Wall clock time and date at job start Mon Jan 13 2020 18:43:10 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.54482 * 110.37241 * 248.16598 * 4 2 1 6 6 C 1.54505 * 104.06366 * 142.80594 * 5 4 2 7 7 C 1.54480 * 104.06612 * 0.02562 * 6 5 4 8 8 C 1.50700 * 110.37313 * 217.19247 * 7 6 5 9 9 O 1.21279 * 120.00231 * 114.99811 * 8 7 6 10 10 N 1.34779 * 119.99697 * 294.99563 * 8 7 6 11 11 C 1.46503 * 119.99868 * 179.97438 * 10 8 7 12 12 C 1.50697 * 109.47103 * 180.02562 * 11 10 8 13 13 C 1.38217 * 119.99883 * 270.27379 * 12 11 10 14 14 C 1.38257 * 119.99974 * 180.02562 * 13 12 11 15 15 C 1.38210 * 120.00205 * 359.97438 * 14 13 12 16 16 C 1.38263 * 119.99762 * 359.97438 * 15 14 13 17 Xx 1.81005 * 119.99545 * 179.97438 * 16 15 14 18 17 F 9.95866 * 128.71642 * 185.74019 * 5 1 2 19 18 F 1.61002 * 89.99890 * 315.00023 * 17 16 15 20 19 F 1.61009 * 89.99653 * 135.00360 * 17 16 15 21 20 F 1.60992 * 89.99954 * 45.00329 * 17 16 15 22 21 F 1.61002 * 89.99589 * 225.00089 * 17 16 15 23 22 C 1.38215 * 119.99885 * 359.81841 * 16 15 14 24 23 O 1.44422 * 110.37189 * 3.54047 * 4 2 1 25 24 H 1.08997 * 110.33838 * 125.79291 * 4 2 1 26 25 H 1.09001 * 110.51463 * 261.45087 * 5 4 2 27 26 H 1.09003 * 110.50810 * 24.15981 * 5 4 2 28 27 H 1.09005 * 110.50885 * 118.65032 * 6 5 4 29 28 H 1.09000 * 110.51144 * 241.35446 * 6 5 4 30 29 H 1.08994 * 110.37169 * 94.96159 * 7 6 5 31 30 H 0.96997 * 120.00113 * 0.02562 * 10 8 7 32 31 H 1.08997 * 109.47074 * 300.00400 * 11 10 8 33 32 H 1.08996 * 109.46634 * 60.00217 * 11 10 8 34 33 H 1.08006 * 119.99655 * 359.97438 * 13 12 11 35 34 H 1.08004 * 119.99480 * 179.97438 * 14 13 12 36 35 H 1.07998 * 120.00157 * 179.97438 * 15 14 13 37 36 H 1.07997 * 119.99728 * 179.97438 * 23 16 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 2.7082 -1.4950 1.3513 6 6 2.5844 -3.0085 1.6363 7 6 1.7895 -3.5541 0.4293 8 6 0.8405 -4.6376 0.8726 9 8 -0.3571 -4.4690 0.7824 10 7 1.3228 -5.7940 1.3692 11 6 0.4003 -6.8471 1.8007 12 6 1.1875 -8.0260 2.3121 13 6 1.5707 -9.0304 1.4434 14 6 2.2924 -10.1122 1.9127 15 6 2.6313 -10.1890 3.2504 16 6 2.2490 -9.1837 4.1192 17 9 3.0898 -9.3760 7.4275 18 9 2.2455 -10.8313 5.8951 19 9 3.1389 -7.7380 5.8473 20 9 4.1879 -9.7229 5.4676 21 9 1.1965 -8.8464 6.2748 22 6 1.5311 -8.1001 3.6492 23 8 1.0540 -2.4165 -0.0722 24 1 2.6799 -1.3380 -0.8227 25 1 3.7557 -1.2084 1.2579 26 1 2.2218 -0.9173 2.1374 27 1 3.5708 -3.4701 1.6838 28 1 2.0369 -3.1791 2.5633 29 1 2.4699 -3.9348 -0.3323 30 1 2.2806 -5.9287 1.4417 31 1 -0.2402 -6.4657 2.5959 32 1 -0.2150 -7.1592 0.9568 33 1 1.3055 -8.9706 0.3981 34 1 2.5914 -10.8973 1.2339 35 1 3.1948 -11.0343 3.6171 36 1 1.2321 -7.3151 4.3279 RHF calculation, no. of doubly occupied orbitals= 65 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