Wall clock time and date at job start Tue Jan 14 2020 13:29:00 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 O 2 2 C 1.21921 * 1 3 3 O 1.21921 * 119.99815 * 2 1 4 4 C 1.50701 * 119.99683 * 179.72689 * 2 1 3 5 5 C 1.52996 * 110.01670 * 271.38936 * 4 2 1 6 6 N 1.46500 * 109.46993 * 59.30414 * 5 4 2 7 7 C 1.34777 * 120.00064 * 179.97438 * 6 5 4 8 8 O 1.21591 * 119.99917 * 0.02562 * 7 6 5 9 9 N 1.34776 * 120.00339 * 179.97438 * 7 6 5 10 10 C 1.39945 * 120.00247 * 175.36805 * 9 7 6 11 11 C 1.38842 * 120.06934 * 35.34200 * 10 9 7 12 12 C 1.38143 * 119.92724 * 179.97438 * 11 10 9 13 13 C 1.38254 * 120.07016 * 0.02562 * 12 11 10 14 14 C 1.38309 * 120.13797 * 0.02562 * 13 12 11 15 Xx 1.81000 * 119.95917 * 179.97438 * 14 13 12 16 15 F 8.83837 * 127.96624 * 174.56572 * 6 1 2 17 16 F 1.61000 * 90.00398 * 315.00135 * 15 14 13 18 17 F 1.61006 * 89.99874 * 135.00109 * 15 14 13 19 18 F 1.60999 * 90.00356 * 45.00046 * 15 14 13 20 19 F 1.61003 * 90.00123 * 225.00046 * 15 14 13 21 20 C 1.38084 * 120.07261 * 359.69649 * 14 13 12 22 21 C 1.54259 * 110.03405 * 32.83431 * 4 2 1 23 22 C 1.54896 * 104.19840 * 95.67333 * 22 4 2 24 23 C 1.54894 * 102.74551 * 37.94173 * 23 22 4 25 24 C 1.53884 * 110.02795 * 150.00250 * 4 2 1 26 25 H 1.09002 * 109.47236 * 179.30375 * 5 4 2 27 26 H 1.09004 * 109.47173 * 299.30556 * 5 4 2 28 27 H 0.96998 * 120.00137 * 359.97438 * 6 5 4 29 28 H 0.97004 * 119.99757 * 355.36533 * 9 7 6 30 29 H 1.08004 * 120.03726 * 359.95508 * 11 10 9 31 30 H 1.07997 * 119.96043 * 179.97438 * 12 11 10 32 31 H 1.07993 * 119.92980 * 179.97438 * 13 12 11 33 32 H 1.08000 * 120.03953 * 180.02562 * 21 14 13 34 33 H 1.08999 * 110.48606 * 214.34632 * 22 4 2 35 34 H 1.09000 * 110.48907 * 336.99708 * 22 4 2 36 35 H 1.08998 * 110.76005 * 156.25015 * 23 22 4 37 36 H 1.08998 * 110.75362 * 279.63161 * 23 22 4 38 37 H 1.08996 * 110.48927 * 80.73884 * 24 23 22 39 38 H 1.09002 * 110.48521 * 203.38649 * 24 23 22 40 39 H 1.08993 * 110.03132 * 359.97438 * 25 4 2 41 40 H 1.09003 * 110.02789 * 121.43103 * 25 4 2 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 1.9726 -1.3051 0.0062 5 6 2.2043 -1.7693 1.4456 6 7 0.9136 -1.9392 2.1175 7 6 0.8709 -2.3455 3.4019 8 8 1.9035 -2.5706 4.0030 9 7 -0.3165 -2.5013 4.0203 10 6 -0.3659 -3.0154 5.3210 11 6 0.6356 -2.7038 6.2307 12 6 0.5836 -3.2124 7.5140 13 6 -0.4639 -4.0313 7.8927 14 6 -1.4626 -4.3444 6.9885 15 9 -4.0478 -6.3722 7.9355 16 9 -1.7874 -6.4213 8.1923 17 9 -3.8755 -4.4136 6.7861 18 9 -2.9706 -4.5969 8.8674 19 9 -2.6923 -6.2381 6.1110 20 6 -1.4194 -3.8345 5.7059 21 6 1.1822 -2.3753 -0.7745 22 6 1.7960 -2.3391 -2.1962 23 6 3.3021 -2.1142 -1.9126 24 6 3.3205 -1.1390 -0.7174 25 1 2.7386 -2.7193 1.4395 26 1 2.7953 -1.0234 1.9772 27 1 0.0898 -1.7592 1.6381 28 1 -1.1368 -2.2571 3.5638 29 1 1.4546 -2.0647 5.9352 30 1 1.3626 -2.9707 8.2219 31 1 -0.5021 -4.4280 8.8964 32 1 -2.1997 -4.0790 5.0004 33 1 1.3224 -3.3577 -0.3235 34 1 0.1236 -2.1180 -0.8094 35 1 1.6371 -3.2873 -2.7099 36 1 1.3839 -1.5117 -2.7738 37 1 3.7845 -3.0544 -1.6454 38 1 3.7904 -1.6662 -2.7780 39 1 3.4294 -0.1146 -1.0734 40 1 4.1395 -1.3900 -0.0433 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 CHARGE=-1 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 REAL300013493704.