Wall clock time and date at job start Mon Jan 13 2020 19:08:05 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.46491 * 1 3 3 C 1.46503 * 120.00464 * 2 1 4 4 C 1.50702 * 109.46719 * 89.99812 * 3 2 1 5 5 C 1.38210 * 120.00249 * 270.27762 * 4 3 2 6 6 C 1.38250 * 120.00167 * 180.02562 * 5 4 3 7 7 C 1.38217 * 120.00104 * 359.97168 * 6 5 4 8 8 C 1.38259 * 119.99755 * 359.97438 * 7 6 5 9 Xx 1.81000 * 119.99833 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05961 * 81.65206 * 2 1 3 11 10 F 1.60998 * 90.00287 * 314.99908 * 9 8 7 12 11 F 1.61006 * 90.00017 * 134.99640 * 9 8 7 13 12 F 1.61002 * 90.00090 * 45.00083 * 9 8 7 14 13 F 1.60995 * 90.00215 * 224.99784 * 9 8 7 15 14 C 1.38209 * 119.99998 * 359.80943 * 8 7 6 16 15 C 1.34786 * 119.99857 * 180.02562 * 2 1 3 17 16 O 1.21276 * 120.00038 * 185.43511 * 16 2 1 18 17 C 1.50700 * 119.99832 * 5.43986 * 16 2 1 19 18 C 1.50708 * 110.01680 * 54.62072 * 18 16 2 20 19 O 1.21919 * 120.00240 * 51.06557 * 19 18 16 21 20 O 1.21926 * 119.99461 * 231.06870 * 19 18 16 22 21 C 1.54264 * 110.03362 * 176.06180 * 18 16 2 23 22 C 1.54887 * 104.19629 * 95.67369 * 22 18 16 24 23 C 1.54890 * 102.74835 * 37.94303 * 23 22 18 25 24 C 1.53871 * 110.03111 * 293.23083 * 18 16 2 26 25 H 1.09006 * 109.47437 * 95.37319 * 1 2 3 27 26 H 1.08992 * 109.47576 * 215.37699 * 1 2 3 28 27 H 1.09004 * 109.46996 * 335.38006 * 1 2 3 29 28 H 1.09000 * 109.47148 * 209.99667 * 3 2 1 30 29 H 1.09004 * 109.46802 * 330.00309 * 3 2 1 31 30 H 1.08001 * 119.99495 * 359.97107 * 5 4 3 32 31 H 1.08006 * 120.00392 * 179.97438 * 6 5 4 33 32 H 1.08001 * 120.00226 * 179.97438 * 7 6 5 34 33 H 1.08006 * 120.00249 * 180.02562 * 15 8 7 35 34 H 1.08998 * 110.48912 * 214.35371 * 22 18 16 36 35 H 1.09005 * 110.48140 * 336.99511 * 22 18 16 37 36 H 1.09000 * 110.75511 * 156.25662 * 23 22 18 38 37 H 1.09006 * 110.75738 * 279.63268 * 23 22 18 39 38 H 1.09003 * 110.48587 * 80.73496 * 24 23 22 40 39 H 1.08997 * 110.48635 * 203.37935 * 24 23 22 41 40 H 1.09002 * 110.03731 * 359.97438 * 25 18 16 42 41 H 1.09000 * 110.03454 * 121.43308 * 25 18 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 7 1.4649 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7037 1.4209 5 6 1.5246 2.4969 2.0744 6 6 1.7552 2.8964 3.3776 7 6 2.9096 2.5019 4.0273 8 6 3.8335 1.7075 3.3740 9 9 6.6898 0.7310 4.9817 10 9 5.5484 2.6912 4.7740 11 9 5.1429 -0.3083 3.6752 12 9 4.4843 0.8278 5.5353 13 9 6.2070 1.5551 2.9139 14 6 3.6008 1.3045 2.0726 15 6 2.1388 -1.1673 -0.0005 16 8 3.3475 -1.1697 0.0990 17 6 1.3903 -2.4694 -0.1248 18 6 0.5205 -2.4489 -1.3554 19 8 0.9975 -2.1401 -2.4341 20 8 -0.6603 -2.7412 -1.2721 21 6 2.3853 -3.6459 -0.1993 22 6 2.4832 -4.1536 1.2607 23 6 1.0272 -4.0126 1.7699 24 6 0.5268 -2.7025 1.1272 25 1 -0.3634 -0.0962 -1.0232 26 1 -0.3634 -0.8378 0.5949 27 1 -0.3633 0.9343 0.4281 28 1 3.1500 1.1383 -0.5138 29 1 1.6084 2.0284 -0.5138 30 1 0.6227 2.8054 1.5665 31 1 1.0333 3.5166 3.8882 32 1 3.0900 2.8143 5.0453 33 1 4.3223 0.6835 1.5623 34 1 2.0006 -4.4303 -0.8510 35 1 3.3583 -3.3009 -0.5494 36 1 2.8024 -5.1954 1.2868 37 1 3.1585 -3.5267 1.8432 38 1 0.4231 -4.8563 1.4363 39 1 1.0091 -3.9355 2.8570 40 1 0.6494 -1.8741 1.8250 41 1 -0.5213 -2.8018 0.8448 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