Wall clock time and date at job start Tue Jan 14 2020 13:22:01 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 C 1.53001 * 1 3 3 C 1.53001 * 109.47082 * 2 1 4 4 C 1.52993 * 109.47230 * 300.00298 * 3 2 1 5 5 C 1.53003 * 109.47302 * 299.99741 * 4 3 2 6 6 C 1.53003 * 109.46767 * 60.00368 * 3 2 1 7 7 N 1.46498 * 109.47582 * 60.00096 * 6 3 2 8 8 C 1.34777 * 119.99999 * 180.02562 * 7 6 3 9 9 O 1.21586 * 120.00047 * 0.02562 * 8 7 6 10 10 N 1.34778 * 119.99517 * 179.97438 * 8 7 6 11 11 C 1.39952 * 119.99468 * 175.36598 * 10 8 7 12 12 C 1.38840 * 120.06880 * 35.34160 * 11 10 8 13 13 C 1.38141 * 119.92873 * 179.97438 * 12 11 10 14 14 C 1.38259 * 120.06697 * 0.02670 * 13 12 11 15 15 C 1.38306 * 120.14140 * 359.97438 * 14 13 12 16 Xx 1.81001 * 119.96254 * 179.97438 * 15 14 13 17 16 F 8.83828 * 150.53904 * 243.98813 * 7 1 2 18 17 F 1.60996 * 89.99820 * 314.99904 * 16 15 14 19 18 F 1.60998 * 89.99920 * 135.00133 * 16 15 14 20 19 F 1.61001 * 90.00287 * 44.99750 * 16 15 14 21 20 F 1.61003 * 89.99680 * 225.00093 * 16 15 14 22 21 C 1.38092 * 120.06674 * 359.70218 * 15 14 13 23 22 C 1.50700 * 109.47242 * 179.97438 * 3 2 1 24 23 O 1.21926 * 119.99601 * 150.00073 * 23 3 2 25 24 O 1.21915 * 120.00051 * 330.00394 * 23 3 2 26 25 H 1.08999 * 109.46517 * 179.97438 * 1 2 3 27 26 H 1.08997 * 109.47129 * 299.99422 * 1 2 3 28 27 H 1.08991 * 109.46941 * 59.99937 * 1 2 3 29 28 H 1.09003 * 109.47288 * 119.99781 * 2 1 3 30 29 H 1.09005 * 109.47547 * 240.00109 * 2 1 3 31 30 H 1.09002 * 109.47288 * 59.99511 * 4 3 2 32 31 H 1.09002 * 109.47197 * 179.97438 * 4 3 2 33 32 H 1.08991 * 109.47639 * 180.02562 * 5 4 3 34 33 H 1.09002 * 109.46761 * 300.00092 * 5 4 3 35 34 H 1.08999 * 109.47120 * 59.99499 * 5 4 3 36 35 H 1.08999 * 109.47120 * 180.02562 * 6 3 2 37 36 H 1.09002 * 109.47029 * 299.99403 * 6 3 2 38 37 H 0.96996 * 119.99595 * 359.97438 * 7 6 3 39 38 H 0.96993 * 120.00413 * 355.36301 * 10 8 7 40 39 H 1.07999 * 120.03790 * 359.95749 * 12 11 10 41 40 H 1.07997 * 119.96987 * 180.02562 * 13 12 11 42 41 H 1.08005 * 119.93047 * 179.97438 * 14 13 12 43 42 H 1.08001 * 120.03200 * 180.02562 * 22 15 14 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 1.5300 2.1638 -1.2491 5 6 2.0400 1.4426 -2.4985 6 6 1.5300 2.1637 1.2493 7 7 2.0184 1.4731 2.4455 8 6 1.6923 1.9332 3.6696 9 8 0.9925 2.9212 3.7812 10 7 2.1413 1.2975 4.7700 11 6 1.8845 1.8292 6.0388 12 6 0.6841 2.4797 6.2906 13 6 0.4334 3.0030 7.5443 14 6 1.3768 2.8800 8.5475 15 6 2.5736 2.2326 8.2998 16 9 4.9042 1.9369 10.7865 17 9 3.5830 3.6202 10.0097 18 9 4.0280 0.5296 9.2233 19 9 2.6471 1.6455 10.6489 20 9 4.9639 2.5044 8.5841 21 6 2.8273 1.7015 7.0506 22 6 3.5470 1.4426 0.0006 23 