Wall clock time and date at job start Wed Jan 15 2020 10:35:33 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 1.46904 * 1 3 3 C 1.46900 * 110.99820 * 2 1 4 4 C 1.50703 * 109.47127 * 293.95307 * 3 2 1 5 5 C 1.38212 * 119.99790 * 270.26935 * 4 3 2 6 6 C 1.38256 * 120.00014 * 179.97438 * 5 4 3 7 7 C 1.38214 * 119.99792 * 359.97438 * 6 5 4 8 8 C 1.38258 * 119.99944 * 359.97050 * 7 6 5 9 Xx 1.81007 * 119.99743 * 179.97438 * 8 7 6 10 9 F 7.25796 * 53.94094 * 330.78077 * 2 1 3 11 10 F 1.60998 * 89.99969 * 314.99824 * 9 8 7 12 11 F 1.61006 * 89.99947 * 135.00028 * 9 8 7 13 12 F 1.61002 * 89.99936 * 44.99850 * 9 8 7 14 13 F 1.61004 * 89.99748 * 224.99997 * 9 8 7 15 14 C 1.38208 * 120.00376 * 359.81855 * 8 7 6 16 15 C 1.46907 * 110.99953 * 123.95335 * 2 1 3 17 16 C 1.50694 * 109.47125 * 57.64092 * 16 2 1 18 17 O 1.21922 * 120.00065 * 21.20234 * 17 16 2 19 18 O 1.21922 * 120.00213 * 201.20305 * 17 16 2 20 19 C 1.50697 * 109.46856 * 177.64394 * 16 2 1 21 20 C 1.38166 * 120.01498 * 332.46919 * 20 16 2 22 21 C 1.38271 * 120.02696 * 180.02562 * 21 20 16 23 22 C 1.38225 * 120.05082 * 0.02562 * 22 21 20 24 23 C 1.38223 * 120.02289 * 359.97438 * 23 22 21 25 24 C 1.38436 * 119.97401 * 359.69170 * 24 23 22 26 25 F 1.35100 * 120.02360 * 179.97438 * 25 24 23 27 26 H 1.08995 * 109.46880 * 56.17467 * 1 2 3 28 27 H 1.09007 * 109.46927 * 176.17021 * 1 2 3 29 28 H 1.08999 * 109.46971 * 296.17138 * 1 2 3 30 29 H 1.09005 * 109.47029 * 53.95389 * 3 2 1 31 30 H 1.08995 * 109.46851 * 173.94895 * 3 2 1 32 31 H 1.08002 * 119.99695 * 359.97438 * 5 4 3 33 32 H 1.07995 * 120.00134 * 179.97438 * 6 5 4 34 33 H 1.07999 * 119.99873 * 179.97438 * 7 6 5 35 34 H 1.08002 * 120.00609 * 179.97438 * 15 8 7 36 35 H 1.09008 * 109.46748 * 297.64351 * 16 2 1 37 36 H 1.08003 * 119.98824 * 359.97438 * 21 20 16 38 37 H 1.07999 * 119.97332 * 179.97438 * 22 21 20 39 38 H 1.07993 * 119.98382 * 179.97438 * 23 22 21 40 39 H 1.07997 * 120.01103 * 179.97438 * 24 23 22 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 1.4690 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2985 5 6 2.4911 1.9603 -2.3815 6 6 2.1620 2.5797 -3.5729 7 6 0.9785 3.2853 -3.6810 8 6 0.1235 3.3712 -2.5979 9 9 -2.8031 5.1208 -2.8642 10 9 -0.6434 5.4951 -3.4751 11 9 -2.2089 3.0966 -2.0036 12 9 -1.7083 3.6049 -4.1659 13 9 -1.1439 4.9869 -1.3128 14 6 0.4504 2.7484 -1.4083 15 6 1.9955 -0.7660 1.1377 16 6 1.4656 -2.1756 1.0824 17 8 1.0558 -2.6320 0.0287 18 8 1.4466 -2.8598 2.0914 19 6 3.5008 -0.7922 1.0720 20 6 4.1413 -0.6869 -0.1477 21 6 5.5225 -0.7114 -0.2083 22 6 6.2640 -0.8419 0.9509 23 6 