Wall clock time and date at job start Mon Jan 13 2020 21:18:06 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 N 1.46498 * 1 3 3 C 1.46497 * 119.99839 * 2 1 4 4 C 1.50706 * 109.46920 * 90.00067 * 3 2 1 5 5 C 1.38204 * 120.00048 * 270.27492 * 4 3 2 6 6 C 1.38262 * 119.99925 * 179.97438 * 5 4 3 7 7 C 1.38215 * 119.99909 * 359.97438 * 6 5 4 8 8 C 1.38262 * 120.00053 * 359.97438 * 7 6 5 9 Xx 1.80998 * 119.99754 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05926 * 81.65102 * 2 1 3 11 10 F 1.60997 * 90.00118 * 314.99722 * 9 8 7 12 11 F 1.61000 * 89.99756 * 135.00042 * 9 8 7 13 12 F 1.60997 * 90.00351 * 45.00015 * 9 8 7 14 13 F 1.61010 * 89.99840 * 224.99992 * 9 8 7 15 14 C 1.38210 * 119.99984 * 359.81668 * 8 7 6 16 15 C 1.34771 * 120.00004 * 180.02562 * 2 1 3 17 16 O 1.21284 * 120.00091 * 185.32576 * 16 2 1 18 17 C 1.50702 * 120.00217 * 5.31887 * 16 2 1 19 18 C 1.50703 * 109.63548 * 44.15876 * 18 16 2 20 19 O 1.21922 * 119.99849 * 52.50183 * 19 18 16 21 20 O 1.21923 * 119.99835 * 232.49308 * 19 18 16 22 21 C 1.53023 * 109.64431 * 164.79369 * 18 16 2 23 22 C 1.50063 * 110.14828 * 70.24973 * 22 18 16 24 23 C 1.29445 * 124.07173 * 17.10690 * 23 22 18 25 24 C 1.50067 * 124.07940 * 359.58107 * 24 23 22 26 25 C 1.53022 * 110.15211 * 17.08637 * 25 24 23 27 26 H 1.09004 * 109.47471 * 88.57925 * 1 2 3 28 27 H 1.09004 * 109.46985 * 208.57971 * 1 2 3 29 28 H 1.09001 * 109.47299 * 328.58198 * 1 2 3 30 29 H 1.08997 * 109.47663 * 209.99672 * 3 2 1 31 30 H 1.08995 * 109.47856 * 330.00617 * 3 2 1 32 31 H 1.07999 * 120.00488 * 359.97438 * 5 4 3 33 32 H 1.07999 * 120.00298 * 179.97438 * 6 5 4 34 33 H 1.07998 * 120.00219 * 179.97438 * 7 6 5 35 34 H 1.07992 * 120.00230 * 180.02562 * 15 8 7 36 35 H 1.08998 * 109.35790 * 190.46359 * 22 18 16 37 36 H 1.09003 * 109.35555 * 310.04637 * 22 18 16 38 37 H 1.08000 * 117.96758 * 197.13525 * 23 22 18 39 38 H 1.08007 * 117.96035 * 179.54882 * 24 23 22 40 39 H 1.09000 * 109.35805 * 137.31105 * 25 24 23 41 40 H 1.08996 * 109.35901 * 256.89677 * 25 24 23 42 41 H 1.08995 * 109.64353 * 190.88169 * 26 25 24 43 42 H 1.09003 * 109.64230 * 70.24868 * 26 25 24 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 7 1.4650 0.0000 0.0000 3 6 2.1974 1.2687 0.0000 4 6 2.4486 1.7037 1.4209 5 6 1.5245 2.4969 2.0743 6 6 1.7547 2.8955 3.3781 7 6 2.9087 2.5004 4.0280 8 6 3.8326 1.7060 3.3746 9 9 6.6898 0.7311 4.9818 10 9 5.5471 2.6884 4.7759 11 9 5.1412 -0.3103 3.6752 12 9 4.4822 0.8248 5.5357 13 9 6.2063 1.5533 2.9155 14 6 3.6005 1.3039 2.0728 15 6 2.1388 -1.1671 -0.0005 16 8 3.3478 -1.1695 0.0970 17 6 1.3902 -2.4694 -0.1221 18 6 0.3381 -2.3505 -1.1944 19 8 0.6440 -1.9589 -2.3078 20 8 -0.8189 -2.6461 -0.9487 21 6 2.3669 -3.5931 -0.4758 22 6 3.2541 -3.8948 0.6962 23 6 3.0003 -3.5280 1.9114 24 6 1.7878 -2.7420 2.3165 25 6 0.7249 -2.8087 1.2177 26 1 -0.3634 0.0255 -1.0274 27 1 -0.3633 -0.9025 0.4916 28 1 -0.3634 0.8770 0.5357 29 1 3.1499 1.1385 -0.5137 30 1 1.6084 2.0284 -0.5137 31 1 0.6226 2.8054 1.5667 32 1 1.0328 3.5157 3.8886 33 1 3.0888 2.8120 5.0463 34 1 4.3219 0.6831 1.5626 35 1 1.8058 -4.4883 -0.7442 36 1 2.9797 -3.2857 -1.3232 37 1 4.1612 -4.4522 0.5146 38 1 3.7047 -3.8052 2.6817 39 1 1.3806 -3.1559 3.2390 40 1 2.0701 -1.7025 2.4831 41 1 -0.0651 -2.0877 1.4278 42 1 0.3056 -3.8140 1.1741 RHF calculation, no. of doubly occupied orbitals= 70 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