Wall clock time and date at job start Tue Jan 14 2020 13:34:31 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 C 1.53005 * 1 3 3 C 1.50702 * 109.45936 * 2 1 4 4 O 1.21923 * 120.00083 * 59.99609 * 3 2 1 5 5 O 1.21918 * 120.00207 * 239.99735 * 3 2 1 6 6 C 1.53039 * 109.45868 * 119.95793 * 2 1 3 7 7 C 1.53193 * 109.31370 * 58.65508 * 6 2 1 8 8 N 1.46925 * 108.77474 * 54.63348 * 7 6 2 9 9 C 1.34776 * 120.63066 * 126.41338 * 8 7 6 10 10 O 1.21592 * 119.99889 * 354.75986 * 9 8 7 11 11 N 1.34779 * 120.00266 * 174.76616 * 9 8 7 12 12 C 1.39940 * 120.00329 * 185.30030 * 11 9 8 13 13 C 1.38842 * 120.07049 * 33.36258 * 12 11 9 14 14 C 1.38131 * 119.92989 * 179.97438 * 13 12 11 15 15 C 1.38253 * 120.07244 * 0.02562 * 14 13 12 16 16 C 1.38300 * 120.13911 * 0.02562 * 15 14 13 17 Xx 1.81006 * 119.96759 * 179.97438 * 16 15 14 18 17 F 8.90207 * 147.28621 * 282.09928 * 8 1 2 19 18 F 1.61003 * 89.99944 * 315.00219 * 17 16 15 20 19 F 1.60997 * 89.99913 * 134.99801 * 17 16 15 21 20 F 1.61008 * 89.99689 * 44.99991 * 17 16 15 22 21 F 1.60992 * 90.00080 * 224.99920 * 17 16 15 23 22 C 1.38089 * 120.07036 * 359.69841 * 16 15 14 24 23 C 1.46931 * 118.74156 * 306.39293 * 8 7 6 25 24 C 1.53035 * 109.46081 * 240.02809 * 2 1 3 26 25 H 1.09001 * 109.46966 * 179.97438 * 1 2 3 27 26 H 1.08996 * 109.47384 * 299.97639 * 1 2 3 28 27 H 1.09003 * 109.47064 * 59.97636 * 1 2 3 29 28 H 1.09003 * 109.49667 * 178.60986 * 6 2 1 30 29 H 1.09003 * 109.49747 * 298.70219 * 6 2 1 31 30 H 1.08994 * 109.58844 * 174.42034 * 7 6 2 32 31 H 1.09006 * 109.58776 * 294.84796 * 7 6 2 33 32 H 0.97006 * 119.99420 * 5.29743 * 11 9 8 34 33 H 1.08004 * 120.03657 * 359.95635 * 13 12 11 35 34 H 1.08009 * 119.96283 * 180.02562 * 14 13 12 36 35 H 1.08001 * 119.93043 * 179.97438 * 15 14 13 37 36 H 1.08000 * 120.03686 * 179.97438 * 23 16 15 38 37 H 1.08990 * 109.58589 * 173.38989 * 24 8 7 39 38 H 1.09003 * 109.58395 * 293.82318 * 24 8 7 40 39 H 1.08998 * 109.50130 * 61.29454 * 25 2 1 41 40 H 1.09003 * 109.49777 * 181.39482 * 25 2 1 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 1.5301 0.0000 0.0000 3 6 2.0321 1.4209 0.0000 4 8 1.7374 2.1716 0.9144 5 8 2.7330 1.8199 -0.9143 6 6 2.0399 -0.7206 1.2502 7 6 1.4996 -2.1540 1.2646 8 7 1.8625 -2.8089 0.0004 9 6 2.5156 -3.9878 0.0006 10 8 2.8942 -4.4730 1.0493 11 7 2.7493 -4.6290 -1.1617 12 6 3.3275 -5.9033 -1.1539 13 6 3.0523 -6.7858 -0.1180 14 6 3.6242 -8.0432 -0.1135 15 6 4.4703 -8.4231 -1.1388 16 6 4.7472 -7.5459 -2.1716 17 9 6.8422 -8.4946 -4.7030 18 9 6.8841 -8.6570 -2.4321 19 9 4.8282 -7.4389 -4.5903 20 9 5.1061 -9.4698 -3.5993 21 9 6.6061 -6.6260 -3.4232 22 6 4.1742 -6.2896 -2.1849 23 6 1.4996 -2.1543 -1.2640 24 6 2.0399 -0.7208 -1.2500 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3634 0.5134 0.8901 27 1 -0.3633 0.5142 -0.8898 28 1 3.1296 -0.7426 1.2384 29 1 1.6958 -0.1931 2.1399 30 1 1.9382 -2.7015 2.0988 31 1 0.4146 -2.1345 1.3676 32 1 2.5165 -4.2070 -2.0036 33 1 2.3920 -6.4895 0.6836 34 1 3.4102 -8.7303 0.6919 35 1 4.9165 -9.4066 -1.1328 36 1 4.3912 -5.6050 -2.9914 37 1 1.9383 -2.7020 -2.0980 38 1 0.4146 -2.1349 -1.3671 39 1 1.6958 -0.1937 -2.1398 40 1 3.1296 -0.7429 -1.2382 RHF calculation, no. of doubly occupied orbitals= 68 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