Wall clock time and date at job start Wed Jan 15 2020 09:38:35 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 1.50706 * 1 3 3 C 1.36674 * 125.81552 * 2 1 4 4 C 1.46956 * 127.21944 * 0.02562 * 3 2 1 5 5 O 1.22369 * 119.99373 * 180.02562 * 4 3 2 6 6 O 1.22363 * 120.00143 * 359.97438 * 4 3 2 7 7 C 1.47132 * 105.55592 * 179.97438 * 3 2 1 8 8 C 1.34113 * 105.93698 * 0.02562 * 7 3 2 9 9 C 1.50699 * 125.40822 * 180.02562 * 8 7 3 10 10 N 1.46902 * 109.46967 * 89.99857 * 9 8 7 11 11 C 1.46904 * 111.00039 * 66.04871 * 10 9 8 12 12 C 1.46900 * 111.00002 * 190.00153 * 10 9 8 13 13 C 1.50698 * 109.47048 * 170.00194 * 12 10 9 14 14 C 1.38214 * 120.00177 * 270.26949 * 13 12 10 15 15 C 1.38251 * 120.00256 * 180.02562 * 14 13 12 16 16 C 1.38221 * 120.00122 * 359.97438 * 15 14 13 17 17 C 1.38250 * 119.99549 * 359.97438 * 16 15 14 18 Xx 1.81009 * 119.99708 * 179.97438 * 17 16 15 19 18 F 9.39846 * 112.04609 * 127.50426 * 8 1 2 20 19 F 1.61002 * 89.99858 * 315.00003 * 18 17 16 21 20 F 1.61003 * 89.99870 * 134.99777 * 18 17 16 22 21 F 1.61002 * 89.99744 * 44.99778 * 18 17 16 23 22 F 1.60998 * 89.99880 * 225.00073 * 18 17 16 24 23 C 1.38209 * 120.00639 * 359.80889 * 17 16 15 25 24 O 1.33543 * 125.82142 * 179.69278 * 2 1 3 26 25 H 1.09001 * 109.46953 * 180.28213 * 1 2 3 27 26 H 1.09000 * 109.47318 * 300.27810 * 1 2 3 28 27 H 1.09000 * 109.47161 * 60.28441 * 1 2 3 29 28 H 1.07993 * 127.02783 * 179.97438 * 7 3 2 30 29 H 1.08996 * 109.47259 * 209.99975 * 9 8 7 31 30 H 1.08996 * 109.47350 * 329.99955 * 9 8 7 32 31 H 1.09003 * 109.46953 * 59.99638 * 11 10 9 33 32 H 1.08996 * 109.47364 * 180.02562 * 11 10 9 34 33 H 1.09004 * 109.46705 * 299.99969 * 11 10 9 35 34 H 1.08998 * 109.47126 * 289.99793 * 12 10 9 36 35 H 1.08996 * 109.47442 * 50.00050 * 12 10 9 37 36 H 1.07999 * 119.99589 * 359.97438 * 14 13 12 38 37 H 1.07997 * 119.99959 * 179.97438 * 15 14 13 39 38 H 1.07991 * 120.00101 * 179.97438 * 16 15 14 40 39 H 1.08003 * 120.00276 * 180.02562 * 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 1.5071 0.0000 0.0000 3 6 2.3068 1.1083 0.0000 4 6 1.8780 2.5139 0.0005 5 8 2.7132 3.4083 0.0000 6 8 0.6860 2.7899 0.0006 7 6 3.6871 0.5988 0.0006 8 6 3.5861 -0.7385 0.0004 9 6 4.7450 -1.7017 0.0014 10 7 5.1203 -2.0149 1.3867 11 6 4.0497 -2.7555 2.0676 12 6 6.3867 -2.7578 1.4340 13 6 6.8637 -2.8470 2.8607 14 6 7.6834 -1.8618 3.3782 15 6 8.1215 -1.9439 4.6869 16 6 7.7393 -3.0109 5.4780 17 6 6.9186 -3.9959 4.9607 18 9 5.9715 -6.6412 6.9140 19 9 7.9333 -5.5470 6.5203 20 9 4.9041 -5.2402 5.4724 21 9 6.1019 -4.3822 7.2083 22 9 6.7356 -6.4050 4.7844 23 6 6.4770 -3.9115 3.6537 24 8 2.2886 -1.0828 0.0058 25 1 -0.3633 -1.0277 0.0051 26 1 -0.3634 0.5181 0.8875 27 1 -0.3633 0.5094 -0.8925 28 1 4.5958 1.1824 0.0004 29 1 4.4561 -2.6183 -0.5128 30 1 5.5938 -1.2495 -0.5116 31 1 3.8597 -3.6888 1.5374 32 1 4.3534 -2.9740 3.0913 33 1 3.1416 -2.1527 2.0791 34 1 6.2339 -3.7619 1.0386 35 1 7.1342 -2.2404 0.8327 36 1 7.9823 -1.0282 2.7600 37 1 8.7622 -1.1742 5.0912 38 1 8.0819 -3.0753 6.5002 39 1 5.8355 -4.6808 3.2497 RHF calculation, no. of doubly occupied orbitals= 67 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