Wall clock time and date at job start Mon Jan 13 2020 18:00:09 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 1.53002 * 1 3 3 C 1.52999 * 109.47210 * 2 1 4 4 C 1.53002 * 109.47210 * 179.97438 * 3 2 1 5 5 C 1.53000 * 109.46752 * 299.99495 * 3 2 1 6 6 C 1.50698 * 109.47344 * 300.00323 * 5 3 2 7 7 O 1.21922 * 120.00004 * 359.97438 * 6 5 3 8 8 O 1.21923 * 120.00005 * 180.02562 * 6 5 3 9 9 C 1.50701 * 109.47273 * 59.99422 * 3 2 1 10 10 O 1.21287 * 119.99930 * 239.99729 * 9 3 2 11 11 N 1.34774 * 119.99857 * 60.00814 * 9 3 2 12 12 C 1.39920 * 120.00174 * 175.36302 * 11 9 3 13 13 C 1.38851 * 120.06853 * 35.32752 * 12 11 9 14 14 C 1.38137 * 119.92702 * 180.02562 * 13 12 11 15 15 C 1.38263 * 120.07384 * 0.02562 * 14 13 12 16 16 C 1.38301 * 120.13847 * 359.97438 * 15 14 13 17 Xx 1.80994 * 119.96673 * 180.02562 * 16 15 14 18 17 F 9.48145 * 104.97826 * 69.25290 * 2 1 3 19 18 F 1.61009 * 89.99825 * 315.00118 * 17 16 15 20 19 F 1.60998 * 90.00469 * 134.99960 * 17 16 15 21 20 F 1.61004 * 90.00146 * 44.99917 * 17 16 15 22 21 F 1.60998 * 90.00139 * 224.99942 * 17 16 15 23 22 C 1.38100 * 120.06825 * 359.67754 * 16 15 14 24 23 H 1.09002 * 109.46781 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.47367 * 300.00409 * 1 2 3 26 25 H 1.09005 * 109.46692 * 60.00397 * 1 2 3 27 26 H 1.09005 * 109.46692 * 119.99603 * 2 1 3 28 27 H 1.09000 * 109.47367 * 239.99591 * 2 1 3 29 28 H 1.08997 * 109.46870 * 59.99580 * 4 3 2 30 29 H 1.09002 * 109.46781 * 179.97438 * 4 3 2 31 30 H 1.09005 * 109.46692 * 299.99603 * 4 3 2 32 31 H 1.09003 * 109.47189 * 60.00633 * 5 3 2 33 32 H 1.09002 * 109.47076 * 179.97438 * 5 3 2 34 33 H 0.97002 * 119.99736 * 355.35448 * 11 9 3 35 34 H 1.07995 * 120.04057 * 359.97438 * 13 12 11 36 35 H 1.08008 * 119.96664 * 179.97438 * 14 13 12 37 36 H 1.07993 * 119.92865 * 179.97438 * 15 14 13 38 37 H 1.07998 * 120.03207 * 179.97438 * 23 16 15 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 2.0400 1.4425 0.0000 4 6 3.5701 1.4425 0.0006 5 6 1.5301 2.1636 -1.2493 6 6 2.0324 1.4531 -2.4797 7 8 2.7337 0.4621 -2.3678 8 8 1.7383 1.8699 -3.5871 9 6 1.5376 2.1530 1.2304 10 8 0.8404 3.1391 1.1190 11 7 1.8632 1.6926 2.4545 12 6 1.4789 2.4059 3.5952 13 6 0.2638 3.0775 3.6192 14 6 -0.1125 3.7811 4.7468 15 6 0.7194 3.8177 5.8505 16 6 1.9303 3.1498 5.8297 17 9 3.9805 3.2446 8.5654 18 9 2.7654 4.7851 7.4097 19 9 3.2655 1.6152 7.1453 20 9 1.7514 2.9209 8.2347 21 9 4.2795 3.4793 6.3203 22 6 2.3091 2.4386 4.7082 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3634 0.5139 0.8899 25 1 -0.3633 0.5138 -0.8901 26 1 1.8933 -0.5138 0.8901 27 1 1.8934 -0.5139 -0.8899 28 1 3.9337 0.9285 -0.8891 29 1 3.9333 2.4702 0.0002 30 1 3.9330 0.9288 0.8910 31 1 0.4401 2.1637 -1.2494 32 1 1.8931 3.1914 -1.2492 33 1 2.3640 0.8668 2.5447 34 1 -0.3860 3.0504 2.7571 35 1 -1.0574 4.3041 4.7660 36 1 0.4230 4.3688 6.7306 37 1 3.2549 1.9176 4.6925 RHF calculation, no. of doubly occupied orbitals= 63 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