Wall clock time and date at job start Wed Jan 15 2020 09:25:39 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 C 2 2 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.53002 * 109.46944 * 65.00073 * 4 2 1 6 6 C 1.53008 * 109.46995 * 179.97438 * 5 4 2 7 7 C 1.50697 * 112.84764 * 311.19806 * 6 5 4 8 8 O 1.21928 * 119.99537 * 149.99973 * 7 6 5 9 9 O 1.21919 * 120.00506 * 329.99998 * 7 6 5 10 10 C 1.53779 * 113.61153 * 82.50567 * 6 5 4 11 11 C 1.53779 * 87.08343 * 89.11321 * 10 6 5 12 12 C 1.53778 * 113.61258 * 179.97438 * 6 5 4 13 13 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 14 14 C 1.50704 * 109.46950 * 294.99510 * 13 2 1 15 15 C 1.38206 * 120.00403 * 270.27393 * 14 13 2 16 16 C 1.38249 * 120.00218 * 180.02562 * 15 14 13 17 17 C 1.38216 * 120.00147 * 359.97438 * 16 15 14 18 18 C 1.38253 * 119.99684 * 359.97438 * 17 16 15 19 Xx 1.81004 * 119.99949 * 179.97438 * 18 17 16 20 19 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 21 20 F 1.61005 * 89.99591 * 314.99947 * 19 18 17 22 21 F 1.60992 * 90.00258 * 134.99984 * 19 18 17 23 22 F 1.60993 * 89.99957 * 44.99685 * 19 18 17 24 23 F 1.61004 * 89.99954 * 225.00157 * 19 18 17 25 24 C 1.38211 * 120.00276 * 359.81782 * 18 17 16 26 25 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 27 26 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 28 27 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 29 28 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 30 29 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 31 30 H 1.09000 * 109.47312 * 299.99631 * 5 4 2 32 31 H 1.08998 * 109.47141 * 60.00511 * 5 4 2 33 32 H 1.08999 * 113.61025 * 203.66866 * 10 6 5 34 33 H 1.09003 * 113.61616 * 334.56281 * 10 6 5 35 34 H 1.09003 * 113.61111 * 139.97898 * 11 10 6 36 35 H 1.08998 * 113.61426 * 270.88081 * 11 10 6 37 36 H 1.09000 * 113.61628 * 25.43902 * 12 6 5 38 37 H 1.09007 * 113.60886 * 156.33774 * 12 6 5 39 38 H 1.08993 * 109.47334 * 54.99719 * 13 2 1 40 39 H 1.09003 * 109.46998 * 175.00272 * 13 2 1 41 40 H 1.08004 * 120.00014 * 359.97438 * 15 14 13 42 41 H 1.08001 * 120.00156 * 179.97438 * 16 15 14 43 42 H 1.08002 * 120.00171 * 179.97438 * 17 16 15 44 43 H 1.07994 * 120.00157 * 180.02562 * 25 18 17 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 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5539 0.0978 -2.4455 6 6 2.0644 -0.6231 -3.6948 7 6 3.5169 -1.0117 -3.5937 8 8 3.9254 -2.0008 -4.1780 9 8 4.2835 -0.3371 -2.9276 10 6 1.1497 -1.7673 -4.1627 11 6 0.4035 -0.7205 -5.0066 12 6 1.7078 0.0930 -5.0081 13 6 1.9587 -0.6926 1.1994 14 6 1.5601 0.0858 2.4268 15 6 2.3974 1.0654 2.9261 16 6 2.0320 1.7790 4.0524 17 6 0.8289 1.5132 4.6787 18 6 -0.0093 