Wall clock time and date at job start Mon Jan 13 2020 19:00:29 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 1.21922 * 1 3 3 O 1.21929 * 120.00022 * 2 1 4 4 C 1.50698 * 120.00323 * 179.72462 * 2 1 3 5 5 C 1.54274 * 110.03177 * 324.45344 * 4 2 1 6 6 C 1.54890 * 104.19596 * 142.89474 * 5 4 2 7 7 C 1.54899 * 102.74774 * 322.05962 * 6 5 4 8 8 C 1.53872 * 110.03415 * 81.62147 * 4 2 1 9 9 C 1.50696 * 110.03217 * 0.02562 * 8 4 2 10 10 O 1.21284 * 119.99841 * 271.73602 * 9 8 4 11 11 N 1.34775 * 120.00670 * 91.73464 * 9 8 4 12 12 C 1.46497 * 120.00325 * 180.02562 * 11 9 8 13 13 C 1.50703 * 109.46680 * 179.97438 * 12 11 9 14 14 C 1.38206 * 120.00008 * 270.26682 * 13 12 11 15 15 C 1.38256 * 120.00037 * 180.02562 * 14 13 12 16 16 C 1.38220 * 120.00075 * 359.97438 * 15 14 13 17 17 C 1.38259 * 119.99829 * 359.97438 * 16 15 14 18 Xx 1.80995 * 119.99766 * 179.97438 * 17 16 15 19 18 F 9.86602 * 111.86605 * 81.68653 * 3 1 2 20 19 F 1.60998 * 90.00013 * 315.00068 * 18 17 16 21 20 F 1.61005 * 89.99681 * 135.00379 * 18 17 16 22 21 F 1.61000 * 90.00251 * 45.00170 * 18 17 16 23 22 F 1.61000 * 89.99748 * 225.00170 * 18 17 16 24 23 C 1.38212 * 119.99624 * 359.81707 * 17 16 15 25 24 H 1.09004 * 110.02021 * 203.01447 * 4 2 1 26 25 H 1.08996 * 110.48335 * 261.57656 * 5 4 2 27 26 H 1.09003 * 110.47895 * 24.21588 * 5 4 2 28 27 H 1.08997 * 110.75186 * 80.36904 * 6 5 4 29 28 H 1.08991 * 110.75613 * 203.74925 * 6 5 4 30 29 H 1.09005 * 110.48282 * 156.61859 * 7 6 5 31 30 H 1.08994 * 110.48637 * 279.26194 * 7 6 5 32 31 H 1.09001 * 110.03124 * 121.43320 * 8 4 2 33 32 H 0.97001 * 119.99298 * 359.97438 * 11 9 8 34 33 H 1.08999 * 109.47176 * 299.99418 * 12 11 9 35 34 H 1.09001 * 109.47380 * 59.99795 * 12 11 9 36 35 H 1.07998 * 120.00248 * 359.97438 * 14 13 12 37 36 H 1.08004 * 120.00310 * 179.97438 * 15 14 13 38 37 H 1.07998 * 120.00001 * 179.97438 * 16 15 14 39 38 H 1.08006 * 119.99835 * 179.97438 * 24 17 16 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 1.8289 1.0559 0.0000 4 6 1.9728 -1.3050 0.0063 5 6 1.2158 -2.3483 0.8539 6 6 1.4250 -3.6807 0.0922 7 6 1.3434 -3.2427 -1.3913 8 6 2.0540 -1.8737 -1.4212 9 6 1.3554 -0.9500 -2.3854 10 8 0.1674 -1.0769 -2.5940 11 7 2.0507 0.0173 -3.0158 12 6 1.3714 0.9156 -3.9527 13 6 2.3652 1.8984 -4.5162 14 6 2.5866 3.1022 -3.8744 15 6 3.4980 4.0040 -4.3917 16 6 4.1880 3.7015 -5.5505 17 6 3.9673 2.4968 -6.1920 18 9 5.6730 1.7467 -9.0600 19 9 4.5812 3.5830 -8.2683 20 9 5.1597 0.6189 -7.1510 21 9 6.2354 2.6223 -7.0335 22 9 3.5055 1.5797 -8.3859 23 6 3.0594 1.5935 -5.6724 24 1 2.9757 -1.1549 0.4060 25 1 1.6435 -2.4097 1.8546 26 1 0.1555 -2.1008 0.9057 27 1 2.4039 -4.1042 0.3167 28 1 0.6322 -4.3899 0.3297 29 1 1.8643 -3.9569 -2.0291 30 1 0.3038 -3.1398 -1.7021 31 1 3.0963 -2.0004 -1.7139 32 1 3.0007 0.1190 -2.8486 33 1 0.9362 0.3326 -4.7644 34 1 0.5823 1.4565 -3.4302 35 1 2.0471 3.3388 -2.9692 36 1 3.6707 4.9449 -3.8904 37 1 4.8996 4.4062 -5.9548 38 1 2.8867 0.6525 -6.1737 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