Wall clock time and date at job start Wed Jan 15 2020 11:12:17 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 N 1.46896 * 1 3 3 C 1.46898 * 111.00284 * 2 1 4 4 C 1.50700 * 109.47173 * 293.95658 * 3 2 1 5 5 C 1.38212 * 119.99422 * 270.27197 * 4 3 2 6 6 C 1.38256 * 119.99516 * 180.02562 * 5 4 3 7 7 C 1.38216 * 120.00116 * 359.97316 * 6 5 4 8 8 C 1.38253 * 119.99841 * 359.97438 * 7 6 5 9 Xx 1.81003 * 119.99900 * 179.97438 * 8 7 6 10 9 F 7.25782 * 53.94320 * 330.78482 * 2 1 3 11 10 F 1.61000 * 90.00138 * 314.99975 * 9 8 7 12 11 F 1.60997 * 89.99985 * 135.00292 * 9 8 7 13 12 F 1.61002 * 90.00193 * 45.00139 * 9 8 7 14 13 F 1.60996 * 90.00268 * 225.00187 * 9 8 7 15 14 C 1.38208 * 120.00254 * 359.81751 * 8 7 6 16 15 C 1.46910 * 111.00254 * 123.95890 * 2 1 3 17 16 C 1.50694 * 109.47396 * 75.58561 * 16 2 1 18 17 C 1.37753 * 119.93428 * 254.50901 * 17 16 2 19 18 C 1.39831 * 119.86575 * 179.97438 * 18 17 16 20 19 C 1.47389 * 120.13206 * 180.02562 * 19 18 17 21 20 O 1.22312 * 120.00011 * 0.02562 * 20 19 18 22 21 O 1.22313 * 120.00162 * 179.97438 * 20 19 18 23 22 C 1.39791 * 119.73680 * 359.97438 * 19 18 17 24 23 C 1.37800 * 119.86225 * 0.02562 * 23 19 18 25 24 C 1.38671 * 120.13489 * 359.74042 * 24 23 19 26 25 F 1.35104 * 119.87013 * 180.02562 * 25 24 23 27 26 H 1.08994 * 109.46938 * 65.97869 * 1 2 3 28 27 H 1.09005 * 109.47307 * 185.98533 * 1 2 3 29 28 H 1.09003 * 109.47051 * 305.98360 * 1 2 3 30 29 H 1.08999 * 109.46855 * 53.95902 * 3 2 1 31 30 H 1.08999 * 109.47132 * 173.95590 * 3 2 1 32 31 H 1.08001 * 120.00864 * 359.97438 * 5 4 3 33 32 H 1.07995 * 120.00242 * 179.97438 * 6 5 4 34 33 H 1.08007 * 120.00152 * 179.97438 * 7 6 5 35 34 H 1.08002 * 120.00183 * 180.02562 * 15 8 7 36 35 H 1.08998 * 109.47294 * 195.59046 * 16 2 1 37 36 H 1.09006 * 109.46500 * 315.59147 * 16 2 1 38 37 H 1.07999 * 120.07132 * 359.95013 * 18 17 16 39 38 H 1.07994 * 120.06510 * 179.97438 * 23 19 18 40 39 H 1.08005 * 119.93086 * 179.97438 * 24 23 19 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 7 1.4690 0.0000 0.0000 3 6 1.9955 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4911 1.9602 -2.3815 6 6 2.1625 2.5805 -3.5725 7 6 0.9795 3.2872 -3.6803 8 6 0.1246 3.3732 -2.5971 9 9 -2.8029 5.1211 -2.8639 10 9 -0.6406 5.4982 -3.4731 11 9 -2.2079 3.1003 -2.0027 12 9 -1.7071 3.6091 -4.1648 13 9 -1.1415 4.9893 -1.3112 14 6 0.4511 2.7495 -1.4078 15 6 1.9955 -0.7661 1.1376 16 6 1.8454 -2.2402 0.8631 17 6 0.8692 -2.9643 1.5115 18 6 0.7308 -4.3319 1.2553 19 6 -0.3120 -5.1121 1.9453 20 8 -1.0588 -4.5633 2.7435 21 8 -0.4312 -6.3082 1.7191 22 6 1.5848 -4.9560 0.3413 23 6 2.5575 -4.2212 -0.3010 24 6 2.6867 -2.8642 -0.0464 25 9 3.6419 -2.1487 -0.6797 26 1 -0.3633 0.4183 -0.9386 27 1 -0.3634 -1.0221 0.1072 28 1 -0.3633 0.6038 0.8316 29 1 1.5612 1.9272 0.8310 30 1 3.0797 1.3443 0.1082 31 1 3.4157 1.4083 -2.2973 32 1 2.8300 2.5130 -4.4188 33 1 0.7229 3.7722 -4.6106 34 1 -0.2169 2.8163 -0.5618 35 1 3.0498 -0.5284 1.2790 36 1 1.4403 -0.5060 2.0388 37 1 0.2123 -2.4767 2.2166 38 1 1.4829 -6.0121 0.1398 39 1 3.2182 -4.7023 -1.0071 RHF calculation, no. of doubly occupied orbitals= 69 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