Wall clock time and date at job start Wed Jan 15 2020 10:05:13 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 1.53006 * 1 3 3 C 1.50697 * 109.47239 * 2 1 4 4 C 1.35233 * 125.48670 * 260.28068 * 3 2 1 5 5 C 1.40192 * 107.20951 * 179.97438 * 4 3 2 6 6 C 1.37825 * 106.53274 * 0.02562 * 5 4 3 7 7 C 1.46125 * 126.09944 * 180.02562 * 6 5 4 8 8 O 1.22498 * 119.99893 * 0.02562 * 7 6 5 9 9 O 1.22496 * 120.00289 * 179.97438 * 7 6 5 10 10 O 1.33812 * 125.48997 * 79.97125 * 3 2 1 11 11 N 1.46902 * 109.46626 * 119.99840 * 2 1 3 12 12 C 1.46903 * 111.00170 * 306.04234 * 11 2 1 13 13 C 1.46890 * 111.00374 * 70.00094 * 11 2 1 14 14 C 1.50697 * 109.47465 * 169.99557 * 13 11 2 15 15 C 1.38206 * 120.00292 * 270.27289 * 14 13 11 16 16 C 1.38261 * 120.00391 * 179.97438 * 15 14 13 17 17 C 1.38214 * 119.99831 * 359.97438 * 16 15 14 18 18 C 1.38262 * 119.99656 * 359.97438 * 17 16 15 19 Xx 1.81002 * 119.99461 * 179.97438 * 18 17 16 20 19 F 8.58455 * 86.25147 * 118.99776 * 2 1 3 21 20 F 1.60996 * 90.00197 * 314.99960 * 19 18 17 22 21 F 1.61004 * 89.99921 * 134.99786 * 19 18 17 23 22 F 1.60997 * 90.00093 * 44.99956 * 19 18 17 24 23 F 1.61008 * 89.99766 * 224.99666 * 19 18 17 25 24 C 1.38206 * 120.00325 * 359.81384 * 18 17 16 26 25 H 1.09001 * 109.47002 * 60.00070 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00336 * 1 2 3 29 28 H 1.09000 * 109.47050 * 239.99664 * 2 1 3 30 29 H 1.08001 * 126.39609 * 359.97438 * 4 3 2 31 30 H 1.07997 * 126.73239 * 179.97438 * 5 4 3 32 31 H 1.08997 * 109.46958 * 59.99852 * 12 11 2 33 32 H 1.08998 * 109.47182 * 180.02562 * 12 11 2 34 33 H 1.09004 * 109.47203 * 300.00492 * 12 11 2 35 34 H 1.09002 * 109.47248 * 290.00101 * 13 11 2 36 35 H 1.09002 * 109.47150 * 49.99746 * 13 11 2 37 36 H 1.08001 * 119.99959 * 359.97438 * 15 14 13 38 37 H 1.07996 * 120.00298 * 179.97438 * 16 15 14 39 38 H 1.07993 * 120.00384 * 179.97438 * 17 16 15 40 39 H 1.08005 * 120.00128 * 180.02562 * 25 18 17 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 1.5301 0.0000 0.0000 3 6 2.0324 1.4208 0.0000 4 6 2.4694 2.0989 -1.0853 5 6 2.8426 3.3789 -0.6521 6 6 2.6096 3.4168 0.7058 7 6 2.8507 4.5555 1.5893 8 8 3.3009 5.5997 1.1336 9 8 2.6017 4.4663 2.7853 10 8 2.1125 2.2164 1.0729 11 7 2.0196 -0.6925 1.1995 12 6 1.4343 -0.1148 2.4167 13 6 1.7529 -2.1348 1.1205 14 6 2.4773 -2.8416 2.2370 15 6 3.7672 -3.2987 2.0435 16 6 4.4321 -3.9467 3.0680 17 6 3.8070 -4.1369 4.2859 18 6 2.5170 -3.6787 4.4798 19 9 0.9688 -4.1527 7.4923 20 9 2.2179 -5.4519 6.1030 21 9 1.1783 -2.4049 6.0463 22 9 3.0365 -3.4576 6.8356 23 9 0.3597 -4.3992 5.3136 24 6 1.8540 -3.0271 3.4571 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 2.5212 1.7244 -2.0970 30 1 3.2363 4.1782 -1.2625 31 1 0.3490 -0.2082 2.3776 32 1 1.8139 -0.6456 3.2897 33 1 1.7059 0.9386 2.4859 34 1 0.6813 -2.3118 1.2133 35 1 2.1025 -2.5170 0.1614 36 1 4.2558 -3.1497 1.0919 37 1 5.4398 -4.3043 2.9166 38 1 4.3260 -4.6434 5.0861 39 1 0.8465 -2.6688 3.6088 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