Wall clock time and date at job start Mon Jan 13 2020 21:01:22 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 1.53001 * 1 3 3 C 1.52996 * 109.47469 * 2 1 4 4 C 1.52999 * 109.46943 * 176.71718 * 3 2 1 5 5 C 1.53005 * 109.46822 * 296.71471 * 3 2 1 6 6 C 1.50695 * 109.47055 * 299.99889 * 5 3 2 7 7 O 1.21924 * 120.00281 * 0.02562 * 6 5 3 8 8 O 1.21929 * 119.99685 * 180.02562 * 6 5 3 9 9 N 1.46498 * 109.47098 * 56.71413 * 3 2 1 10 10 S 1.65599 * 119.99994 * 67.00004 * 9 3 2 11 11 O 1.42099 * 106.40082 * 182.50752 * 10 9 3 12 12 O 1.42104 * 106.40057 * 315.42593 * 10 9 3 13 13 C 1.76202 * 107.21884 * 68.96824 * 10 9 3 14 14 C 1.38233 * 119.99933 * 256.84714 * 13 10 9 15 15 C 1.38231 * 119.99891 * 179.97438 * 14 13 10 16 16 C 1.38235 * 120.00160 * 359.97438 * 15 14 13 17 Xx 1.80995 * 120.00033 * 179.97438 * 16 15 14 18 17 F 9.57244 * 147.08086 * 42.96352 * 2 1 3 19 18 F 1.61000 * 90.00227 * 134.99412 * 17 16 15 20 19 F 1.60996 * 90.00235 * 314.99521 * 17 16 15 21 20 F 1.61006 * 89.99849 * 224.99468 * 17 16 15 22 21 F 1.60996 * 90.00238 * 44.99451 * 17 16 15 23 22 C 1.38235 * 120.00048 * 359.94507 * 16 15 14 24 23 C 1.38235 * 119.99782 * 76.56842 * 13 10 9 25 24 H 1.09002 * 109.46650 * 300.00120 * 1 2 3 26 25 H 1.09000 * 109.47403 * 59.99714 * 1 2 3 27 26 H 1.08997 * 109.47471 * 180.02562 * 1 2 3 28 27 H 1.09007 * 109.47102 * 120.00501 * 2 1 3 29 28 H 1.09002 * 109.46650 * 239.99879 * 2 1 3 30 29 H 1.08994 * 109.47010 * 79.61288 * 4 3 2 31 30 H 1.09007 * 109.46730 * 199.60755 * 4 3 2 32 31 H 1.08997 * 109.46955 * 319.60424 * 4 3 2 33 32 H 1.09003 * 109.47187 * 60.00352 * 5 3 2 34 33 H 1.09003 * 109.46985 * 179.97438 * 5 3 2 35 34 H 0.97001 * 119.99796 * 246.99780 * 9 3 2 36 35 H 1.08000 * 120.00018 * 359.97438 * 14 13 10 37 36 H 1.08004 * 120.00036 * 179.97438 * 15 14 13 38 37 H 1.07993 * 120.00385 * 180.02562 * 23 16 15 39 38 H 1.08001 * 120.00241 * 0.21368 * 24 13 10 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 2.0401 1.4424 0.0000 4 6 3.5678 1.4431 0.0826 5 6 1.5987 2.1394 -1.2886 6 6 2.1664 1.4058 -2.4762 7 8 2.8594 0.4169 -2.3078 8 8 1.9327 1.8013 -3.6057 9 7 1.4882 2.1555 1.1546 10 16 1.9440 1.7267 2.6878 11 8 1.2005 2.5530 3.5732 12 8 1.9077 0.3070 2.7349 13 6 3.6339 2.1880 2.8779 14 6 4.6241 1.2255 2.8164 15 6 5.9499 1.5874 2.9649 16 6 6.2855 2.9119 3.1745 17 9 9.5655 3.8069 3.5455 18 9 7.7940 4.6298 2.3734 19 9 8.2490 2.1416 4.3659 20 9 7.6264 4.3166 4.6225 21 9 8.4165 2.4548 2.1169 22 6 5.2954 3.8747 3.2343 23 6 3.9698 3.5132 3.0827 24 1 -0.3633 0.5139 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3634 -1.0276 0.0005 27 1 1.8934 -0.5139 0.8900 28 1 1.8933 -0.5139 -0.8900 29 1 3.9851 1.2387 -0.9034 30 1 3.9126 2.4178 0.4281 31 1 3.8942 0.6734 0.7820 32 1 0.5103 2.1389 -1.3474 33 1 1.9617 3.1672 -1.2884 34 1 0.8559 2.8789 1.0210 35 1 4.3620 0.1907 2.6522 36 1 6.7236 0.8353 2.9173 37 1 5.5576 4.9095 3.3976 38 1 3.1962 4.2653 3.1297 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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