Wall clock time and date at job start Mon Jan 13 2020 22:26:08 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 1.52998 * 1 3 3 C 1.54323 * 109.88255 * 2 1 4 4 C 1.50709 * 110.71935 * 338.86135 * 3 2 1 5 5 O 1.21914 * 120.00309 * 84.60105 * 4 3 2 6 6 O 1.21923 * 119.99394 * 264.60327 * 4 3 2 7 7 C 1.55157 * 102.94570 * 97.22077 * 3 2 1 8 8 C 1.54915 * 101.57990 * 35.50041 * 7 3 2 9 9 N 1.47025 * 109.87931 * 117.80313 * 2 1 3 10 10 S 1.65600 * 125.64519 * 59.50710 * 9 2 1 11 11 O 1.42102 * 106.40408 * 23.53666 * 10 9 2 12 12 O 1.42101 * 106.40190 * 156.45642 * 10 9 2 13 13 C 1.76194 * 107.21851 * 269.99575 * 10 9 2 14 14 C 1.38217 * 119.99864 * 270.27352 * 13 10 9 15 15 C 1.38260 * 119.99713 * 179.97438 * 14 13 10 16 16 C 1.38212 * 120.00330 * 359.97438 * 15 14 13 17 17 C 1.38256 * 119.99597 * 359.97438 * 16 15 14 18 Xx 1.81004 * 119.99684 * 179.97438 * 17 16 15 19 18 F 7.36153 * 24.05095 * 152.89268 * 2 1 3 20 19 F 1.60995 * 90.00298 * 315.00212 * 18 17 16 21 20 F 1.61008 * 89.99889 * 135.00336 * 18 17 16 22 21 F 1.61000 * 89.99780 * 45.00308 * 18 17 16 23 22 F 1.61000 * 90.00220 * 225.00308 * 18 17 16 24 23 C 1.38206 * 120.00455 * 359.81623 * 17 16 15 25 24 H 1.08999 * 109.47527 * 298.46971 * 1 2 3 26 25 H 1.09005 * 109.47426 * 58.47267 * 1 2 3 27 26 H 1.08999 * 109.47228 * 178.47086 * 1 2 3 28 27 H 1.08993 * 109.87315 * 238.82593 * 2 1 3 29 28 H 1.08990 * 110.72062 * 215.76462 * 3 2 1 30 29 H 1.08996 * 111.00846 * 153.57494 * 7 3 2 31 30 H 1.09001 * 111.00651 * 277.42902 * 7 3 2 32 31 H 1.09006 * 110.36019 * 81.82789 * 8 7 3 33 32 H 1.08996 * 110.37022 * 204.15099 * 8 7 3 34 33 H 1.08002 * 120.00129 * 359.97438 * 14 13 10 35 34 H 1.08000 * 119.99852 * 179.97438 * 15 14 13 36 35 H 1.07994 * 120.00043 * 179.97438 * 16 15 14 37 36 H 1.08000 * 120.00235 * 179.97438 * 24 17 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 6 1.5300 0.0000 0.0000 3 6 2.0548 1.4512 0.0000 4 6 0.9998 2.3998 -0.5083 5 8 0.1541 2.8362 0.2537 6 8 0.9920 2.7307 -1.6818 7 6 2.3518 1.7135 1.5001 8 6 2.8567 0.3245 1.9646 9 7 2.0299 -0.6449 1.2230 10 16 1.7159 -2.2023 1.6903 11 8 1.3880 -2.9179 0.5072 12 8 2.7739 -2.5814 2.5599 13 6 0.2533 -2.1674 2.6721 14 6 0.3430 -1.9869 4.0395 15 6 -0.8048 -1.9590 4.8098 16 6 -2.0419 -2.1110 4.2126 17 6 -2.1316 -2.2905 2.8446 18 9 -5.1925 -2.6706 1.3671 19 9 -4.1848 -3.5193 3.2224 20 9 -3.3185 -1.4611 0.9025 21 9 -4.3243 -1.2649 2.9358 22 9 -3.1790 -3.7156 1.1892 23 6 -0.9846 -2.3140 2.0740 24 1 -0.3634 0.4899 0.9034 25 1 -0.3634 0.5374 -0.8760 26 1 -0.3633 -1.0273 -0.0274 27 1 1.9005 -0.5306 -0.8770 28 1 2.9638 1.5326 -0.5958 29 1 3.1269 2.4706 1.6185 30 1 1.4451 1.9981 2.0340 31 1 3.9091 0.1989 1.7098 32 1 2.7087 0.2065 3.0380 33 1 1.3096 -1.8677 4.5062 34 1 -0.7347 -1.8183 5.8784 35 1 -2.9383 -2.0896 4.8144 36 1 -1.0547 -2.4547 1.0055 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 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 REAL300007748032.mol2 37 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 22:26:08 Heat of formation + Delta-G solvation = 213.190251 kcal Electronic energy + Delta-G solvation = -35077.263934 eV Core-core repulsion = 29278.073615 eV Total energy + Delta-G solvation = -5799.190319 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 33.26 seconds Orbital eigenvalues (eV) -43.06201 -42.88001 -42.81427 -42.68951 -42.47079 -40.52164 -39.08745 -37.64906 -36.38303 -36.22210 -32.72215 -32.32166 -32.03772 -30.86806 -30.57446 -25.60914 -24.49557 -23.59057 -22.07447 -21.44177 -19.28609 -18.57257 -17.62024 -17.33658 -16.95439 -16.85460 -15.78397 -15.32616 -15.25762 -14.73308 -14.21853 -14.18162 -14.03087 -13.82554 -13.63048 -13.47735 -13.40566 -13.25631 -13.17004 -13.09851 -12.98318 -12.78543 -12.68421 -12.57501 -12.52819 -12.51994 -12.39753 -12.34280 -12.29736 -12.22947 -11.85269 -11.73542 -11.50172 -11.34376 -11.04646 -10.99413 -10.71295 -10.54365 -10.42980 -10.17173 -10.07522 -10.02049 -9.06167 -7.70696 -7.59450 -7.16381 -3.95552 -3.45848 -2.61982 -0.58821 -0.20477 -0.05222 2.03645 2.62383 3.16103 3.30716 3.34473 3.79544 3.80989 3.89785 4.21124 4.53303 4.67830 4.69201 4.87488 4.94576 5.02588 5.23637 5.35309 5.49172 5.55432 5.62025 5.76877 5.94431 5.97771 6.17090 6.31333 6.44402 6.61250 6.67960 6.76034 6.90775 6.98232 10.45987 10.84128 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010871 B = 0.004940 C = 0.004068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2575.100270 B = 5666.799324 C = 6882.007205 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.173 4.173 2 C 0.168 3.832 3 C -0.161 4.161 4 C 0.506 3.494 5 O -0.687 6.687 6 O -0.695 6.695 7 C -0.113 4.113 8 C 0.120 3.880 9 N -0.994 5.994 10 S 2.704 3.296 11 O -0.930 6.930 12 O -0.937 6.937 13 C -0.630 4.630 14 C -0.006 4.006 15 C -0.082 4.082 16 C -0.060 4.060 17 C 0.358 3.642 18 F -0.130 7.130 19 F -0.190 7.190 20 F -0.133 7.133 21 F -0.174 7.174 22 F -0.169 7.169 23 C -0.013 4.013 24 H 0.073 0.927 25 H 0.088 0.912 26 H 0.039 0.961 27 H 0.082 0.918 28 H 0.077 0.923 29 H 0.074 0.926 30 H 0.089 0.911 31 H 0.074 0.926 32 H 0.070 0.930 33 H 0.181 0.819 34 H 0.187 0.813 35 H 0.191 0.809 36 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.734 -11.695 16.644 20.886 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 -0.231 4.231 2 C 0.063 3.937 3 C -0.184 4.184 4 C 0.341 3.659 5 O -0.603 6.603 6 O -0.611 6.611 7 C -0.151 4.151 8 C -0.005 4.005 9 N -0.835 5.835 10 S 2.788 3.212 11 O -0.921 6.921 12 O -0.927 6.927 13 C -0.710 4.710 14 C -0.024 4.024 15 C -0.100 4.100 16 C -0.077 4.077 17 C 0.351 3.649 18 F -0.130 7.130 19 F -0.188 7.188 20 F -0.131 7.131 21 F -0.173 7.173 22 F -0.167 7.167 23 C -0.032 4.032 24 H 0.092 0.908 25 H 0.107 0.893 26 H 0.057 0.943 27 H 0.100 0.900 28 H 0.096 0.904 29 H 0.093 0.907 30 H 0.108 0.892 31 H 0.092 0.908 32 H 0.089 0.911 33 H 0.198 0.802 34 H 0.204 0.796 35 H 0.208 0.792 36 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges 4.884 -12.269 16.366 21.029 hybrid contribution -1.797 -0.090 -0.161 1.806 sum 3.087 -12.359 16.205 20.613 Atomic orbital electron populations 1.22455 0.94730 1.00082 1.05859 1.21276 0.94355 0.93863 0.84167 1.23702 1.03110 0.95146 0.96468 1.17803 0.82445 0.79898 0.85787 1.90628 1.43946 1.63262 1.62470 1.90672 1.80379 1.67334 1.22692 1.22685 1.01950 0.93960 0.96554 1.22182 0.94341 0.89177 0.94789 1.58738 1.61551 1.30339 1.32866 1.02176 0.73057 0.72400 0.73607 1.93647 1.84219 