Wall clock time and date at job start Wed Jan 15 2020 10:01:28 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= 0 * 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 1.53000 * 1 3 3 C 1.53000 * 109.47081 * 2 1 4 4 C 1.53002 * 109.46569 * 179.97438 * 3 2 1 5 5 C 1.53006 * 109.46791 * 174.96640 * 4 3 2 6 6 C 1.50701 * 109.47274 * 296.96156 * 5 4 3 7 7 O 1.21922 * 120.00061 * 109.99718 * 6 5 4 8 8 O 1.21920 * 119.99826 * 289.99946 * 6 5 4 9 9 N 1.46904 * 109.46796 * 56.95978 * 5 4 3 10 10 H 1.00904 * 109.47320 * 294.46809 * 9 5 4 11 11 C 1.46904 * 109.47206 * 174.46381 * 9 5 4 12 12 C 1.46900 * 109.47191 * 54.46607 * 9 5 4 13 13 C 1.50701 * 109.47095 * 185.30956 * 12 9 5 14 14 C 1.38213 * 119.99984 * 270.26951 * 13 12 9 15 15 C 1.38256 * 120.00411 * 179.97438 * 14 13 12 16 16 C 1.38217 * 119.99394 * 359.97438 * 15 14 13 17 17 C 1.38247 * 120.00309 * 359.97027 * 16 15 14 18 Xx 1.81009 * 120.00123 * 179.97438 * 17 16 15 19 18 F 7.48748 * 63.06053 * 60.46446 * 2 1 3 20 19 F 1.61008 * 89.99873 * 315.00161 * 18 17 16 21 20 F 1.60998 * 89.99859 * 135.00403 * 18 17 16 22 21 F 1.61001 * 89.99677 * 45.00207 * 18 17 16 23 22 F 1.61002 * 89.99976 * 225.00273 * 18 17 16 24 23 C 1.38213 * 120.00019 * 359.81963 * 17 16 15 25 24 H 1.08996 * 109.47284 * 300.00307 * 1 2 3 26 25 H 1.09001 * 109.47310 * 60.00263 * 1 2 3 27 26 H 1.09003 * 109.47490 * 180.02562 * 1 2 3 28 27 H 1.08999 * 109.46793 * 119.99773 * 2 1 3 29 28 H 1.08996 * 109.47284 * 239.99693 * 2 1 3 30 29 H 1.08999 * 109.47122 * 299.99572 * 3 2 1 31 30 H 1.09000 * 109.46995 * 60.00105 * 3 2 1 32 31 H 1.09001 * 109.47402 * 294.96416 * 4 3 2 33 32 H 1.08996 * 109.47570 * 54.97482 * 4 3 2 34 33 H 1.08990 * 109.47138 * 176.95871 * 5 4 3 35 34 H 1.09004 * 109.46618 * 59.99879 * 11 9 5 36 35 H 1.09000 * 109.47283 * 179.97438 * 11 9 5 37 36 H 1.08993 * 109.46840 * 300.00503 * 11 9 5 38 37 H 1.08997 * 109.47142 * 305.30714 * 12 9 5 39 38 H 1.09002 * 109.47044 * 65.30554 * 12 9 5 40 39 H 1.08003 * 119.99588 * 359.97438 * 14 13 12 41 40 H 1.07993 * 120.00150 * 179.97438 * 15 14 13 42 41 H 1.08001 * 119.99549 * 179.97438 * 16 15 14 43 42 H 1.08001 * 119.99983 * 179.97438 * 24 17 16 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 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4424 0.0006 5 6 4.0801 2.8793 -0.1259 6 6 3.6408 3.4537 -1.4481 7 8 2.7941 4.3303 -1.4807 8 8 4.1321 3.0418 -2.4851 9 7 3.5309 3.6919 0.9677 10 1 2.5296 3.7621 0.8646 11 6 4.1231 5.0357 0.9245 12 6 3.8473 3.0587 2.2549 13 6 3.1745 3.8198 3.3680 14 6 3.8298 4.8711 3.9810 15 6 3.2123 5.5697 5.0018 16 6 1.9394 5.2171 5.4090 17 6 1.2835 4.1663 4.7952 18 9 -1.8622 3.2905 5.8076 19 9 0.0790 3.8142 6.8674 20 9 -0.8453 3.5941 3.7907 21 9 -0.8083 5.2569 5.3457 22 9 0.0420 2.1514 5.3123 23 6 1.8991 3.4707 3.7717 24 1 -0.3633 0.5139 0.8899 25 1 -0.3634 0.5138 -0.8900 26 1 -0.3634 -1.0277 0.0005 27 1 1.8933 -0.5138 0.8900 28 1 1.8934 -0.5139 -0.8899 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.9330 1.0087 0.9325 32 1 3.9337 0.8524 -0.8406 33 1 5.1686 2.8846 -0.0712 34 1 3.8883 5.5055 -0.0307 35 1 3.7152 5.6388 1.7356 36 1 5.2046 4.9598 1.0359 37 1 3.4897 2.0291 2.2509 38 1 4.9264 3.0680 2.4089 39 1 4.8242 5.1468 3.6624 40 1 3.7246 6.3908 5.4810 41 1 1.4573 5.7626 6.2068 42 1 1.3868 2.6495 3.2925 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). 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