8 4.1568 2.3570 -0.5272 24 8 4.1564 0.5283 0.5289 25 1 -0.3632 -1.0277 -0.0005 26 1 -0.3633 0.5137 0.8900 27 1 -0.3633 0.5138 -0.8899 28 1 1.8934 -0.5138 0.8900 29 1 1.8934 -0.5138 -0.8900 30 1 0.4400 2.1637 -1.2492 31 1 1.8929 3.1916 -1.2489 32 1 1.6770 1.9567 -3.3884 33 1 3.1300 1.4427 -2.4984 34 1 1.6767 0.4149 -2.4985 35 1 1.8929 3.1915 1.2492 36 1 0.4400 2.1637 1.2493 37 1 2.5758 0.6843 2.3564 38 1 2.6422 0.4716 4.6825 39 1 -0.0529 2.5768 5.5072 40 1 -0.5003 3.5088 7.7410 41 1 1.1787 3.2903 9.5268 42 1 3.7619 1.1957 6.8579 RHF calculation, no. of doubly occupied orbitals= 69 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 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 REAL300013493699.mol2 43 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 13:22:01 Heat of formation + Delta-G solvation = 234.274405 kcal Electronic energy + Delta-G solvation = -35051.008364 eV Core-core repulsion = 29233.987259 eV Total energy + Delta-G solvation = -5817.021105 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 44.17 seconds Orbital eigenvalues (eV) -43.02001 -42.90056 -42.77111 -42.70517 -42.43207 -41.30515 -39.67729 -38.56607 -35.60576 -35.18066 -33.90631 -32.50555 -31.86339 -30.57111 -30.30184 -27.97528 -24.55504 -23.58681 -23.49807 -22.35174 -20.81010 -20.17376 -18.82982 -18.10520 -17.24454 -16.66138 -16.33783 -15.61352 -15.30714 -15.10357 -14.73199 -14.63650 -14.45304 -14.04217 -13.95997 -13.79851 -13.73017 -13.40673 -13.19136 -13.15026 -13.04321 -12.92734 -12.80077 -12.78897 -12.55949 -12.47434 -12.44247 -12.36204 -12.32476 -12.21917 -12.07555 -11.98823 -11.37513 -11.19085 -11.14297 -11.02963 -10.87249 -10.54930 -10.45902 -10.30966 -10.15121 -9.98918 -9.85635 -9.72408 -9.20891 -8.73184 -7.76797 -7.64799 -7.10766 -3.94752 -3.45619 -2.44794 0.03110 0.12582 2.17336 2.47848 3.04119 3.48732 3.77320 3.90137 4.06539 4.26620 4.42293 4.75599 5.03524 5.07026 5.29519 5.34571 5.41453 5.43420 5.52669 5.55402 5.74971 5.87185 5.96307 6.00181 6.01891 6.03015 6.18278 6.27981 6.35273 6.40607 6.47481 6.55881 6.63111 6.74763 6.86649 6.88466 7.07270 7.12028 7.83884 8.33787 10.41248 10.78951 Molecular weight = 357.14amu Principal moments of inertia in cm(-1) A = 0.018598 B = 0.002400 C = 0.002277 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1505.139578 B =11665.225114 C =12294.712900 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C -0.095 4.095 3 C -0.145 4.145 4 C -0.089 4.089 5 C -0.147 4.147 6 C 0.161 3.839 7 N -0.710 5.710 8 C 0.703 3.297 9 O -0.578 6.578 10 N -0.680 5.680 11 C 0.241 3.759 12 C -0.105 4.105 13 C -0.043 4.043 14 C -0.133 4.133 15 C 0.396 3.604 16 F -0.142 7.142 17 F -0.166 