Wall clock time and date at job start Mon Jan 13 2020 18:37:50 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= -1 * 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 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 C 1.50703 * 109.47466 * 299.99910 * 4 2 1 6 6 O 1.21278 * 119.99818 * 0.02562 * 5 4 2 7 7 N 1.34777 * 119.99991 * 180.02562 * 5 4 2 8 8 C 1.46496 * 120.00012 * 179.97438 * 7 5 4 9 9 C 1.50699 * 109.47248 * 179.97438 * 8 7 5 10 10 C 1.38215 * 119.99776 * 270.27666 * 9 8 7 11 11 C 1.38261 * 119.99626 * 179.97438 * 10 9 8 12 12 C 1.38218 * 120.00267 * 359.97438 * 11 10 9 13 13 C 1.38258 * 119.99861 * 359.97438 * 12 11 10 14 Xx 1.80992 * 119.99922 * 179.97438 * 13 12 11 15 14 F 9.19548 * 143.63621 * 119.71491 * 4 1 2 16 15 F 1.60996 * 90.00122 * 314.99384 * 14 13 12 17 16 F 1.61004 * 90.00271 * 134.99774 * 14 13 12 18 17 F 1.60995 * 90.00312 * 44.99811 * 14 13 12 19 18 F 1.61006 * 90.00081 * 224.99539 * 14 13 12 20 19 C 1.38217 * 119.99832 * 359.81220 * 13 12 11 21 20 C 1.50698 * 109.47184 * 239.99667 * 2 1 3 22 21 O 1.21925 * 119.99323 * 60.00315 * 21 2 1 23 22 O 1.21918 * 120.00126 * 240.00245 * 21 2 1 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 28 27 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 29 28 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 30 29 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 31 30 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 32 31 H 0.97004 * 120.00071 * 359.97438 * 7 5 4 33 32 H 1.08993 * 109.47156 * 300.00430 * 8 7 5 34 33 H 1.09002 * 109.47021 * 60.00038 * 8 7 5 35 34 H 1.07995 * 120.00178 * 359.97346 * 10 9 8 36 35 H 1.08000 * 120.00026 * 179.97438 * 11 10 9 37 36 H 1.07994 * 119.99874 * 179.97438 * 12 11 10 38 37 H 1.08004 * 119.99853 * 180.02562 * 20 13 12 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 1.5376 -0.0108 2.4798 6 8 0.8400 0.9750 2.3685 7 7 1.8635 -0.4710 3.7039 8 6 1.3757 0.2199 4.9000 9 6 1.8778 -0.4906 6.1305 10 6 1.1331 -1.5109 6.6915 11 6 1.5941 -2.1631 7.8201 12 6 2.7998 -1.7952 8.3870 13 6 3.5452 -0.7753 7.8251 14 9 6.5255 0.1387 9.2303 15 9 4.4480 -0.3307 10.0285 16 9 5.7996 -0.2553 7.1069 17 9 5.5285 -1.8443 8.7149 18 9 4.7190 1.2583 8.4206 19 6 3.0865 -0.1263 6.6943 20 6 2.0324 -0.7105 -1.2304 21 8 1.7378 -0.2938 -2.3377 22 8 2.7333 -1.7017 -1.1185 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.6767 1.9563 0.8900 27 1 3.1301 1.4425 0.0005 28 1 1.6767 1.9563 -0.8900 29 1 1.6767 -1.7489 1.2493 30 1 3.1300 -0.7217 1.2491 31 1 2.4212 -1.2598 3.7929 32 1 1.7390 1.2475 4.8996 33 1 0.2857 0.2200 4.9004 34 1 0.1913 -1.7987 6.2484 35 1 1.0121 -2.9601 8.2588 36 1 3.1596 -2.3044 9.2688 37 1 3.6690 0.6702 6.2551 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