5.6254 -0.9474 2.1722 24 6 4.2428 -0.9160 2.2347 25 9 3.6175 -1.0195 3.4278 26 1 -0.3633 0.5720 -0.8537 27 1 -0.3633 -1.0254 -0.0686 28 1 -0.3633 0.4533 0.9223 29 1 1.5610 1.9274 0.8310 30 1 3.0797 1.3444 0.1083 31 1 3.4157 1.4086 -2.2971 32 1 2.8297 2.5122 -4.4191 33 1 0.7216 3.7696 -4.6116 34 1 -0.2173 2.8158 -0.5620 35 1 1.6805 -0.2957 2.0692 36 1 3.5630 -0.5862 -1.0542 37 1 6.0223 -0.6295 -1.1622 38 1 7.3427 -0.8613 0.9023 39 1 6.2049 -1.0497 3.0778 RHF calculation, no. of doubly occupied orbitals= 69 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 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 REAL300010613812.mol2 40 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 10:35:33 Heat of formation + Delta-G solvation = 271.158603 kcal Electronic energy + Delta-G solvation = -36313.322399 eV Core-core repulsion = 30338.951657 eV Total energy + Delta-G solvation = -5974.370742 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.102 amu Computer time = 57.33 seconds Orbital eigenvalues (eV) -48.34833 -42.99099 -42.82132 -42.78708 -42.67141 -42.33799 -40.64756 -39.23458 -37.52625 -36.07692 -32.72105 -32.37435 -31.76136 -31.09425 -30.20397 -27.35342 -26.59644 -23.50909 -23.30795 -22.20144 -21.70727 -20.80119 -18.03958 -17.56153 -17.19174 -16.47435 -16.14064 -15.93551 -15.56188 -15.12105 -14.90331 -14.65536 -14.31552 -14.12527 -14.05282 -13.82159 -13.68980 -13.67296 -13.36356 -13.29430 -13.09663 -12.82961 -12.82036 -12.79510 -12.73311 -12.70002 -12.56078 -12.51545 -12.39818 -12.31865 -12.20198 -12.19680 -12.00579 -11.94084 -11.54392 -11.32163 -10.98875 -10.95035 -10.57730 -10.47240 -10.01743 -9.98203 -9.84970 -8.80026 -8.43467 -8.08302 -7.75139 -7.60960 -7.06042 -3.89972 -3.39959 -2.32434 0.07772 0.20160 1.46199 1.49499 2.58720 3.48234 3.67824 3.84891 4.09191 4.16240 4.24692 4.27022 4.61748 4.70254 4.87217 4.95758 5.02187 5.08124 5.14975 5.22624 5.35154 5.42224 5.44142 5.59846 5.66644 5.66834 5.69966 5.78373 5.89357 6.13941 6.22266 6.32281 6.40015 6.47918 6.62161 6.68492 6.73170 7.19331 7.34157 7.40589 10.35279 10.77605 Molecular weight = 366.10amu Principal moments of inertia in cm(-1) A = 0.014353 B = 0.003079 C = 0.002830 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1950.318230 B = 9092.301705 C = 9892.062907 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.017 3.983 2 N -0.500 5.500 3 C 0.072 3.928 4 C -0.003 4.003 5 C -0.083 4.083 6 C -0.060 4.060 7 C -0.117 4.117 8 C 0.370 3.630 9 F -0.149 7.149 10 F -0.179 7.179 11 F -0.150 7.150 12 F -0.167 7.167 13 F -0.170 7.170 14 C -0.110 4.110 