Wall clock time and date at job start Mon Jan 13 2020 19:12:18 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 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.52994 * 109.47363 * 180.02562 * 5 4 2 7 7 C 1.53003 * 109.46837 * 180.02562 * 6 5 4 8 8 C 1.53003 * 109.47020 * 180.02562 * 7 6 5 9 9 C 1.50693 * 109.47293 * 179.97438 * 8 7 6 10 10 O 1.21284 * 120.00296 * 0.02562 * 9 8 7 11 11 N 1.34780 * 120.00285 * 179.97438 * 9 8 7 12 12 C 1.46499 * 120.00349 * 180.02562 * 11 9 8 13 13 C 1.50702 * 109.47215 * 180.02562 * 12 11 9 14 14 C 1.38208 * 119.99711 * 270.27043 * 13 12 11 15 15 C 1.38256 * 119.99886 * 180.02562 * 14 13 12 16 16 C 1.38208 * 119.99923 * 359.97438 * 15 14 13 17 17 C 1.38252 * 120.00350 * 359.97438 * 16 15 14 18 Xx 1.80994 * 120.00497 * 179.97438 * 17 16 15 19 18 F 9.19545 * 152.59015 * 100.72546 * 8 1 2 20 19 F 1.61004 * 89.99969 * 314.99983 * 18 17 16 21 20 F 1.60996 * 90.00188 * 134.99916 * 18 17 16 22 21 F 1.61006 * 90.00071 * 44.99724 * 18 17 16 23 22 F 1.60995 * 90.00174 * 224.99923 * 18 17 16 24 23 C 1.38218 * 119.99691 * 359.80943 * 17 16 15 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 28 27 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 29 28 H 1.08998 * 109.46965 * 299.99911 * 6 5 4 30 29 H 1.08994 * 109.47339 * 60.00450 * 6 5 4 31 30 H 1.08998 * 109.46943 * 299.99523 * 7 6 5 32 31 H 1.08994 * 109.47547 * 60.00230 * 7 6 5 33 32 H 1.08996 * 109.47187 * 300.00266 * 8 7 6 34 33 H 1.09008 * 109.46785 * 59.99615 * 8 7 6 35 34 H 0.97003 * 119.99349 * 0.02562 * 11 9 8 36 35 H 1.09004 * 109.46609 * 300.00236 * 12 11 9 37 36 H 1.09000 * 109.47206 * 59.99373 * 12 11 9 38 37 H 1.08007 * 120.00443 * 359.97438 * 14 13 12 39 38 H 1.08004 * 119.99897 * 179.97438 * 15 14 13 40 39 H 1.08001 * 120.00158 * 179.97438 * 16 15 14 41 40 H 1.07995 * 120.00124 * 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 1.7437 -3.7929 0.0191 7 6 0.7495 -4.9559 0.0246 8 6 1.5145 -6.2809 0.0321 9 6 0.5354 -7.4263 0.0381 10 8 -0.6571 -7.2048 0.0361 11 7 0.9846 -8.6970 0.0448 12 6 0.0327 -9.8105 0.0500 13 6 0.7863 -11.1156 0.0576 14 6 1.1376 -11.7176 -1.1359 15 6 1.8285 -12.9151 -1.1290 16 6 2.1683 -13.5100 0.0713 17 6 1.8178 -12.9073 1.2652 18 9 2.6622 -14.3798 4.2328 19 9 1.7703 -15.1109 2.2701 20 9 2.7541 -12.2624 3.4042 21 9 3.7434 -13.9747 2.2756 22 9 0.7811 -13.3987 3.3987 23 6 1.1311 -11.7078 1.2583 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.3523 -2.4058 0.9022 27 1 0.3517 -2.4146 -0.8779 28 1 2.3703 -3.8552 -0.8706 29 1 2.3704 -3.8460 0.9094 30 1 0.1226 -4.8937 0.9141 31 1 0.1232 -4.9027 -0.8658 32 1 2.1418 -6.3433 -0.8571 33 1 2.1407 -6.3338 0.9229 34 1 1.9384 -8.8741 0.0460 35 1 -0.5943 -9.7482 0.9395 36 1 -0.5937 -9.7573 -0.8404 37 1 0.8717 -11.2529 -2.0740 38 1 2.1026 -13.3857 -2.0617 39 1 2.7076 -14.4457 0.0767 40 1 0.8569 -11.2372 2.1909 RHF calculation, no. of doubly occupied orbitals= 66 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