Wall clock time and date at job start Mon Jan 13 2020 18:51:59 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 1.22276 * 1 3 3 O 1.22286 * 119.99902 * 2 1 4 4 C 1.47442 * 119.99975 * 179.72784 * 2 1 3 5 5 C 1.32893 * 118.19352 * 85.23897 * 4 2 1 6 6 C 1.47879 * 118.19486 * 0.41038 * 5 4 2 7 7 O 1.21506 * 119.99747 * 5.84399 * 6 5 4 8 8 N 1.34772 * 119.99898 * 185.83703 * 6 5 4 9 9 C 1.46501 * 120.00000 * 180.02562 * 8 6 5 10 10 C 1.50698 * 109.47147 * 180.02562 * 9 8 6 11 11 C 1.38219 * 120.00069 * 270.27055 * 10 9 8 12 12 C 1.38248 * 120.00210 * 180.02562 * 11 10 9 13 13 C 1.38221 * 119.99985 * 359.97371 * 12 11 10 14 14 C 1.38252 * 120.00162 * 359.97438 * 13 12 11 15 Xx 1.80996 * 120.00400 * 179.97438 * 14 13 12 16 15 F 9.17883 * 106.22869 * 206.49715 * 5 1 2 17 16 F 1.61000 * 89.99780 * 314.99740 * 15 14 13 18 17 F 1.61000 * 90.00220 * 134.99740 * 15 14 13 19 18 F 1.60998 * 89.99925 * 44.99463 * 15 14 13 20 19 F 1.61002 * 90.00123 * 224.99789 * 15 14 13 21 20 C 1.38219 * 119.99532 * 359.80730 * 14 13 12 22 21 C 1.50111 * 123.61059 * 180.39437 * 5 4 2 23 22 C 1.53000 * 110.12518 * 342.80505 * 22 5 4 24 23 C 1.53342 * 108.55353 * 49.94772 * 23 22 5 25 24 C 1.50112 * 118.19432 * 264.97272 * 4 2 1 26 25 H 0.97000 * 119.99954 * 0.02562 * 8 6 5 27 26 H 1.09004 * 109.46828 * 300.00236 * 9 8 6 28 27 H 1.09005 * 109.47085 * 60.00178 * 9 8 6 29 28 H 1.08004 * 119.99537 * 359.97438 * 11 10 9 30 29 H 1.07995 * 120.00095 * 179.97438 * 12 11 10 31 30 H 1.08002 * 119.99755 * 179.97438 * 13 12 11 32 31 H 1.08006 * 119.99608 * 180.02562 * 21 14 13 33 32 H 1.09001 * 109.36361 * 103.00515 * 22 5 4 34 33 H 1.08999 * 109.36387 * 222.60769 * 22 5 4 35 34 H 1.09004 * 109.62626 * 169.67056 * 23 22 5 36 35 H 1.09000 * 109.62070 * 290.22799 * 23 22 5 37 36 H 1.09002 * 109.62742 * 51.30398 * 24 23 22 38 37 H 1.09000 * 109.62207 * 171.86776 * 24 23 22 39 38 H 1.08994 * 109.70785 * 282.98045 * 25 4 2 40 39 H 1.09007 * 109.11030 * 42.63477 * 25 4 2 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 1.2228 0.0000 0.0000 3 8 1.8342 1.0590 0.0000 4 6 1.9600 -1.2769 0.0061 5 6 2.1897 -1.8748 -1.1583 6 6 1.6999 -1.2181 -2.3895 7 8 1.2004 -0.1121 -2.3306 8 7 1.8078 -1.8465 -3.5769 9 6 1.3232 -1.1958 -4.7967 10 6 1.5591 -2.1022 -5.9773 11 6 2.7472 -2.0272 -6.6796 12 6 2.9635 -2.8583 -7.7630 13 6 1.9918 -3.7647 -8.1435 14 6 0.8038 -3.8406 -7.4404 15 9 -1.5972 -6.0855 -8.3819 16 9 -0.2596 -4.6044 -9.4784 17 9 -0.6781 -5.4496 -6.3996 18 9 0.6566 -6.1670 -8.0991 19 9 -1.5944 -3.8869 -7.7790 20 6 0.5895 -3.0127 -6.3545 21 6 2.9193 -3.1798 -1.2927 22 6 3.7015 -3.4798 -0.0124 23 6 2.7591 -3.3127 1.1856 24 6 2.4150 -1.8268 1.3266 25 1 2.2064 -2.7296 -3.6238 26 1 0.2562 -0.9940 -4.7015 27 1 1.8585 -0.2580 -4.9455 28 1 3.5063 -1.3187 -6.3825 29 1 3.8916 -2.7994 -8.3120 30 1 2.1606 -4.4137 -8.9901 31 1 -0.3384 -3.0722 -5.8050 32 1 2.2002 -3.9790 -1.4724 33 1 3.6106 -3.1224 -2.1334 34 1 4.0762 -4.5029 -0.0436 35 1 4.5358 -2.7841 0.0783 36 1 1.8490 -3.8889 1.0187 37 1 3.2545 -3.6602 2.0923 38 1 3.2957 -1.2827 1.6676 39 1 1.6145 -1.7090 2.0572 RHF calculation, no. of doubly occupied orbitals= 67 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