Wall clock time and date at job start Fri Jan 17 2020 01:06:16 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 1.21917 * 1 3 3 O 1.21923 * 119.99952 * 2 1 4 4 C 1.50695 * 120.00073 * 180.02562 * 2 1 3 5 5 C 1.52996 * 109.47416 * 0.02562 * 4 2 1 6 6 C 1.52992 * 109.47561 * 180.02562 * 5 4 2 7 7 C 1.53006 * 109.47559 * 179.97438 * 6 5 4 8 8 C 1.53001 * 109.47432 * 180.02562 * 7 6 5 9 9 C 1.52996 * 109.47056 * 180.02562 * 8 7 6 10 10 C 1.53001 * 109.47056 * 180.02562 * 9 8 7 11 11 C 1.53006 * 109.47061 * 180.02562 * 10 9 8 12 12 C 1.52998 * 109.46709 * 179.97438 * 11 10 9 13 13 N 1.46905 * 109.46648 * 179.97438 * 12 11 10 14 14 H 1.00904 * 109.47047 * 60.00231 * 13 12 11 15 15 H 1.00897 * 109.47196 * 300.00019 * 13 12 11 16 16 C 1.46902 * 109.47071 * 179.97438 * 13 12 11 17 17 C 1.50696 * 109.47055 * 179.97438 * 16 13 12 18 18 C 1.38372 * 119.87624 * 90.00103 * 17 16 13 19 19 C 1.37974 * 120.12217 * 179.97438 * 18 17 16 20 20 C 1.39386 * 119.87591 * 0.02562 * 19 18 17 21 Xx 1.57007 * 120.11998 * 179.97438 * 20 19 18 22 21 O 1.41999 * 120.00120 * 0.02562 * 21 20 19 23 22 O 1.42000 * 119.99657 * 179.97438 * 21 20 19 24 23 C 1.39393 * 119.76082 * 0.25305 * 20 19 18 25 24 C 1.37971 * 119.86936 * 359.51307 * 24 20 19 26 25 H 1.09004 * 109.47383 * 239.99832 * 4 2 1 27 26 H 1.09000 * 109.47635 * 120.00017 * 4 2 1 28 27 H 1.08996 * 109.47188 * 59.99264 * 5 4 2 29 28 H 1.09012 * 109.47004 * 300.00250 * 5 4 2 30 29 H 1.09004 * 109.47333 * 59.99698 * 6 5 4 31 30 H 1.09000 * 109.47541 * 299.99970 * 6 5 4 32 31 H 1.09004 * 109.46716 * 59.99722 * 7 6 5 33 32 H 1.09000 * 109.46999 * 300.00705 * 7 6 5 34 33 H 1.09000 * 109.46964 * 60.00298 * 8 7 6 35 34 H 1.08995 * 109.47163 * 300.00166 * 8 7 6 36 35 H 1.09004 * 109.46912 * 59.99829 * 9 8 7 37 36 H 1.09000 * 109.47179 * 300.00581 * 9 8 7 38 37 H 1.08991 * 109.47123 * 60.00015 * 10 9 8 39 38 H 1.09004 * 109.47019 * 299.99874 * 10 9 8 40 39 H 1.09004 * 109.47229 * 59.99632 * 11 10 9 41 40 H 1.08995 * 109.46941 * 299.99902 * 11 10 9 42 41 H 1.09000 * 109.47136 * 60.00007 * 12 11 10 43 42 H 1.08995 * 109.47343 * 299.99660 * 12 11 10 44 43 H 1.09000 * 109.46885 * 60.00194 * 16 13 12 45 44 H 1.08999 * 109.46920 * 300.00556 * 16 13 12 46 45 H 1.07999 * 119.94101 * 0.02562 * 18 17 16 47 46 H 1.08002 * 120.06104 * 179.97438 * 19 18 17 48 47 H 0.96692 * 114.00189 * 180.02562 * 22 21 20 49 48 H 0.96708 * 113.99780 * 179.97438 * 23 21 20 50 49 H 1.07997 * 120.06280 * 179.74775 * 24 20 19 51 50 H 1.08011 * 119.93633 * 180.23315 * 25 24 20 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 0.9785 -2.4680 -0.0017 6 6 1.7435 -3.7930 -0.0017 7 6 0.7493 -4.9560 -0.0022 8 6 1.5143 -6.2810 -0.0015 9 6 0.5201 -7.4439 -0.0027 10 6 1.2851 -8.7689 -0.0013 11 6 0.2908 -9.9319 -0.0032 12 6 1.0559 -11.2568 -0.0025 13 7 0.1012 -12.3734 -0.0036 14 1 -0.4780 -12.3199 -0.8281 15 1 -0.4797 -12.3201 0.8196 16 6 0.8357 -13.6456 -0.0035 