15 C 0.053 3.947 16 C 0.510 3.490 17 O -0.665 6.665 18 O -0.683 6.683 19 C -0.082 4.082 20 C -0.079 4.079 21 C -0.141 4.141 22 C -0.106 4.106 23 C -0.161 4.161 24 C 0.106 3.894 25 F -0.131 7.131 26 H 0.058 0.942 27 H 0.102 0.898 28 H 0.018 0.982 29 H 0.052 0.948 30 H 0.106 0.894 31 H 0.168 0.832 32 H 0.178 0.822 33 H 0.176 0.824 34 H 0.176 0.824 35 H 0.052 0.948 36 H 0.142 0.858 37 H 0.124 0.876 38 H 0.125 0.875 39 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.753 12.167 -7.992 18.709 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 -0.130 4.130 2 N -0.225 5.225 3 C -0.056 4.056 4 C -0.004 4.004 5 C -0.101 4.101 6 C -0.078 4.078 7 C -0.135 4.135 8 C 0.364 3.636 9 F -0.149 7.149 10 F -0.177 7.177 11 F -0.148 7.148 12 F -0.165 7.165 13 F -0.168 7.168 14 C -0.128 4.128 15 C -0.057 4.057 16 C 0.342 3.658 17 O -0.579 6.579 18 O -0.597 6.597 19 C -0.084 4.084 20 C -0.097 4.097 21 C -0.159 4.159 22 C -0.124 4.124 23 C -0.179 4.179 24 C 0.086 3.914 25 F -0.109 7.109 26 H 0.077 0.923 27 H 0.121 0.879 28 H 0.037 0.963 29 H 0.071 0.929 30 H 0.124 0.876 31 H 0.185 0.815 32 H 0.195 0.805 33 H 0.194 0.806 34 H 0.193 0.807 35 H 0.070 0.930 36 H 0.160 0.840 37 H 0.142 0.858 38 H 0.143 0.857 39 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges 11.737 11.485 -8.353 18.424 hybrid contribution -1.617 1.456 0.966 2.381 sum 10.120 12.941 -7.386 18.012 Atomic orbital electron populations 1.22603 0.86356 1.05408 0.98659 1.61840 1.08773 1.07851 1.44004 1.21488 1.02601 0.90937 0.90559 1.20129 0.88375 0.93585 0.98334 1.21755 1.00952 0.96280 0.91097 1.21418 0.91994 0.94614 0.99726 1.21760 0.90512 1.01329 0.99865 1.26860 0.52200 0.88750 0.95793 2.00000 1.96215 1.95371 1.23311 1.99918 1.78827 1.89188 1.49750 1.99923 1.95365 1.76234 1.43293 1.99919 1.93230 1.99019 1.24315 1.99920 1.98240 1.97917 1.20772 1.21778 0.97315 0.96078 0.97650 1.22207 0.90478 1.02575 0.90442 1.17743 0.78209 0.83532 0.86294 1.90645 1.57075 1.74030 1.36159 1.90717 1.66491 1.61022 1.41484 1.19779 0.95459 1.00787 0.92368 1.21027 0.93757 0.97438 0.97475 1.21146 0.93930 1.02557 0.98249 1.20866 0.99647 1.00125 0.91779 1.21037 0.92338 1.05069 0.99497 1.17621 0.90488 1.02270 0.80981 1.91513 1.82879 1.93147 1.43409 0.92298 0.87918 0.96347 0.92946 0.87583 0.81503 0.80529 0.80636 0.80731 0.93024 0.84049 0.85771 0.85704 0.85266 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 951. 