Wall clock time and date at job start Wed Jan 15 2020 12:54:32 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 1.52994 * 1 3 3 C 1.52997 * 109.47665 * 2 1 4 4 C 1.53000 * 109.47363 * 119.99999 * 2 1 3 5 5 C 1.50706 * 109.47165 * 299.99921 * 4 2 1 6 6 O 1.21919 * 119.99734 * 359.97438 * 5 4 2 7 7 O 1.21915 * 120.00045 * 179.97438 * 5 4 2 8 8 N 1.46502 * 109.46829 * 239.99383 * 2 1 3 9 9 S 1.65605 * 119.99617 * 60.92782 * 8 2 1 10 10 O 1.42104 * 106.40148 * 181.97650 * 9 8 2 11 11 O 1.42106 * 106.39897 * 314.88963 * 9 8 2 12 12 C 1.76192 * 107.22268 * 68.43274 * 9 8 2 13 13 C 1.38207 * 120.00137 * 254.24009 * 12 9 8 14 14 C 1.38257 * 120.00069 * 179.97438 * 13 12 9 15 15 C 1.38215 * 120.00299 * 359.97438 * 14 13 12 16 16 C 1.38251 * 119.99471 * 359.97438 * 15 14 13 17 Xx 1.81005 * 119.99806 * 179.97438 * 16 15 14 18 17 F 7.88923 * 143.73785 * 304.63039 * 2 1 3 19 18 F 1.60998 * 89.99791 * 314.99867 * 17 16 15 20 19 F 1.61006 * 89.99810 * 134.99739 * 17 16 15 21 20 F 1.61003 * 89.99866 * 44.99992 * 17 16 15 22 21 F 1.60998 * 90.00088 * 224.99675 * 17 16 15 23 22 C 1.38220 * 120.00464 * 359.81121 * 16 15 14 24 23 H 1.08996 * 109.46992 * 51.10556 * 1 2 3 25 24 H 1.08995 * 109.47842 * 171.11351 * 1 2 3 26 25 H 1.09010 * 109.46864 * 291.11092 * 1 2 3 27 26 H 1.08997 * 109.47127 * 77.74609 * 3 2 1 28 27 H 1.09002 * 109.47418 * 197.75331 * 3 2 1 29 28 H 1.09007 * 109.46894 * 317.75095 * 3 2 1 30 29 H 1.09004 * 109.47044 * 59.99545 * 4 2 1 31 30 H 1.08997 * 109.47643 * 179.97438 * 4 2 1 32 31 H 0.96997 * 120.00684 * 240.91842 * 8 2 1 33 32 H 1.08001 * 120.00286 * 359.97438 * 13 12 9 34 33 H 1.08004 * 119.99576 * 179.97438 * 14 13 12 35 34 H 1.07996 * 120.00315 * 179.97438 * 15 14 13 36 35 H 1.07993 * 120.00165 * 180.02562 * 23 16 15 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 1.5299 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 6 2.0400 -0.7212 1.2492 5 6 1.5377 -0.0108 2.4798 6 8 0.8371 0.9807 2.3679 7 8 1.8319 -0.4276 3.5870 8 7 2.0182 -0.6908 -1.1961 9 16 1.6371 -0.1118 -2.7001 10 8 2.2113 -1.0148 -3.6351 11 8 0.2508 0.1994 -2.6708 12 6 2.4865 1.4188 -2.9005 13 6 1.7892 2.6102 -2.8324 14 6 2.4558 3.8113 -2.9892 15 6 3.8196 3.8207 -3.2135 16 6 4.5172 2.6290 -3.2806 17 9 7.8912 2.6518 -3.8396 18 9 6.1035 3.7336 -4.7406 19 9 6.5027 1.5486 -2.4093 20 9 6.4730 3.8236 -2.4956 21 9 6.1333 1.4586 -4.6542 22 6 3.8516 1.4284 -3.1194 23 1 -0.3633 0.6452 -0.7998 24 1 -0.3634 -1.0152 -0.1587 25 1 -0.3633 0.3702 0.9588 26 1 1.9556 1.8577 1.0042 27 1 3.0839 1.4587 -0.3134 28 1 1.4440 2.0386 -0.6910 29 1 1.6766 -1.7489 1.2493 30 1 3.1300 -0.7217 1.2490 31 1 2.5648 -1.4871 -1.1072 32 1 0.7236 2.6030 -2.6567 33 1 1.9108 4.7422 -2.9363 34 1 4.3402 4.7588 -3.3363 35 1 4.3966 0.4975 -3.1714 RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300010936284.mol2 36 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 12:54:32 Heat of formation + Delta-G solvation = 213.232552 kcal Electronic energy + Delta-G solvation = -33168.157060 eV Core-core repulsion = 27497.194716 eV Total energy + Delta-G solvation = -5670.962345 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.95 