Wall clock time and date at job start Mon Jan 13 2020 19:59:49 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 1.52995 * 1 3 3 C 1.52996 * 109.47599 * 2 1 4 4 C 1.52998 * 109.47302 * 120.00294 * 2 1 3 5 5 C 1.52993 * 109.47032 * 304.99975 * 4 2 1 6 6 N 1.46508 * 109.47010 * 64.99652 * 4 2 1 7 7 S 1.65599 * 119.99910 * 198.95921 * 6 4 2 8 8 O 1.42107 * 106.39782 * 51.48191 * 7 6 4 9 9 O 1.42100 * 106.40101 * 184.39775 * 7 6 4 10 10 C 1.76201 * 107.22022 * 297.94056 * 7 6 4 11 11 C 1.38200 * 119.99808 * 275.35723 * 10 7 6 12 12 C 1.38258 * 120.00059 * 180.02562 * 11 10 7 13 13 C 1.38218 * 119.99993 * 359.97429 * 12 11 10 14 14 C 1.38256 * 119.99685 * 359.97438 * 13 12 11 15 Xx 1.80999 * 119.99932 * 179.97438 * 14 13 12 16 15 F 8.32457 * 122.31578 * 89.97448 * 2 1 3 17 16 F 1.60999 * 89.99883 * 314.99597 * 15 14 13 18 17 F 1.60993 * 90.00290 * 134.99825 * 15 14 13 19 18 F 1.60996 * 90.00301 * 44.99551 * 15 14 13 20 19 F 1.61002 * 89.99871 * 224.99763 * 15 14 13 21 20 C 1.38215 * 120.00273 * 359.80649 * 14 13 12 22 21 C 1.50695 * 109.47335 * 184.99762 * 4 2 1 23 22 O 1.21924 * 120.00066 * 69.08667 * 22 4 2 24 23 O 1.21922 * 120.00008 * 249.08562 * 22 4 2 25 24 H 1.08998 * 109.47620 * 179.97438 * 1 2 3 26 25 H 1.09000 * 109.47289 * 299.99670 * 1 2 3 27 26 H 1.09005 * 109.46929 * 59.99859 * 1 2 3 28 27 H 1.09008 * 109.46891 * 239.99815 * 2 1 3 29 28 H 1.09007 * 109.46789 * 59.99570 * 3 2 1 30 29 H 1.08998 * 109.47722 * 180.02562 * 3 2 1 31 30 H 1.09009 * 109.47401 * 300.00423 * 3 2 1 32 31 H 1.09003 * 109.47194 * 67.92464 * 5 4 2 33 32 H 1.09002 * 109.47223 * 187.92287 * 5 4 2 34 33 H 1.09001 * 109.47256 * 307.92725 * 5 4 2 35 34 H 0.96996 * 119.99937 * 18.95900 * 6 4 2 36 35 H 1.08002 * 120.00364 * 359.97438 * 11 10 7 37 36 H 1.08002 * 120.00412 * 179.97438 * 12 11 10 38 37 H 1.08000 * 120.00148 * 179.97438 * 13 12 11 39 38 H 1.07997 * 120.00096 * 180.02562 * 21 14 13 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 2.0401 1.4424 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 1.4300 -0.0764 2.4952 6 7 1.6523 -2.1329 1.1904 7 16 1.6416 -3.0468 2.5714 8 8 0.8783 -2.3220 3.5262 9 8 1.3285 -4.3740 2.1719 10 6 3.2937 -3.0877 3.1827 11 6 4.1894 -4.0184 2.6911 12 6 5.4856 -4.0509 3.1711 13 6 5.8857 -3.1524 4.1421 14 6 4.9899 -2.2207 4.6331 15 9 5.9801 0.0031 7.0352 16 9 6.2362 -2.2369 6.7102 17 9 4.7911 0.1479 5.1002 18 9 6.8749 -0.7695 5.0906 19 9 4.1524 -1.3194 6.7198 20 6 3.6954 -2.1852 4.1500 21 6 3.5418 -0.6150 1.3126 22 8 4.0680 0.4624 1.5336 23 8 4.2309 -1.6065 1.1430 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3634 0.5138 0.8900 26 1 -0.3633 0.5139 -0.8900 27 1 1.8933 -0.5139 -0.8900 28 1 1.6766 1.9563 0.8900 29 1 3.1300 1.4424 -0.0005 30 1 1.6767 1.9564 -0.8900 31 1 0.3586 -0.2756 2.5200 32 1 1.8979 -0.4942 3.3867 33 1 1.5987 1.0001 2.4668 34 1 1.4020 -2.5323 0.3427 35 1 3.8767 -4.7208 1.9327 36 1 6.1855 -4.7784 2.7873 37 1 6.8981 -3.1780 4.5174 38 1 2.9958 -1.4572 4.5332 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300008186597.mol2 39 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 19:59:49 Heat of formation + Delta-G solvation = 212.180262 kcal Electronic energy + Delta-G solvation = -36960.616652 eV Core-core repulsion = 31134.071057 eV Total energy + Delta-G solvation = -5826.545594 