Wall clock time and date at job start Mon Jan 13 2020 18:44:32 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 O 2 2 C 1.21926 * 1 3 3 O 1.21919 * 120.00077 * 2 1 4 4 C 1.50697 * 119.99729 * 179.72167 * 2 1 3 5 5 C 1.52997 * 109.47399 * 0.46445 * 4 2 1 6 6 C 1.52991 * 112.85129 * 66.06997 * 5 4 2 7 7 C 1.50701 * 109.47008 * 64.54728 * 6 5 4 8 8 O 1.21278 * 120.00283 * 3.47454 * 7 6 5 9 9 N 1.34780 * 119.99853 * 183.46972 * 7 6 5 10 10 C 1.46499 * 119.99601 * 179.97438 * 9 7 6 11 11 C 1.50707 * 109.47052 * 180.02562 * 10 9 7 12 12 C 1.38214 * 119.99799 * 270.27518 * 11 10 9 13 13 C 1.38258 * 119.99702 * 179.97438 * 12 11 10 14 14 C 1.38215 * 119.99873 * 359.97438 * 13 12 11 15 15 C 1.38252 * 120.00074 * 359.97094 * 14 13 12 16 Xx 1.81002 * 119.99654 * 179.97438 * 15 14 13 17 16 F 9.98422 * 80.16634 * 275.19096 * 2 1 3 18 17 F 1.60999 * 90.00135 * 314.99918 * 16 15 14 19 18 F 1.61007 * 89.99885 * 135.00099 * 16 15 14 20 19 F 1.61002 * 90.00187 * 45.00248 * 16 15 14 21 20 F 1.61007 * 89.99833 * 224.99942 * 16 15 14 22 21 C 1.38206 * 120.00248 * 359.81811 * 15 14 13 23 22 C 1.53781 * 113.61342 * 197.38177 * 5 4 2 24 23 C 1.53784 * 87.08267 * 89.11398 * 23 5 4 25 24 C 1.53784 * 87.08330 * 25.43092 * 24 23 5 26 25 H 1.09001 * 109.46833 * 120.46328 * 4 2 1 27 26 H 1.09001 * 109.47178 * 240.46234 * 4 2 1 28 27 H 1.09002 * 109.47157 * 184.54468 * 6 5 4 29 28 H 1.09001 * 109.47594 * 304.54643 * 6 5 4 30 29 H 0.96998 * 120.00030 * 0.02562 * 9 7 6 31 30 H 1.09004 * 109.47527 * 300.00286 * 10 9 7 32 31 H 1.08997 * 109.47450 * 60.00556 * 10 9 7 33 32 H 1.07992 * 120.00150 * 359.97438 * 12 11 10 34 33 H 1.08002 * 119.99527 * 179.97438 * 13 12 11 35 34 H 1.08000 * 119.99530 * 179.97438 * 14 13 12 36 35 H 1.07999 * 120.00183 * 180.02562 * 22 15 14 37 36 H 1.08998 * 113.61441 * 203.66008 * 23 5 4 38 37 H 1.08994 * 113.61692 * 334.56398 * 23 5 4 39 38 H 1.08999 * 113.61564 * 139.98062 * 24 23 5 40 39 H 1.09001 * 113.61161 * 270.88352 * 24 23 5 41 40 H 1.08994 * 113.61688 * 220.02220 * 25 24 23 42 41 H 1.09001 * 113.61225 * 89.11691 * 25 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 0.9785 -2.4680 0.0003 6 6 0.1668 -2.5490 -1.2940 7 6 1.0894 -2.8480 -2.4476 8 8 2.2688 -3.0454 -2.2455 9 7 0.6036 -2.8962 -3.7039 10 6 1.5006 -3.1863 -4.8253 11 6 0.7148 -3.1814 -6.1113 12 6 0.1320 -4.3479 -6.5695 13 6 -0.5892 -4.3433 -7.7490 14 6 -0.7279 -3.1720 -8.4696 15 6 -0.1459 -2.0050 -8.0106 16 9 -0.4859 0.8901 -9.7972 17 9 0.0024 -1.2691 -10.3138 18 9 -0.6564 0.3264 -7.5956 19 9 -1.8947 -0.7791 -9.1540 20 9 1.2407 -0.1636 -8.7554 21 6 0.5714 -2.0086 -6.8293 22 6 1.5974 -3.8097 0.4267 23 6 1.2279 -3.4315 1.8708 24 6 0.1187 -2.5499 1.2728 25 1 2.6055 -1.3635 -0.8792 26 1 2.5931 -1.3621 0.9007 27 1 -0.5761 -3.3420 -1.2080 28 1 -0.3358 -1.5976 -1.4679 29 1 -0.3396 -2.7381 -3.8656 30 1 2.2801 -2.4259 -4.8733 31 1 1.9568 -4.1657 -4.6817 32 1 0.2401 -5.2630 -6.0062 33 1 -1.0443 -5.2549 -8.1072 34 1 -1.2910 -3.1686 -9.3912 35 1 1.0257 -1.0969 -6.4706 36 1 1.0571 -4.6787 0.0511 37 1 2.6716 -3.8701 0.2524 38 1 0.8511 -4.2685 2.4586 39 1 2.0044 -2.8664 2.3863 40 1 -0.0007 -1.5934 1.7814 41 1 -0.8258 -3.0746 1.1285 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