Wall clock time and date at job start Wed Jan 15 2020 11:10:50 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 * 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 C 2 2 N 1.46898 * 1 3 3 H 1.00900 * 109.47036 * 2 1 4 4 C 1.46899 * 109.46902 * 240.00237 * 2 1 3 5 5 C 1.50700 * 109.47205 * 65.00128 * 4 2 1 6 6 C 1.38219 * 119.99679 * 270.27190 * 5 4 2 7 7 C 1.38260 * 119.99583 * 179.97438 * 6 5 4 8 8 C 1.38209 * 120.00427 * 359.97438 * 7 6 5 9 9 C 1.38265 * 119.99844 * 359.97382 * 8 7 6 10 Xx 1.81002 * 119.99977 * 179.97438 * 9 8 7 11 10 F 7.25788 * 111.43199 * 308.19944 * 2 1 3 12 11 F 1.61004 * 89.99709 * 314.99939 * 10 9 8 13 12 F 1.60993 * 89.99987 * 135.00035 * 10 9 8 14 13 F 1.61003 * 90.00097 * 44.99720 * 10 9 8 15 14 F 1.61002 * 89.99932 * 225.00074 * 10 9 8 16 15 C 1.38212 * 119.99952 * 359.81397 * 9 8 7 17 16 C 1.46899 * 109.47279 * 120.00272 * 2 1 3 18 17 C 1.50703 * 109.46975 * 294.17411 * 17 2 1 19 18 C 1.38211 * 120.00160 * 98.54949 * 18 17 2 20 19 C 1.38248 * 120.00012 * 180.02562 * 19 18 17 21 20 C 1.38217 * 120.00285 * 359.97438 * 20 19 18 22 21 C 1.38258 * 119.99685 * 359.97438 * 21 20 19 23 22 C 1.38218 * 119.99970 * 359.81572 * 22 21 20 24 23 C 1.50697 * 119.99965 * 179.97438 * 23 22 21 25 24 C 1.50693 * 109.47267 * 269.47795 * 24 23 22 26 25 O 1.21917 * 120.00255 * 6.32802 * 25 24 23 27 26 O 1.21933 * 119.99787 * 186.32656 * 25 24 23 28 27 H 1.09003 * 109.47399 * 294.84226 * 1 2 3 29 28 H 1.08994 * 109.47546 * 54.84690 * 1 2 3 30 29 H 1.09008 * 109.47342 * 174.84420 * 1 2 3 31 30 H 1.08999 * 109.47255 * 184.99550 * 4 2 1 32 31 H 1.09002 * 109.47207 * 304.99981 * 4 2 1 33 32 H 1.07994 * 120.00040 * 359.97438 * 6 5 4 34 33 H 1.07998 * 119.99588 * 179.97438 * 7 6 5 35 34 H 1.07998 * 120.00517 * 179.97438 * 8 7 6 36 35 H 1.07996 * 120.00063 * 179.97438 * 16 9 8 37 36 H 1.09002 * 109.47007 * 54.17204 * 17 2 1 38 37 H 1.08995 * 109.47235 * 174.16944 * 17 2 1 39 38 H 1.08006 * 120.00005 * 359.97438 * 19 18 17 40 39 H 1.08002 * 120.00109 * 179.97438 * 20 19 18 41 40 H 1.07999 * 120.00250 * 179.97438 * 21 20 19 42 41 H 1.07996 * 119.99806 * 179.97438 * 22 21 20 43 42 H 1.09003 * 109.46971 * 29.47643 * 24 23 22 44 43 H 1.09005 * 109.47061 * 149.47217 * 24 23 22 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 1.4690 0.0000 0.0000 3 1 1.8053 0.9513 0.0000 4 6 1.9586 -0.6924 -1.1995 5 6 1.5599 0.0859 -2.4268 6 6 0.3517 -0.1722 -3.0465 7 6 -0.0143 0.5423 -4.1722 8 6 0.8277 1.5149 -4.6775 9 6 2.0358 1.7738 -4.0569 10 9 4.1210 4.1779 -5.3093 11 9 2.8958 2.4835 -6.2074 12 9 3.3818 3.6105 -3.2306 13 9 1.8856 4.0430 -4.8915 14 9 4.3920 2.0511 -4.5465 15 6 2.3998 1.0626 -2.9290 16 6 1.9587 -0.6925 1.1994 17 6 1.5776 0.0962 2.4257 18 6 0.4635 -0.2637 3.1603 19 6 0.1136 0.4602 4.2849 20 6 0.8781 1.5436 4.6750 21 6 1.9931 1.9030 3.9407 22 6 2.3454 1.1766 2.8188 23 6 3.5604 1.5687 2.0182 24 6 3.1587 2.5410 0.9392 25 8 2.0192 2.9729 0.9012 26 8 3.9733 2.8959 0.1042 27 1 -0.3634 0.4317 0.9326 28 1 -0.3634 0.5916 -0.8402 29 1 -0.3634 -1.0236 -0.0924 30 1 3.0449 -0.7706 -1.1559 31 1 1.5240 -1.6910 -1.2454 32 1 -0.3064 -0.9319 -2.6515 33 1 -0.9581 0.3403 -4.6567 34 1 0.5420 2.0727 -5.5570 35 1 3.3436 1.2646 -2.4445 36 1 1.5126 -1.6857 1.2530 37 1 3.0436 -0.7838 1.1487 38 1 -0.1341 -1.1101 2.8552 39 1 -0.7571 0.1792 4.8587 40 1 0.6046 2.1094 5.5533 41 1 2.5902 2.7498 4.2452 42 1 4.2928 2.0375 2.6754 43 1 3.9974 0.6802 1.5624 RHF calculation, no. of doubly occupied orbitals= 69 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