Wall clock time and date at job start Fri Jan 17 2020 00:46:01 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 1.50706 * 1 3 3 C 1.35234 * 125.48294 * 2 1 4 4 C 1.50700 * 126.39782 * 359.97438 * 3 2 1 5 5 N 1.46904 * 109.46685 * 80.00204 * 4 3 2 6 6 C 1.46902 * 111.00136 * 66.04705 * 5 4 3 7 7 C 1.46908 * 110.99635 * 189.99774 * 5 4 3 8 8 C 1.50702 * 109.46976 * 169.99819 * 7 5 4 9 9 C 1.38207 * 119.99960 * 270.27422 * 8 7 5 10 10 C 1.38255 * 119.99810 * 179.97438 * 9 8 7 11 11 C 1.38218 * 120.00444 * 359.97438 * 10 9 8 12 12 C 1.38259 * 119.99327 * 359.97438 * 11 10 9 13 Xx 1.81002 * 119.99546 * 179.97438 * 12 11 10 14 13 F 9.39842 * 105.28984 * 233.97068 * 3 1 2 15 14 F 1.60997 * 90.00182 * 315.00112 * 13 12 11 16 15 F 1.61011 * 89.99844 * 134.99981 * 13 12 11 17 16 F 1.60993 * 90.00075 * 45.00236 * 13 12 11 18 17 F 1.61003 * 89.99869 * 224.99877 * 13 12 11 19 18 C 1.38212 * 120.00058 * 359.81588 * 12 11 10 20 19 C 1.40189 * 107.20201 * 179.97438 * 3 2 1 21 20 C 1.37825 * 106.53763 * 359.97438 * 20 3 2 22 21 C 1.46127 * 126.10030 * 180.02562 * 21 20 3 23 22 O 1.22498 * 120.00040 * 0.02562 * 22 21 20 24 23 O 1.22496 * 119.99954 * 180.02562 * 22 21 20 25 24 O 1.33809 * 125.49089 * 179.69751 * 2 1 3 26 25 H 1.09001 * 109.46953 * 180.27950 * 1 2 3 27 26 H 1.09000 * 109.47318 * 300.27548 * 1 2 3 28 27 H 1.09000 * 109.47161 * 60.28178 * 1 2 3 29 28 H 1.09001 * 109.46928 * 199.99530 * 4 3 2 30 29 H 1.08996 * 109.47315 * 320.00143 * 4 3 2 31 30 H 1.09001 * 109.46979 * 59.99943 * 6 5 4 32 31 H 1.09004 * 109.46751 * 179.97438 * 6 5 4 33 32 H 1.08996 * 109.47225 * 299.99615 * 6 5 4 34 33 H 1.09001 * 109.47141 * 290.00195 * 7 5 4 35 34 H 1.08998 * 109.46658 * 49.99976 * 7 5 4 36 35 H 1.07997 * 120.00126 * 359.97438 * 9 8 7 37 36 H 1.08008 * 120.00060 * 179.97438 * 10 9 8 38 37 H 1.07992 * 120.00346 * 179.97438 * 11 10 9 39 38 H 1.08008 * 119.99890 * 179.97438 * 19 12 11 40 39 H 1.08005 * 126.73139 * 180.02562 * 20 3 2 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 1.5071 0.0000 0.0000 3 6 2.2920 1.1012 0.0000 4 6 1.8234 2.5335 -0.0005 5 7 1.4421 2.9243 1.3632 6 6 2.6110 2.9394 2.2528 7 6 0.7610 4.2260 1.3668 8 6 0.1708 4.4804 2.7299 9 6 -1.1147 4.0609 3.0156 10 6 -1.6559 4.2938 4.2663 11 6 -0.9112 4.9458 5.2312 12 6 0.3751 5.3645 4.9456 13 9 2.2167 6.9810 7.3316 14 9 0.0751 7.1308 6.5761 15 9 2.6251 5.3070 5.8414 16 9 0.8871 5.1313 7.3017 17 9 1.8131 7.3066 5.1157 18 6 0.9177 5.1278 3.6966 19 6 3.6232 0.6615 0.0006 20 6 3.5812 -0.7162 0.0015 21 6 4.7352 -1.6127 0.0029 22 8 5.8697 -1.1507 0.0038 23 8 4.5680 -2.8262 0.0032 24 8 2.2839 -1.0895 0.0058 25 1 -0.3633 -1.0277 0.0050 26 1 -0.3634 0.5181 0.8875 27 1 -0.3633 0.5094 -0.8925 28 1 2.6284 3.1790 -0.3518 29 1 0.9624 2.6338 -0.6614 30 1 3.3444 3.6528 1.8770 31 1 2.3005 3.2325 3.2558 32 1 3.0554 1.9447 2.2858 33 1 1.4779 5.0118 1.1287 34 1 -0.0344 4.2218 0.6215 35 1 -1.6964 3.5511 2.2619 36 1 -2.6606 3.9663 4.4896 37 1 -1.3341 5.1281 6.2080 38 1 1.9224 5.4553 3.4734 39 1 4.5080 1.2808 0.0011 RHF calculation, no. of doubly occupied orbitals= 67 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 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 REAL300018534622.mol2 40 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 00:46:01 Heat of formation + Delta-G solvation = 294.385501 kcal Electronic energy + Delta-G solvation = -33435.171708 eV Core-core repulsion = 27740.806084 eV Total energy + Delta-G solvation = -5694.365624 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 15.97 seconds Orbital eigenvalues (eV) -43.82631 -43.47628 -42.75333 -42.64764 -42.10004 -41.72240 -40.79913 -37.75241 -36.88195 -33.74873 -32.52207 -32.00867 -31.88969 -31.09792 -27.83271 -27.69430 -25.71322 -23.57237 -23.24902 -21.40302 -21.29443 -19.88101 -18.06039 -17.76258 -16.75582 -16.21907 -15.88861 -15.58015 -15.39655 -15.10031 -14.78022 -14.39348 -14.26485 -14.19474 -14.04900 -14.00657 -13.66322 -13.52270 -13.46159 -13.37637 -13.08599 -12.91607 -12.83317 -12.76890 -12.60523 -12.55159 -12.50509 -12.42422 -12.41653 -12.22661 -12.11861 -11.98222 -11.93886 -11.76002 -11.58404 -11.46848 -11.04708 -10.58806 -10.29058 -10.14942 -9.94297 -9.05779 -8.60958 -7.93953 -7.78406 -7.72396 -7.43048 -4.41790 -3.54639 -2.50835 -0.14495 -0.03621 2.22974 2.35320 3.00217 3.28182 3.44565 3.76684 3.81936 3.90121 3.95102 4.00397 4.33498 4.65883 4.71955 4.92324 4.96322 4.99560 5.08985 5.18435 5.29898 5.33056 5.39280 5.41513 5.50596 5.56148 5.61336 5.70405 5.79504 5.90066 6.03590 6.12558 6.47242 6.55467 6.74302 6.75574 7.00053 7.29168 7.94617 10.13043 10.62125 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.014557 B = 0.002678 C = 0.002463 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1923.043317 B =10453.217705 C =11364.129212 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.063 4.063 2 C -0.019 4.019 3 C -0.191 4.191 4 C 0.137 3.863 5 N -0.531 5.531 6 C 0.014 3.986 7 C 0.086 3.914 8 C -0.026 4.026 9 C -0.070 4.070 10 C -0.071 4.071 11 C -0.109 4.109 12 C 0.330 3.670 13 F -0.105 7.105 14 F -0.075 7.075 15 F -0.183 7.183 16 F -0.114 7.114 17 F -0.285 7.285 18 C -0.097 4.097 19 C -0.188 4.188 20 C -0.042 4.042 21 C 0.557 3.443 22 O -0.661 6.661 23 O -0.671 6.671 24 O -0.151 6.151 25 H 0.068 0.932 26 H 0.082 0.918 27 H 0.074 0.926 28 H 0.046 0.954 29 H 0.081 0.919 30 H 0.032 0.968 31 H 0.063 0.937 32 H 0.085 0.915 33 H 0.059 0.941 34 H 0.104 0.896 35 H 0.166 0.834 36 H 0.177 0.823 37 H 