Wall clock time and date at job start Thu Jan 16 2020 20:17:28 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09008 * 109.51197 * 240.00228 * 4 2 1 6 6 C 1.53294 * 109.51574 * 119.89582 * 4 2 1 7 7 N 1.47160 * 108.38301 * 187.77412 * 6 4 2 8 8 S 1.65601 * 120.97962 * 230.51317 * 7 6 4 9 9 O 1.42105 * 106.40174 * 203.54116 * 8 7 6 10 10 O 1.42099 * 106.40179 * 336.46308 * 8 7 6 11 11 C 1.76199 * 107.21922 * 90.00153 * 8 7 6 12 12 C 1.38234 * 120.00225 * 270.27651 * 11 8 7 13 13 C 1.38234 * 119.99894 * 180.02562 * 12 11 8 14 14 C 1.38228 * 120.00486 * 359.97118 * 13 12 11 15 Xx 1.80999 * 120.00305 * 179.97438 * 14 13 12 16 15 F 9.69602 * 137.70525 * 119.54115 * 2 1 3 17 16 F 1.60996 * 90.00103 * 135.00037 * 15 14 13 18 17 F 1.61007 * 89.99726 * 314.99744 * 15 14 13 19 18 F 1.61005 * 89.99825 * 225.00007 * 15 14 13 20 19 F 1.60989 * 90.00021 * 44.99850 * 15 14 13 21 20 C 1.38242 * 119.99769 * 359.96028 * 14 13 12 22 21 C 1.38231 * 119.99861 * 359.85197 * 21 14 13 23 22 C 1.47150 * 118.03480 * 50.53844 * 7 6 4 24 23 C 1.53297 * 108.38347 * 309.46008 * 23 7 6 25 24 O 1.42958 * 109.26445 * 52.28078 * 24 23 7 26 25 H 1.08993 * 109.68542 * 307.49530 * 6 4 2 27 26 H 1.09001 * 109.68185 * 68.05413 * 6 4 2 28 27 H 1.07995 * 119.99949 * 359.96906 * 12 11 8 29 28 H 1.08006 * 119.99526 * 179.97438 * 13 12 11 30 29 H 1.08002 * 119.99974 * 180.02562 * 21 14 13 31 30 H 1.08003 * 119.99978 * 179.97438 * 22 21 14 32 31 H 1.08998 * 109.68155 * 69.18748 * 23 7 6 33 32 H 1.09003 * 109.68060 * 189.74200 * 23 7 6 34 33 H 1.09001 * 109.51108 * 172.23067 * 24 23 7 35 34 H 1.09001 * 109.51635 * 292.38018 * 24 23 7 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 1.9728 -1.3050 0.0061 5 1 2.5997 -1.3592 0.8962 6 6 2.8525 -1.3942 -1.2461 7 7 3.4297 -2.7462 -1.3124 8 16 5.0559 -2.9690 -1.5319 9 8 5.2114 -4.2663 -2.0908 10 8 5.5415 -1.7896 -2.1583 11 6 5.7954 -3.0240 0.0664 12 6 6.2384 -1.8586 0.6635 13 6 6.8190 -1.9019 1.9173 14 6 6.9561 -3.1103 2.5742 15 9 8.3913 -3.2171 5.6767 16 9 6.5484 -4.1512 4.7233 17 9 8.8856 -2.1828 3.7077 18 9 8.5936 -4.4401 3.7652 19 9 6.8404 -1.8940 4.6659 20 6 6.5118 -4.2756 1.9777 21 6 5.9276 -4.2319 0.7257 22 6 2.5191 -3.8943 -1.1783 23 6 1.6556 -3.6833 0.0706 24 8 1.0447 -2.3923 0.0090 25 1 2.2476 -1.2094 -2.1337 26 1 3.6524 -0.6561 -1.1861 27 1 6.1318 -0.9145 0.1501 28 1 7.1655 -0.9914 2.3836 29 1 6.6185 -5.2197 2.4912 30 1 5.5809 -5.1423 0.2595 31 1 1.8806 -3.9612 -2.0592 32 1 3.0982 -4.8119 -1.0735 33 1 0.8824 -4.4504 0.1125 34 1 2.2813 -3.7470 0.9609 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). 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017307153.