Wall clock time and date at job start Fri Jan 17 2020 00:49:25 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.53006 * 1 3 3 C 1.50699 * 109.46866 * 2 1 4 4 C 1.36672 * 125.82013 * 90.28060 * 3 2 1 5 5 C 1.46953 * 127.21766 * 0.02562 * 4 3 2 6 6 O 1.22374 * 119.99474 * 179.97438 * 5 4 3 7 7 O 1.22364 * 120.00472 * 359.97438 * 5 4 3 8 8 C 1.47131 * 105.55882 * 179.97438 * 4 3 2 9 9 C 1.34118 * 105.93750 * 0.02562 * 8 4 3 10 10 C 1.50698 * 125.41053 * 180.02562 * 9 8 4 11 11 N 1.46906 * 109.46764 * 89.99837 * 10 9 8 12 12 C 1.46897 * 110.99587 * 66.05414 * 11 10 9 13 13 C 1.46902 * 110.99468 * 189.99940 * 11 10 9 14 14 C 1.50705 * 109.46597 * 170.00299 * 13 11 10 15 15 C 1.38212 * 120.00055 * 270.27564 * 14 13 11 16 16 C 1.38259 * 119.99757 * 180.02562 * 15 14 13 17 17 C 1.38214 * 120.00042 * 359.97438 * 16 15 14 18 18 C 1.38248 * 120.00183 * 359.97438 * 17 16 15 19 Xx 1.81002 * 120.00013 * 179.97438 * 18 17 16 20 19 F 9.39841 * 125.56399 * 49.36523 * 9 1 2 21 20 F 1.61000 * 89.99655 * 314.99262 * 19 18 17 22 21 F 1.60999 * 90.00023 * 134.99646 * 19 18 17 23 22 F 1.60999 * 90.00103 * 44.99496 * 19 18 17 24 23 F 1.60999 * 89.99897 * 224.99496 * 19 18 17 25 24 C 1.38221 * 120.00030 * 359.80783 * 18 17 16 26 25 O 1.33549 * 125.81802 * 269.97259 * 3 2 1 27 26 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 28 27 H 1.08993 * 109.46955 * 300.00219 * 1 2 3 29 28 H 1.09000 * 109.47050 * 60.00048 * 1 2 3 30 29 H 1.09000 * 109.47050 * 119.99952 * 2 1 3 31 30 H 1.09001 * 109.46801 * 240.00064 * 2 1 3 32 31 H 1.07997 * 127.03051 * 179.97438 * 8 4 3 33 32 H 1.08993 * 109.47671 * 210.00358 * 10 9 8 34 33 H 1.09000 * 109.47072 * 330.00534 * 10 9 8 35 34 H 1.08996 * 109.47583 * 59.99215 * 12 11 10 36 35 H 1.09001 * 109.47168 * 179.97438 * 12 11 10 37 36 H 1.09000 * 109.47001 * 299.99389 * 12 11 10 38 37 H 1.09000 * 109.47689 * 290.00357 * 13 11 10 39 38 H 1.09002 * 109.47120 * 50.01004 * 13 11 10 40 39 H 1.07998 * 119.99748 * 359.97438 * 15 14 13 41 40 H 1.08001 * 119.99748 * 179.97438 * 16 15 14 42 41 H 1.08003 * 119.99614 * 179.97438 * 17 16 15 43 42 H 1.08001 * 120.00004 * 180.02562 * 25 18 17 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 2.0323 1.4208 0.0000 4 6 2.3040 2.1731 1.1082 5 6 2.1681 1.7665 2.5138 6 8 2.4510 2.5524 3.4081 7 8 1.7721 0.6421 2.7899 8 6 2.7623 3.4751 0.5987 9 6 2.7222 3.3821 -0.7387 10 6 3.1049 4.4759 -1.7020 11 7 4.5347 4.3685 -2.0218 12 6 4.8162 3.1335 -2.7658 13 6 4.9979 5.5479 -2.7651 14 6 6.5016 5.5223 -2.8613 15 6 7.2673 6.1209 -1.8787 16 6 8.6468 6.0978 -1.9673 17 6 9.2602 5.4757 -3.0382 18 6 8.4944 4.8760 -4.0206 19 9 10.0148 3.3353 -6.6670 20 9 10.2957 5.3155 -5.5795 21 9 8.2996 2.8082 -5.2674 22 9 10.3396 3.3575 -4.4181 23 9 8.2559 4.7661 -6.4288 24 6 7.1153 4.8951 -3.9297 25 8 2.2933 2.1575 -1.0829 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 1.8934 -0.5138 0.8900 30 1 1.8933 -0.5138 -0.8900 31 1 3.0677 4.3310 1.1822 32 1 2.5196 4.3765 -2.6160 33 1 2.9064 5.4464 -1.2472 34 1 4.2487 3.1324 -3.6964 35 1 5.8815 3.0793 -2.9901 36 1 4.5273 2.2724 -2.1631 37 1 4.5694 5.5373 -3.7673 38 1 4.6825 6.4522 -2.2447 39 1 6.7879 6.6074 -1.0421 40 1 9.2451 6.5660 -1.1996 41 1 10.3379 5.4580 -3.1076 42 1 6.5170 4.4262 -4.6970 RHF calculation, no. of doubly occupied orbitals= 70 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