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 20.85 seconds Orbital eigenvalues (eV) -42.80569 -42.74225 -42.41574 -41.97210 -41.87129 -39.72118 -38.91997 -37.11874 -35.81617 -35.53868 -33.14027 -31.95714 -31.90270 -31.19739 -28.49490 -26.60943 -24.04088 -23.75103 -22.82896 -20.04475 -19.23277 -18.04836 -17.80390 -17.35303 -16.34922 -16.21655 -15.52092 -15.00500 -14.60655 -14.50607 -14.10117 -13.85505 -13.67881 -13.53852 -13.38179 -13.23040 -12.95238 -12.82231 -12.74008 -12.70419 -12.55194 -12.43685 -12.28667 -12.13697 -12.12354 -12.02162 -11.97185 -11.88517 -11.75891 -11.74294 -11.64510 -11.58425 -11.37146 -10.99141 -10.87763 -10.79922 -10.51476 -10.42543 -10.23324 -10.01574 -9.76729 -9.71727 -9.49929 -9.35273 -7.82137 -7.65235 -7.05988 -3.54738 -3.15624 -1.81350 0.24207 0.62734 0.67296 2.84720 3.16478 3.85433 3.99926 4.11068 4.52536 4.59053 4.71242 4.87335 4.94735 5.19447 5.36807 5.45348 5.50886 5.63532 5.66856 5.67969 5.72717 5.91177 6.00415 6.05361 6.12775 6.24980 6.33971 6.43933 6.45141 6.59608 6.70587 6.77404 7.04342 7.21453 7.39962 10.26179 10.65034 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012405 B = 0.005442 C = 0.004728 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2256.682216 B = 5144.374495 C = 5921.259789 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.072 4.072 3 C -0.148 4.148 4 C 0.100 3.900 5 C -0.157 4.157 6 N -1.072 6.072 7 S 2.703 3.297 8 O -0.947 6.947 9 O -0.962 6.962 10 C -0.595 4.595 11 C 0.028 3.972 12 C -0.084 4.084 13 C -0.062 4.062 14 C 0.350 3.650 15 F -0.044 7.044 16 F -0.147 7.147 17 F -0.118 7.118 18 F -0.224 7.224 19 F -0.249 7.249 20 C -0.008 4.008 21 C 0.486 3.514 22 O -0.666 6.666 23 O -0.685 6.685 24 H 0.051 0.949 25 H 0.059 0.941 26 H 0.049 0.951 27 H 0.067 0.933 28 H 0.054 0.946 29 H 0.088 0.912 30 H 0.038 0.962 31 H 0.067 0.933 32 H 0.054 0.946 33 H 0.078 0.922 34 H 0.414 0.586 35 H 0.168 0.832 36 H 0.176 0.824 37 H 0.176 0.824 38 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.446 -8.493 -1.772 9.336 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 -0.206 4.206 2 C -0.092 4.092 3 C -0.205 4.205 4 C 0.010 3.990 5 C -0.215 4.215 6 N -0.834 5.834 7 S 2.788 3.212 8 O -0.937 6.937 9 O -0.952 6.952 10 C -0.677 4.677 11 C 0.009 3.991 12 C -0.102 4.102 13 C -0.080 4.080 14 C 0.342 3.658 15 F -0.044 7.044 16 F -0.146 7.146 17 F -0.116 7.116 18 F -0.221 7.221 19 F -0.245 7.245 20 C -0.027 4.027 21 C 0.319 3.681 22 O -0.579 6.579 23 O -0.602 6.602 24 H 0.070 0.930 25 H 0.078 0.922 26 H 0.068 0.932 27 H 0.085 0.915 28 H 0.073 0.927 29 H 0.106 0.894 30 H 0.057 0.943 31 H 0.086 0.914 32 H 0.072 0.928 33 H 0.096 0.904 34 H 0.249 0.751 35 H 0.185 0.815 36 H 0.193 0.807 37 H 0.193 0.807 38 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -3.649 -8.772 -1.180 9.574 hybrid contribution 0.852 1.039 0.387 1.398 sum -2.796 -7.734 -0.792 8.262 Atomic orbital electron populations 1.21938 0.95842 1.01292 1.01504 1.20947 0.94735 0.97237 0.96313 1.21999 1.04633 0.93909 0.99980 1.22136 1.02727 0.77419 0.96723 1.22411 1.00789 1.02587 0.95718 1.54982 1.83032 1.20605 1.24746 1.01860 0.73004 0.72762 0.73617 1.93658 1.65946 1.72524 1.61569 1.93574 1.82608 1.36387 1.82619 1.31566 1.27758 1.02661 1.05743 1.21173 0.91724 0.93098 0.93094 1.21380 0.96999 0.97908 0.93934 1.21913 1.02079 