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:29:00 Heat of formation + Delta-G solvation = 238.388883 kcal Electronic energy + Delta-G solvation = -34183.213856 eV Core-core repulsion = 28393.682647 eV Total energy + Delta-G solvation = -5789.531209 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 33.12 seconds Orbital eigenvalues (eV) -43.62922 -43.19573 -42.79479 -42.56398 -42.15566 -41.26438 -39.63708 -38.68684 -35.79873 -35.32593 -34.39264 -32.49603 -31.81822 -30.70614 -29.08744 -27.98821 -24.77056 -23.55008 -22.96514 -21.00717 -20.92335 -20.04214 -18.70523 -18.10603 -17.25340 -16.76909 -16.27033 -15.63458 -15.45089 -15.02150 -14.78206 -14.71003 -14.39486 -14.14959 -13.94798 -13.83727 -13.76463 -13.41417 -13.36691 -13.23205 -13.18984 -13.02417 -12.92977 -12.66866 -12.64007 -12.54959 -12.52839 -12.47534 -12.20814 -12.14650 -12.03074 -11.42351 -11.15904 -10.81003 -10.67509 -10.64113 -10.49088 -10.44862 -10.21447 -10.14802 -10.08298 -10.01985 -9.87038 -9.17461 -8.73092 -7.79752 -7.69027 -7.18418 -4.23402 -3.51217 -2.38608 0.07527 0.16134 2.20526 2.51514 3.04881 3.56062 3.83536 3.92654 4.08495 4.30267 4.44468 4.75765 4.92672 5.10422 5.17776 5.28723 5.32922 5.36854 5.55130 5.57752 5.67456 5.91946 5.98104 6.02447 6.04785 6.14443 6.17695 6.22816 6.38823 6.41847 6.55814 6.58665 6.67906 6.77783 6.79206 7.05495 7.11284 7.85492 8.35390 10.36423 10.74702 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.018705 B = 0.002339 C = 0.002276 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1496.604062 B =11966.924666 C =12299.066726 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.507 3.493 3 O -0.687 6.687 4 C -0.148 4.148 5 C 0.168 3.832 6 N -0.711 5.711 7 C 0.703 3.297 8 O -0.579 6.579 9 N -0.682 5.682 10 C 0.236 3.764 11 C -0.100 4.100 12 C -0.048 4.048 13 C -0.125 4.125 14 C 0.350 3.650 15 F -0.115 7.115 16 F -0.266 7.266 17 F -0.138 7.138 18 F -0.078 7.078 19 F -0.168 7.168 20 C -0.151 4.151 21 C -0.107 4.107 22 C -0.121 4.121 23 C -0.123 4.123 24 C -0.101 4.101 25 H 0.062 0.938 26 H 0.066 0.934 27 H 0.415 0.585 28 H 0.420 0.580 29 H 0.182 0.818 30 H 0.180 0.820 31 H 0.176 0.824 32 H 0.180 0.820 33 H 0.051 0.949 34 H 0.079 0.921 35 H 0.056 0.944 36 H 0.065 0.935 37 H 0.057 0.943 38 H 0.058 0.942 39 H 0.082 0.918 40 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.922 -7.624 11.296 13.659 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 -0.612 6.612 2 C 0.342 3.658 3 O -0.602 6.602 4 C -0.151 4.151 5 C 0.044 3.956 6 N -0.365 5.365 7 C 0.404 3.596 8 O -0.458 6.458 9 N -0.329 5.329 10 C 0.137 3.863 11 C -0.120 4.120 12 C -0.067 4.067 13 C -0.144 4.144 14 C 0.341 3.659 15 F -0.115 7.115 16 F -0.262 7.262 17 F -0.136 7.136 18 F -0.076 7.076 19 F -0.166 7.166 20 C -0.172 4.172 21 C -0.144 4.144 22 C -0.159 4.159 23 C -0.160 4.160 24 C -0.139 4.139 25 H 0.080 0.920 26 H 0.084 0.916 27 H 0.252 0.748 28 H 0.258 0.742 29 H 0.199 0.801 30 H 0.197 0.803 31 H 0.194 0.806 32 H 0.197 0.803 33 H 0.069 0.931 34 H 0.097 0.903 35 H 0.075 0.925 36 H 0.083 0.917 37 H 0.076 0.924 38 H 0.077 0.923 39 H 0.100 0.900 40 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 1.725 -7.406 11.632 13.897 hybrid contribution -1.691 -1.008 -0.210 1.980 sum 0.033 -8.415 11.422 14.187 Atomic orbital electron populations 1.90581 1.17732 1.90024 1.62821 1.17913 0.86062 0.85720 0.76116 1.90633 1.73871 1.33966 1.61771 1.22734 0.97960 1.01922 0.92515 1.21249 0.82508 1.00001 0.91836 1.45359 1.12424 1.68872 1.09893 1.15855 0.82605 0.78708 0.82453 1.90893 1.31552 1.57957 1.65358 1.42775 1.10601 1.66132 1.13403 1.16930 0.92063 0.91797 0.85489 1.22129 0.99565 0.99189 