553 * 180.02562 * 25 18 17 39 38 H 1.07998 * 120.04307 * 180.02562 * 26 25 18 40 39 H 1.08999 * 109.47083 * 299.99506 * 27 4 2 41 40 H 1.08994 * 109.47158 * 60.00101 * 27 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 1 1.3181 -2.1042 -0.3413 6 6 2.4446 -1.6146 1.4283 7 6 3.2092 -2.9400 1.4348 8 6 4.4211 -2.8341 0.5069 9 6 3.9491 -2.5246 -0.9152 10 1 3.2941 -3.3235 -1.2627 11 7 5.1094 -2.4238 -1.8038 12 6 5.6324 -3.5356 -2.3578 13 8 5.1409 -4.6221 -2.1205 14 7 6.7003 -3.4431 -3.1750 15 6 7.3029 -4.6037 -3.6730 16 6 8.6790 -4.6504 -3.8539 17 6 9.2708 -5.7976 -4.3451 18 6 8.4946 -6.8986 -4.6572 19 9 9.9715 -9.7332 -5.8729 20 9 8.3809 -9.2923 -4.3025 21 9 10.1674 -7.5074 -6.3002 22 9 8.1281 -8.5122 -6.4265 23 9 10.4202 -8.2875 -4.1761 24 6 7.1242 -6.8553 -4.4781 25 6 6.5268 -5.7129 -3.9826 26 6 3.1847 -1.1987 -0.9215 27 1 3.0994 -0.8155 1.7760 28 1 1.5812 -1.6905 2.0893 29 1 3.5458 -3.1602 2.4478 30 1 2.5542 -3.7389 1.0873 31 1 5.0760 -2.0352 0.8544 32 1 4.9655 -3.7784 0.5111 33 1 5.5014 -1.5571 -1.9933 34 1 7.0510 -2.5719 -3.4178 35 1 9.2857 -3.7906 -3.6111 36 1 10.3409 -5.8345 -4.4865 37 1 6.5207 -7.7170 -4.7224 38 1 5.4565 -5.6797 -3.8425 39 1 2.8484 -0.9782 -1.9347 40 1 3.8393 -0.3995 -0.5739 RHF calculation, no. of doubly occupied orbitals= 68 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