Wall clock time and date at job start Mon Jan 13 2020 21:08:17 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 N 1.46505 * 1 3 3 C 1.46495 * 119.99922 * 2 1 4 4 C 1.50700 * 109.47330 * 90.00084 * 3 2 1 5 5 C 1.38215 * 120.00165 * 270.27542 * 4 3 2 6 6 C 1.38251 * 120.00258 * 180.02562 * 5 4 3 7 7 C 1.38222 * 119.99689 * 359.97050 * 6 5 4 8 8 C 1.38251 * 120.00172 * 359.97438 * 7 6 5 9 Xx 1.81007 * 120.00105 * 179.97438 * 8 7 6 10 9 F 7.25609 * 136.05987 * 81.64887 * 2 1 3 11 10 F 1.61007 * 89.99811 * 314.99752 * 9 8 7 12 11 F 1.60997 * 89.99971 * 135.00028 * 9 8 7 13 12 F 1.60994 * 89.99791 * 44.99665 * 9 8 7 14 13 F 1.61002 * 89.99991 * 225.00025 * 9 8 7 15 14 C 1.38217 * 120.00327 * 359.81188 * 8 7 6 16 15 C 1.34774 * 119.99814 * 179.97438 * 2 1 3 17 16 O 1.21278 * 119.99839 * 183.97573 * 16 2 1 18 17 C 1.50705 * 120.00268 * 3.97576 * 16 2 1 19 18 C 1.52997 * 109.47249 * 289.90831 * 18 16 2 20 19 C 1.53003 * 109.47125 * 49.90275 * 18 16 2 21 20 C 1.50693 * 109.47134 * 169.90259 * 18 16 2 22 21 O 1.21925 * 120.00304 * 0.02562 * 21 18 16 23 22 O 1.21928 * 120.00123 * 180.02562 * 21 18 16 24 23 H 1.08998 * 109.46976 * 84.77835 * 1 2 3 25 24 H 1.09003 * 109.47108 * 204.78306 * 1 2 3 26 25 H 1.09006 * 109.46866 * 324.77822 * 1 2 3 27 26 H 1.09001 * 109.46847 * 210.00191 * 3 2 1 28 27 H 1.08994 * 109.47342 * 329.99845 * 3 2 1 29 28 H 1.07999 * 119.99445 * 359.97342 * 5 4 3 30 29 H 1.07999 * 120.00450 * 179.97438 * 6 5 4 31 30 H 1.08003 * 119.99749 * 179.97438 * 7 6 5 32 31 H 1.07998 * 120.00185 * 179.97438 * 15 8 7 33 32 H 1.09006 * 109.47131 * 40.53191 * 19 18 16 34 33 H 1.08998 * 109.47796 * 160.54058 * 19 18 16 35 34 H 1.09010 * 109.46524 * 280.54161 * 19 18 16 36 35 H 1.09005 * 109.47193 * 59.99942 * 20 18 16 37 36 H 1.08991 * 109.47474 * 180.02562 * 20 18 16 38 37 H 1.09000 * 109.46864 * 300.00662 * 20 18 16 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4970 2.0743 6 6 1.7553 2.8966 3.3776 7 6 2.9098 2.5023 4.0272 8 6 3.8337 1.7078 3.3739 9 9 6.6899 0.7313 4.9817 10 9 5.5486 2.6918 4.7736 11 9 5.1432 -0.3078 3.6751 12 9 4.4847 0.8284 5.5351 13 9 6.2072 1.5556 2.9136 14 6 3.6010 1.3047 2.0725 15 6 2.1389 -1.1672 0.0005 16 8 3.3495 -1.1684 0.0733 17 6 1.3881 -2.4708 -0.0894 18 6 0.6277 -2.7125 1.2161 19 6 0.3966 -2.4091 -1.2531 20 6 2.3627 -3.5970 -0.3190 21 8 3.5564 -3.3629 -0.4016 22 8 1.9576 -4.7423 -0.4223 23 1 -0.3633 0.0935 -1.0234 24 1 -0.3633 -0.9330 0.4308 25 1 -0.3633 0.8396 0.5927 26 1 3.1499 1.1383 -0.5139 27 1 1.6085 2.0283 -0.5138 28 1 0.6227 2.8054 1.5665 29 1 1.0334 3.5168 3.8881 30 1 3.0903 2.8148 5.0452 31 1 4.3229 0.6844 1.5620 32 1 0.1931 -1.7748 1.5624 33 1 -0.1661 -3.4397 1.0450 34 1 1.3146 -3.0953 1.9710 35 1 0.9383 -2.2369 -2.1832 36 1 -0.1467 -3.3517 -1.3178 37 1 -0.3083 -1.5945 -1.0870 RHF calculation, no. of doubly occupied orbitals= 63 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 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 REAL300009700690.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:08:17 Heat of formation + Delta-G solvation = 263.049667 kcal Electronic energy + Delta-G solvation = -32196.974752 eV Core-core repulsion = 26757.702585 eV Total energy + Delta-G solvation = -5439.272167 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 40.13 seconds Orbital eigenvalues (eV) -42.90880 -42.71143 -42.58509 -42.47390 -42.19086 -40.75816 -39.64546 -36.93474 -35.46875 -33.96384 -32.12782 -31.93103 -31.64422 -27.76966 -26.72123 -26.24215 -23.40044 -22.70584 -22.09051 -19.84660 -17.59717 -17.37146 -16.38246 -16.07875 -15.80740 -15.43104 -14.91118 -14.41359 -14.05136 -14.03042 -13.88953 -13.69303 -13.56497 -13.49793 -13.21515 -13.00266 -12.94053 -12.75021 -12.65574 -12.60276 -12.45468 -12.38773 -12.37711 -12.32827 -12.28836 -12.19614 -12.01989 -11.97204 -11.53922 -11.42498 -11.23792 -10.87270 -10.58792 -10.45419 -10.34446 -10.04261 -9.97519 -9.81022 -8.84655 -8.56987 -7.42561 -7.34966 -6.86784 -3.74511 -3.24229 -2.25084 0.02937 0.18671 2.49226 3.28252 3.29877 3.52309 3.72864 4.03046 4.13087 4.20424 4.56002 4.81704 4.96986 5.01514 5.21116 5.23522 5.27200 5.34918 5.41650 5.49085 5.50737 5.59640 5.66557 5.74341 5.98448 6.03300 6.18474 6.39227 6.46295 6.58116 6.72365 6.87234 6.96487 7.66296 8.86712 10.64299 11.06385 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.014480 B = 0.004925 C = 0.004147 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1933.290700 B = 5683.988761 C = 6749.913806 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.064 3.936 2 N -0.631 5.631 3 C 0.153 3.847 4 C -0.043 4.043 5 C -0.094 4.094 6 C -0.068 4.068 7 C -0.111 4.111 8 C 0.368 3.632 9 F -0.146 7.146 10 F -0.192 7.192 11 F -0.117 7.117 12 F -0.186 7.186 13 F -0.161 7.161 14 C -0.091 4.091 15 C 0.523 3.477 16 O -0.475 6.475 17 C -0.154 4.154 18 C -0.122 4.122 19 C -0.138 4.138 20 C 0.506 3.494 21 O -0.655 6.655 22 O -0.696 6.696 23 H 0.059 0.941 24 H 0.097 0.903 25 H 0.057 0.943 26 H 0.103 0.897 27 H 0.103 0.897 28 H 0.163 0.837 29 H 0.175 0.825 30 H 0.177 0.823 31 H 0.187 0.813 32 H 0.049 0.951 33 H 0.066 0.934 34 H 0.054 0.946 35 H 0.047 0.953 36 H 0.066 0.934 37 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.302 22.066 3.924 26.062 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 -0.078 4.078 2 N -0.369 5.369 3 C 0.030 3.970 4 C -0.045 4.045 5 C -0.112 4.112 6 C -0.086 4.086 7 C -0.129 4.129 8 C 0.362 3.638 9 F -0.146 7.146 10 F -0.190 7.190 11 F -0.115 7.115 12 F -0.184 7.184 13 F -0.160 7.160 14 C -0.109 4.109 15 C 0.311 3.689 16 O -0.343 6.343 17 C -0.160 4.160 18 C -0.179 4.179 19 C -0.196 4.196 20 C 0.338 3.662 21 O -0.567 6.567 22 O -0.613 6.613 23 H 0.077 0.923 24 H 0.115 0.885 25 H 0.076 0.924 26 H 0.121 0.879 27 H 0.121 0.879 28 H 0.181 0.819 29 H 0.192 0.808 30 H 0.194 0.806 31 H 0.204 0.796 32 H 0.067 0.933 33 H 0.085 0.915 34 H 0.073 0.927 35 H 0.066 0.934 36 H 0.085 0.915 37 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges -12.322 21.697 3.855 25.248 hybrid contribution 0.910 -0.133 0.844 1.248 sum -11.413 21.565 4.699 24.847 Atomic orbital electron populations 1.22385 0.80128 1.03765 1.01545 1.48318 1.06636 1.04625 1.77302 1.20381 1.00530 0.87393 0.88718 1.20776 0.89166 0.95976 0.98609 1.21703 0.99493 0.95523 0.94516 1.21349 0.93099 0.99851 0.94285 1.21773 0.89647 0.96848 1.04628 1.26830 0.54972 0.99250 0.82712 1.99999 1.98394 1.82114 1.34132 1.99917 1.92280 1.56949 1.69897 1.99929 1.98745 