Wall clock time and date at job start Mon Jan 13 2020 19:07:38 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 C 1.52996 * 1 3 3 C 1.53001 * 109.46967 * 2 1 4 4 C 1.52995 * 109.47639 * 120.00264 * 2 1 3 5 5 C 1.53003 * 109.47377 * 175.55547 * 4 2 1 6 6 C 1.53001 * 109.46946 * 176.46157 * 5 4 2 7 7 C 1.50700 * 109.47156 * 292.51581 * 6 5 4 8 8 O 1.21924 * 119.99969 * 353.96024 * 7 6 5 9 9 O 1.21921 * 119.99928 * 173.96542 * 7 6 5 10 10 C 1.50701 * 109.47119 * 296.45924 * 5 4 2 11 11 O 1.21286 * 119.99897 * 330.37901 * 10 5 4 12 12 N 1.34774 * 120.00106 * 150.36949 * 10 5 4 13 13 C 1.46494 * 120.00039 * 184.57294 * 12 10 5 14 14 C 1.50701 * 109.47093 * 180.02562 * 13 12 10 15 15 C 1.38212 * 120.00069 * 270.27392 * 14 13 12 16 16 C 1.38256 * 119.99698 * 179.97438 * 15 14 13 17 17 C 1.38217 * 120.00620 * 359.97438 * 16 15 14 18 18 C 1.38256 * 119.99432 * 359.97438 * 17 16 15 19 Xx 1.81006 * 119.99822 * 179.97438 * 18 17 16 20 19 F 9.24218 * 146.58010 * 314.50503 * 5 1 2 21 20 F 1.60995 * 89.99890 * 315.00449 * 19 18 17 22 21 F 1.61000 * 89.99573 * 135.00207 * 19 18 17 23 22 F 1.61007 * 89.99754 * 45.00188 * 19 18 17 24 23 F 1.60995 * 89.99943 * 225.00219 * 19 18 17 25 24 C 1.38210 * 120.00297 * 359.81812 * 18 17 16 26 25 H 1.08994 * 109.47682 * 59.99726 * 1 2 3 27 26 H 1.08995 * 109.47026 * 180.02562 * 1 2 3 28 27 H 1.09010 * 109.46885 * 299.99689 * 1 2 3 29 28 H 1.09002 * 109.47098 * 240.00545 * 2 1 3 30 29 H 1.08996 * 109.47416 * 301.19557 * 3 2 1 31 30 H 1.08997 * 109.47289 * 61.19950 * 3 2 1 32 31 H 1.09007 * 109.47295 * 181.19843 * 3 2 1 33 32 H 1.09001 * 109.47423 * 295.55692 * 4 2 1 34 33 H 1.09004 * 109.47153 * 55.55500 * 4 2 1 35 34 H 1.08993 * 109.46793 * 56.46092 * 5 4 2 36 35 H 1.09002 * 109.47281 * 52.51585 * 6 5 4 37 36 H 1.09002 * 109.46995 * 172.51376 * 6 5 4 38 37 H 0.97005 * 119.99658 * 4.57041 * 12 10 5 39 38 H 1.08999 * 109.47238 * 300.00145 * 13 12 10 40 39 H 1.08996 * 109.47176 * 60.00600 * 13 12 10 41 40 H 1.07995 * 120.00274 * 359.97438 * 15 14 13 42 41 H 1.08005 * 119.99786 * 179.97438 * 16 15 14 43 42 H 1.07991 * 120.00461 * 179.97438 * 17 16 15 44 43 H 1.07996 * 120.00312 * 179.97438 * 25 18 17 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0401 -0.7213 1.2491 5 6 3.5660 -0.8188 1.1944 6 6 4.0825 -1.4607 2.4836 7 6 3.8372 -0.5288 3.6422 8 8 3.4009 0.5919 3.4413 9 8 4.0750 -0.8954 4.7804 10 6 3.9734 -1.6631 0.0146 11 8 3.2423 -2.5467 -0.3801 12 7 5.1501 -1.4363 -0.6022 13 6 5.5016 -2.1888 -1.8090 14 6 6.8580 -1.7498 -2.2974 15 6 6.9644 -0.7022 -3.1927 16 6 8.2088 -0.2992 -3.6403 17 6 9.3466 -0.9434 -3.1922 18 6 9.2402 -1.9907 -2.2958 19 9 12.0557 -3.5849 -1.1911 20 9 11.2973 -2.8799 -3.2155 21 9 10.1628 -2.7898 -0.2034 22 9 11.4471 -1.4114 -1.4821 23 9 10.0130 -4.2583 -1.9369 24 6 7.9965 -2.3908 -1.8450 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8901 28 1 1.8933 -0.5138 -0.8900 29 1 1.6592 1.9625 -0.8790 30 1 1.6943 1.9501 0.9005 31 1 3.1298 1.4427 -0.0215 32 1 1.7433 -0.1636 2.1374 33 1 1.6132 -1.7234 1.2898 34 1 3.9903 0.1798 1.0904 35 1 3.5589 -2.4010 2.6564 36 1 5.1517 -1.6519 2.3912 37 1 5.7643 -0.7748 -0.2469 38 1 5.5259 -3.2539 -1.5788 39 1 4.7580 -2.0012 -2.5835 40 1 6.0755 -0.1985 -3.5425 41 1 8.2920 0.5192 -4.3402 42 1 10.3186 -0.6289 -3.5422 43 1 7.9134 -3.2091 -1.1451 RHF calculation, no. of doubly occupied orbitals= 69 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