Wall clock time and date at job start Tue Jan 14 2020 11:52:45 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 1.53005 * 1 3 3 C 1.53039 * 109.49560 * 2 1 4 4 C 1.53045 * 109.53570 * 181.31853 * 3 2 1 5 5 C 1.50693 * 109.49730 * 178.68385 * 4 3 2 6 6 O 1.21927 * 119.99878 * 150.00136 * 5 4 3 7 7 O 1.21926 * 120.00451 * 330.00358 * 5 4 3 8 8 C 1.53191 * 109.31288 * 298.63653 * 4 3 2 9 9 N 1.46924 * 108.77544 * 54.63819 * 8 4 3 10 10 C 1.34776 * 120.63584 * 126.41482 * 9 8 4 11 11 O 1.21589 * 119.99550 * 354.75890 * 10 9 8 12 12 N 1.34778 * 120.00397 * 174.76097 * 10 9 8 13 13 C 1.39945 * 120.00072 * 185.29695 * 12 10 9 14 14 C 1.38866 * 120.07015 * 33.36450 * 13 12 10 15 15 C 1.38112 * 119.92800 * 179.97438 * 14 13 12 16 16 C 1.38272 * 120.07283 * 0.02562 * 15 14 13 17 Xx 1.80995 * 119.93241 * 179.97438 * 16 15 14 18 17 F 9.67531 * 129.11350 * 247.80112 * 9 1 2 19 18 F 1.60997 * 90.00299 * 134.99970 * 17 16 15 20 19 F 1.61007 * 89.99995 * 314.99825 * 17 16 15 21 20 F 1.61004 * 90.00337 * 224.99981 * 17 16 15 22 21 F 1.61000 * 90.00233 * 44.99822 * 17 16 15 23 22 C 1.38286 * 120.14147 * 359.97367 * 16 15 14 24 23 C 1.38119 * 120.06570 * 359.79407 * 23 16 15 25 24 C 1.46936 * 118.73824 * 306.38661 * 9 8 4 26 25 H 1.08997 * 109.46828 * 300.15707 * 1 2 3 27 26 H 1.08998 * 109.47522 * 60.15540 * 1 2 3 28 27 H 1.08997 * 109.47214 * 180.16386 * 1 2 3 29 28 H 1.09007 * 109.49457 * 239.90401 * 2 1 3 30 29 H 1.08999 * 109.46449 * 301.33788 * 3 2 1 31 30 H 1.08994 * 109.45960 * 61.30563 * 3 2 1 32 31 H 1.09003 * 109.49526 * 58.62201 * 4 3 2 33 32 H 1.09001 * 109.58716 * 174.41730 * 8 4 3 34 33 H 1.08994 * 109.58913 * 294.84481 * 8 4 3 35 34 H 0.97004 * 119.99903 * 5.29347 * 12 10 9 36 35 H 1.08003 * 120.03352 * 359.96028 * 14 13 12 37 36 H 1.08007 * 119.95826 * 179.97438 * 15 14 13 38 37 H 1.07994 * 119.96683 * 180.02562 * 23 16 15 39 38 H 1.08004 * 120.03144 * 180.02562 * 24 23 16 40 39 H 1.08995 * 109.58515 * 293.82653 * 25 9 8 41 40 H 1.08996 * 109.58825 * 173.39480 * 25 9 8 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 2.0408 1.4427 0.0000 4 6 3.5709 1.4439 -0.0332 5 6 4.0721 2.8646 -0.0658 6 8 5.1485 3.1429 0.4348 7 8 3.4014 3.7359 -0.5926 8 6 4.1054 0.7417 1.2190 9 7 3.5047 -0.5965 1.3035 10 6 4.2812 -1.6913 1.4259 11 8 5.4914 -1.5874 1.3717 12 7 3.7162 -2.9013 1.6084 13 6 4.5215 -4.0209 1.8462 14 6 5.7074 -3.8868 2.5562 15 6 6.4996 -4.9938 2.7897 16 6 6.1133 -6.2344 2.3169 17 9 8.0804 -8.9708 2.8994 18 9 5.8511 -8.5329 3.0357 19 9 8.4586 -6.8321 2.2131 20 9 6.9703 -8.1407 1.0920 21 9 7.3394 -7.2243 4.1568 22 6 4.9330 -6.3713 1.6095 23 6 4.1339 -5.2690 1.3769 24 6 2.0413 -0.7186 1.2526 25 1 -0.3633 0.5163 0.8886 26 1 -0.3634 0.5114 -0.8913 27 1 -0.3633 -1.0276 0.0029 28 1 1.8938 -0.5153 -0.8890 29 1 1.6582 1.9634 -0.8778 30 1 1.6968 1.9496 0.9015 31 1 3.9159 0.9159 -0.9222 32 1 5.1897 0.6519 1.1529 33 1 3.8377 1.3189 2.1040 34 1 2.7514 -2.9961 1.5750 35 1 6.0100 -2.9179 2.9252 36 1 7.4223 -4.8900 3.3415 37 1 4.6338 -7.3417 1.2419 38 1 3.2119 -5.3766 0.8247 39 1 1.6054 -0.2604 2.1403 40 1 1.7638 -1.7717 1.2086 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