Wall clock time and date at job start Wed Jan 15 2020 13:45:04 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= 0 * 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 O 2 2 C 1.22243 * 1 3 3 O 1.22243 * 120.00107 * 2 1 4 4 C 1.47962 * 120.00014 * 179.73177 * 2 1 3 5 5 C 1.39095 * 119.69439 * 180.26975 * 4 2 1 6 6 C 1.39517 * 118.94537 * 179.97438 * 5 4 2 7 7 N 1.39198 * 120.83080 * 180.02562 * 6 5 4 8 8 C 1.46492 * 119.99986 * 179.97438 * 7 6 5 9 9 C 1.50700 * 109.46886 * 180.02562 * 8 7 6 10 10 C 1.38212 * 120.00130 * 270.27345 * 9 8 7 11 11 C 1.38254 * 120.00096 * 180.02562 * 10 9 8 12 12 C 1.38213 * 120.00196 * 359.97438 * 11 10 9 13 13 C 1.38254 * 119.99908 * 359.97204 * 12 11 10 14 Xx 1.81004 * 120.00134 * 179.97438 * 13 12 11 15 14 F 9.18213 * 151.75174 * 74.22461 * 5 1 2 16 15 F 1.60999 * 89.99920 * 314.99969 * 14 13 12 17 16 F 1.61000 * 89.99882 * 135.00430 * 14 13 12 18 17 F 1.61001 * 89.99660 * 45.00288 * 14 13 12 19 18 F 1.61003 * 89.99855 * 225.00165 * 14 13 12 20 19 C 1.38213 * 120.00094 * 359.82282 * 13 12 11 21 20 C 1.39345 * 118.33879 * 359.97438 * 6 5 4 22 21 C 1.38363 * 119.27735 * 0.02562 * 21 6 5 23 22 N 1.31553 * 121.00421 * 359.71804 * 22 21 6 24 23 H 0.96999 * 119.08886 * 180.02562 * 23 22 21 25 24 H 1.07996 * 120.52460 * 359.97438 * 5 4 2 26 25 H 0.97001 * 119.99451 * 0.02562 * 7 6 5 27 26 H 1.09001 * 109.47595 * 300.00023 * 8 7 6 28 27 H 1.08995 * 109.47339 * 60.00627 * 8 7 6 29 28 H 1.08001 * 119.99985 * 359.97438 * 10 9 8 30 29 H 1.08000 * 120.00088 * 179.97438 * 11 10 9 31 30 H 1.07996 * 120.00355 * 179.97438 * 12 11 10 32 31 H 1.08000 * 120.00286 * 179.97438 * 20 13 12 33 32 H 1.08005 * 120.36417 * 179.97438 * 21 6 5 34 33 H 1.08000 * 119.49876 * 179.97438 * 22 21 6 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 1.2224 0.0000 0.0000 3 8 1.8337 1.0586 0.0000 4 6 1.9622 -1.2814 0.0060 5 6 3.3532 -1.2739 0.0117 6 6 4.0349 -2.4912 0.0178 7 7 5.4263 -2.5295 0.0241 8 6 6.1235 -3.8179 0.0311 9 6 7.6122 -3.5834 0.0377 10 6 8.2997 -3.4735 -1.1562 11 6 9.6655 -3.2589 -1.1502 12 6 10.3433 -3.1537 0.0497 13 6 9.6553 -3.2625 1.2440 14 9 11.3340 -3.0039 4.2098 15 9 11.6952 -4.0969 2.2494 16 9 9.3906 -2.1539 3.3816 17 9 11.3435 -1.8473 2.2517 18 9 9.7423 -4.4034 3.3792 19 6 8.2893 -3.4728 1.2381 20 6 3.2880 -3.6676 0.0186 21 6 1.9065 -3.5920 0.0127 22 7 1.2915 -2.4291 0.0120 23 1 0.3217 -2.4085 0.0082 24 1 3.8967 -0.3407 0.0113 25 1 5.9342 -1.7031 0.0247 26 1 5.8406 -4.3794 0.9215 27 1 5.8486 -4.3846 -0.8584 28 1 7.7702 -3.5562 -2.0939 29 1 10.2028 -3.1735 -2.0831 30 1 11.4102 -2.9865 0.0545 31 1 7.7520 -3.5581 2.1710 32 1 3.7822 -4.6280 0.0229 33 1 1.3241 -4.5015 0.0129 RHF calculation, no. of doubly occupied orbitals= 60 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