Wall clock time and date at job start Thu Jan 16 2020 21:51:30 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 H 1.09000 * 109.46568 * 54.99939 * 5 4 2 7 7 O 1.42898 * 109.47035 * 295.00753 * 5 4 2 8 8 C 1.52997 * 109.47352 * 175.00126 * 5 4 2 9 9 N 1.46500 * 109.46970 * 185.00396 * 8 5 4 10 10 S 1.65606 * 119.99920 * 165.00291 * 9 8 5 11 11 O 1.42103 * 106.40070 * 178.53945 * 10 9 8 12 12 O 1.42098 * 106.39912 * 311.45746 * 10 9 8 13 13 C 1.76198 * 107.21831 * 65.00102 * 10 9 8 14 14 C 1.38235 * 119.99716 * 270.27316 * 13 10 9 15 15 C 1.38234 * 120.00510 * 180.02562 * 14 13 10 16 16 C 1.38239 * 119.99335 * 359.97252 * 15 14 13 17 Xx 1.81004 * 119.99733 * 179.97438 * 16 15 14 18 17 F 9.79246 * 146.94718 * 62.39322 * 5 1 2 19 18 F 1.60998 * 89.99798 * 135.00033 * 17 16 15 20 19 F 1.61002 * 89.99828 * 315.00330 * 17 16 15 21 20 F 1.60994 * 89.99960 * 225.00122 * 17 16 15 22 21 F 1.61003 * 89.99910 * 45.00223 * 17 16 15 23 22 C 1.38228 * 120.00219 * 359.95837 * 16 15 14 24 23 C 1.38227 * 120.00436 * 89.99850 * 13 10 9 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 0.96700 * 114.00032 * 299.99226 * 7 5 4 28 27 H 1.08997 * 109.47040 * 305.00344 * 8 5 4 29 28 H 1.09004 * 109.46867 * 65.00456 * 8 5 4 30 29 H 0.97001 * 120.00274 * 344.99619 * 9 8 5 31 30 H 1.08007 * 120.00234 * 359.97438 * 14 13 10 32 31 H 1.07998 * 120.00523 * 179.97438 * 15 14 13 33 32 H 1.08006 * 120.00086 * 180.02562 * 23 16 15 34 33 H 1.08003 * 119.99922 * 0.20407 * 24 13 10 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 1 0.2942 -2.3653 -0.8298 7 8 0.2367 -2.4540 1.2334 8 6 1.7395 -3.7900 -0.1072 9 7 0.7841 -4.8947 -0.2216 10 16 1.2976 -6.3840 -0.7321 11 8 0.1583 -7.2329 -0.7032 12 8 2.0717 -6.1619 -1.9028 13 6 2.4080 -6.9999 0.4894 14 6 3.7594 -6.7237 0.3971 15 6 4.6308 -7.2072 1.3550 16 6 4.1507 -7.9665 2.4057 17 9 6.3049 -9.1619 4.7784 18 9 4.2704 -8.1460 4.8185 19 9 6.3130 -9.0544 2.5009 20 9 4.5713 -10.0382 3.5886 21 9 6.0121 -7.1622 3.7310 22 6 2.7992 -8.2414 2.4989 23 6 1.9273 -7.7543 1.5431 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.7830 -2.5415 2.0266 27 1 2.3740 -3.7652 -0.9931 28 1 2.3579 -3.9346 0.7787 29 1 -0.1493 -4.7538 0.0019 30 1 4.1346 -6.1308 -0.4241 31 1 5.6866 -6.9918 1.2826 32 1 2.4241 -8.8343 3.3200 33 1 0.8713 -7.9691 1.6159 RHF calculation, no. of doubly occupied orbitals= 64 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