0.89995 0.93977 1.26607 0.90524 0.73858 0.74809 1.99963 1.79412 1.98842 1.26138 1.99956 1.42091 1.97533 1.75054 1.99924 1.82858 1.96727 1.32105 1.99927 1.86084 1.76007 1.60044 1.99925 1.41426 1.86522 1.96662 1.21227 0.93661 0.96605 0.91165 1.18359 0.85470 0.86689 0.77631 1.90696 1.74021 1.33844 1.59355 1.90604 1.64464 1.42994 1.62112 0.93037 0.92200 0.93198 0.91461 0.92690 0.89360 0.94295 0.91444 0.92757 0.90362 0.75106 0.81460 0.80681 0.80684 0.80038 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 410. 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 -0.15 -2.11 8.60 37.16 0.32 -1.80 16 2 C -0.07 -1.28 2.31 -90.63 -0.21 -1.49 16 3 C -0.15 -2.75 8.27 37.16 0.31 -2.45 16 4 C 0.10 2.02 0.61 -132.97 -0.08 1.94 16 5 C -0.16 -3.13 5.96 37.15 0.22 -2.91 16 6 N -1.07 -18.39 4.54 -0.40 0.00 -18.39 16 7 S 2.70 45.69 5.44 -107.50 -0.58 45.11 16 8 O -0.95 -17.44 13.55 -57.17 -0.77 -18.22 16 9 O -0.96 -15.98 17.43 -57.17 -1.00 -16.98 16 10 C -0.60 -10.26 3.52 -39.59 -0.14 -10.40 16 11 C 0.03 0.39 8.49 -39.59 -0.34 0.05 16 12 C -0.08 -1.00 10.05 -39.58 -0.40 -1.40 16 13 C -0.06 -0.91 8.62 -39.58 -0.34 -1.25 16 14 C 0.35 6.71 4.82 -39.58 -0.19 6.52 16 15 F -0.04 -1.01 16.66 2.25 0.04 -0.98 16 16 F -0.15 -2.98 15.32 2.25 0.03 -2.95 16 17 F -0.12 -2.98 15.30 2.25 0.03 -2.94 16 18 F -0.22 -5.22 15.31 2.25 0.03 -5.18 16 19 F -0.25 -5.63 15.32 2.25 0.03 -5.60 16 20 C -0.01 -0.15 6.96 -39.58 -0.28 -0.43 16 21 C 0.49 12.46 5.35 36.00 0.19 12.65 16 22 O -0.67 -19.79 15.11 -20.23 -0.31 -20.09 16 23 O -0.69 -17.87 14.18 -20.23 -0.29 -18.16 16 24 H 0.05 0.66 7.64 -51.93 -0.40 0.27 16 25 H 0.06 0.85 6.53 -51.93 -0.34 0.51 16 26 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 27 H 0.07 1.17 8.14 -51.92 -0.42 0.75 16 28 H 0.05 1.01 6.41 -51.92 -0.33 0.68 16 29 H 0.09 1.99 5.79 -51.93 -0.30 1.69 16 30 H 0.04 0.61 8.14 -51.92 -0.42 0.18 16 31 H 0.07 1.19 6.27 -51.93 -0.33 0.87 16 32 H 0.05 1.13 4.19 -51.93 -0.22 0.91 16 33 H 0.08 1.59 6.23 -51.93 -0.32 1.26 16 34 H 0.41 5.93 8.55 -34.47 -0.29 5.64 16 35 H 0.17 1.83 7.75 -52.49 -0.41 1.42 16 36 H 0.18 1.20 8.06 -52.49 -0.42 0.78 16 37 H 0.18 2.17 7.40 -52.49 -0.39 1.78 16 38 H 0.18 3.64 5.20 -52.49 -0.27 3.37 16 LS Contribution 326.16 15.07 4.92 4.92 Total: -1.00 -36.03 326.16 -4.08 -40.11 By element: Atomic # 1 Polarization: 25.59 SS G_CDS: -5.29 Total: 20.30 kcal Atomic # 6 Polarization: -0.02 SS G_CDS: -0.93 Total: -0.95 kcal Atomic # 7 Polarization: -18.39 SS G_CDS: 0.00 Total: -18.39 kcal Atomic # 8 Polarization: -71.08 SS G_CDS: -2.36 Total: -73.44 kcal Atomic # 9 Polarization: -17.82 SS G_CDS: 0.18 Total: -17.65 kcal Atomic # 16 Polarization: 45.69 SS G_CDS: -0.58 Total: 45.11 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -36.03 -4.08 -40.11 kcal The number of atoms in the molecule is 38 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. REAL300008186597.mol2 39 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 252.289 kcal (2) G-P(sol) polarization free energy of solvation -36.029 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.260 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.080 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.109 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.180 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.86 seconds