Wall clock time and date at job start Mon Jan 13 2020 22:48:18 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 O 2 2 C 1.21928 * 1 3 3 O 1.21918 * 120.00183 * 2 1 4 4 C 1.50700 * 119.99231 * 179.72793 * 2 1 3 5 5 C 1.55682 * 119.16476 * 8.49250 * 4 2 1 6 6 C 1.55990 * 81.46092 * 161.36568 * 5 4 2 7 7 C 1.54881 * 119.93135 * 105.96873 * 4 2 1 8 8 C 1.56752 * 106.36906 * 58.27423 * 6 5 4 9 9 N 1.49817 * 117.54474 * 233.18180 * 4 2 1 10 10 S 1.65596 * 129.94815 * 1.07130 * 9 4 2 11 11 O 1.42100 * 106.40153 * 20.42948 * 10 9 4 12 12 O 1.42096 * 106.40588 * 153.35417 * 10 9 4 13 13 C 1.76206 * 107.21754 * 266.89576 * 10 9 4 14 14 C 1.38239 * 119.99507 * 270.26999 * 13 10 9 15 15 C 1.38229 * 119.99763 * 179.97438 * 14 13 10 16 16 C 1.38238 * 120.00063 * 359.97438 * 15 14 13 17 Xx 1.81001 * 120.00023 * 179.97438 * 16 15 14 18 17 F 9.22444 * 155.66667 * 355.15172 * 2 1 3 19 18 F 1.61000 * 90.00251 * 134.99650 * 17 16 15 20 19 F 1.61008 * 90.00136 * 314.99802 * 17 16 15 21 20 F 1.61005 * 90.00020 * 224.99793 * 17 16 15 22 21 F 1.60996 * 90.00093 * 44.99767 * 17 16 15 23 22 C 1.38235 * 120.00210 * 359.95363 * 16 15 14 24 23 C 1.38227 * 120.00464 * 89.99623 * 13 10 9 25 24 H 1.08997 * 114.53674 * 274.51241 * 5 4 2 26 25 H 1.09004 * 114.53695 * 48.22359 * 5 4 2 27 26 H 1.09003 * 120.20353 * 197.35646 * 6 5 4 28 27 H 1.08999 * 114.44681 * 312.47214 * 7 4 2 29 28 H 1.08994 * 114.45529 * 85.91462 * 7 4 2 30 29 H 1.09007 * 111.44505 * 76.32789 * 8 6 5 31 30 H 1.08996 * 111.44934 * 201.31161 * 8 6 5 32 31 H 1.08000 * 120.00264 * 359.97438 * 14 13 10 33 32 H 1.08004 * 120.00197 * 179.97438 * 15 14 13 34 33 H 1.07999 * 119.99901 * 180.02562 * 23 16 15 35 34 H 1.08006 * 119.99627 * 0.20812 * 24 13 10 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 6 1.1874 -2.6353 -0.1883 6 6 2.6155 -3.1562 -0.5382 7 6 2.6787 -1.7960 -1.2819 8 6 3.5086 -2.8750 0.7189 9 7 3.0084 -1.5022 1.0705 10 16 3.4691 -0.4988 2.3046 11 8 2.3984 0.4148 2.4999 12 8 3.9742 -1.3362 3.3355 13 6 4.8339 0.4516 1.7222 14 6 6.1237 -0.0170 1.8890 15 6 7.1943 0.7282 1.4317 16 6 6.9751 1.9418 0.8071 17 9 9.6243 3.7873 -0.3212 18 9 7.5986 3.1886 -1.1742 19 9 9.1557 2.6473 1.5919 20 9 7.7206 4.2465 0.8384 21 9 9.0335 1.5895 -0.4206 22 6 5.6853 2.4097 0.6390 23 6 4.6145 1.6629 1.0936 24 1 0.7660 -3.0502 0.7274 25 1 0.4895 -2.6307 -1.0256 26 1 2.7399 -4.0965 -1.0752 27 1 2.0644 -1.7444 -2.1808 28 1 3.6863 -1.4044 -1.4214 29 1 3.3132 -3.5933 1.5153 30 1 4.5668 -2.8510 0.4588 31 1 6.2949 -0.9654 2.3766 32 1 8.2020 0.3623 1.5623 33 1 5.5141 3.3577 0.1506 34 1 3.6067 2.0285 0.9623 RHF calculation, no. of doubly occupied orbitals= 65 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