Wall clock time and date at job start Wed Jan 15 2020 10:38:02 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 1.00903 * 109.46666 * 2 1 4 4 C 1.46898 * 109.46989 * 239.99908 * 2 1 3 5 5 C 1.50698 * 109.47162 * 64.99809 * 4 2 1 6 6 C 1.38211 * 119.99870 * 270.27026 * 5 4 2 7 7 C 1.38261 * 119.99463 * 180.02562 * 6 5 4 8 8 C 1.38213 * 120.00282 * 359.97438 * 7 6 5 9 9 C 1.38258 * 120.00150 * 359.97438 * 8 7 6 10 Xx 1.80998 * 119.99933 * 179.97438 * 9 8 7 11 10 F 7.25790 * 111.43210 * 308.19553 * 2 1 3 12 11 F 1.60995 * 90.00171 * 315.00202 * 10 9 8 13 12 F 1.61001 * 89.99586 * 135.00343 * 10 9 8 14 13 F 1.60999 * 89.99839 * 45.00238 * 10 9 8 15 14 F 1.61003 * 89.99918 * 225.00018 * 10 9 8 16 15 C 1.38213 * 119.99553 * 359.82090 * 9 8 7 17 16 C 1.46902 * 109.46900 * 119.99877 * 2 1 3 18 17 C 1.50706 * 109.46580 * 180.02562 * 17 2 1 19 18 O 1.21917 * 120.00020 * 9.99404 * 18 17 2 20 19 O 1.21924 * 119.99568 * 190.00222 * 18 17 2 21 20 C 1.50703 * 109.47242 * 299.99922 * 17 2 1 22 21 C 1.38624 * 120.41925 * 140.28110 * 21 17 2 23 22 C 1.38672 * 118.42103 * 179.97438 * 22 21 17 24 23 C 1.38184 * 119.16137 * 0.02562 * 23 22 21 25 24 N 1.31881 * 120.76794 * 359.97438 * 24 23 22 26 25 C 1.31863 * 121.72648 * 359.73173 * 25 24 23 27 26 H 1.08992 * 109.47459 * 60.00038 * 1 2 3 28 27 H 1.09004 * 109.47040 * 180.02562 * 1 2 3 29 28 H 1.09000 * 109.47033 * 300.00141 * 1 2 3 30 29 H 1.09001 * 109.46916 * 185.00423 * 4 2 1 31 30 H 1.09002 * 109.46759 * 304.99575 * 4 2 1 32 31 H 1.07993 * 120.00094 * 359.97438 * 6 5 4 33 32 H 1.07998 * 119.99457 * 179.97438 * 7 6 5 34 33 H 1.07997 * 119.99862 * 179.97438 * 8 7 6 35 34 H 1.08004 * 119.99808 * 180.02562 * 16 9 8 36 35 H 1.08993 * 109.47737 * 60.00279 * 17 2 1 37 36 H 1.07997 * 120.78887 * 359.95702 * 22 21 17 38 37 H 1.07998 * 120.42046 * 179.97438 * 23 22 21 39 38 H 1.08003 * 119.61515 * 179.97438 * 24 23 22 40 39 H 1.07998 * 119.62219 * 179.97438 * 26 25 24 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 1.8053 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1994 5 6 1.5600 0.0857 -2.4268 6 6 0.3518 -0.1724 -3.0465 7 6 -0.0136 0.5412 -4.1728 8 6 0.8288 1.5132 -4.6787 9 6 2.0368 1.7721 -4.0581 10 9 4.1211 4.1776 -5.3096 11 9 2.8974 2.4799 -6.2091 12 9 3.3833 3.6090 -3.2330 13 9 1.8875 4.0407 -4.8945 14 9 4.3932 2.0482 -4.5476 15 6 2.4003 1.0616 -2.9297 16 6 1.9587 -0.6925 1.1995 17 6 3.4657 -0.6919 1.1997 18 8 4.0752 -0.0130 0.3910 19 8 4.0754 -1.3705 2.0086 20 6 1.4563 0.0180 2.4299 21 6 1.0321 -0.7052 3.5339 22 6 0.5783 -0.0092 4.6442 23 6 0.5637 1.3722 4.6133 24 7 0.9750 2.0275 3.5452 25 6 1.4182 1.3990 2.4741 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3633 0.5139 0.8900 29 1 3.0450 -0.7708 -1.1557 30 1 1.5241 -1.6911 -1.2452 31 1 -0.3062 -0.9322 -2.6514 32 1 -0.9575 0.3392 -4.6573 33 1 0.5434 2.0703 -5.5587 34 1 3.3438 1.2642 -2.4447 35 1 1.5954 -1.7201 1.1996 36 1 1.0541 -1.7849 3.5293 37 1 0.2398 -0.5401 5.5216 38 1 0.2114 1.9216 5.4738 39 1 1.7464 1.9697 1.6179 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