Wall clock time and date at job start Wed Jan 15 2020 12:43:09 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 O 2 2 C 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 H 1.09003 * 115.51991 * 9.41615 * 11 10 2 13 12 C 1.52996 * 117.44389 * 223.99568 * 11 10 2 14 13 H 1.09010 * 119.53689 * 4.12124 * 13 11 10 15 14 C 1.54385 * 118.12639 * 159.21368 * 13 11 10 16 15 N 1.48141 * 104.61858 * 87.19614 * 15 13 11 17 16 C 1.34772 * 127.84162 * 140.41780 * 16 15 13 18 17 O 1.21599 * 120.00148 * 359.97438 * 17 16 15 19 18 C 1.47508 * 120.00273 * 179.97438 * 17 16 15 20 19 N 1.31174 * 122.58216 * 0.28923 * 19 17 16 21 20 S 1.56191 * 108.94379 * 179.97438 * 20 19 17 22 21 N 1.69341 * 97.39549 * 0.02562 * 21 20 19 23 22 C 1.30925 * 106.29973 * 359.75011 * 22 21 20 24 23 O 1.35793 * 123.73980 * 180.02562 * 23 22 21 25 24 C 1.48146 * 104.32390 * 320.41364 * 16 15 13 26 25 C 1.53011 * 117.44111 * 154.83020 * 11 10 2 27 26 H 1.08996 * 122.05616 * 354.70403 * 26 11 10 28 27 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 29 28 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 30 29 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 31 30 H 1.09006 * 110.41114 * 205.98049 * 15 13 11 32 31 H 1.09006 * 110.40579 * 328.40610 * 15 13 11 33 32 H 1.08999 * 110.41149 * 158.36907 * 25 16 15 34 33 H 1.09005 * 110.40967 * 280.80576 * 25 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.0792 -2.3581 -0.1504 12 6 1.6473 -3.5305 0.9597 13 1 2.4707 -3.3195 1.6422 14 6 0.6609 -4.6510 1.3533 15 7 0.8067 -5.6690 0.2870 16 6 0.8142 -7.0101 0.4198 17 8 0.6914 -7.5129 1.5202 18 6 0.9714 -7.8683 -0.7696 19 7 1.1131 -7.3803 -1.9790 20 16 1.2535 -8.5628 -2.9897 21 7 1.1323 -9.8247 -1.8669 22 6 0.9859 -9.2607 -0.6945 23 8 0.8548 -9.9547 0.4653 24 6 0.9422 -4.8784 -0.9585 25 6 1.8663 -3.6637 -0.5603 26 1 2.8446 -3.5958 -1.0360 27 1 2.5930 1.3630 0.8901 28 1 2.5930 1.3630 -0.8899 29 1 2.8568 -1.1670 0.0053 30 1 0.9314 -5.0730 2.3212 31 1 -0.3595 -4.2682 1.3764 32 1 1.4251 -5.4719 -1.7348 33 1 -0.0342 -4.5311 -1.2965 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300031954870.mol2 34 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 12:43:09 Heat of formation + Delta-G solvation = 331.882578 kcal Electronic energy + Delta-G solvation = -31803.478821 eV Core-core repulsion = 26003.613706 eV Total energy + Delta-G solvation = -5799.865115 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 32.86 seconds Orbital eigenvalues (eV) -43.39977 -43.22699 -42.92817 -42.83041 -42.60958 -41.17309 -40.04881 -38.75995 -37.19351 -35.45966 -33.27199 -32.37285 -30.47049 -29.99785 -28.49381 -26.50790 -24.43156 -22.16359 -21.88379 -20.72976 -19.96152 -18.65936 -18.48426 -17.91587 -17.49294 -17.11938 -16.21742 -15.57407 -15.29941 -15.09700 -14.68169 -14.24745 -14.11772 -13.78352 -13.60667 -13.55131 -13.49828 -13.31842 -13.19991 -13.11504 -13.00077 -12.91563 -12.76662 -12.74689 -12.50404 -12.43240 -12.39262 -12.36290 -11.90133 -11.62757 -11.49153 -11.30374 -10.97215 -10.75935 -10.63303 -10.43988 -10.25984 -10.16842 -9.70349 -9.33173 -9.04793 -8.55153 -8.47180 -7.50796 -6.43419 -4.17444 -3.63584 -2.77177 1.06506 1.30297 1.44753 2.55518 2.87152 2.96035 2.99577 3.14717 3.19715 3.40455 3.44864 4.03835 4.11840 4.33932 4.56982 4.71618 4.76640 4.94209 5.27727 5.41252 5.49971 5.66548 5.79349 5.85114 5.93309 6.05256 6.10141 6.47637 6.71256 6.75751 7.78832 8.41187 8.77906 9.36777 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.025125 B = 0.002020 C = 0.001939 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1114.167428 B =13856.429473 C =14434.890856 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.446 6.446 2 C 0.467 3.533 3 C 0.387 3.613 4 F -0.138 7.138 5 F -0.214 7.214 6 F -0.122 7.122 7 F -0.210 7.210 8 F -0.123 7.123 9 N -0.678 5.678 10 C 0.109 3.891 11 H 0.148 0.852 12 C -0.175 4.175 13 H 0.126 0.874 14 C 0.136 3.864 15 N -0.621 5.621 16 C 0.628 3.372 17 O -0.497 6.497 18 C -0.048 4.048 19 N -0.496 5.496 20 S 0.390 5.610 21 N -0.595 5.595 22 C 0.384 3.616 23 O -0.657 6.657 24 C 0.122 3.878 25 C -0.167 4.167 26 H 0.133 0.867 27 H 0.191 0.809 28 H 0.191 0.809 29 H 0.411 0.589 30 H 0.092 0.908 31 H 0.074 0.926 32 H 0.125 0.875 33 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.141 22.986 -2.690 24.883 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 -0.316 6.316 2 C 0.249 3.751 3 C 0.341 3.659 4 F -0.138 7.138 5 F -0.212 7.212 6 F -0.120 7.120 7 F -0.208 7.208 8 F -0.121 7.121 9 N -0.331 5.331 10 C 0.005 3.995 11 H 0.165 0.835 12 C -0.195 4.195 13 H 0.144 0.856 14 C 0.012 3.988 15 N -0.358 5.358 16 C 0.413 3.587 17 O -0.368 6.368 18 C -0.240 4.240 19 N -0.343 5.343 20 S 0.430 5.570 21 N -0.470 5.470 22 C 0.167 3.833 23 O -0.564 6.564 24 C -0.002 4.002 25 C -0.188 4.188 26 H 0.151 0.849 27 H 0.208 0.792 28 H 0.208 0.792 29 H 0.247 0.753 30 H 0.111 0.889 31 H 0.093 0.907 32 H 0.142 0.858 33 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 8.334 22.078 -3.493 23.856 hybrid contribution -0.024 1.087 1.509 1.859 sum 8.310 23.164 -1.984 24.690 Atomic orbital electron populations 1.91071 1.12071 1.84848 1.43639 1.20208 0.90087 0.84422 0.80381 1.31151 0.65524 0.57614 1.11634 1.99999 1.67953 1.45828 1.99973 1.99923 1.48077 1.78939 1.94226 1.99921 1.74951 1.41278 1.95832 1.99923 1.47876 1.78728 1.94310 1.99921 1.75370 1.41153 1.95697 1.44983 1.10502 1.03029 1.74551 1.22020 0.97396 0.76802 1.03308 0.83459 1.24228 1.03132 0.98151 0.94011 0.85629 1.21651 0.97597 0.86254 0.93259 1.48925 1.74372 1.04229 1.08319 1.16676 0.76182 0.78547 0.87306 1.90838 1.47973 1.72196 1.25831 1.22781 1.14989 0.95994 0.90186 1.72144 1.17921 1.36939 1.07269 1.81547 1.62723 0.89294 1.23407 1.77569 1.45277 1.20290 1.03906 1.20825 0.84633 0.87141 0.90709 1.93954 1.68684 1.69505 1.24290 1.22829 0.98547 0.89763 0.89091 1.24992 1.02008 0.95075 0.96695 0.84927 0.79223 0.79200 0.75336 0.88947 0.90745 0.85753 0.91002 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 746. 