Wall clock time and date at job start Mon Jan 13 2020 18:20:05 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 1.21925 * 1 3 3 O 1.21925 * 119.99479 * 2 1 4 4 C 1.50699 * 120.00221 * 179.71983 * 2 1 3 5 5 C 1.54255 * 110.78931 * 270.38560 * 4 2 1 6 6 C 1.52328 * 112.59084 * 142.80042 * 5 4 2 7 7 C 1.54263 * 112.58659 * 0.02562 * 6 5 4 8 8 C 1.50699 * 110.79060 * 217.19866 * 7 6 5 9 9 O 1.21290 * 119.99767 * 34.99847 * 8 7 6 10 10 N 1.34769 * 120.00214 * 214.99757 * 8 7 6 11 11 C 1.39926 * 120.00317 * 175.36007 * 10 8 7 12 12 C 1.38854 * 120.06943 * 35.33630 * 11 10 8 13 13 C 1.38134 * 119.92796 * 180.02562 * 12 11 10 14 14 C 1.38253 * 120.07319 * 0.02562 * 13 12 11 15 15 C 1.38305 * 120.14190 * 359.97438 * 14 13 12 16 Xx 1.80996 * 119.96729 * 180.02562 * 15 14 13 17 16 F 9.86429 * 129.26870 * 230.78683 * 6 1 2 18 17 F 1.61003 * 90.00233 * 315.00589 * 16 15 14 19 18 F 1.60997 * 89.99972 * 135.00191 * 16 15 14 20 19 F 1.61004 * 90.00008 * 45.00207 * 16 15 14 21 20 F 1.61001 * 90.00321 * 225.00305 * 16 15 14 22 21 C 1.38096 * 120.06748 * 359.68507 * 15 14 13 23 22 S 1.83956 * 110.78782 * 23.55002 * 4 2 1 24 23 H 1.09003 * 110.69767 * 146.86205 * 4 2 1 25 24 H 1.09001 * 108.87047 * 263.62268 * 5 4 2 26 25 H 1.09009 * 108.86650 * 21.98610 * 5 4 2 27 26 H 1.08998 * 108.86917 * 120.81654 * 6 5 4 28 27 H 1.09003 * 108.87095 * 239.18933 * 6 5 4 29 28 H 1.09000 * 110.78859 * 93.92811 * 7 6 5 30 29 H 0.97002 * 120.00023 * 355.36004 * 10 8 7 31 30 H 1.07999 * 120.03477 * 359.97438 * 12 11 10 32 31 H 1.08005 * 119.95999 * 180.02562 * 13 12 11 33 32 H 1.08004 * 119.93112 * 179.97438 * 14 13 12 34 33 H 1.08002 * 120.03385 * 179.97438 * 22 15 14 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 1.0560 0.0000 4 6 1.9728 -1.3050 0.0064 5 6 2.2382 -1.7770 1.4508 6 6 2.1285 -3.2888 1.6019 7 6 1.7784 -3.9930 0.2748 8 6 0.8460 -5.1525 0.5143 9 8 0.0043 -5.0839 1.3849 10 7 0.9474 -6.2655 -0.2388 11 6 0.1482 -7.3782 0.0459 12 6 -1.1492 -7.2029 0.5086 13 6 -1.9354 -8.3034 0.7893 14 6 -1.4317 -9.5784 0.6104 15 6 -0.1398 -9.7565 0.1496 16 9 1.0954 -12.9144 -0.2911 17 9 -0.0932 -11.8647 1.3420 18 9 1.1222 -10.9911 -1.5089 19 9 -0.8580 -11.8650 -0.8025 20 9 1.8872 -10.9908 0.6356 21 6 0.6489 -8.6604 -0.1394 22 16 0.9339 -2.6621 -0.6741 23 1 2.9049 -1.2145 -0.5515 24 1 3.2403 -1.4651 1.7451 25 1 1.5152 -1.3030 2.1149 26 1 3.0798 -3.6766 1.9660 27 1 1.3548 -3.5145 2.3358 28 1 2.6817 -4.3244 -0.2373 29 1 1.5745 -6.2952 -0.9783 30 1 -1.5428 -6.2071 0.6497 31 1 -2.9447 -8.1676 1.1488 32 1 -2.0483 -10.4373 0.8310 33 1 1.6577 -8.8001 -0.4988 RHF calculation, no. of doubly occupied orbitals= 62 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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