17 6 -0.1435 -14.7910 -0.0040 18 6 -0.5910 -15.3148 -1.2041 19 6 -1.4872 -16.3638 -1.2105 20 6 -1.9422 -16.8956 -0.0051 21 8 -3.4230 -18.6288 -1.2357 22 8 -3.4239 -18.6292 1.2239 23 6 -1.4926 -16.3604 1.2009 24 6 -0.5927 -15.3145 1.1954 25 1 2.5994 -1.3632 0.8894 26 1 2.5993 -1.3625 -0.8906 27 1 0.3521 -2.4096 -0.8918 28 1 0.3514 -2.4109 0.8881 29 1 2.3695 -3.8511 0.8887 30 1 2.3708 -3.8504 -0.8912 31 1 0.1229 -4.8981 -0.8924 32 1 0.1222 -4.8983 0.8875 33 1 2.1403 -6.3386 0.8889 34 1 2.1415 -6.3389 -0.8910 35 1 -0.1057 -7.3860 -0.8934 36 1 -0.1076 -7.3862 0.8866 37 1 1.9104 -8.8265 0.8895 38 1 1.9130 -8.8268 -0.8905 39 1 -0.3343 -9.8741 -0.8943 40 1 -0.3374 -9.8742 0.8857 41 1 1.6812 -11.3148 0.8884 42 1 1.6838 -11.3143 -0.8915 43 1 1.4617 -13.7037 0.8869 44 1 1.4631 -13.7030 -0.8930 45 1 -0.2375 -14.9022 -2.1375 46 1 -1.8362 -16.7715 -2.1477 47 1 -4.0483 -19.3594 -1.1350 48 1 -4.0492 -19.3599 1.1224 49 1 -1.8451 -16.7660 2.1377 50 1 -0.2407 -14.9015 2.1293 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. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018560920.mol2 51 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:06:16 Heat of formation + Delta-G solvation = 69.616979 kcal Electronic energy + Delta-G solvation = -25150.594620 eV Core-core repulsion = 21109.371793 eV Total energy + Delta-G solvation = -4041.222827 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.220 amu Computer time = 1.06 seconds Orbital eigenvalues (eV) -43.65188 -41.54761 -38.31611 -37.60375 -36.15114 -34.63204 -34.07021 -33.73316 -33.17313 -33.04735 -32.50256 -30.35845 -28.67396 -27.32785 -25.65356 -25.15054 -24.04333 -23.11360 -22.18639 -22.06141 -21.11648 -20.08361 -19.30881 -18.21093 -18.16773 -17.94787 -17.79467 -17.58958 -16.57009 -16.40446 -16.30455 -15.86028 -15.67344 -15.58061 -15.52761 -15.41141 -15.18368 -14.92775 -14.60698 -14.53599 -13.98000 -13.96726 -13.82258 -13.56447 -13.13345 -13.08722 -12.57980 -12.38697 -12.10860 -11.97506 -11.97026 -11.86396 -11.84405 -11.77220 -11.15899 -11.14884 -10.74950 -10.61536 -10.37129 -8.04377 -7.93593 -7.45109 -6.92768 -3.84435 -2.10446 -1.61778 -0.88685 0.62993 0.78502 1.01141 1.12712 1.55111 1.68778 1.88727 2.03383 2.06513 2.10443 2.21022 2.32694 2.43434 2.47285 2.90768 2.91316 2.95994 3.09259 3.14077 3.32958 3.36420 3.58869 3.61734 3.73107 3.75861 3.93817 4.10161 4.20014 4.39985 4.54582 4.67181 4.81932 4.93217 5.07937 5.08047 5.22194 5.47159 5.52435 5.66213 5.81771 5.99176 5.99415 6.00859 6.13152 6.56258 6.65269 6.67436 10.15730 10.52726 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.486 3.514 3 O -0.706 6.706 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.121 4.121 7 C -0.120 4.120 8 C -0.121 4.121 9 C -0.122 4.122 10 C -0.118 4.118 11 C -0.151 4.151 12 C -0.010 4.010 13 N -0.512 5.512 14 H 0.430 0.570 15 H 0.430 0.570 16 C 0.048 3.952 17 C -0.163 4.163 18 C -0.052 4.052 19 C -0.106 4.106 20 C 0.322 3.678 21 O -0.633 6.633 22 O -0.633 6.633 23 C -0.106 4.106 24 C -0.052 4.052 25 H 0.054 0.946 26 H 0.054 0.946 27 H 0.058 0.942 28 H 0.058 0.942 29 H 0.055 0.945 30 H 0.055 0.945 31 H 0.061 0.939 32 H 0.061 0.939 33 H 0.062 0.938 34 H 0.062 0.938 35 H 0.066 0.934 36 H 0.066 0.934 37 H 0.074 0.926 38 H 0.073 0.927 39 H 0.088 0.912 40 H 0.088 0.912 41 H 0.134 0.866 42 H 0.134 0.866 43 H 0.147 0.853 44 H 0.147 0.853 45 H 0.170 0.830 46 H 0.180 0.820 47 H 0.348 0.652 48 H 0.348 0.652 49 H 0.180 0.820 50 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.826 -57.835 -0.015 57.841 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.617 6.617 2 C 0.322 3.678 3 O -0.623 6.623 4 C -0.224 4.224 5 C -0.132 4.132 6 C -0.159 4.159 7 C -0.158 4.158 8 C -0.158 4.158 9 C -0.159 4.159 10 C -0.156 4.156 11 C -0.189 4.189 12 C -0.132 4.132 13 N -0.001 5.001 14 H 0.262 0.738 15 H 0.262 0.738 16 C -0.073 4.073 17 C -0.164 4.164 18 C -0.071 4.071 19 C -0.124 4.124 20 C 0.308 3.692 21 O -0.462 6.462 22 O -0.462 6.462 23 C -0.124 4.124 24 C -0.071 4.071 25 H 0.073 0.927 26 H 0.073 0.927 27 H 0.076 0.924 28 H 0.076 0.924 29 H 0.073 0.927 30 H 0.073 0.927 31 H 0.080 0.920 32 H 0.080 0.920 33 H 0.080 0.920 34 H 0.080 0.920 35 H 0.084 0.916 36 H 0.084 0.916 37 H 0.092 0.908 38 H 0.092 0.908 39 H 0.106 0.894 40 H 0.106 0.894 41 H 0.152 0.848 42 H 0.152 0.848 43 H 0.165 0.835 44 H 0.165 0.835 45 H 0.187 0.813 46 H 0.197 0.803 47 H 0.185 0.815 48 H 0.185 0.815 49 H 0.197 0.803 50 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 1.899 -56.418 -0.014 56.450 hybrid contribution -1.579 -2.140 -0.001 2.659 sum 0.320 -58.558 -0.015 58.559 Atomic orbital electron populations 1.90588 1.18089 1.90711 1.62312 1.18349 0.86459 0.86589 0.76394 1.90626 1.74166 1.34875 1.62601 1.22583 0.99449 1.00020 1.00373 1.21216 0.97826 0.91838 1.02288 1.21705 0.97910 0.95065 1.01199 1.21618 0.98533 0.93483 1.02146 1.21620 0.97861 0.94208 1.02115 1.21623 0.98600 0.93046 1.02670 1.21556 0.97334 0.93148 1.03535 1.22192 0.99849 0.91650 1.05168 1.24120 0.93376 0.85471 1.10237 1.44451 1.18970 1.15273 1.21416 0.73826 0.73822 1.22506 0.94588 0.78532 1.11722 1.19865 1.01588 1.00610 0.94316 1.21188 0.93788 0.93158 0.98919 1.21709 0.95906 0.94660 1.00096 1.29123 0.77402 0.69965 0.92720 1.93417 1.68043 1.56347 1.28408 1.93420 1.68041 1.56350 1.28402 1.21709 0.95912 0.94668 1.00080 1.21186 0.93707 0.93237 0.98927 0.92699 0.92704 0.92355 0.92362 0.92664 0.92659 0.92041 0.92046 0.91964 0.91971 0.91560 0.91567 0.90780 0.90789 0.89365 0.89361 0.84766 0.84756 0.83463 0.83455 0.81313 0.80300 0.81541 0.81538 0.80301 0.81313 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.70 -21.06 16.88 -20.22 -0.34 -21.40 16 2 C 0.49 13.52 8.05 36.00 0.29 13.81 16 3 O -0.71 -22.35 18.00 -20.23 -0.36 -22.71 16 4 C -0.18 -3.48 5.78 -27.89 -0.16 -3.64 16 5 C -0.09 -1.29 4.50 -26.74 -0.12 -1.41 