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 -0.45 -4.34 12.03 5.55 0.07 -4.27 16 2 C 0.47 1.67 7.15 -10.98 -0.08 1.59 16 3 C 0.39 0.15 5.47 36.01 0.20 0.35 16 4 F -0.14 -2.29 16.66 2.25 0.04 -2.25 16 5 F -0.21 -2.35 15.87 2.25 0.04 -2.32 16 6 F -0.12 -1.55 13.72 2.25 0.03 -1.52 16 7 F -0.21 -2.30 15.88 2.25 0.04 -2.26 16 8 F -0.12 -1.58 13.70 2.25 0.03 -1.55 16 9 N -0.68 -0.97 5.56 -53.80 -0.30 -1.27 16 10 C 0.11 0.61 5.93 -67.93 -0.40 0.21 16 11 H 0.15 1.12 7.40 -51.93 -0.38 0.73 16 12 C -0.17 -1.29 6.97 -89.30 -0.62 -1.91 16 13 H 0.13 0.69 8.14 -51.92 -0.42 0.26 16 14 C 0.14 1.64 6.85 -2.41 -0.02 1.62 16 15 N -0.62 -10.24 3.32 -168.37 -0.56 -10.80 16 16 C 0.63 14.57 7.90 -12.48 -0.10 14.48 16 17 O -0.50 -13.53 15.99 -13.01 -0.21 -13.74 16 18 C -0.05 -1.19 6.64 -83.92 -0.56 -1.75 16 19 N -0.50 -10.38 8.03 24.03 0.19 -10.19 16 20 S 0.39 8.09 24.20 -107.50 -2.60 5.48 16 21 N -0.59 -16.48 12.18 28.50 0.35 -16.14 16 22 C 0.38 11.62 8.19 -17.49 -0.14 11.48 16 23 O -0.66 -23.39 17.64 -37.38 -0.66 -24.05 16 24 C 0.12 1.51 6.47 -0.54 0.00 1.51 16 25 C -0.17 -1.22 7.33 -87.42 -0.64 -1.86 16 26 H 0.13 0.70 8.14 -51.93 -0.42 0.27 16 27 H 0.19 -0.95 7.65 -51.92 -0.40 -1.35 16 28 H 0.19 -0.96 7.65 -51.93 -0.40 -1.36 16 29 H 0.41 -1.23 8.83 -40.82 -0.36 -1.59 16 30 H 0.09 1.22 7.88 -51.93 -0.41 0.81 16 31 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 32 H 0.12 1.78 5.31 -51.93 -0.28 1.50 16 33 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 LS Contribution 320.96 15.07 4.84 4.84 Total: -1.00 -49.24 320.96 -4.99 -54.23 By element: Atomic # 1 Polarization: 4.01 SS G_CDS: -3.91 Total: 0.10 kcal Atomic # 6 Polarization: 28.08 SS G_CDS: -2.37 Total: 25.71 kcal Atomic # 7 Polarization: -38.08 SS G_CDS: -0.32 Total: -38.40 kcal Atomic # 8 Polarization: -41.27 SS G_CDS: -0.80 Total: -42.07 kcal Atomic # 9 Polarization: -10.06 SS G_CDS: 0.17 Total: -9.89 kcal Atomic # 16 Polarization: 8.09 SS G_CDS: -2.60 Total: 5.48 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -49.24 -4.99 -54.23 kcal The number of atoms in the molecule is 33 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. REAL300031954870.mol2 34 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 386.114 kcal (2) G-P(sol) polarization free energy of solvation -49.237 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 336.877 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.995 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.231 kcal (6) G-S(sol) free energy of system = (1) + (5) 331.883 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.87 seconds