Wall clock time and date at job start Mon Jan 13 2020 21:30:04 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 N 1.46501 * 1 3 3 C 1.46505 * 119.99790 * 2 1 4 4 C 1.50697 * 109.47285 * 90.00422 * 3 2 1 5 5 C 1.38212 * 120.00035 * 270.27381 * 4 3 2 6 6 C 1.38250 * 120.00321 * 179.97438 * 5 4 3 7 7 C 1.38217 * 119.99919 * 359.97438 * 6 5 4 8 8 C 1.38260 * 119.99981 * 359.97438 * 7 6 5 9 Xx 1.80997 * 120.00059 * 179.97438 * 8 7 6 10 9 F 7.25616 * 136.06154 * 81.64757 * 2 1 3 11 10 F 1.60994 * 90.00123 * 315.00263 * 9 8 7 12 11 F 1.61003 * 90.00104 * 134.99944 * 9 8 7 13 12 F 1.60998 * 90.00069 * 45.00186 * 9 8 7 14 13 F 1.60998 * 90.00003 * 224.99838 * 9 8 7 15 14 C 1.38213 * 119.99766 * 359.81592 * 8 7 6 16 15 C 1.34773 * 120.00374 * 180.02562 * 2 1 3 17 16 O 1.21616 * 120.00567 * 186.49158 * 16 2 1 18 17 C 1.47218 * 119.99754 * 6.48332 * 16 2 1 19 18 C 1.36979 * 126.62924 * 7.73222 * 18 16 2 20 19 C 1.41031 * 105.46530 * 179.97438 * 19 18 16 21 20 C 1.47423 * 126.28688 * 180.02562 * 20 19 18 22 21 O 1.22309 * 120.00196 * 0.02562 * 21 20 19 23 22 O 1.22316 * 119.99859 * 180.02562 * 21 20 19 24 23 N 1.32087 * 107.42353 * 359.97438 * 20 19 18 25 24 N 1.28452 * 110.46887 * 359.71411 * 24 20 19 26 25 C 1.46502 * 125.05033 * 180.02562 * 25 24 20 27 26 H 1.08996 * 109.47476 * 95.82160 * 1 2 3 28 27 H 1.08997 * 109.46902 * 215.82499 * 1 2 3 29 28 H 1.09001 * 109.46781 * 335.82084 * 1 2 3 30 29 H 1.09004 * 109.46930 * 210.00576 * 3 2 1 31 30 H 1.08998 * 109.47140 * 330.00049 * 3 2 1 32 31 H 1.08007 * 119.99644 * 359.97438 * 5 4 3 33 32 H 1.07998 * 120.00420 * 179.97438 * 6 5 4 34 33 H 1.08006 * 120.00414 * 179.97438 * 7 6 5 35 34 H 1.08004 * 119.99732 * 179.97438 * 15 8 7 36 35 H 1.07996 * 127.26466 * 359.97438 * 19 18 16 37 36 H 1.08994 * 109.47477 * 94.40008 * 26 25 24 38 37 H 1.08997 * 109.46998 * 214.40640 * 26 25 24 39 38 H 1.09008 * 109.46787 * 334.40537 * 26 25 24 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 1.5247 2.4971 2.0743 6 6 1.7549 2.8957 3.3779 7 6 2.9089 2.5006 4.0278 8 6 3.8328 1.7062 3.3745 9 9 6.6901 0.7314 4.9815 10 9 5.5473 2.6886 4.7757 11 9 5.1415 -0.3101 3.6751 12 9 4.4824 0.8251 5.5355 13 9 6.2064 1.5534 2.9152 14 6 3.6006 1.3041 2.0727 15 6 2.1390 -1.1671 -0.0005 16 8 3.3493 -1.1706 0.1185 17 6 1.4100 -2.4379 -0.1451 18 6 0.0794 -2.5886 -0.4335 19 6 -0.1429 -3.9809 -0.4668 20 6 -1.4261 -4.6533 -0.7397 21 8 -2.4282 -3.9897 -0.9664 22 8 -1.4887 -5.8749 -0.7395 23 7 1.0101 -4.5718 -0.2095 24 7 1.9320 -3.6965 -0.0246 25 6 3.3321 -4.0009 0.2808 26 1 -0.3634 -0.1042 -1.0223 27 1 -0.3633 -0.8332 0.6015 28 1 -0.3633 0.9375 0.4209 29 1 3.1499 1.1385 -0.5139 30 1 1.6084 2.0284 -0.5138 31 1 0.6227 2.8055 1.5665 32 1 1.0330 3.5159 3.8884 33 1 3.0890 2.8124 5.0461 34 1 4.3225 0.6839 1.5622 35 1 -0.6462 -1.8063 -0.6002 36 1 3.9108 -4.0144 -0.6426 37 1 3.7321 -3.2386 0.9493 38 1 3.3949 -4.9765 0.7632 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET