Wall clock time and date at job start Fri Jan 17 2020 00:55:45 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38562 * 120.31913 * 270.27697 * 4 3 2 6 6 C 1.38658 * 118.48818 * 180.02562 * 5 4 3 7 7 C 1.39348 * 119.05299 * 359.97438 * 6 5 4 8 8 C 1.47952 * 119.72845 * 180.02562 * 7 6 5 9 9 O 1.22241 * 119.99593 * 359.97438 * 8 7 6 10 10 O 1.22243 * 120.00123 * 180.02562 * 8 7 6 11 11 N 1.32828 * 120.54502 * 0.02562 * 7 6 5 12 12 C 1.31424 * 121.64049 * 359.69780 * 11 7 6 13 13 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 14 14 C 1.50695 * 109.46944 * 66.04457 * 13 2 1 15 15 C 1.38211 * 120.00463 * 270.27282 * 14 13 2 16 16 C 1.38253 * 120.00479 * 180.02562 * 15 14 13 17 17 C 1.38222 * 119.99520 * 359.97295 * 16 15 14 18 18 C 1.38250 * 120.00414 * 359.97438 * 17 16 15 19 Xx 1.80997 * 120.00205 * 179.97438 * 18 17 16 20 19 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 21 20 F 1.61001 * 89.99860 * 314.99951 * 19 18 17 22 21 F 1.61002 * 90.00359 * 135.00229 * 19 18 17 23 22 F 1.60994 * 90.00195 * 44.99978 * 19 18 17 24 23 F 1.61004 * 89.99985 * 225.00284 * 19 18 17 25 24 C 1.38213 * 119.99638 * 359.81510 * 18 17 16 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.07998 * 120.75616 * 359.97438 * 5 4 3 32 31 H 1.08004 * 120.47205 * 179.97438 * 6 5 4 33 32 H 1.07997 * 119.54284 * 180.02562 * 12 11 7 34 33 H 1.09002 * 109.46783 * 186.04686 * 13 2 1 35 34 H 1.09005 * 109.46676 * 306.04728 * 13 2 1 36 35 H 1.08005 * 119.99440 * 359.97438 * 15 14 13 37 36 H 1.07997 * 120.00444 * 179.97438 * 16 15 14 38 37 H 1.08001 * 119.99552 * 179.97438 * 17 16 15 39 38 H 1.08010 * 119.99989 * 179.97438 * 25 18 17 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4883 1.9643 -2.3884 6 6 2.1212 2.6008 -3.5643 7 6 0.9151 3.2974 -3.6086 8 6 0.5084 3.9816 -4.8557 9 8 1.2296 3.9348 -5.8416 10 8 -0.5484 4.5945 -4.9000 11 7 0.1276 3.3522 -2.5403 12 6 0.4490 2.7535 -1.4154 13 6 1.9955 -0.7660 1.1376 14 6 1.6370 -2.2204 0.9729 15 6 0.4487 -2.7021 1.4889 16 6 0.1200 -4.0365 1.3382 17 6 0.9795 -4.8888 0.6709 18 6 2.1676 -4.4068 0.1537 19 9 4.2939 -6.5156 -1.4979 20 9 3.0969 -6.6258 0.4369 21 9 3.4900 -4.4203 -1.8760 22 9 2.0482 -6.1476 -1.5266 23 9 4.5387 -4.8986 0.0876 24 6 2.4941 -3.0719 0.3006 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 3.4171 1.4171 -2.3234 31 1 2.7609 2.5574 -4.4334 32 1 -0.2169 2.8198 -0.5677 33 1 3.0798 -0.6611 1.1756 34 1 1.5611 -0.3872 2.0628 35 1 -0.2226 -2.0361 2.0107 36 1 -0.8083 -4.4129 1.7419 37 1 0.7230 -5.9313 0.5535 38 1 3.4225 -2.6954 -0.1031 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). 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 REAL300018534630.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:55:45 Heat of formation + Delta-G solvation = 324.220501 kcal Electronic energy + Delta-G solvation = -32273.360051 eV Core-core repulsion = 26705.318310 eV Total energy + Delta-G solvation = -5568.041741 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.107 amu Computer time = 25.10 seconds Orbital eigenvalues (eV) -44.00013 -43.74045 -42.71895 -42.60726 -41.97009 -40.87936 -39.71381 -37.77055 -36.55890 -33.38610 -32.52063 -32.09126 -31.61686 -30.67801 -28.02865 -27.05222 -24.14652 -23.42418 -22.80648 -21.90632 -21.26845 -18.93667 -17.82082 -16.80678 -16.34120 -16.17880 -15.92835 -15.59678 -15.13237 -15.02383 -14.66156 -14.43030 -14.24627 -14.14047 -14.03488 -13.79175 -13.65733 -13.58014 -13.36573 -13.34942 -12.97958 -12.92346 -12.76367 -12.74123 -12.59154 -12.51711 -12.42218 -12.33752 -12.24995 -12.12797 -12.04299 -11.90602 -11.87409 -11.60785 -11.27646 -10.64109 -10.28154 -10.16460 -9.94289 -9.25078 -8.89310 -8.80199 -8.24614 -7.75966 -7.61154 -7.36148 -4.46088 -3.53530 -2.48465 -0.18757 -0.04507 1.49583 1.92409 2.30245 3.27515 3.43789 3.57552 3.83052 3.91513 3.94240 4.23573 4.34895 4.57945 4.66925 4.71762 4.84552 4.95059 4.98273 5.01433 5.07253 5.13759 5.17413 5.26725 5.32841 5.38941 5.42837 5.63623 5.72471 5.89889 5.99162 6.31650 6.34598 6.49400 6.53888 6.69726 6.82482 7.37964 8.74708 10.32066 10.80198 Molecular weight = 349.11amu Principal moments of inertia in cm(-1) A = 0.013687 B = 0.002636 C = 0.002413 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2045.250196 B =10619.685556 C =11600.655434 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.011 3.989 2 N -0.534 5.534 3 C 0.109 3.891 4 C -0.158 4.158 5 C -0.070 4.070 6 C -0.140 4.140 7 C 0.084 3.916 8 C 0.530 3.470 9 O -0.681 6.681 10 O -0.660 6.660 11 N -0.446 5.446 12 C 0.089 3.911 13 C 0.089 3.911 14 C -0.024 4.024 15 C -0.093 4.093 16 C -0.071 4.071 17 C -0.104 4.104 18 C 0.321 3.679 19 F -0.115 7.115 20 F -0.307 7.307 21 F -0.070 7.070 22 F -0.048 7.048 23 F -0.201 7.201 24 C -0.086 4.086 25 H 0.082 0.918 26 H 0.068 0.932 27 H 0.033 0.967 28 H 0.048 0.952 29 H 0.085 0.915 30 H 0.126 0.874 31 H 0.140 0.860 32 H 0.140 0.860 33 H 0.099 0.901 34 H 0.067 0.933 35 H 0.161 0.839 36 H 0.174 0.826 37 H 0.176 0.824 38 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.635 -18.081 24.004 30.059 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 -0.137 4.137 2 N -0.258 5.258 3 C -0.018 4.018 4 C -0.161 4.161 5 C -0.096 4.096 6 C -0.161 4.161 7 C -0.054 4.054 8 C 0.363 3.637 9 O -0.596 6.596 10 O -0.573 6.573 11 N -0.157 5.157 12 C -0.072 4.072 13 C -0.038 4.038 14 C -0.025 4.025 15 C -0.111 4.111 16 C -0.089 4.089 17 C -0.122 4.122 18 C 0.313 3.687 19 F -0.115 7.115 20 F -0.302 7.302 21 F -0.068 7.068 22 F -0.046 7.046 23 F -0.198 7.198 24 C -0.104 4.104 25 H 0.101 0.899 26 H 0.086 0.914 27 H 0.051 0.949 28 H 0.067 0.933 29 H 0.103 0.897 30 H 0.144 0.856 31 H 0.157 0.843 32 H 0.158 0.842 33 H 0.117 0.883 34 H 0.085 0.915 35 H 0.178 0.822 36 H 0.191 0.809 37 H 0.193 0.807 38 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges -0.101 -17.606 23.125 29.065 hybrid contribution 1.509 -1.269 0.522 2.040 sum 1.407 -18.875 23.648 30.290 Atomic orbital electron populations 1.22637 0.86627 1.02186 1.02223 1.62028 1.08867 1.14194 1.40697 1.20902 1.00258 0.86257 0.94384 1.20568 0.97481 1.02051 0.96013 1.21336 0.98916 0.97071 0.92283 1.22435 0.98229 0.97033 0.98358 1.24793 0.89875 0.93603 0.97100 1.16530 0.84632 0.79716 0.82849 1.90750 1.60694 1.71044 1.37091 1.90736 1.29642 1.50221 1.86679 1.67965 1.32577 1.16316 0.98826 1.22734 0.93922 0.94322 0.96231 1.21195 1.02272 0.86756 0.93594 1.19939 0.92527 0.95364 0.94647 1.21769 