Wall clock time and date at job start Tue Jan 14 2020 12:30:04 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= -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 1.52999 * 1 3 3 C 1.50706 * 109.49247 * 2 1 4 4 O 1.21919 * 120.00465 * 0.02562 * 3 2 1 5 5 O 1.21925 * 119.99381 * 179.97438 * 3 2 1 6 6 C 1.53037 * 109.49927 * 120.09489 * 2 1 3 7 7 C 1.53043 * 109.53676 * 58.58895 * 6 2 1 8 8 C 1.53196 * 109.31094 * 61.36444 * 7 6 2 9 9 N 1.46928 * 108.77383 * 305.36452 * 8 7 6 10 10 C 1.34781 * 120.63084 * 233.62942 * 9 8 7 11 11 O 1.21585 * 119.99675 * 174.59183 * 10 9 8 12 12 N 1.34781 * 119.99567 * 354.59560 * 10 9 8 13 13 C 1.39948 * 119.99510 * 187.04019 * 12 10 9 14 14 C 1.38875 * 120.06874 * 33.72261 * 13 12 10 15 15 C 1.38105 * 119.92649 * 179.97438 * 14 13 12 16 16 C 1.38288 * 120.07399 * 0.02562 * 15 14 13 17 Xx 1.80997 * 119.93283 * 179.97438 * 16 15 14 18 17 F 9.67273 * 117.02077 * 204.43926 * 9 1 2 19 18 F 1.61001 * 89.99966 * 134.99912 * 17 16 15 20 19 F 1.61001 * 90.00034 * 314.99912 * 17 16 15 21 20 F 1.60991 * 89.99998 * 224.99882 * 17 16 15 22 21 F 1.61004 * 90.00124 * 45.00042 * 17 16 15 23 22 C 1.38285 * 120.13608 * 359.97364 * 16 15 14 24 23 C 1.38115 * 120.07152 * 359.79405 * 23 16 15 25 24 C 1.46922 * 118.73901 * 53.61249 * 9 8 7 26 25 H 1.09005 * 109.47046 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.47446 * 300.05965 * 1 2 3 28 27 H 1.09002 * 109.47374 * 60.06240 * 1 2 3 29 28 H 1.09000 * 109.46110 * 178.60584 * 6 2 1 30 29 H 1.09005 * 109.46031 * 298.57063 * 6 2 1 31 30 H 1.09000 * 109.49989 * 181.31672 * 7 6 2 32 31 H 1.09000 * 109.49858 * 301.41513 * 7 6 2 33 32 H 1.09000 * 109.58970 * 65.15466 * 8 7 6 34 33 H 1.08998 * 109.58652 * 185.58362 * 8 7 6 35 34 H 0.96987 * 120.00287 * 7.04030 * 12 10 9 36 35 H 1.07991 * 120.03381 * 359.95620 * 14 13 12 37 36 H 1.08000 * 119.96602 * 179.97438 * 15 14 13 38 37 H 1.07996 * 119.96045 * 180.02562 * 23 16 15 39 38 H 1.07994 * 120.03549 * 180.02562 * 24 23 16 40 39 H 1.09000 * 109.58604 * 186.60122 * 25 9 8 41 40 H 1.08999 * 109.58815 * 66.17347 * 25 9 8 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 1.5300 0.0000 0.0000 3 6 2.0329 1.4207 0.0000 4 8 1.2410 2.3477 0.0005 5 8 3.2317 1.6429 0.0005 6 6 2.0408 -0.7234 1.2481 7 6 1.5031 -2.1561 1.2654 8 6 2.0141 -2.9040 0.0299 9 7 1.6516 -2.1377 -1.1702 10 6 0.9741 -2.7211 -2.1788 11 8 0.5941 -2.0542 -3.1217 12 7 0.7177 -4.0438 -2.1419 13 6 0.1465 -4.6770 -3.2516 14 6 0.4555 -4.2449 -4.5347 15 6 -0.1094 -4.8721 -5.6277 16 6 -0.9824 -5.9290 -5.4455 17 9 -2.3771 -7.4773 -8.1574 18 9 -1.4085 -8.1836 -6.2225 19 9 -2.0339 -5.3122 -7.5389 20 9 -3.1573 -6.7272 -6.1533 21 9 -0.2850 -6.7687 -7.6082 22 6 -1.2921 -6.3616 -4.1691 23 6 -0.7268 -5.7416 -3.0721 24 6 2.0413 -0.7234 -1.2498 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3634 0.5148 0.8894 27 1 -0.3634 0.5129 -0.8905 28 1 3.1305 -0.7447 1.2351 29 1 1.6987 -0.1963 2.1389 30 1 1.8481 -2.6634 2.1663 31 1 0.4133 -2.1359 1.2534 32 1 3.0981 -3.0042 0.0858 33 1 1.5555 -3.8917 -0.0150 34 1 0.9291 -4.5568 -1.3464 35 1 1.1366 -3.4191 -4.6776 36 1 0.1301 -4.5364 -6.6259 37 1 -1.9739 -7.1875 -4.0301 38 1 -0.9687 -6.0802 -2.0755 39 1 1.6007 -0.2724 -2.1390 40 1 3.1275 -0.6458 -1.2982 RHF calculation, no. of doubly occupied orbitals= 68 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