Wall clock time and date at job start Mon Jan 13 2020 18:46:23 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 1.53003 * 1 3 3 O 1.42899 * 109.47049 * 2 1 4 4 C 1.42904 * 113.99586 * 262.45147 * 3 2 1 5 5 C 1.52999 * 109.46911 * 95.41740 * 4 3 2 6 6 C 1.50699 * 109.46980 * 215.41164 * 4 3 2 7 7 O 1.21285 * 119.99905 * 0.02562 * 6 4 3 8 8 N 1.34770 * 120.00096 * 179.97438 * 6 4 3 9 9 C 1.46502 * 120.00243 * 180.02562 * 8 6 4 10 10 C 1.50699 * 109.47275 * 180.02562 * 9 8 6 11 11 C 1.38211 * 119.99715 * 270.27487 * 10 9 8 12 12 C 1.38258 * 119.99952 * 180.02562 * 11 10 9 13 13 C 1.38209 * 119.99857 * 359.97227 * 12 11 10 14 14 C 1.38246 * 120.00414 * 359.97438 * 13 12 11 15 Xx 1.81002 * 120.00538 * 179.97438 * 14 13 12 16 15 F 9.19549 * 143.80564 * 181.14627 * 4 1 2 17 16 F 1.61005 * 89.99841 * 314.99961 * 15 14 13 18 17 F 1.61003 * 90.00082 * 134.99621 * 15 14 13 19 18 F 1.61003 * 89.99682 * 44.99778 * 15 14 13 20 19 F 1.60993 * 90.00241 * 224.99850 * 15 14 13 21 20 C 1.38221 * 119.99937 * 359.80752 * 14 13 12 22 21 C 1.50702 * 109.46903 * 119.99710 * 2 1 3 23 22 O 1.21924 * 119.99653 * 65.00037 * 22 2 1 24 23 O 1.21913 * 120.00330 * 244.99784 * 22 2 1 25 24 H 1.09002 * 109.47005 * 305.25658 * 1 2 3 26 25 H 1.08999 * 109.47197 * 65.25966 * 1 2 3 27 26 H 1.09002 * 109.47492 * 185.25959 * 1 2 3 28 27 H 1.08999 * 109.46935 * 239.99523 * 2 1 3 29 28 H 1.08997 * 109.47469 * 335.41630 * 4 3 2 30 29 H 1.08998 * 109.46936 * 179.68010 * 5 4 3 31 30 H 1.09006 * 109.47197 * 299.67566 * 5 4 3 32 31 H 1.09006 * 109.47369 * 59.67711 * 5 4 3 33 32 H 0.97008 * 120.00131 * 0.02562 * 8 6 4 34 33 H 1.08997 * 109.47209 * 300.00692 * 9 8 6 35 34 H 1.08997 * 109.47035 * 60.00465 * 9 8 6 36 35 H 1.07999 * 120.00185 * 359.97438 * 11 10 9 37 36 H 1.08007 * 119.99748 * 179.97438 * 12 11 10 38 37 H 1.08003 * 119.99653 * 179.97438 * 13 12 11 39 38 H 1.07998 * 120.00342 * 180.02562 * 21 14 13 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 1.5300 0.0000 0.0000 3 8 2.0063 1.3473 0.0000 4 6 2.3617 1.8380 -1.2942 5 6 1.1810 2.6074 -1.8898 6 6 3.5504 2.7565 -1.1741 7 8 4.0449 2.9695 -0.0873 8 7 4.0647 3.3404 -2.2745 9 6 5.2207 4.2329 -2.1579 10 6 5.5954 4.7505 -3.5227 11 6 6.4981 4.0525 -4.3026 12 6 6.8423 4.5277 -5.5545 13 6 6.2833 5.7003 -6.0263 14 6 5.3796 6.3980 -5.2467 15 9 3.9940 9.2992 -6.4151 16 9 6.0973 8.4214 -6.3686 17 9 3.1988 7.4467 -5.3599 18 9 4.3863 7.2357 -7.2911 19 9 4.9098 8.6324 -4.4374 20 6 5.0320 5.9206 -3.9970 21 6 2.0323 -0.7104 1.2305 22 8 1.8147 -1.9009 1.3786 23 8 2.6562 -0.0947 2.0779 24 1 -0.3633 0.5932 0.8392 25 1 -0.3633 0.4301 -0.9333 26 1 -0.3634 -1.0233 0.0942 27 1 1.8933 -0.5139 -0.8899 28 1 2.6142 1.0000 -1.9439 29 1 1.4540 2.9865 -2.8746 30 1 0.3228 1.9416 -1.9820 31 1 0.9248 3.4421 -1.2372 32 1 3.6695 3.1698 -3.1438 33 1 4.9685 5.0711 -1.5084 34 1 6.0616 3.6846 -1.7334 35 1 6.9352 3.1364 -3.9337 36 1 7.5480 3.9824 -6.1637 37 1 6.5526 6.0717 -7.0040 38 1 4.3257 6.4653 -3.3881 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