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 0.02 0.32 8.81 60.07 0.53 0.85 16 2 N -0.50 -8.88 3.44 -239.13 -0.82 -9.70 16 3 C 0.07 0.88 4.51 -4.97 -0.02 0.86 16 4 C 0.00 -0.03 4.89 -104.62 -0.51 -0.54 16 5 C -0.08 -0.52 9.70 -39.58 -0.38 -0.91 16 6 C -0.06 -0.27 10.05 -39.58 -0.40 -0.67 16 7 C -0.12 -0.88 8.62 -39.58 -0.34 -1.22 16 8 C 0.37 4.20 4.82 -39.59 -0.19 4.01 16 9 F -0.15 -3.08 16.66 2.25 0.04 -3.04 16 10 F -0.18 -2.95 15.31 2.25 0.03 -2.92 16 11 F -0.15 -2.73 15.31 2.25 0.03 -2.70 16 12 F -0.17 -2.84 15.32 2.25 0.03 -2.81 16 13 F -0.17 -2.98 15.31 2.25 0.03 -2.94 16 14 C -0.11 -1.18 6.47 -39.58 -0.26 -1.44 16 15 C 0.05 1.18 1.97 -70.02 -0.14 1.04 16 16 C 0.51 15.22 6.43 36.00 0.23 15.45 16 17 O -0.67 -21.25 15.79 -20.23 -0.32 -21.57 16 18 O -0.68 -23.19 18.00 -20.23 -0.36 -23.56 16 19 C -0.08 -1.58 4.07 -104.56 -0.43 -2.00 16 20 C -0.08 -1.20 7.65 -39.60 -0.30 -1.50 16 21 C -0.14 -1.70 10.04 -39.57 -0.40 -2.10 16 22 C -0.11 -1.28 10.04 -39.59 -0.40 -1.68 16 23 C -0.16 -2.35 10.03 -39.51 -0.40 -2.74 16 24 C 0.11 1.99 7.24 -39.42 -0.29 1.71 16 25 F -0.13 -2.77 16.52 2.25 0.04 -2.73 16 26 H 0.06 0.91 5.90 -51.93 -0.31 0.61 16 27 H 0.10 2.35 5.94 -51.93 -0.31 2.04 16 28 H 0.02 0.32 8.14 -51.93 -0.42 -0.11 16 29 H 0.05 0.63 8.07 -51.93 -0.42 0.21 16 30 H 0.11 1.18 5.56 -51.93 -0.29 0.89 16 31 H 0.17 0.72 7.89 -52.49 -0.41 0.31 16 32 H 0.18 0.11 8.06 -52.49 -0.42 -0.31 16 33 H 0.18 1.13 7.40 -52.49 -0.39 0.74 16 34 H 0.18 1.98 7.33 -52.49 -0.38 1.59 16 35 H 0.05 1.18 7.71 -51.92 -0.40 0.78 16 36 H 0.14 2.04 6.99 -52.48 -0.37 1.67 16 37 H 0.12 1.06 8.06 -52.49 -0.42 0.64 16 38 H 0.13 1.09 8.06 -52.49 -0.42 0.67 16 39 H 0.13 1.59 8.06 -52.49 -0.42 1.17 16 LS Contribution 350.16 15.07 5.28 5.28 Total: -1.00 -41.58 350.16 -5.09 -46.68 By element: Atomic # 1 Polarization: 16.28 SS G_CDS: -5.39 Total: 10.89 kcal Atomic # 6 Polarization: 12.81 SS G_CDS: -3.69 Total: 9.12 kcal Atomic # 7 Polarization: -8.88 SS G_CDS: -0.82 Total: -9.70 kcal Atomic # 8 Polarization: -44.44 SS G_CDS: -0.68 Total: -45.13 kcal Atomic # 9 Polarization: -17.35 SS G_CDS: 0.21 Total: -17.14 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -41.58 -5.09 -46.68 kcal The number of atoms in the molecule is 39 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. REAL300010613812.mol2 40 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 317.836 kcal (2) G-P(sol) polarization free energy of solvation -41.583 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 276.253 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.094 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.677 kcal (6) G-S(sol) free energy of system = (1) + (5) 271.159 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 57.33 seconds