1.65682 1.47158 1.99919 1.79752 1.92205 1.46484 1.99922 1.94384 1.97618 1.24061 1.21985 0.98986 1.00092 0.89830 1.21098 0.88369 0.84284 0.75104 1.90754 1.13610 1.85740 1.44195 1.22255 1.00421 0.96243 0.97095 1.21684 0.99943 1.00267 0.95980 1.22068 0.98046 1.02416 0.97023 1.17681 0.85947 0.85103 0.77509 1.90762 1.18628 1.87158 1.60184 1.90641 1.83328 1.23650 1.63692 0.92307 0.88476 0.92396 0.87857 0.87878 0.81940 0.80796 0.80561 0.79613 0.93255 0.91457 0.92664 0.93366 0.91482 0.91907 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 898. 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 0.58 8.25 59.85 0.49 1.08 16 2 N -0.63 -8.48 2.85 -182.95 -0.52 -9.01 16 3 C 0.15 1.49 5.52 -5.20 -0.03 1.46 16 4 C -0.04 -0.38 5.46 -104.62 -0.57 -0.95 16 5 C -0.09 -0.41 9.70 -39.58 -0.38 -0.80 16 6 C -0.07 -0.27 10.05 -39.58 -0.40 -0.66 16 7 C -0.11 -0.90 8.62 -39.58 -0.34 -1.24 16 8 C 0.37 4.83 4.82 -39.58 -0.19 4.64 16 9 F -0.15 -3.40 16.66 2.25 0.04 -3.37 16 10 F -0.19 -3.51 15.32 2.25 0.03 -3.48 16 11 F -0.12 -2.63 15.30 2.25 0.03 -2.60 16 12 F -0.19 -3.56 15.31 2.25 0.03 -3.53 16 13 F -0.16 -3.28 15.32 2.25 0.03 -3.25 16 14 C -0.09 -1.17 8.17 -39.58 -0.32 -1.50 16 15 C 0.52 11.06 6.41 -10.98 -0.07 10.99 16 16 O -0.47 -12.38 13.15 -18.85 -0.25 -12.63 16 17 C -0.15 -3.58 0.66 -156.81 -0.10 -3.69 16 18 C -0.12 -2.37 8.04 37.16 0.30 -2.07 16 19 C -0.14 -2.60 7.87 37.16 0.29 -2.31 16 20 C 0.51 16.48 6.61 36.00 0.24 16.72 16 21 O -0.66 -24.11 15.13 -27.96 -0.42 -24.54 16 22 O -0.70 -24.57 17.71 -20.23 -0.36 -24.93 16 23 H 0.06 0.47 7.15 -51.93 -0.37 0.09 16 24 H 0.10 1.03 3.29 -51.93 -0.17 0.86 16 25 H 0.06 0.30 8.11 -51.93 -0.42 -0.12 16 26 H 0.10 1.23 7.42 -51.93 -0.39 0.85 16 27 H 0.10 0.52 8.02 -51.93 -0.42 0.11 16 28 H 0.16 0.11 8.06 -52.49 -0.42 -0.31 16 29 H 0.17 -0.04 8.06 -52.49 -0.42 -0.46 16 30 H 0.18 1.26 7.40 -52.48 -0.39 0.87 16 31 H 0.19 3.07 6.77 -52.49 -0.36 2.72 16 32 H 0.05 0.72 5.49 -51.93 -0.29 0.44 16 33 H 0.07 1.24 7.98 -51.93 -0.41 0.83 16 34 H 0.05 1.22 7.98 -51.92 -0.41 0.80 16 35 H 0.05 0.95 8.14 -51.93 -0.42 0.53 16 36 H 0.07 1.32 8.07 -51.93 -0.42 0.90 16 37 H 0.06 0.84 3.74 -51.93 -0.19 0.65 16 LS Contribution 322.63 15.07 4.86 4.86 Total: -1.00 -48.94 322.63 -3.11 -52.04 By element: Atomic # 1 Polarization: 14.25 SS G_CDS: -5.51 Total: 8.75 kcal Atomic # 6 Polarization: 22.76 SS G_CDS: -1.09 Total: 21.67 kcal Atomic # 7 Polarization: -8.48 SS G_CDS: -0.52 Total: -9.01 kcal Atomic # 8 Polarization: -61.07 SS G_CDS: -1.03 Total: -62.10 kcal Atomic # 9 Polarization: -16.40 SS G_CDS: 0.18 Total: -16.22 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -48.94 -3.11 -52.04 kcal The number of atoms in the molecule is 37 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. REAL300009700690.mol2 38 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 315.093 kcal (2) G-P(sol) polarization free energy of solvation -48.935 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 266.158 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.108 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.043 kcal (6) G-S(sol) free energy of system = (1) + (5) 263.050 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.13 seconds