seconds Orbital eigenvalues (eV) -43.47588 -43.41905 -42.84198 -42.57127 -42.48925 -40.47037 -38.55316 -37.46582 -36.15494 -36.00615 -32.61808 -32.50137 -31.97592 -30.43073 -27.17342 -26.66188 -24.35310 -23.48073 -20.85358 -19.48170 -18.46144 -18.07178 -17.18598 -16.89349 -16.78441 -15.71142 -15.22175 -14.90540 -14.64994 -14.30662 -14.21194 -14.14934 -13.91746 -13.86902 -13.50096 -13.37117 -13.33962 -13.26812 -13.18631 -13.10283 -12.94411 -12.73460 -12.52334 -12.43005 -12.38444 -12.31686 -12.28571 -12.15482 -12.13108 -11.66283 -11.42995 -11.32993 -11.15514 -11.01980 -10.82788 -10.72142 -10.49741 -10.24196 -9.98352 -9.91356 -9.36945 -7.69330 -7.57482 -7.20021 -4.10125 -3.78300 -2.47504 -0.46841 -0.09444 0.09087 2.15275 2.74403 3.29380 3.39665 3.48878 3.89400 3.93930 4.00397 4.42374 4.58750 4.80757 5.01400 5.04746 5.09194 5.21887 5.35408 5.49607 5.59915 5.74737 6.09606 6.16735 6.47532 6.62648 6.67992 6.74007 6.75118 7.00694 7.16467 7.34948 10.39961 10.75987 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013122 B = 0.004450 C = 0.004012 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2133.291953 B = 6291.300470 C = 6977.233961 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C 0.194 3.806 3 C -0.185 4.185 4 C -0.183 4.183 5 C 0.500 3.500 6 O -0.681 6.681 7 O -0.695 6.695 8 N -1.098 6.098 9 S 2.692 3.308 10 O -0.951 6.951 11 O -0.929 6.929 12 C -0.628 4.628 13 C -0.001 4.001 14 C -0.084 4.084 15 C -0.061 4.061 16 C 0.339 3.661 17 F -0.007 7.007 18 F -0.240 7.240 19 F -0.218 7.218 20 F -0.175 7.175 21 F -0.120 7.120 22 C -0.012 4.012 23 H 0.071 0.929 24 H 0.045 0.955 25 H 0.111 0.889 26 H 0.121 0.879 27 H 0.044 0.956 28 H 0.045 0.955 29 H 0.067 0.933 30 H 0.065 0.935 31 H 0.419 0.581 32 H 0.185 0.815 33 H 0.184 0.816 34 H 0.185 0.815 35 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.333 6.189 -16.669 17.783 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 -0.240 4.240 2 C 0.108 3.892 3 C -0.243 4.243 4 C -0.225 4.225 5 C 0.335 3.665 6 O -0.598 6.598 7 O -0.611 6.611 8 N -0.861 5.861 9 S 2.774 3.226 10 O -0.941 6.941 11 O -0.919 6.919 12 C -0.708 4.708 13 C -0.019 4.019 14 C -0.103 4.103 15 C -0.079 4.079 16 C 0.331 3.669 17 F -0.007 7.007 18 F -0.237 7.237 19 F -0.214 7.214 20 F -0.173 7.173 21 F -0.119 7.119 22 C -0.031 4.031 23 H 0.089 0.911 24 H 0.064 0.936 25 H 0.129 0.871 26 H 0.139 0.861 27 H 0.063 0.937 28 H 0.064 0.936 29 H 0.086 0.914 30 H 0.084 0.916 31 H 0.254 0.746 32 H 0.202 0.798 33 H 0.202 0.798 34 H 0.202 0.798 35 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges -0.424 6.209 -16.973 18.078 hybrid contribution 2.489 -0.020 -0.349 2.513 sum 2.065 6.189 -17.322 18.510 Atomic orbital electron populations 1.22822 0.92817 1.01889 1.06487 1.20107 0.95018 0.91361 0.82674 1.22891 0.98377 0.95526 1.07475 1.22950 1.01146 1.01029 0.97383 1.17979 0.79648 0.83052 0.85860 1.90497 1.47246 1.32623 1.89444 1.90670 1.67848 1.73587 1.28981 1.55861 1.68589 1.39510 1.22125 1.02496 0.74390 0.72772 0.72922 1.93635 1.79303 1.60526 1.60644 1.93640 1.27702 1.84208 1.86316 1.32212 0.99708 1.24480 1.14357 1.21689 