Wall clock time and date at job start Tue Jan 14 2020 12:11:23 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 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 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 C 1.53954 * 113.74092 * 108.32251 * 11 10 2 13 12 N 1.47582 * 86.11322 * 90.73739 * 12 11 10 14 13 C 1.34781 * 134.49086 * 204.63794 * 13 12 11 15 14 O 1.21290 * 119.99871 * 0.02562 * 14 13 12 16 15 C 1.50693 * 120.00063 * 180.02562 * 14 13 12 17 16 S 1.81004 * 109.46930 * 180.02562 * 16 14 13 18 17 C 1.76206 * 99.99652 * 180.02562 * 17 16 14 19 18 N 1.30183 * 125.68136 * 0.30516 * 18 17 16 20 19 N 1.40168 * 108.03133 * 179.97438 * 19 18 17 21 20 C 1.34900 * 107.41340 * 0.02562 * 20 19 18 22 21 O 1.21826 * 126.21426 * 179.97438 * 21 20 19 23 22 N 1.34794 * 107.57461 * 359.72420 * 21 20 19 24 23 C 1.47574 * 91.01804 * 24.64183 * 13 12 11 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.09000 * 112.95151 * 336.59081 * 11 10 2 29 28 H 1.09001 * 113.76812 * 205.03823 * 12 11 10 30 29 H 1.08992 * 113.77089 * 336.43767 * 12 11 10 31 30 H 1.09000 * 109.47269 * 299.99684 * 16 14 13 32 31 H 1.08998 * 109.47228 * 60.00276 * 16 14 13 33 32 H 0.97000 * 126.28768 * 179.97438 * 20 19 18 34 33 H 1.08998 * 113.76825 * 221.05974 * 24 13 12 35 34 H 1.09005 * 113.77330 * 89.66127 * 24 13 12 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 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 1.2286 -3.2003 -1.3230 12 7 2.4233 -3.8611 -0.7624 13 6 3.5098 -4.4564 -1.2931 14 8 3.6389 -4.5203 -2.4974 15 6 4.5643 -5.0425 -0.3901 16 16 5.8860 -5.7636 -1.3948 17 6 6.9489 -6.3577 -0.1213 18 7 6.7327 -6.2537 1.1583 19 7 7.8092 -6.8493 1.8300 20 6 8.6662 -7.3064 0.8938 21 8 9.7189 -7.8831 1.1020 22 7 8.1435 -7.0141 -0.3138 23 6 1.9503 -3.6084 0.6125 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 0.1440 -2.3415 0.4092 28 1 0.3899 -3.8764 -1.4892 29 1 1.4409 -2.5645 -2.1824 30 1 4.9772 -4.2577 0.2436 31 1 4.1185 -5.8168 0.2343 32 1 7.9182 -6.9191 2.7913 33 1 2.7387 -3.2983 1.2982 34 1 1.3236 -4.4044 1.0148 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 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 REAL300024859934.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:11:23 Heat of formation + Delta-G solvation = 344.768038 kcal Electronic energy + Delta-G solvation = -31861.427032 eV Core-core repulsion = 25969.383283 eV Total energy + Delta-G solvation = -5892.043749 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.064 amu Computer time = 23.43 seconds Orbital eigenvalues (eV) -43.75991 -43.68463 -43.01036 -42.70315 -42.47841 -41.52305 -40.06344 -39.43560 -38.17348 -34.99059 -34.94563 -31.55905 -30.41924 -30.14422 -28.43783 -27.72048 -26.77411 -22.82042 -21.83756 -21.33786 -19.73096 -19.28378 -18.70876 -17.50206 -17.24980 -16.94725 -16.69581 -16.11953 -15.88582 -15.22024 -15.08071 -14.72999 -14.52902 -14.40269 -14.08300 -14.06944 -13.91915 -13.79669 -13.61914 -13.51503 -13.45322 -13.21906 -13.17864 -12.81089 -12.74992 -12.64302 -12.50313 -12.43256 -12.25160 -12.21710 -12.04222 -11.53527 -11.25126 -11.16879 -11.01373 -10.88641 -10.34052 -10.17839 -10.12085 -10.07604 -9.29511 -8.80738 -8.44347 -7.96502 -7.05172 -6.35063 -4.18031 -3.96501 -2.55424 1.11286 1.43386 1.67942 2.29101 2.48831 2.77821 2.96965 3.16685 3.24793 3.51781 3.58019 3.82270 4.29301 4.43498 4.70168 4.71365 4.78619 4.82804 5.03103 5.09366 5.19942 5.26876 5.39237 5.43609 6.03876 6.73248 6.90097 7.10706 7.49629 7.78644 8.05145 8.41924 9.88949 10.20155 Molecular weight = 364.06amu Principal moments of inertia in cm(-1) A = 0.016820 B = 0.001941 C = 0.001857 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1664.325546 B =14424.563671 C =15073.276985 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.452 6.452 2 C 0.473 3.527 3 C 0.352 3.648 4 F 0.005 6.995 5 F -0.209 7.209 6 F -0.277 7.277 7 F -0.191 7.191 8 F -0.075 7.075 9 N -0.691 5.691 10 C 0.110 3.890 11 C 0.100 3.900 12 N -0.652 5.652 13 C 0.559 3.441 14 O -0.512 6.512 15 C -0.147 4.147 16 S 0.058 5.942 17 C 0.201 3.799 18 N -0.398 5.398 19 N -0.584 5.584 20 C 0.580 3.420 21 O -0.645 6.645 22 N -0.650 5.650 23 C 0.098 3.902 24 H 0.178 0.822 25 H 0.186 0.814 26 H 0.414 0.586 27 H 0.133 0.867 28 H 0.104 0.896 29 H 0.091 0.909 30 H 0.115 0.885 31 H 0.116 0.884 32 H 0.403 0.597 33 H 0.096 0.904 34 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.045 16.814 1.537 26.208 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 -0.323 6.323 2 C 0.255 3.745 3 C 0.303 3.697 4 F 0.006 6.994 5 F -0.205 7.205 6 F -0.274 7.274 7 F -0.190 7.190 8 F -0.074 7.074 9 N -0.346 5.346 10 C 0.005 3.995 11 C -0.024 4.024 12 N -0.391 5.391 13 C 0.347 3.653 14 O -0.387 6.387 15 C -0.299 4.299 16 S 0.283 5.717 17 C -0.192 4.192 18 N -0.242 5.242 19 N -0.334 5.334 20 C 0.272 3.728 21 O -0.529 6.529 22 N -0.424 5.424 23 C -0.025 4.025 24 H 0.196 0.804 25 H 0.203 0.797 26 H 0.250 0.750 27 H 0.151 0.849 28 H 0.122 0.878 29 H 0.109 0.891 30 H 0.133 0.867 31 H 0.135 0.865 32 H 0.244 0.756 33 H 0.115 0.885 34 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges -20.140 16.354 -0.335 25.945 hybrid contribution 0.259 0.373 2.412 2.454 sum -19.880 16.727 2.077 26.064 Atomic orbital electron populations 1.91053 1.12192 1.85024 1.43990 1.20274 0.89958 0.84717 0.79592 1.30904 0.69194 0.58991 1.10587 1.99969 1.26686 1.86912 1.85871 1.99916 1.95256 1.99487 1.25817 1.99929 1.60467 1.68907 1.98082 1.99917 1.44989 1.88008 1.86038 1.99950 1.79979 1.72379 1.55138 1.45277 1.10977 1.03117 1.75207 1.22736 0.97858 0.81055 0.97806 1.23669 0.87551 0.93828 0.97341 1.50069 1.20200 1.59876 1.08973 1.19667 0.80985 0.76315 0.88315 1.90783 1.76980 1.56099 1.14796 1.23456 0.98438 1.05285 1.02694 1.85751 1.13933 1.70042 1.01961 1.25910 0.98255 1.00647 0.94391 1.76824 1.13072 1.29876 1.04465 1.48607 1.20020 1.56257 1.08500 1.19514 0.85908 0.83824 0.83549 1.90713 1.24695 1.53312 1.84170 1.74383 1.11005 1.35114 1.21922 1.23663 0.97605 0.95067 0.86177 0.80431 0.79685 0.74984 0.84913 0.87826 0.89097 0.86719 0.86537 0.75592 0.88525 0.87030 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 517. 