Wall clock time and date at job start Tue Jan 14 2020 13:13:50 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 1.52999 * 1 3 3 C 1.53043 * 109.49793 * 2 1 4 4 C 1.53040 * 109.53796 * 181.31859 * 3 2 1 5 5 C 1.50696 * 109.49973 * 178.68388 * 4 3 2 6 6 O 1.21917 * 120.00317 * 150.00044 * 5 4 3 7 7 O 1.21925 * 119.99387 * 329.99342 * 5 4 3 8 8 C 1.53198 * 109.31192 * 298.63130 * 4 3 2 9 9 N 1.46927 * 108.77218 * 54.63565 * 8 4 3 10 10 C 1.34785 * 120.62703 * 126.41427 * 9 8 4 11 11 O 1.21580 * 119.99918 * 354.76207 * 10 9 8 12 12 N 1.34778 * 119.99800 * 174.75944 * 10 9 8 13 13 C 1.39945 * 119.99935 * 185.29933 * 12 10 9 14 14 C 1.38846 * 120.06930 * 33.37042 * 13 12 10 15 15 C 1.38128 * 119.92705 * 179.97438 * 14 13 12 16 16 C 1.38255 * 120.07199 * 0.02562 * 15 14 13 17 17 C 1.38299 * 120.14118 * 0.02562 * 16 15 14 18 Xx 1.81007 * 119.96635 * 179.97438 * 17 16 15 19 18 F 9.76813 * 104.56787 * 177.31133 * 2 1 3 20 19 F 1.61004 * 89.99703 * 314.99802 * 18 17 16 21 20 F 1.60997 * 89.99863 * 134.99812 * 18 17 16 22 21 F 1.61001 * 89.99857 * 44.99871 * 18 17 16 23 22 F 1.61001 * 89.99709 * 225.00125 * 18 17 16 24 23 C 1.38093 * 120.07003 * 359.69849 * 17 16 15 25 24 C 1.46927 * 118.74339 * 306.39008 * 9 8 4 26 25 H 1.08997 * 109.47288 * 300.16084 * 1 2 3 27 26 H 1.08997 * 109.47005 * 60.16743 * 1 2 3 28 27 H 1.09007 * 109.46987 * 180.16657 * 1 2 3 29 28 H 1.08997 * 109.49890 * 239.89883 * 2 1 3 30 29 H 1.08999 * 109.45452 * 301.33545 * 3 2 1 31 30 H 1.08994 * 109.45929 * 61.29880 * 3 2 1 32 31 H 1.09006 * 109.49894 * 58.61284 * 4 3 2 33 32 H 1.09001 * 109.58988 * 174.42054 * 8 4 3 34 33 H 1.08994 * 109.58865 * 294.84945 * 8 4 3 35 34 H 0.97004 * 120.00040 * 5.30048 * 12 10 9 36 35 H 1.07999 * 120.03461 * 359.95341 * 14 13 12 37 36 H 1.08001 * 119.96627 * 180.02562 * 15 14 13 38 37 H 1.08008 * 119.93032 * 179.97438 * 16 15 14 39 38 H 1.07997 * 120.03495 * 180.02562 * 24 17 16 40 39 H 1.08995 * 109.58622 * 293.82493 * 25 9 8 41 40 H 1.08995 * 109.59054 * 173.39746 * 25 9 8 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 2.0408 1.4427 0.0000 4 6 3.5708 1.4439 -0.0332 5 6 4.0722 2.8646 -0.0658 6 8 5.1485 3.1429 0.4347 7 8 3.4014 3.7357 -0.5928 8 6 4.1053 0.7418 1.2191 9 7 3.5046 -0.5964 1.3037 10 6 4.2812 -1.6912 1.4262 11 8 5.4913 -1.5873 1.3721 12 7 3.7162 -2.9012 1.6088 13 6 4.5214 -4.0207 1.8467 14 6 5.7071 -3.8866 2.5567 15 6 6.4994 -4.9937 2.7904 16 6 6.1132 -6.2342 2.3176 17 6 4.9333 -6.3709 1.6092 18 9 3.9869 -9.4437 0.4435 19 9 5.9327 -8.2607 0.4698 20 9 2.9327 -7.7334 1.5139 21 9 4.8118 -8.6531 2.4125 22 9 4.0536 -7.3411 -0.4287 23 6 4.1340 -5.2690 1.3772 24 6 2.0413 -0.7185 1.2527 25 1 -0.3634 0.5163 0.8885 26 1 -0.3633 0.5112 -0.8915 27 1 -0.3633 -1.0277 0.0030 28 1 1.8938 -0.5153 -0.8889 29 1 1.6581 1.9633 -0.8778 30 1 1.6968 1.9497 0.9014 31 1 3.9159 0.9157 -0.9221 32 1 5.1896 0.6520 1.1531 33 1 3.8376 1.3190 2.1041 34 1 2.7514 -2.9960 1.5753 35 1 6.0096 -2.9177 2.9256 36 1 7.4216 -4.8902 3.3429 37 1 6.7347 -7.0983 2.5013 38 1 3.2125 -5.3765 0.8242 39 1 1.6052 -0.2603 2.1403 40 1 1.7637 -1.7716 1.2088 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