Wall clock time and date at job start Wed Jan 15 2020 09:21:20 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 1.46905 * 1 3 3 C 1.46900 * 110.99489 * 2 1 4 4 C 1.50703 * 109.47212 * 284.47769 * 3 2 1 5 5 C 1.38206 * 120.00300 * 270.28329 * 4 3 2 6 6 C 1.38260 * 120.00123 * 180.02562 * 5 4 3 7 7 C 1.38221 * 119.99473 * 359.96870 * 6 5 4 8 8 C 1.38247 * 120.00211 * 359.97438 * 7 6 5 9 Xx 1.80999 * 119.99910 * 179.97438 * 8 7 6 10 9 F 7.25794 * 58.81515 * 322.45979 * 2 1 3 11 10 F 1.60999 * 90.00203 * 315.00031 * 9 8 7 12 11 F 1.61003 * 90.00132 * 135.00005 * 9 8 7 13 12 F 1.61001 * 89.99986 * 45.00094 * 9 8 7 14 13 F 1.61000 * 90.00350 * 224.99979 * 9 8 7 15 14 C 1.38213 * 120.00018 * 359.81078 * 8 7 6 16 15 C 1.46896 * 110.99876 * 123.95020 * 2 1 3 17 16 C 1.54629 * 110.49077 * 306.95456 * 16 2 1 18 17 C 1.54479 * 101.76507 * 143.47589 * 17 16 2 19 18 N 1.46762 * 105.47379 * 334.58569 * 18 17 16 20 19 C 1.46508 * 124.34742 * 197.01481 * 19 18 17 21 20 C 1.50698 * 109.46894 * 89.99962 * 20 19 18 22 21 O 1.21918 * 120.00184 * 0.02562 * 21 20 19 23 22 O 1.21925 * 119.99893 * 179.97438 * 21 20 19 24 23 C 1.34414 * 111.30207 * 17.01613 * 19 18 17 25 24 O 1.21282 * 124.94225 * 179.61004 * 24 19 18 26 25 H 1.08998 * 109.47211 * 67.44800 * 1 2 3 27 26 H 1.09001 * 109.46756 * 187.44705 * 1 2 3 28 27 H 1.08996 * 109.47374 * 307.44335 * 1 2 3 29 28 H 1.08997 * 109.47535 * 44.48807 * 3 2 1 30 29 H 1.09001 * 109.46854 * 164.48568 * 3 2 1 31 30 H 1.08002 * 120.00155 * 359.96848 * 5 4 3 32 31 H 1.07993 * 120.00160 * 179.97438 * 6 5 4 33 32 H 1.08001 * 119.99048 * 179.97438 * 7 6 5 34 33 H 1.08006 * 119.99836 * 179.97438 * 15 8 7 35 34 H 1.09004 * 110.43184 * 184.27158 * 16 2 1 36 35 H 1.09002 * 110.96860 * 261.59481 * 17 16 2 37 36 H 1.09000 * 110.96858 * 25.35942 * 17 16 2 38 37 H 1.09008 * 110.24580 * 93.58705 * 18 17 16 39 38 H 1.09003 * 110.24574 * 215.58340 * 18 17 16 40 39 H 1.08999 * 109.46546 * 210.00183 * 20 19 18 41 40 H 1.09000 * 109.46734 * 329.99996 * 20 19 18 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 1.4690 0.0000 0.0000 3 6 1.9954 1.3715 0.0000 4 6 1.8437 1.9678 -1.3757 5 6 2.8536 1.8210 -2.3077 6 6 2.7147 2.3685 -3.5697 7 6 1.5654 3.0621 -3.8993 8 6 0.5548 3.2079 -2.9673 9 9 -2.2891 4.9234 -3.7834 10 9 -0.0572 5.2739 -4.0743 11 9 -1.8426 2.9596 -2.7233 12 9 -1.0132 3.3424 -4.8090 13 9 -0.8866 4.8911 -1.9887 14 6 0.6918 2.6567 -1.7073 15 6 1.9954 -0.7659 1.1376 16 6 1.3765 -0.2622 2.4621 17 6 1.2256 -1.5768 3.2592 18 7 1.1276 -2.6377 2.2499 19 6 0.6246 -3.9878 2.5159 20 6 -0.8643 -4.0235 2.2859 21 8 -1.4508 -3.0149 1.9322 22 8 -1.4822 -5.0612 2.4527 23 6 1.5586 -2.2116 1.0501 24 8 1.5920 -2.8877 0.0438 25 1 -0.3633 0.3941 -0.9491 26 1 -0.3633 -1.0190 0.1332 27 1 -0.3634 0.6248 0.8159 28 1 1.4411 1.9734 0.7201 29 1 3.0500 1.3559 0.2749 30 1 3.7518 1.2794 -2.0500 31 1 3.5040 2.2542 -4.2978 32 1 1.4572 3.4901 -4.8849 33 1 -0.0976 2.7710 -0.9791 34 1 3.0828 -0.6973 1.1720 35 1 2.0507 0.4271 2.9704 36 1 0.4057 0.2016 2.2874 37 1 2.0991 -1.7370 3.8913 38 1 0.3204 -1.5484 3.8658 39 1 1.1129 -4.6958 1.8462 40 1 0.8392 -4.2583 3.5498 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