0.5340 4.1786 19 9 -2.9864 -0.1234 5.7280 20 9 -0.8457 0.2147 6.4295 21 9 -2.3231 0.1560 3.5691 22 9 -1.8732 1.7649 5.1161 23 9 -1.2956 -1.3943 4.8825 24 6 0.3541 -0.1765 3.0502 25 1 -0.3634 -1.0276 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5139 -0.8900 28 1 3.0450 -0.7707 -1.1559 29 1 1.5241 -1.6909 -1.2455 30 1 0.4676 0.1760 -2.4892 31 1 1.9886 1.0963 -2.3996 32 1 1.6641 -2.5219 -4.7577 33 1 0.5443 -2.1967 -3.3643 34 1 0.1130 -1.0816 -5.9932 35 1 -0.4142 -0.2336 -4.4752 36 1 1.5531 1.1657 -4.8925 37 1 2.3748 -0.1529 -5.8345 38 1 1.5241 -1.6910 1.2453 39 1 3.0450 -0.7707 1.1557 40 1 3.3377 1.2728 2.4369 41 1 2.6865 2.5442 4.4428 42 1 0.5436 2.0704 5.5588 43 1 -0.3008 -0.9411 2.6593 RHF calculation, no. of doubly occupied orbitals= 66 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=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 REAL300010106964.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 09:25:39 Heat of formation + Delta-G solvation = 391.035211 kcal Electronic energy + Delta-G solvation = -33149.024258 eV Core-core repulsion = 27709.253176 eV Total energy + Delta-G solvation = -5439.771082 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 341.151 amu Computer time = 39.16 seconds Orbital eigenvalues (eV) -44.37195 -44.21839 -44.12113 -44.02880 -43.90606 -43.88118 -41.76870 -40.38064 -37.24922 -35.35346 -33.82965 -33.69073 -32.37155 -30.66372 -28.31251 -26.55950 -26.03942 -25.35235 -24.48028 -23.78161 -20.82760 -20.65514 -19.39768 -19.24172 -18.57795 -18.19115 -18.06014 -17.00429 -16.70848 -16.23101 -15.94592 -15.81367 -15.60898 -15.57554 -15.14723 -15.08559 -14.87820 -14.73479 -14.70115 -14.62829 -14.53064 -14.47716 -14.30756 -14.30022 -14.15471 -14.10596 -13.87948 -13.84424 -13.77053 -13.64985 -13.54810 -13.37737 -12.98316 -12.66069 -12.40588 -12.09872 -11.97435 -11.91000 -11.87297 -11.76858 -11.34809 -11.14529 -10.83864 -9.05233 -8.94104 -8.39871 -5.30029 -4.77978 -4.02441 -1.93507 -1.73866 -0.32426 0.70530 1.13684 1.64078 1.68391 1.72925 1.99460 2.08334 2.19417 2.39004 2.50338 2.75203 2.79641 2.83719 2.96222 3.14047 3.14734 3.24926 3.32474 3.37388 3.50746 3.62471 3.64260 3.75530 3.80705 3.96760 4.08760 4.16993 4.29127 4.42340 4.68929 4.87704 4.90150 5.16105 5.23882 5.36675 5.48214 5.64226 5.93717 9.13097 9.49127 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.063 4.063 2 N -0.384 5.384 3 H 0.425 0.575 4 C -0.014 4.014 5 C -0.094 4.094 6 C -0.155 4.155 7 C 0.502 3.498 8 O -0.673 6.673 9 O -0.701 6.701 10 C -0.116 4.116 11 C -0.146 4.146 12 C -0.110 4.110 13 C 0.043 3.957 14 C -0.100 4.100 15 C -0.073 4.073 16 C -0.054 4.054 17 C -0.085 4.085 18 C 0.380 3.620 19 F -0.097 7.097 20 F -0.160 7.160 21 F -0.188 7.188 22 F -0.165 7.165 23 F -0.171 7.171 24 C -0.097 4.097 25 H 0.126 0.874 26 H 0.114 0.886 27 H 0.132 0.868 28 H 0.158 0.842 29 H 0.125 0.875 30 H 0.070 0.930 31 H 0.085 0.915 32 H 0.097 0.903 33 H 0.050 0.950 34 H 0.065 0.935 35 H 0.070 0.930 36 H 0.060 0.940 37 H 0.085 0.915 38 H 0.149 0.851 39 H 0.161 0.839 40 H 0.178 0.822 41 H 0.190 0.810 42 H 0.193 0.807 43 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.660 7.640 11.250 13.857 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 -0.205 4.205 2 N 0.040 4.960 3 H 0.261 0.739 4 C -0.133 4.133 5 C -0.132 4.132 6 C -0.159 4.159 7 C 0.336 3.664 8 O -0.586 6.586 9 O -0.619 6.619 10 C -0.153 4.153 11 C -0.184 4.184 12 C -0.147 4.147 13 C -0.078 4.078 14 C -0.101 4.101 15 C -0.091 4.091 16 C -0.071 4.071 17 C -0.103 4.103 18 C 0.373 3.627 19 F -0.097 7.097 20 F -0.158 7.158 21 F -0.186 7.186 22 F -0.163 7.163 23 F -0.169 7.169 24 C -0.115 4.115 25 H 0.144 0.856 26 H 0.132 0.868 27 H 0.150 0.850 28 H 0.175 0.825 29 H 0.143 0.857 30 H 0.088 0.912 31 H 0.103 0.897 32 H 0.116 0.884 33 H 0.069 0.931 34 H 0.084 0.916 35 H 0.089 0.911 36 H 0.079 0.921 37 H 0.104 0.896 38 H 0.167 0.833 39 H 0.178 0.822 40 H 0.195 0.805 41 H 0.207 0.793 42 H 0.210 0.790 43 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -2.333 7.231 11.230 13.558 hybrid contribution -1.674 0.087 0.710 1.821 sum -4.007 7.318 11.939 14.566 Atomic orbital electron populations 1.24289 0.76943 1.09900 1.09354 1.45533 1.15867 1.19205 1.15401 0.73922 1.24496 1.07559 0.99274 0.82008 1.21505 1.00003 0.99655 0.91999 1.23136 1.03121 0.97004 0.92602 1.17937 0.84916 0.83181 0.80340 1.90729 1.78937 1.33851 1.55101 1.90600 1.58566 1.60766 1.51948 1.22825 0.96565 0.96641 0.99270 1.22907 0.96488 0.98324 1.00656 1.22638 0.96919 0.97939 0.97230 1.22714 1.06952 0.98643 0.79474 1.19520 0.91714 1.00162 0.98716 1.21952 1.00255 0.91800 0.95128 1.21629 0.91542 1.00090 0.93845 1.22263 0.89755 0.94886 1.03357 1.26234 0.50990 0.98696 0.86772 2.00000 1.84363 1.56677 1.68685 1.99925 1.66235 1.87365 1.62316 1.99919 1.90030 1.83163 1.45487 1.99923 1.95548 1.36575 1.84232 1.99923 1.76184 1.45555 1.95250 1.21753 0.96397 1.01423 0.91964 0.85558 0.86786 0.84984 0.82460 0.85732 0.91173 0.89688 0.88444 0.93126 0.91589 0.91092 0.92122 0.89644 0.83317 0.82157 0.80456 0.79296 0.79046 0.79296 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 642. 