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:17:28 Heat of formation + Delta-G solvation = 178.773559 kcal Electronic energy + Delta-G solvation = -34415.201031 eV Core-core repulsion = 28451.373719 eV Total energy + Delta-G solvation = -5963.827312 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 14.93 seconds Orbital eigenvalues (eV) -43.04110 -41.66310 -41.26113 -40.73726 -40.19380 -40.15891 -40.08629 -40.03265 -39.21601 -38.16613 -37.68816 -37.25210 -34.09986 -32.62811 -32.37039 -29.96564 -27.38564 -24.54600 -24.18411 -23.88192 -22.31007 -21.22145 -20.01846 -19.51897 -19.27145 -18.75827 -18.60664 -17.79302 -17.24297 -17.08172 -16.72983 -16.62154 -16.31523 -16.17010 -15.75160 -15.55597 -14.98004 -14.72661 -14.52059 -14.37192 -13.80094 -13.72503 -13.50948 -13.09471 -12.83559 -12.72094 -12.64558 -12.49558 -12.28464 -12.16682 -12.10514 -11.44312 -11.06187 -11.03202 -10.79791 -10.70129 -10.62899 -10.54020 -10.34300 -10.15004 -10.00236 -9.86132 -9.67139 -9.31424 -8.70234 -8.57635 -5.84155 -2.84964 -1.99431 -1.06252 -0.72142 -0.22185 0.41800 0.60558 0.85968 1.57932 1.59667 1.70860 1.95634 2.19480 2.35183 2.60609 2.87535 2.99979 3.26318 3.35585 3.51509 3.55840 3.59017 3.74984 3.85310 3.87275 4.21435 4.27365 4.29311 4.29654 4.31746 4.57883 4.59042 5.27404 5.45933 5.54027 5.93168 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.011680 B = 0.003862 C = 0.003430 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2396.611520 B = 7248.221416 C = 8161.898396 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.416 6.416 2 C 0.522 3.478 3 O -0.455 6.455 4 C 0.115 3.885 5 H 0.186 0.814 6 C 0.113 3.887 7 N -0.753 5.753 8 S 2.704 3.296 9 O -0.873 6.873 10 O -0.887 6.887 11 C -0.721 4.721 12 C 0.042 3.958 13 C -0.186 4.186 14 C 0.474 3.526 15 F -0.281 7.281 16 F -0.584 7.584 17 F -0.600 7.600 18 F -0.602 7.602 19 F -0.575 7.575 20 C -0.183 4.183 21 C 0.051 3.949 22 C 0.057 3.943 23 C 0.037 3.963 24 O -0.206 6.206 25 H 0.248 0.752 26 H 0.201 0.799 27 H 0.229 0.771 28 H 0.124 0.876 29 H 0.131 0.869 30 H 0.241 0.759 31 H 0.255 0.745 32 H 0.204 0.796 33 H 0.226 0.774 34 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -40.986 -2.176 -48.462 63.507 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 -0.314 6.314 2 C 0.342 3.658 3 O -0.352 6.352 4 C 0.036 3.964 5 H 0.203 0.797 6 C -0.021 4.021 7 N -0.598 5.598 8 S 2.790 3.210 9 O -0.863 6.863 10 O -0.876 6.876 11 C -0.802 4.802 12 C 0.024 3.976 13 C -0.205 4.205 14 C 0.463 3.537 15 F -0.281 7.281 16 F -0.580 7.580 17 F -0.598 7.598 18 F -0.599 7.599 19 F -0.573 7.573 20 C -0.202 4.202 21 C 0.033 3.967 22 C -0.070 4.070 23 C -0.040 4.040 24 O -0.103 6.103 25 H 0.264 0.736 26 H 0.219 0.781 27 H 0.245 0.755 28 H 0.142 0.858 29 H 0.149 0.851 30 H 0.257 0.743 31 H 0.270 0.730 32 H 0.221 0.779 33 H 0.242 0.758 34 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -41.246 -1.614 -49.047 64.105 hybrid contribution 1.930 0.113 4.310 4.724 sum -39.316 -1.501 -44.737 59.577 Atomic orbital electron populations 1.91232 1.13299 1.62089 1.64810 1.19985 0.86113 0.84579 0.75162 1.91323 1.67726 1.14979 1.61205 1.29017 0.81849 0.83763 1.01725 0.79719 1.25773 1.02827 0.82964 0.90496 1.61765 1.31976 1.16871 1.49184 1.03346 0.71452 0.74972 0.71266 1.93795 1.81366 1.38182 1.72922 1.93788 1.74542 1.48742 1.70572 1.31226 1.24009 0.98382 1.26615 1.21383 0.88561 1.01314 0.86376 1.21842 1.04451 0.97190 