7.166 18 F -0.175 7.175 19 F -0.177 7.177 20 F -0.157 7.157 21 C -0.160 4.160 22 C 0.507 3.493 23 O -0.686 6.686 24 O -0.698 6.698 25 H 0.044 0.956 26 H 0.050 0.950 27 H 0.054 0.946 28 H 0.060 0.940 29 H 0.061 0.939 30 H 0.048 0.952 31 H 0.065 0.935 32 H 0.042 0.958 33 H 0.067 0.933 34 H 0.046 0.954 35 H 0.065 0.935 36 H 0.065 0.935 37 H 0.414 0.586 38 H 0.420 0.580 39 H 0.183 0.817 40 H 0.183 0.817 41 H 0.181 0.819 42 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.542 -0.576 10.366 17.868 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 C -0.212 4.212 2 C -0.133 4.133 3 C -0.148 4.148 4 C -0.127 4.127 5 C -0.204 4.204 6 C 0.038 3.962 7 N -0.364 5.364 8 C 0.403 3.597 9 O -0.457 6.457 10 N -0.327 5.327 11 C 0.141 3.859 12 C -0.125 4.125 13 C -0.061 4.061 14 C -0.152 4.152 15 C 0.389 3.611 16 F -0.142 7.142 17 F -0.164 7.164 18 F -0.173 7.173 19 F -0.176 7.176 20 F -0.155 7.155 21 C -0.180 4.180 22 C 0.342 3.658 23 O -0.601 6.601 24 O -0.614 6.614 25 H 0.064 0.936 26 H 0.069 0.931 27 H 0.073 0.927 28 H 0.078 0.922 29 H 0.080 0.920 30 H 0.066 0.934 31 H 0.084 0.916 32 H 0.061 0.939 33 H 0.086 0.914 34 H 0.065 0.935 35 H 0.084 0.916 36 H 0.083 0.917 37 H 0.252 0.748 38 H 0.258 0.742 39 H 0.200 0.800 40 H 0.200 0.800 41 H 0.199 0.801 42 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -14.747 0.292 10.202 17.935 hybrid contribution 1.423 -0.979 0.945 1.969 sum -13.324 -0.687 11.147 17.386 Atomic orbital electron populations 1.21940 0.97279 1.00535 1.01478 1.21285 0.93599 0.96230 1.02175 1.22209 1.04581 0.94758 0.93290 1.21157 0.97877 0.99982 0.93643 1.21755 1.03028 0.99190 0.96451 1.21222 0.97556 0.95797 0.81627 1.45365 1.54191 1.33427 1.03436 1.15855 0.80715 0.82650 0.80439 1.90891 1.42319 1.27067 1.85376 1.42793 1.59627 1.28048 1.02264 1.16909 0.89413 0.96225 0.83305 1.22101 0.96196 0.96073 0.98163 1.21308 0.97468 0.98302 0.89002 1.21894 0.86698 1.01903 1.04694 1.26266 0.68259 1.04138 0.62408 2.00000 1.90628 1.34994 1.88621 1.99922 1.99468 1.24569 1.92491 1.99921 1.88980 1.28958 1.99485 1.99920 1.62822 1.64978 1.89836 1.99921 1.84788 1.61900 1.68904 1.21409 1.03247 1.06236 0.87141 1.17906 0.85325 0.83790 0.78828 1.90648 1.70071 1.43756 1.55646 1.90600 1.70296 1.43960 1.56581 0.93644 0.93104 0.92676 0.92172 0.92005 0.93377 0.91614 0.93938 0.91380 0.93508 0.91616 0.91731 0.74764 0.74228 0.80036 0.79996 0.80142 0.79691 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 720. 