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 -0.06 1.06 8.39 60.07 0.50 1.56 16 2 N -0.38 6.44 0.47 -244.37 -0.12 6.32 16 3 H 0.43 -8.03 8.31 -39.29 -0.33 -8.36 16 4 C -0.01 0.14 4.23 -3.82 -0.02 0.12 16 5 C -0.09 0.46 4.10 -26.73 -0.11 0.35 16 6 C -0.16 -0.57 0.98 -154.85 -0.15 -0.72 16 7 C 0.50 6.12 6.43 36.00 0.23 6.35 16 8 O -0.67 -12.10 16.87 -20.23 -0.34 -12.44 16 9 O -0.70 -9.60 15.97 -20.22 -0.32 -9.92 16 10 C -0.12 -0.35 7.07 -25.92 -0.18 -0.53 16 11 C -0.15 -0.21 7.73 -25.95 -0.20 -0.41 16 12 C -0.11 -0.45 7.22 -25.95 -0.19 -0.64 16 13 C 0.04 -0.77 4.81 -4.98 -0.02 -0.79 16 14 C -0.10 1.64 4.72 -104.62 -0.49 1.14 16 15 C -0.07 1.22 9.70 -39.59 -0.38 0.84 16 16 C -0.05 0.80 10.05 -39.59 -0.40 0.40 16 17 C -0.09 0.94 8.62 -39.58 -0.34 0.60 16 18 C 0.38 -3.13 4.82 -39.59 -0.19 -3.32 16 19 F -0.10 -0.59 16.66 2.25 0.04 -0.56 16 20 F -0.16 -0.25 15.32 2.25 0.03 -0.22 16 21 F -0.19 -0.02 15.30 2.25 0.03 0.02 16 22 F -0.16 -0.18 15.31 2.25 0.03 -0.15 16 23 F -0.17 -0.18 15.32 2.25 0.03 -0.15 16 24 C -0.10 1.23 6.41 -39.58 -0.25 0.97 16 25 H 0.13 -2.18 8.08 -51.93 -0.42 -2.60 16 26 H 0.11 -1.99 5.94 -51.93 -0.31 -2.30 16 27 H 0.13 -2.15 6.28 -51.93 -0.33 -2.48 16 28 H 0.16 -0.89 5.97 -51.93 -0.31 -1.20 16 29 H 0.12 -1.26 8.04 -51.93 -0.42 -1.68 16 30 H 0.07 -0.57 5.60 -51.93 -0.29 -0.86 16 31 H 0.08 -0.42 8.14 -51.93 -0.42 -0.84 16 32 H 0.10 0.70 7.35 -51.93 -0.38 0.32 16 33 H 0.05 -0.03 8.06 -51.93 -0.42 -0.45 16 34 H 0.07 0.14 8.14 -51.93 -0.42 -0.29 16 35 H 0.07 -0.10 7.65 -51.93 -0.40 -0.50 16 36 H 0.06 0.14 8.10 -51.93 -0.42 -0.29 16 37 H 0.08 0.63 8.10 -51.92 -0.42 0.21 16 38 H 0.15 -2.76 8.03 -51.93 -0.42 -3.18 16 39 H 0.16 -2.96 7.97 -51.93 -0.41 -3.37 16 40 H 0.18 -3.38 8.06 -52.48 -0.42 -3.80 16 41 H 0.19 -3.22 8.06 -52.49 -0.42 -3.64 16 42 H 0.19 -2.01 7.40 -52.49 -0.39 -2.40 16 43 H 0.19 -2.50 7.30 -52.49 -0.38 -2.88 16 LS Contribution 357.11 15.07 5.38 5.38 Total: 0.00 -41.22 357.11 -5.15 -46.38 By element: Atomic # 1 Polarization: -32.86 SS G_CDS: -7.73 Total: -40.59 kcal Atomic # 6 Polarization: 8.12 SS G_CDS: -2.20 Total: 5.93 kcal Atomic # 7 Polarization: 6.44 SS G_CDS: -0.12 Total: 6.32 kcal Atomic # 8 Polarization: -21.70 SS G_CDS: -0.66 Total: -22.37 kcal Atomic # 9 Polarization: -1.23 SS G_CDS: 0.18 Total: -1.06 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -41.22 -5.15 -46.38 kcal The number of atoms in the molecule is 43 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. REAL300010106964.mol2 44 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 437.413 kcal (2) G-P(sol) polarization free energy of solvation -41.224 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 396.190 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.154 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.378 kcal (6) G-S(sol) free energy of system = (1) + (5) 391.035 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.16 seconds