16 6 C -0.12 -0.82 5.21 -26.73 -0.14 -0.96 16 7 C -0.12 -0.25 5.21 -26.73 -0.14 -0.39 16 8 C -0.12 0.37 5.21 -26.73 -0.14 0.23 16 9 C -0.12 0.98 5.21 -26.73 -0.14 0.84 16 10 C -0.12 1.63 5.21 -26.73 -0.14 1.49 16 11 C -0.15 3.06 5.44 -26.73 -0.15 2.92 16 12 C -0.01 0.27 5.37 -3.82 -0.02 0.25 16 13 N -0.51 15.11 1.74 -115.06 -0.20 14.91 16 14 H 0.43 -13.24 8.66 -39.29 -0.34 -13.58 16 15 H 0.43 -13.24 8.66 -39.29 -0.34 -13.58 16 16 C 0.05 -1.34 5.49 -4.98 -0.03 -1.36 16 17 C -0.16 3.72 5.36 -104.53 -0.56 3.16 16 18 C -0.05 1.05 9.68 -39.63 -0.38 0.66 16 19 C -0.11 1.49 9.75 -39.25 -0.38 1.11 16 20 C 0.32 -3.33 9.80 -38.72 -0.38 -3.71 16 21 O -0.63 0.34 17.25 -57.73 -1.00 -0.65 16 22 O -0.63 0.34 17.25 -57.73 -1.00 -0.65 16 23 C -0.11 1.50 9.75 -39.25 -0.38 1.11 16 24 C -0.05 1.05 9.68 -39.63 -0.38 0.66 16 25 H 0.05 0.95 8.14 -51.93 -0.42 0.53 16 26 H 0.05 0.95 8.14 -51.93 -0.42 0.52 16 27 H 0.06 0.87 8.10 -51.93 -0.42 0.45 16 28 H 0.06 0.87 8.10 -51.92 -0.42 0.44 16 29 H 0.05 0.35 8.14 -51.93 -0.42 -0.08 16 30 H 0.05 0.35 8.14 -51.93 -0.42 -0.08 16 31 H 0.06 0.15 8.14 -51.93 -0.42 -0.27 16 32 H 0.06 0.15 8.14 -51.93 -0.42 -0.27 16 33 H 0.06 -0.18 8.14 -51.93 -0.42 -0.61 16 34 H 0.06 -0.18 8.14 -51.93 -0.42 -0.61 16 35 H 0.07 -0.50 8.14 -51.93 -0.42 -0.92 16 36 H 0.07 -0.50 8.14 -51.93 -0.42 -0.92 16 37 H 0.07 -1.00 8.14 -51.93 -0.42 -1.42 16 38 H 0.07 -1.00 8.14 -51.93 -0.42 -1.42 16 39 H 0.09 -1.79 8.14 -51.93 -0.42 -2.21 16 40 H 0.09 -1.79 8.14 -51.93 -0.42 -2.21 16 41 H 0.13 -3.52 8.14 -51.93 -0.42 -3.95 16 42 H 0.13 -3.53 8.14 -51.93 -0.42 -3.95 16 43 H 0.15 -4.21 8.08 -51.93 -0.42 -4.63 16 44 H 0.15 -4.21 8.08 -51.93 -0.42 -4.63 16 45 H 0.17 -3.91 8.06 -52.49 -0.42 -4.33 16 46 H 0.18 -2.25 7.77 -52.49 -0.41 -2.65 16 47 H 0.35 -0.87 8.90 45.56 0.41 -0.46 16 48 H 0.35 -0.87 8.90 45.56 0.41 -0.47 16 49 H 0.18 -2.25 7.77 -52.49 -0.41 -2.65 16 50 H 0.17 -3.91 8.06 -52.48 -0.42 -4.33 16 LS Contribution 415.30 15.07 6.26 6.26 Total: 0.00 -67.81 415.30 -9.97 -77.78 By element: Atomic # 1 Polarization: -58.31 SS G_CDS: -9.98 Total: -68.29 kcal Atomic # 6 Polarization: 18.12 SS G_CDS: -3.35 Total: 14.76 kcal Atomic # 7 Polarization: 15.11 SS G_CDS: -0.20 Total: 14.91 kcal Atomic # 8 Polarization: -42.72 SS G_CDS: -2.70 Total: -45.42 kcal Total LS contribution 6.26 Total: 6.26 kcal Total: -67.81 -9.97 -77.78 kcal The number of atoms in the molecule is 50 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300018560920.mol2 51 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 147.393 kcal (2) G-P(sol) polarization free energy of solvation -67.806 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 79.587 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.970 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -77.776 kcal (6) G-S(sol) free energy of system = (1) + (5) 69.617 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.06 seconds