1.69523 1.44680 1.93620 1.50294 1.80952 1.67880 1.32343 1.14366 1.14722 1.09536 1.21610 1.01824 0.87850 0.91136 1.21652 0.86350 0.99878 1.02088 1.22200 1.01627 0.94323 0.89595 1.26652 0.44916 1.09735 0.83614 2.00000 1.98746 1.16635 1.97638 1.99918 1.95835 1.41578 1.81501 1.99926 1.94718 1.28227 1.90215 1.99922 1.97063 1.24700 1.95580 1.99920 1.88480 1.30407 1.97867 1.21554 0.84447 0.91619 1.05534 0.90778 0.89299 0.94258 0.89998 0.90442 0.90741 0.89215 0.90801 0.91135 0.80193 0.79603 0.79174 0.78601 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 709. 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 -0.17 -3.44 7.76 37.16 0.29 -3.15 16 2 C 0.17 3.11 3.40 -66.95 -0.23 2.88 16 3 C -0.16 -3.47 3.35 -89.93 -0.30 -3.78 16 4 C 0.51 14.86 5.17 36.01 0.19 15.04 16 5 O -0.69 -21.69 15.79 -20.22 -0.32 -22.01 16 6 O -0.69 -23.40 18.00 -20.23 -0.36 -23.76 16 7 C -0.11 -1.90 6.42 -24.58 -0.16 -2.06 16 8 C 0.12 1.50 6.98 -2.53 -0.02 1.48 16 9 N -0.99 -14.13 3.41 -104.42 -0.36 -14.49 16 10 S 2.70 33.58 5.49 -107.50 -0.59 32.99 16 11 O -0.93 -14.17 16.50 -57.17 -0.94 -15.11 16 12 O -0.94 -11.59 16.87 -57.17 -0.96 -12.56 16 13 C -0.63 -6.22 5.97 -39.58 -0.24 -6.46 16 14 C -0.01 -0.03 9.52 -39.58 -0.38 -0.41 16 15 C -0.08 -0.32 10.05 -39.58 -0.40 -0.72 16 16 C -0.06 -0.44 8.62 -39.58 -0.34 -0.78 16 17 C 0.36 4.33 4.82 -39.59 -0.19 4.14 16 18 F -0.13 -2.76 16.66 2.25 0.04 -2.72 16 19 F -0.19 -3.18 15.31 2.25 0.03 -3.14 16 20 F -0.13 -2.62 15.31 2.25 0.03 -2.58 16 21 F -0.17 -3.09 15.32 2.25 0.03 -3.06 16 22 F -0.17 -3.09 15.31 2.25 0.03 -3.05 16 23 C -0.01 -0.16 7.12 -39.58 -0.28 -0.44 16 24 H 0.07 1.50 7.61 -51.93 -0.39 1.10 16 25 H 0.09 2.11 6.93 -51.93 -0.36 1.75 16 26 H 0.04 0.65 5.30 -51.93 -0.28 0.38 16 27 H 0.08 1.47 8.14 -51.93 -0.42 1.05 16 28 H 0.08 1.60 8.14 -51.93 -0.42 1.18 16 29 H 0.07 1.13 8.14 -51.93 -0.42 0.71 16 30 H 0.09 1.67 7.24 -51.93 -0.38 1.29 16 31 H 0.07 0.82 8.14 -51.93 -0.42 0.39 16 32 H 0.07 0.63 8.14 -51.93 -0.42 0.20 16 33 H 0.18 0.53 7.62 -52.49 -0.40 0.13 16 34 H 0.19 -0.12 8.06 -52.49 -0.42 -0.55 16 35 H 0.19 1.06 7.40 -52.49 -0.39 0.67 16 36 H 0.20 2.57 5.46 -52.49 -0.29 2.29 16 LS Contribution 329.48 15.07 4.97 4.97 Total: -1.00 -42.74 329.48 -5.47 -48.21 By element: Atomic # 1 Polarization: 15.60 SS G_CDS: -5.02 Total: 10.59 kcal Atomic # 6 Polarization: 7.80 SS G_CDS: -2.05 Total: 5.75 kcal Atomic # 7 Polarization: -14.13 SS G_CDS: -0.36 Total: -14.49 kcal Atomic # 8 Polarization: -70.85 SS G_CDS: -2.59 Total: -73.44 kcal Atomic # 9 Polarization: -14.74 SS G_CDS: 0.18 Total: -14.56 kcal Atomic # 16 Polarization: 33.58 SS G_CDS: -0.59 Total: 32.99 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -42.74 -5.47 -48.21 kcal The number of atoms in the molecule is 36 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. REAL300007748032.mol2 37 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 261.397 kcal (2) G-P(sol) polarization free energy of solvation -42.737 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.660 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.206 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.190 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.26 seconds