1.03068 0.90095 0.87087 1.21660 0.88349 1.00846 0.99404 1.22095 0.92206 0.98800 0.94748 1.26718 0.37202 0.94522 1.08467 1.99967 1.43102 1.85136 1.72490 1.99925 1.98266 1.27882 1.97631 1.99926 1.95682 1.97862 1.27977 1.99917 1.53703 1.87437 1.76285 1.99956 1.98173 1.61112 1.52642 1.21296 0.90488 0.98998 0.92294 0.91053 0.93617 0.87064 0.86096 0.93745 0.93649 0.91394 0.91610 0.74576 0.79776 0.79846 0.79814 0.79870 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 261. 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 -0.18 -3.34 7.62 37.15 0.28 -3.06 16 2 C 0.19 3.41 0.89 -131.82 -0.12 3.29 16 3 C -0.18 -3.04 6.94 37.16 0.26 -2.78 16 4 C -0.18 -3.96 4.96 -27.88 -0.14 -4.10 16 5 C 0.50 14.42 7.25 36.01 0.26 14.68 16 6 O -0.68 -20.08 12.43 -20.22 -0.25 -20.33 16 7 O -0.70 -23.30 18.00 -20.22 -0.36 -23.66 16 8 N -1.10 -14.79 5.54 0.53 0.00 -14.78 16 9 S 2.69 32.60 5.57 -107.50 -0.60 32.01 16 10 O -0.95 -13.19 17.78 -57.17 -1.02 -14.21 16 11 O -0.93 -12.50 13.70 -57.17 -0.78 -13.29 16 12 C -0.63 -6.20 3.92 -39.59 -0.16 -6.36 16 13 C 0.00 -0.01 7.23 -39.59 -0.29 -0.29 16 14 C -0.08 -0.43 10.05 -39.58 -0.40 -0.83 16 15 C -0.06 -0.46 8.62 -39.59 -0.34 -0.80 16 16 C 0.34 3.83 4.82 -39.58 -0.19 3.64 16 17 F -0.01 -0.12 16.66 2.25 0.04 -0.09 16 18 F -0.24 -3.76 15.31 2.25 0.03 -3.72 16 19 F -0.22 -3.75 15.31 2.25 0.03 -3.71 16 20 F -0.18 -2.84 15.32 2.25 0.03 -2.80 16 21 F -0.12 -1.89 15.31 2.25 0.03 -1.86 16 22 C -0.01 -0.13 8.13 -39.58 -0.32 -0.45 16 23 H 0.07 1.15 5.68 -51.93 -0.29 0.86 16 24 H 0.04 0.79 8.14 -51.93 -0.42 0.37 16 25 H 0.11 2.45 5.36 -51.92 -0.28 2.17 16 26 H 0.12 2.51 5.36 -51.93 -0.28 2.24 16 27 H 0.04 0.64 7.65 -51.93 -0.40 0.24 16 28 H 0.04 0.58 5.01 -51.93 -0.26 0.32 16 29 H 0.07 1.39 8.14 -51.93 -0.42 0.97 16 30 H 0.07 1.34 8.14 -51.93 -0.42 0.91 16 31 H 0.42 4.84 8.60 -34.47 -0.30 4.54 16 32 H 0.19 1.01 7.26 -52.49 -0.38 0.63 16 33 H 0.18 0.18 8.06 -52.48 -0.42 -0.25 16 34 H 0.18 1.12 7.40 -52.49 -0.39 0.73 16 35 H 0.18 1.90 7.36 -52.49 -0.39 1.51 16 LS Contribution 313.51 15.07 4.72 4.72 Total: -1.00 -39.62 313.51 -3.91 -43.53 By element: Atomic # 1 Polarization: 19.90 SS G_CDS: -4.65 Total: 15.25 kcal Atomic # 6 Polarization: 4.09 SS G_CDS: -1.15 Total: 2.94 kcal Atomic # 7 Polarization: -14.79 SS G_CDS: 0.00 Total: -14.78 kcal Atomic # 8 Polarization: -69.07 SS G_CDS: -2.41 Total: -71.48 kcal Atomic # 9 Polarization: -12.36 SS G_CDS: 0.18 Total: -12.18 kcal Atomic # 16 Polarization: 32.60 SS G_CDS: -0.60 Total: 32.01 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -39.62 -3.91 -43.53 kcal The number of atoms in the molecule is 35 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. REAL300010936284.mol2 36 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 256.765 kcal (2) G-P(sol) polarization free energy of solvation -39.624 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.142 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.909 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.533 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.233 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.95 seconds