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 C -0.16 -2.13 9.21 37.16 0.34 -1.79 16 2 C -0.10 -1.69 4.06 -26.73 -0.11 -1.80 16 3 C -0.15 -2.98 0.31 -155.66 -0.05 -3.03 16 4 C -0.09 -1.67 4.29 -26.73 -0.11 -1.79 16 5 C -0.15 -2.73 9.29 37.16 0.35 -2.39 16 6 C 0.16 2.95 4.20 -4.04 -0.02 2.93 16 7 N -0.71 -11.72 5.01 -65.22 -0.33 -12.05 16 8 C 0.70 10.05 8.41 -86.92 -0.73 9.32 16 9 O -0.58 -9.17 13.79 5.29 0.07 -9.09 16 10 N -0.68 -6.96 5.34 -14.22 -0.08 -7.04 16 11 C 0.24 2.12 6.29 -83.69 -0.53 1.60 16 12 C -0.11 -0.75 8.70 -39.39 -0.34 -1.09 16 13 C -0.04 -0.19 10.04 -39.61 -0.40 -0.59 16 14 C -0.13 -0.89 8.62 -39.55 -0.34 -1.23 16 15 C 0.40 4.06 4.82 -39.61 -0.19 3.87 16 16 F -0.14 -2.82 16.67 2.25 0.04 -2.78 16 17 F -0.17 -2.66 15.30 2.25 0.03 -2.63 16 18 F -0.18 -2.88 15.30 2.25 0.03 -2.85 16 19 F -0.18 -2.76 15.32 2.25 0.03 -2.73 16 20 F -0.16 -2.70 15.31 2.25 0.03 -2.66 16 21 C -0.16 -1.47 8.54 -39.40 -0.34 -1.80 16 22 C 0.51 14.12 5.47 36.01 0.20 14.32 16 23 O -0.69 -21.91 16.26 -20.23 -0.33 -22.24 16 24 O -0.70 -20.99 16.08 -20.22 -0.33 -21.31 16 25 H 0.04 0.55 8.14 -51.93 -0.42 0.13 16 26 H 0.05 0.67 6.43 -51.93 -0.33 0.33 16 27 H 0.05 0.73 6.43 -51.93 -0.33 0.39 16 28 H 0.06 1.08 6.57 -51.93 -0.34 0.74 16 29 H 0.06 1.17 6.43 -51.93 -0.33 0.83 16 30 H 0.05 0.75 6.43 -51.93 -0.33 0.42 16 31 H 0.07 1.34 7.85 -51.93 -0.41 0.94 16 32 H 0.04 0.67 8.14 -51.93 -0.42 0.25 16 33 H 0.07 1.53 6.64 -51.93 -0.34 1.19 16 34 H 0.05 0.79 6.43 -51.93 -0.33 0.46 16 35 H 0.07 1.34 8.14 -51.93 -0.42 0.92 16 36 H 0.06 1.03 6.43 -51.93 -0.33 0.70 16 37 H 0.41 7.12 6.15 -40.82 -0.25 6.87 16 38 H 0.42 3.41 8.84 -40.82 -0.36 3.05 16 39 H 0.18 1.43 6.24 -52.49 -0.33 1.10 16 40 H 0.18 0.12 8.06 -52.49 -0.42 -0.30 16 41 H 0.18 0.98 7.39 -52.48 -0.39 0.60 16 42 H 0.19 1.68 7.39 -52.49 -0.39 1.29 16 LS Contribution 354.75 15.07 5.35 5.35 Total: -1.00 -39.37 354.75 -4.24 -43.61 By element: Atomic # 1 Polarization: 26.40 SS G_CDS: -6.50 Total: 19.89 kcal Atomic # 6 Polarization: 18.80 SS G_CDS: -2.27 Total: 16.53 kcal Atomic # 7 Polarization: -18.68 SS G_CDS: -0.40 Total: -19.09 kcal Atomic # 8 Polarization: -52.06 SS G_CDS: -0.58 Total: -52.64 kcal Atomic # 9 Polarization: -13.82 SS G_CDS: 0.18 Total: -13.65 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -39.37 -4.24 -43.61 kcal The number of atoms in the molecule is 42 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. REAL300013493699.mol2 43 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 277.882 kcal (2) G-P(sol) polarization free energy of solvation -39.371 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.510 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.236 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.607 kcal (6) G-S(sol) free energy of system = (1) + (5) 234.274 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 44.17 seconds