0.95839 0.95960 0.97579 1.21407 0.98752 0.91735 0.96997 1.21865 0.89406 1.04998 0.95951 1.27096 0.73307 0.72768 0.95518 1.99974 1.88824 1.83896 1.38834 1.99935 1.99122 1.42740 1.88419 1.99941 1.52189 1.60160 1.94505 1.99933 1.39404 1.66818 1.98493 1.99914 1.76399 1.53867 1.89645 1.21556 1.03730 0.87134 0.98024 0.89910 0.91381 0.94886 0.93343 0.89670 0.85574 0.84256 0.84241 0.88287 0.91540 0.82152 0.80924 0.80703 0.80557 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 459. 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 0.01 0.08 8.80 60.07 0.53 0.61 16 2 N -0.53 -4.06 4.74 -245.82 -1.17 -5.23 16 3 C 0.11 0.98 5.13 -4.98 -0.03 0.95 16 4 C -0.16 -2.29 4.90 -104.33 -0.51 -2.80 16 5 C -0.07 -1.15 9.85 -39.31 -0.39 -1.54 16 6 C -0.14 -3.07 9.64 -39.01 -0.38 -3.45 16 7 C 0.08 2.26 6.74 -83.04 -0.56 1.70 16 8 C 0.53 17.78 8.04 34.71 0.28 18.06 16 9 O -0.68 -24.01 17.22 -20.49 -0.35 -24.36 16 10 O -0.66 -24.13 17.78 -20.49 -0.36 -24.50 16 11 N -0.45 -10.78 10.09 -9.82 -0.10 -10.88 16 12 C 0.09 1.54 9.15 -17.55 -0.16 1.38 16 13 C 0.09 0.37 5.12 -4.98 -0.03 0.34 16 14 C -0.02 -0.10 4.90 -104.63 -0.51 -0.61 16 15 C -0.09 -0.17 7.89 -39.59 -0.31 -0.48 16 16 C -0.07 -0.11 10.05 -39.58 -0.40 -0.51 16 17 C -0.10 -0.50 8.62 -39.58 -0.34 -0.85 16 18 C 0.32 2.63 4.82 -39.59 -0.19 2.44 16 19 F -0.12 -2.05 16.66 2.25 0.04 -2.01 16 20 F -0.31 -4.86 15.32 2.25 0.03 -4.82 16 21 F -0.07 -0.97 15.30 2.25 0.03 -0.94 16 22 F -0.05 -0.62 15.31 2.25 0.03 -0.59 16 23 F -0.20 -3.09 15.32 2.25 0.03 -3.05 16 24 C -0.09 -0.55 8.28 -39.58 -0.33 -0.88 16 25 H 0.08 0.90 6.17 -51.93 -0.32 0.58 16 26 H 0.07 0.38 5.87 -51.93 -0.30 0.08 16 27 H 0.03 0.18 8.14 -51.93 -0.42 -0.24 16 28 H 0.05 0.37 8.07 -51.92 -0.42 -0.05 16 29 H 0.08 0.64 7.88 -51.93 -0.41 0.23 16 30 H 0.13 1.65 8.06 -52.49 -0.42 1.23 16 31 H 0.14 3.07 7.64 -52.48 -0.40 2.67 16 32 H 0.14 1.92 8.04 -52.49 -0.42 1.49 16 33 H 0.10 0.34 7.88 -51.93 -0.41 -0.07 16 34 H 0.07 0.15 8.07 -51.93 -0.42 -0.27 16 35 H 0.16 -0.09 7.96 -52.48 -0.42 -0.51 16 36 H 0.17 -0.30 8.06 -52.49 -0.42 -0.72 16 37 H 0.18 0.77 7.40 -52.49 -0.39 0.38 16 38 H 0.18 1.18 7.40 -52.48 -0.39 0.79 16 LS Contribution 346.31 15.07 5.22 5.22 Total: -1.00 -45.73 346.31 -5.48 -51.21 By element: Atomic # 1 Polarization: 11.15 SS G_CDS: -5.57 Total: 5.58 kcal Atomic # 6 Polarization: 17.69 SS G_CDS: -3.32 Total: 14.37 kcal Atomic # 7 Polarization: -14.84 SS G_CDS: -1.27 Total: -16.10 kcal Atomic # 8 Polarization: -48.14 SS G_CDS: -0.72 Total: -48.86 kcal Atomic # 9 Polarization: -11.59 SS G_CDS: 0.18 Total: -11.42 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -45.73 -5.48 -51.21 kcal The number of atoms in the molecule is 38 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. REAL300018534630.mol2 39 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 375.430 kcal (2) G-P(sol) polarization free energy of solvation -45.733 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 329.697 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.477 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.210 kcal (6) G-S(sol) free energy of system = (1) + (5) 324.221 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.10 seconds