Wall clock time and date at job start Wed Jan 15 2020 10:58:05 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 1.38214 * 119.99707 * 270.27220 * 5 4 2 7 7 C 1.38260 * 119.99949 * 179.97438 * 6 5 4 8 8 C 1.38212 * 119.99566 * 359.97438 * 7 6 5 9 9 C 1.38249 * 120.00421 * 359.97438 * 8 7 6 10 Xx 1.81004 * 119.99987 * 179.97438 * 9 8 7 11 10 F 7.25790 * 111.43263 * 308.19958 * 2 1 3 12 11 F 1.60990 * 90.00132 * 315.00313 * 10 9 8 13 12 F 1.61003 * 89.99982 * 135.00132 * 10 9 8 14 13 F 1.60998 * 89.99879 * 45.00529 * 10 9 8 15 14 F 1.60999 * 89.99990 * 225.00201 * 10 9 8 16 15 C 1.38214 * 120.00142 * 359.81635 * 9 8 7 17 16 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 18 17 C 1.50706 * 109.46930 * 180.02562 * 17 2 1 19 18 O 1.21921 * 119.99970 * 29.99931 * 18 17 2 20 19 O 1.21917 * 119.99703 * 209.99991 * 18 17 2 21 20 C 1.50701 * 109.47102 * 299.99662 * 17 2 1 22 21 C 1.38240 * 119.99952 * 320.27827 * 21 17 2 23 22 C 1.38230 * 119.99588 * 180.02562 * 22 21 17 24 23 C 1.38233 * 120.00571 * 359.97431 * 23 22 21 25 24 C 1.38239 * 119.99698 * 359.97438 * 24 23 22 26 25 C 1.38232 * 119.99859 * 140.00379 * 21 17 2 27 26 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 28 27 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 29 28 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 30 29 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 31 30 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 32 31 H 1.07999 * 120.00137 * 359.97438 * 6 5 4 33 32 H 1.08002 * 119.99737 * 179.97438 * 7 6 5 34 33 H 1.08004 * 119.99480 * 179.97438 * 8 7 6 35 34 H 1.07993 * 119.99978 * 180.02562 * 16 9 8 36 35 H 1.09001 * 109.47062 * 59.99929 * 17 2 1 37 36 H 1.07998 * 120.00057 * 359.97080 * 22 21 17 38 37 H 1.08003 * 119.99918 * 179.97438 * 23 22 21 39 38 H 1.08003 * 120.00730 * 179.97438 * 24 23 22 40 39 H 1.08002 * 119.99833 * 179.97438 * 25 24 23 41 40 H 1.08003 * 120.00020 * 0.22202 * 26 21 17 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 0.3519 -0.1721 -3.0466 7 6 -0.0141 0.5423 -4.1723 8 6 0.8280 1.5149 -4.6775 9 6 2.0360 1.7737 -4.0569 10 9 4.1211 4.1779 -5.3093 11 9 2.8960 2.4836 -6.2074 12 9 3.3820 3.6105 -3.2306 13 9 1.8858 4.0430 -4.8914 14 9 4.3921 2.0510 -4.5466 15 6 2.3999 1.0625 -2.9291 16 6 1.9587 -0.6926 1.1994 17 6 3.4657 -0.6920 1.1997 18 8 4.0751 0.2227 0.6721 19 8 4.0755 -1.6063 1.7275 20 6 1.4564 0.0178 2.4299 21 6 1.4167 1.3993 2.4627 22 6 0.9564 2.0508 3.5916 23 6 0.5354 1.3211 4.6875 24 6 0.5741 -0.0604 4.6543 25 6 1.0301 -0.7120 3.5237 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 3.0450 -0.7707 -1.1559 30 1 1.5241 -1.6909 -1.2455 31 1 -0.3063 -0.9318 -2.6515 32 1 -0.9580 0.3403 -4.6567 33 1 0.5422 2.0727 -5.5571 34 1 3.3434 1.2651 -2.4442 35 1 1.5953 -1.7202 1.1993 36 1 1.7461 1.9694 1.6066 37 1 0.9258 3.1301 3.6174 38 1 0.1762 1.8301 5.5697 39 1 0.2456 -0.6305 5.5107 40 1 1.0603 -1.7913 3.4977 RHF calculation, no. of doubly occupied orbitals= 66 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