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 -3.59 12.06 5.55 0.07 -3.52 16 2 C 0.47 1.40 7.15 -10.98 -0.08 1.32 16 3 C 0.35 0.41 5.47 36.01 0.20 0.61 16 4 F 0.01 0.07 16.66 2.25 0.04 0.11 16 5 F -0.21 -2.46 13.70 2.25 0.03 -2.43 16 6 F -0.28 -3.07 15.88 2.25 0.04 -3.03 16 7 F -0.19 -2.01 15.87 2.25 0.04 -1.97 16 8 F -0.08 -0.83 13.72 2.25 0.03 -0.80 16 9 N -0.69 -0.55 5.36 -55.34 -0.30 -0.85 16 10 C 0.11 0.23 4.43 -70.14 -0.31 -0.08 16 11 C 0.10 0.43 8.64 -2.97 -0.03 0.41 16 12 N -0.65 -4.25 3.61 -178.54 -0.64 -4.89 16 13 C 0.56 6.44 8.07 -10.99 -0.09 6.35 16 14 O -0.51 -8.01 16.59 5.55 0.09 -7.92 16 15 C -0.15 -1.93 5.42 36.00 0.20 -1.74 16 16 S 0.06 1.12 21.45 -107.50 -2.31 -1.18 16 17 C 0.20 5.05 8.33 -88.20 -0.73 4.31 16 18 N -0.40 -9.61 11.98 30.72 0.37 -9.24 16 19 N -0.58 -15.18 7.39 27.70 0.20 -14.98 16 20 C 0.58 17.88 9.41 -86.79 -0.82 17.07 16 21 O -0.65 -21.66 18.06 5.08 0.09 -21.57 16 22 N -0.65 -19.60 11.63 -16.34 -0.19 -19.79 16 23 C 0.10 0.25 8.36 -2.98 -0.02 0.22 16 24 H 0.18 -0.61 7.65 -51.92 -0.40 -1.01 16 25 H 0.19 -0.58 7.65 -51.93 -0.40 -0.98 16 26 H 0.41 -0.66 8.75 -40.82 -0.36 -1.02 16 27 H 0.13 0.27 7.46 -51.93 -0.39 -0.12 16 28 H 0.10 0.36 8.14 -51.93 -0.42 -0.07 16 29 H 0.09 0.47 8.14 -51.93 -0.42 0.05 16 30 H 0.11 1.34 8.14 -51.92 -0.42 0.91 16 31 H 0.12 1.49 8.14 -51.92 -0.42 1.06 16 32 H 0.40 9.03 8.96 -182.55 -1.64 7.39 16 33 H 0.10 0.15 8.14 -51.93 -0.42 -0.28 16 34 H 0.11 0.15 8.14 -51.93 -0.42 -0.27 16 LS Contribution 338.58 15.07 5.10 5.10 Total: -1.00 -48.07 338.58 -4.74 -52.81 By element: Atomic # 1 Polarization: 11.39 SS G_CDS: -5.71 Total: 5.68 kcal Atomic # 6 Polarization: 30.16 SS G_CDS: -1.69 Total: 28.47 kcal Atomic # 7 Polarization: -49.19 SS G_CDS: -0.56 Total: -49.75 kcal Atomic # 8 Polarization: -33.26 SS G_CDS: 0.25 Total: -33.01 kcal Atomic # 9 Polarization: -8.30 SS G_CDS: 0.17 Total: -8.13 kcal Atomic # 16 Polarization: 1.12 SS G_CDS: -2.31 Total: -1.18 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -48.07 -4.74 -52.81 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. REAL300024859934.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 397.580 kcal (2) G-P(sol) polarization free energy of solvation -48.072 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 349.508 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.740 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.812 kcal (6) G-S(sol) free energy of system = (1) + (5) 344.768 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.43 seconds