Wall clock time and date at job start Mon Jan 13 2020 19:41:31 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 1.46500 * 1 3 3 C 1.46508 * 119.99906 * 2 1 4 4 C 1.50699 * 109.46899 * 90.00045 * 3 2 1 5 5 C 1.38210 * 120.00399 * 270.27210 * 4 3 2 6 6 C 1.38254 * 120.00233 * 180.02562 * 5 4 3 7 7 C 1.38213 * 120.00021 * 359.97330 * 6 5 4 8 8 C 1.38255 * 119.99796 * 359.97438 * 7 6 5 9 Xx 1.81000 * 119.99899 * 179.97438 * 8 7 6 10 9 F 7.25611 * 136.06030 * 81.64897 * 2 1 3 11 10 F 1.61001 * 89.99944 * 314.99635 * 9 8 7 12 11 F 1.61000 * 90.00216 * 134.99320 * 9 8 7 13 12 F 1.61001 * 89.99911 * 44.99732 * 9 8 7 14 13 F 1.61001 * 90.00089 * 224.99732 * 9 8 7 15 14 C 1.38216 * 120.00438 * 359.80618 * 8 7 6 16 15 C 1.34771 * 120.00127 * 180.02562 * 2 1 3 17 16 O 1.21589 * 120.00236 * 185.79618 * 16 2 1 18 17 C 1.47456 * 119.99850 * 5.79776 * 16 2 1 19 18 C 1.37952 * 125.86141 * 7.23668 * 18 16 2 20 19 C 1.39393 * 107.49243 * 180.02562 * 19 18 16 21 20 C 1.38124 * 107.41410 * 359.97438 * 20 19 18 22 21 C 1.46905 * 125.93604 * 180.02562 * 21 20 19 23 22 O 1.22382 * 119.99636 * 359.97180 * 22 21 20 24 23 O 1.22383 * 120.00212 * 179.97438 * 22 21 20 25 24 N 1.36551 * 125.86281 * 186.92755 * 18 16 2 26 25 C 1.46503 * 125.65641 * 0.22863 * 25 18 16 27 26 H 1.09001 * 109.47249 * 95.88895 * 1 2 3 28 27 H 1.08996 * 109.47065 * 215.89331 * 1 2 3 29 28 H 1.09003 * 109.46892 * 335.88704 * 1 2 3 30 29 H 1.08993 * 109.46681 * 210.00335 * 3 2 1 31 30 H 1.08999 * 109.46656 * 330.00048 * 3 2 1 32 31 H 1.08000 * 119.99352 * 359.97438 * 5 4 3 33 32 H 1.07998 * 119.99924 * 179.97438 * 6 5 4 34 33 H 1.07994 * 120.00190 * 179.97438 * 7 6 5 35 34 H 1.07991 * 120.00526 * 180.02562 * 15 8 7 36 35 H 1.07991 * 126.25379 * 359.97438 * 19 18 16 37 36 H 1.07997 * 126.29817 * 179.97438 * 20 19 18 38 37 H 1.09001 * 109.47034 * 273.00880 * 26 25 18 39 38 H 1.09004 * 109.47209 * 33.00408 * 26 25 18 40 39 H 1.08998 * 109.47205 * 153.00345 * 26 25 18 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4971 2.0743 6 6 1.7553 2.8965 3.3777 7 6 2.9098 2.5022 4.0273 8 6 3.8336 1.7077 3.3739 9 9 6.6899 0.7313 4.9816 10 9 5.5485 2.6916 4.7737 11 9 5.1430 -0.3080 3.6752 12 9 4.4845 0.8282 5.5351 13 9 6.2070 1.5555 2.9136 14 6 3.6009 1.3046 2.0725 15 6 2.1389 -1.1671 -0.0005 16 8 3.3501 -1.1699 0.1058 17 6 1.4073 -2.4408 -0.1301 18 6 0.0605 -2.5757 -0.3970 19 6 -0.2244 -3.9397 -0.4357 20 6 0.9553 -4.6155 -0.1919 21 6 1.1184 -6.0745 -0.1407 22 8 0.1534 -6.8048 -0.3232 23 8 2.2191 -6.5598 0.0843 24 7 1.9476 -3.6893 -0.0124 25 6 3.3539 -3.9882 0.2692 26 1 -0.3634 -0.1054 -1.0222 27 1 -0.3633 -0.8325 0.6025 28 1 -0.3633 0.9380 0.4199 29 1 3.1498 1.1384 -0.5139 30 1 1.6084 2.0284 -0.5138 31 1 0.6227 2.8055 1.5665 32 1 1.0334 3.5167 3.8881 33 1 3.0902 2.8145 5.0452 34 1 4.3223 0.6837 1.5623 35 1 -0.6443 -1.7715 -0.5475 36 1 -1.1900 -4.3861 -0.6220 37 1 3.9133 -4.0180 -0.6659 38 1 3.7676 -3.2140 0.9155 39 1 3.4273 -4.9548 0.7675 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