0.97012 1.25857 0.80446 0.96205 0.51174 1.99920 1.99780 1.93306 1.35072 1.99882 1.86519 1.84998 1.86572 1.99878 1.93102 1.87169 1.79612 1.99899 1.85347 1.95171 1.79512 1.99889 1.96883 1.66638 1.93882 1.21982 1.02277 0.98101 0.97836 1.21485 0.89598 1.00001 0.85648 1.25924 0.95876 0.88773 0.96435 1.26626 1.03034 0.80849 0.93537 1.87895 1.34616 1.17002 1.70762 0.73640 0.78145 0.75470 0.85846 0.85124 0.74304 0.72993 0.77897 0.75787 0.82082 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 242. 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 -0.42 -2.48 17.40 25.16 0.44 -2.04 16 2 C 0.52 -1.00 7.46 71.23 0.53 -0.47 16 3 O -0.45 -3.16 17.88 19.04 0.34 -2.82 16 4 C 0.12 -2.03 3.27 29.94 0.10 -1.93 16 5 H 0.19 -3.55 8.14 -2.38 -0.02 -3.57 16 6 C 0.11 -2.92 5.76 86.35 0.50 -2.42 16 7 N -0.75 19.55 3.34 -511.61 -1.71 17.84 16 8 S 2.70 -28.76 5.70 -56.49 -0.32 -29.08 16 9 O -0.87 7.32 16.08 -128.00 -2.06 5.27 16 10 O -0.89 4.80 16.09 -128.00 -2.06 2.74 16 11 C -0.72 -5.91 5.97 22.27 0.13 -5.77 16 12 C 0.04 0.83 9.52 22.27 0.21 1.04 16 13 C -0.19 -9.26 8.62 22.27 0.19 -9.07 16 14 C 0.47 32.05 4.82 22.27 0.11 32.16 16 15 F -0.28 -32.79 16.66 44.97 0.75 -32.04 16 16 F -0.58 -60.25 15.31 44.97 0.69 -59.56 16 17 F -0.60 -64.72 15.32 44.97 0.69 -64.03 16 18 F -0.60 -64.39 15.32 44.97 0.69 -63.70 16 19 F -0.58 -59.86 15.31 44.97 0.69 -59.17 16 20 C -0.18 -8.73 8.62 22.27 0.19 -8.54 16 21 C 0.05 0.86 9.52 22.27 0.21 1.07 16 22 C 0.06 -2.01 6.57 86.35 0.57 -1.45 16 23 C 0.04 -1.14 6.98 72.08 0.50 -0.64 16 24 O -0.21 4.61 9.92 -130.03 -1.29 3.32 16 25 H 0.25 -8.79 8.13 -2.39 -0.02 -8.81 16 26 H 0.20 -5.23 7.25 -2.39 -0.02 -5.25 16 27 H 0.23 1.16 7.62 -2.91 -0.02 1.14 16 28 H 0.12 7.40 7.40 -2.91 -0.02 7.38 16 29 H 0.13 7.43 7.40 -2.91 -0.02 7.40 16 30 H 0.24 -0.06 7.62 -2.91 -0.02 -0.08 16 31 H 0.26 -11.43 8.14 -2.39 -0.02 -11.45 16 32 H 0.20 -7.71 7.25 -2.39 -0.02 -7.73 16 33 H 0.23 -8.38 8.14 -2.39 -0.02 -8.40 16 34 H 0.16 -4.74 8.14 -2.39 -0.02 -4.76 16 Total: -1.00 -313.28 326.69 -0.13 -313.42 By element: Atomic # 1 Polarization: -33.90 SS G_CDS: -0.22 Total: -34.12 kcal Atomic # 6 Polarization: 0.73 SS G_CDS: 3.25 Total: 3.98 kcal Atomic # 7 Polarization: 19.55 SS G_CDS: -1.71 Total: 17.84 kcal Atomic # 8 Polarization: 11.09 SS G_CDS: -4.63 Total: 6.46 kcal Atomic # 9 Polarization: -282.00 SS G_CDS: 3.50 Total: -278.50 kcal Atomic # 16 Polarization: -28.76 SS G_CDS: -0.32 Total: -29.08 kcal Total: -313.28 -0.13 -313.42 kcal The number of atoms in the molecule is 34 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. REAL300017307153.mol2 35 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 492.189 kcal (2) G-P(sol) polarization free energy of solvation -313.285 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 178.904 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.131 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -313.416 kcal (6) G-S(sol) free energy of system = (1) + (5) 178.774 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.93 seconds