0.91140 1.21325 0.94608 0.93885 0.96849 1.21819 0.90181 0.99778 1.02603 1.26472 0.66393 0.81583 0.91440 1.99974 1.30215 1.91891 1.89441 1.99939 1.94590 1.91413 1.40285 1.99939 1.73496 1.99075 1.41057 1.99929 1.83463 1.94468 1.29762 1.99918 1.98903 1.97977 1.19829 1.21203 1.02742 0.98940 0.94270 1.22311 1.01026 0.96574 0.94536 1.22430 0.95500 1.00532 0.97409 1.22367 0.96552 0.98867 0.98254 1.21995 0.95244 1.00835 0.95832 0.92021 0.91556 0.74757 0.74231 0.80134 0.80272 0.80638 0.80306 0.93065 0.90280 0.92503 0.91664 0.92449 0.92346 0.89974 0.92806 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 581. 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 -20.79 15.62 -20.23 -0.32 -21.11 16 2 C 0.51 14.25 6.40 36.01 0.23 14.48 16 3 O -0.69 -22.09 16.62 -20.23 -0.34 -22.43 16 4 C -0.15 -3.12 0.62 -154.54 -0.10 -3.22 16 5 C 0.17 3.13 4.19 -4.04 -0.02 3.11 16 6 N -0.71 -11.98 5.09 -65.22 -0.33 -12.31 16 7 C 0.70 10.31 8.41 -86.92 -0.73 9.58 16 8 O -0.58 -9.44 13.79 5.29 0.07 -9.37 16 9 N -0.68 -7.19 5.34 -14.22 -0.08 -7.27 16 10 C 0.24 2.15 6.30 -83.69 -0.53 1.62 16 11 C -0.10 -0.79 8.70 -39.39 -0.34 -1.14 16 12 C -0.05 -0.25 10.04 -39.61 -0.40 -0.65 16 13 C -0.12 -0.87 8.62 -39.55 -0.34 -1.21 16 14 C 0.35 3.54 4.82 -39.61 -0.19 3.35 16 15 F -0.12 -2.12 16.66 2.25 0.04 -2.08 16 16 F -0.27 -4.41 15.30 2.25 0.03 -4.38 16 17 F -0.14 -2.05 15.30 2.25 0.03 -2.01 16 18 F -0.08 -1.08 15.31 2.25 0.03 -1.05 16 19 F -0.17 -2.79 15.32 2.25 0.03 -2.76 16 20 C -0.15 -1.35 8.54 -39.40 -0.34 -1.68 16 21 C -0.11 -1.98 5.29 -25.07 -0.13 -2.11 16 22 C -0.12 -2.04 6.91 -24.73 -0.17 -2.21 16 23 C -0.12 -1.96 6.83 -25.07 -0.17 -2.13 16 24 C -0.10 -1.95 5.97 -25.61 -0.15 -2.10 16 25 H 0.06 1.04 8.13 -51.93 -0.42 0.62 16 26 H 0.07 1.34 8.14 -51.93 -0.42 0.91 16 27 H 0.41 7.23 6.93 -40.82 -0.28 6.95 16 28 H 0.42 3.56 8.84 -40.82 -0.36 3.20 16 29 H 0.18 1.66 6.24 -52.48 -0.33 1.33 16 30 H 0.18 0.28 8.06 -52.49 -0.42 -0.15 16 31 H 0.18 1.02 7.39 -52.49 -0.39 0.63 16 32 H 0.18 1.49 7.39 -52.49 -0.39 1.10 16 33 H 0.05 0.83 7.85 -51.93 -0.41 0.42 16 34 H 0.08 1.61 6.90 -51.93 -0.36 1.25 16 35 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 36 H 0.06 1.20 8.14 -51.93 -0.42 0.78 16 37 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 38 H 0.06 0.86 8.14 -51.93 -0.42 0.44 16 39 H 0.08 1.83 6.83 -51.93 -0.35 1.48 16 40 H 0.05 0.92 7.67 -51.93 -0.40 0.52 16 LS Contribution 348.91 15.07 5.26 5.26 Total: -1.00 -38.40 348.91 -5.15 -43.55 By element: Atomic # 1 Polarization: 26.47 SS G_CDS: -6.22 Total: 20.25 kcal Atomic # 6 Polarization: 19.08 SS G_CDS: -3.38 Total: 15.71 kcal Atomic # 7 Polarization: -19.17 SS G_CDS: -0.41 Total: -19.58 kcal Atomic # 8 Polarization: -52.32 SS G_CDS: -0.58 Total: -52.90 kcal Atomic # 9 Polarization: -12.45 SS G_CDS: 0.18 Total: -12.28 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -38.40 -5.15 -43.55 kcal The number of atoms in the molecule is 40 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. REAL300013493704.mol2 41 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 281.939 kcal (2) G-P(sol) polarization free energy of solvation -38.395 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 243.544 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.155 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.550 kcal (6) G-S(sol) free energy of system = (1) + (5) 238.389 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.12 seconds