Wall clock time and date at job start Fri Jan 17 2020 01:05:05 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= 0 * 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 O 2 2 C 1.21925 * 1 3 3 O 1.21918 * 119.99888 * 2 1 4 4 C 1.50699 * 119.99959 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47008 * 359.97438 * 4 2 1 6 6 C 1.53006 * 109.46948 * 179.97438 * 5 4 2 7 7 C 1.53007 * 109.46983 * 179.97438 * 6 5 4 8 8 C 1.52997 * 109.46906 * 180.02562 * 7 6 5 9 9 C 1.52998 * 109.47239 * 180.02562 * 8 7 6 10 10 C 1.52997 * 109.47439 * 179.97438 * 9 8 7 11 11 C 1.52998 * 109.47071 * 179.97438 * 10 9 8 12 12 C 1.53006 * 109.46748 * 180.02562 * 11 10 9 13 13 N 1.46900 * 109.46897 * 180.02562 * 12 11 10 14 14 H 1.00902 * 109.47269 * 59.99587 * 13 12 11 15 15 H 1.00900 * 109.47429 * 299.99951 * 13 12 11 16 16 C 1.46902 * 109.47276 * 179.97438 * 13 12 11 17 17 C 1.50702 * 109.47083 * 179.97438 * 16 13 12 18 18 C 1.37949 * 120.06163 * 259.99721 * 17 16 13 19 19 C 1.38394 * 120.11684 * 179.70263 * 18 17 16 20 20 C 1.38347 * 120.25067 * 0.27905 * 19 18 17 21 21 C 1.37995 * 120.11853 * 359.97438 * 20 19 18 22 22 C 1.39379 * 119.87584 * 0.02562 * 21 20 19 23 Xx 1.56995 * 120.11865 * 179.97438 * 22 21 20 24 23 O 1.42000 * 120.00491 * 0.02562 * 23 22 21 25 24 O 1.41999 * 120.00100 * 179.97438 * 23 22 21 26 25 H 1.09000 * 109.47292 * 239.99851 * 4 2 1 27 26 H 1.08993 * 109.47202 * 119.99584 * 4 2 1 28 27 H 1.08995 * 109.47542 * 60.00383 * 5 4 2 29 28 H 1.08999 * 109.47400 * 299.99793 * 5 4 2 30 29 H 1.09006 * 109.46515 * 60.00452 * 6 5 4 31 30 H 1.08993 * 109.47393 * 299.99962 * 6 5 4 32 31 H 1.09000 * 109.46793 * 60.00240 * 7 6 5 33 32 H 1.08993 * 109.47188 * 300.00287 * 7 6 5 34 33 H 1.08999 * 109.47354 * 59.99768 * 8 7 6 35 34 H 1.09005 * 109.47172 * 300.00278 * 8 7 6 36 35 H 1.09000 * 109.46848 * 59.99595 * 9 8 7 37 36 H 1.09005 * 109.47044 * 300.00085 * 9 8 7 38 37 H 1.09010 * 109.46970 * 60.00097 * 10 9 8 39 38 H 1.08999 * 109.46943 * 300.00127 * 10 9 8 40 39 H 1.08995 * 109.47542 * 60.00509 * 11 10 9 41 40 H 1.08999 * 109.47400 * 299.99919 * 11 10 9 42 41 H 1.08997 * 109.47076 * 60.00368 * 12 11 10 43 42 H 1.08993 * 109.47219 * 299.99732 * 12 11 10 44 43 H 1.09006 * 109.46523 * 60.00276 * 16 13 12 45 44 H 1.08999 * 109.46875 * 300.00131 * 16 13 12 46 45 H 1.08002 * 119.94382 * 359.97438 * 18 17 16 47 46 H 1.08011 * 119.87385 * 180.25875 * 19 18 17 48 47 H 1.07992 * 119.94338 * 179.97438 * 20 19 18 49 48 H 1.07994 * 120.06424 * 180.02562 * 21 20 19 50 49 H 0.96693 * 114.00613 * 180.02562 * 24 23 22 51 50 H 0.96697 * 114.00151 * 180.02562 * 25 23 22 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0017 6 6 1.7435 -3.7930 0.0017 7 6 0.7492 -4.9560 0.0035 8 6 1.5142 -6.2810 0.0041 9 6 0.5200 -7.4439 0.0053 10 6 1.2850 -8.7689 0.0052 11 6 0.2907 -9.9318 0.0070 12 6 1.0558 -11.2568 0.0076 13 7 0.1012 -12.3734 0.0087 14 1 -0.4793 -12.3205 -0.8149 15 1 -0.4786 -12.3194 0.8328 16 6 0.8357 -13.6456 0.0087 17 6 -0.1437 -14.7911 0.0105 18 6 -0.4338 -15.4503 1.1870 19 6 -1.3376 -16.4984 1.1910 20 6 -1.9506 -16.8946 0.0158 21 6 -1.6638 -16.2456 -1.1678 22 6 -0.7544 -15.1894 -1.1777 23 8 -1.0515 -14.8514 -3.7289 24 8 0.5031 -13.3713 -2.5282 25 1 2.5994 -1.3625 0.8906 26 1 2.5993 -1.3633 -0.8893 27 1 0.3515 -2.4109 -0.8880 28 1 0.3522 -2.4097 0.8919 29 1 2.3708 -3.8504 0.8914 30 1 2.3695 -3.8512 -0.8886 31 1 0.1216 -4.8988 -0.8859 32 1 0.1235 -4.8977 0.8941 33 1 2.1416 -6.3379 0.8936 34 1 2.1403 -6.3395 -0.8863 35 1 -0.1070 -7.3867 -0.8845 36 1 -0.1063 -7.3856 0.8955 37 1 1.9123 -8.8263 0.8949 38 1 1.9110 -8.8270 -0.8852 39 1 -0.3369 -9.8747 -0.8823 40 1 -0.3349 -9.8736 0.8976 41 1 1.6831 -11.3138 0.8972 42 1 1.6817 -11.3154 -0.8828 43 1 1.4630 -13.7030 0.8983 44 1 1.4617 -13.7037 -0.8817 45 1 0.0419 -15.1453 2.1073 46 1 -1.5650 -17.0091 2.1152 47 1 -2.6548 -17.7133 0.0246 48 1 -2.1432 -16.5553 -2.0846 49 1 -0.7846 -14.3364 -4.5024 50 1 0.6416 -12.9774 -3.4004 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 No. of singly occupied orbitals= 1 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) 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