Wall clock time and date at job start Wed Jan 15 2020 10:40:04 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 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.50691 * 109.47326 * 65.00404 * 4 2 1 6 6 C 1.38214 * 119.99712 * 270.26845 * 5 4 2 7 7 C 1.38256 * 120.00233 * 180.02562 * 6 5 4 8 8 C 1.38216 * 119.99617 * 359.97438 * 7 6 5 9 9 C 1.38248 * 120.00336 * 359.97438 * 8 7 6 10 Xx 1.81007 * 120.00461 * 179.97438 * 9 8 7 11 10 F 7.25787 * 111.43400 * 308.19363 * 2 1 3 12 11 F 1.61002 * 89.99581 * 314.99850 * 10 9 8 13 12 F 1.60994 * 90.00123 * 135.00130 * 10 9 8 14 13 F 1.60999 * 89.99646 * 44.99722 * 10 9 8 15 14 F 1.60999 * 89.99843 * 225.00067 * 10 9 8 16 15 C 1.38213 * 119.99971 * 359.81474 * 9 8 7 17 16 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 18 17 C 1.52996 * 109.47254 * 295.00037 * 17 2 1 19 18 C 1.52995 * 115.54910 * 325.67135 * 18 17 2 20 19 C 1.50703 * 109.47175 * 180.02562 * 19 18 17 21 20 O 1.21917 * 119.99950 * 359.97438 * 20 19 18 22 21 O 1.21923 * 119.99961 * 180.02562 * 20 19 18 23 22 C 1.53000 * 117.49818 * 111.37877 * 18 17 2 24 23 C 1.53001 * 117.49715 * 180.02562 * 18 17 2 25 24 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 26 25 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 27 26 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 29 28 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 30 29 H 1.08002 * 119.99918 * 359.97438 * 6 5 4 31 30 H 1.08001 * 120.00533 * 179.97438 * 7 6 5 32 31 H 1.08002 * 119.99530 * 179.97438 * 8 7 6 33 32 H 1.08001 * 120.00458 * 179.97438 * 16 9 8 34 33 H 1.09002 * 109.46861 * 54.99990 * 17 2 1 35 34 H 1.09001 * 109.46993 * 174.99627 * 17 2 1 36 35 H 1.09003 * 109.47321 * 299.99917 * 19 18 17 37 36 H 1.09003 * 109.47595 * 60.00297 * 19 18 17 38 37 H 1.09004 * 117.49575 * 214.97676 * 23 18 17 39 38 H 1.09004 * 117.50077 * 359.97438 * 23 18 17 40 39 H 1.08996 * 117.50095 * 359.97438 * 24 18 17 41 40 H 1.09006 * 117.49827 * 145.02726 * 24 18 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 -0.6926 -1.1994 5 6 1.5601 0.0857 -2.4267 6 6 0.3520 -0.1725 -3.0465 7 6 -0.0136 0.5411 -4.1729 8 6 0.8290 1.5130 -4.6788 9 6 2.0369 1.7720 -4.0583 10 9 4.1213 4.1773 -5.3096 11 9 2.8977 2.4795 -6.2092 12 9 3.3835 3.6089 -3.2332 13 9 1.8878 4.0405 -4.8948 14 9 4.3933 2.0479 -4.5476 15 6 2.4004 1.0616 -2.9297 16 6 1.9587 -0.6924 1.1995 17 6 1.5539 0.0978 2.4455 18 6 1.5349 1.6191 2.2847 19 6 1.1210 2.2567 3.5860 20 8 0.8646 1.5589 4.5522 21 8 1.0418 3.4703 3.6721 22 6 0.5083 -0.5284 3.3704 23 6 1.9743 -0.4634 3.8054 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0277 0.0005 27 1 3.0450 -0.7708 -1.1557 28 1 1.5241 -1.6911 -1.2453 29 1 -0.3062 -0.9322 -2.6514 30 1 -0.9574 0.3392 -4.6574 31 1 0.5436 2.0701 -5.5589 32 1 3.3442 1.2636 -2.4451 33 1 1.5240 -1.6910 1.2454 34 1 3.0450 -0.7707 1.1558 35 1 2.5304 1.9680 2.0100 36 1 0.8255 1.8932 1.5037 37 1 -0.1935 0.1435 3.8645 38 1 0.1085 -1.5032 3.0910 39 1 2.5388 -1.3957 3.8124 40 1 2.2364 0.2513 4.5856 RHF calculation, no. of doubly occupied orbitals= 63 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