Wall clock time and date at job start Wed Jan 15 2020 09:24:00 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.33241 * 120.00384 * 124.99912 * 5 4 2 7 7 C 1.46700 * 120.00218 * 180.02562 * 6 5 4 8 8 O 1.22380 * 119.99834 * 0.02562 * 7 6 5 9 9 O 1.22374 * 120.00126 * 179.97438 * 7 6 5 10 10 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 11 11 C 1.50704 * 109.46950 * 294.99510 * 10 2 1 12 12 C 1.38206 * 120.00403 * 270.27393 * 11 10 2 13 13 C 1.38249 * 120.00218 * 180.02562 * 12 11 10 14 14 C 1.38216 * 120.00147 * 359.97438 * 13 12 11 15 15 C 1.38253 * 119.99684 * 359.97438 * 14 13 12 16 Xx 1.81004 * 119.99949 * 179.97438 * 15 14 13 17 16 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 18 17 F 1.61005 * 89.99591 * 314.99947 * 16 15 14 19 18 F 1.60992 * 90.00258 * 134.99984 * 16 15 14 20 19 F 1.60993 * 89.99957 * 44.99685 * 16 15 14 21 20 F 1.61004 * 89.99954 * 225.00157 * 16 15 14 22 21 C 1.38211 * 120.00276 * 359.81782 * 15 14 13 23 22 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 24 23 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 25 24 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 26 25 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 27 26 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 28 27 H 1.08003 * 119.99470 * 305.00219 * 5 4 2 29 28 H 1.08002 * 119.99933 * 359.97438 * 6 5 4 30 29 H 1.08993 * 109.47334 * 54.99719 * 10 2 1 31 30 H 1.09003 * 109.46998 * 175.00272 * 10 2 1 32 31 H 1.08004 * 120.00014 * 359.97438 * 12 11 10 33 32 H 1.08001 * 120.00156 * 179.97438 * 13 12 11 34 33 H 1.08002 * 120.00171 * 179.97438 * 14 13 12 35 34 H 1.07994 * 120.00157 * 180.02562 * 22 15 14 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 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4268 6 6 2.4873 0.4670 -3.3045 7 6 2.0993 1.2251 -4.4989 8 8 0.9239 1.5080 -4.6890 9 8 2.9511 1.5755 -5.3047 10 6 1.9587 -0.6926 1.1994 11 6 1.5601 0.0858 2.4268 12 6 2.3974 1.0654 2.9261 13 6 2.0320 1.7790 4.0524 14 6 0.8289 1.5132 4.6787 15 6 -0.0093 0.5340 4.1786 16 9 -2.9864 -0.1234 5.7280 17 9 -0.8457 0.2147 6.4295 18 9 -2.3231 0.1560 3.5691 19 9 -1.8732 1.7649 5.1161 20 9 -1.2956 -1.3943 4.8825 21 6 0.3541 -0.1765 3.0502 22 1 -0.3634 -1.0276 -0.0005 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5139 -0.8900 25 1 3.0450 -0.7707 -1.1559 26 1 1.5241 -1.6909 -1.2455 27 1 0.5226 0.3349 -2.5950 28 1 3.5248 0.2183 -3.1361 29 1 1.5241 -1.6910 1.2453 30 1 3.0450 -0.7707 1.1557 31 1 3.3377 1.2728 2.4369 32 1 2.6865 2.5442 4.4428 33 1 0.5436 2.0704 5.5588 34 1 -0.3008 -0.9411 2.6593 RHF calculation, no. of doubly occupied orbitals= 57 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