0.174 0.826 38 H 0.177 0.823 39 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.764 18.520 5.310 30.592 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 -0.120 4.120 2 C -0.072 4.072 3 C -0.193 4.193 4 C 0.010 3.990 5 N -0.255 5.255 6 C -0.133 4.133 7 C -0.041 4.041 8 C -0.027 4.027 9 C -0.089 4.089 10 C -0.088 4.088 11 C -0.127 4.127 12 C 0.321 3.679 13 F -0.105 7.105 14 F -0.073 7.073 15 F -0.180 7.180 16 F -0.112 7.112 17 F -0.281 7.281 18 C -0.115 4.115 19 C -0.208 4.208 20 C -0.095 4.095 21 C 0.390 3.610 22 O -0.577 6.577 23 O -0.585 6.585 24 O -0.045 6.045 25 H 0.087 0.913 26 H 0.101 0.899 27 H 0.092 0.908 28 H 0.064 0.936 29 H 0.099 0.901 30 H 0.050 0.950 31 H 0.082 0.918 32 H 0.103 0.897 33 H 0.077 0.923 34 H 0.122 0.878 35 H 0.183 0.817 36 H 0.194 0.806 37 H 0.192 0.808 38 H 0.194 0.806 39 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges -23.822 17.606 5.467 30.122 hybrid contribution 1.294 1.685 0.714 2.242 sum -22.527 19.291 6.182 30.296 Atomic orbital electron populations 1.20161 0.86090 1.03113 1.02625 1.22308 0.93795 0.84768 1.06328 1.19563 0.93173 0.94167 1.12422 1.20283 0.99178 0.91724 0.87776 1.62116 1.27490 1.25383 1.10531 1.22566 0.91139 1.03573 0.96062 1.21219 0.99597 0.92349 0.90938 1.20083 0.93095 0.94723 0.94819 1.21754 0.94452 0.95164 0.97506 1.21446 1.00116 0.96792 0.90468 1.21839 0.88260 0.98442 1.04140 1.26991 0.79446 0.91796 0.69691 1.99974 1.95965 1.88040 1.26537 1.99927 1.68630 1.43623 1.95105 1.99918 1.76484 1.44619 1.97022 1.99942 1.79182 1.52869 1.79169 1.99939 1.97569 1.42232 1.88372 1.21936 1.04443 0.97757 0.87410 1.21958 0.96355 0.94217 1.08246 1.26627 0.82933 0.96717 1.03175 1.15665 0.83010 0.84981 0.77352 1.90866 1.22844 1.81320 1.62667 1.90832 1.89078 1.17514 1.61069 1.84164 1.17491 1.33787 1.69090 0.91318 0.89898 0.90751 0.93610 0.90095 0.94951 0.91830 0.89659 0.92321 0.87772 0.81653 0.80615 0.80835 0.80628 0.83978 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 279. 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 -0.06 -0.74 10.09 36.01 0.36 -0.38 16 2 C -0.02 -0.34 7.30 -35.38 -0.26 -0.60 16 3 C -0.19 -3.31 4.70 -104.96 -0.49 -3.81 16 4 C 0.14 1.58 5.16 -4.97 -0.03 1.55 16 5 N -0.53 -5.12 4.74 -245.81 -1.17 -6.29 16 6 C 0.01 0.17 9.02 60.07 0.54 0.71 16 7 C 0.09 0.48 5.12 -4.97 -0.03 0.46 16 8 C -0.03 -0.13 4.89 -104.63 -0.51 -0.64 16 9 C -0.07 -0.16 9.70 -39.59 -0.38 -0.54 16 10 C -0.07 -0.10 10.05 -39.58 -0.40 -0.50 16 11 C -0.11 -0.48 8.62 -39.58 -0.34 -0.83 16 12 C 0.33 2.82 4.82 -39.58 -0.19 2.63 16 13 F -0.11 -1.89 16.66 2.25 0.04 -1.85 16 14 F -0.07 -0.96 15.31 2.25 0.03 -0.92 16 15 F -0.18 -3.04 15.31 2.25 0.03 -3.00 16 16 F -0.11 -1.56 15.32 2.25 0.03 -1.52 16 17 F -0.29 -4.69 15.31 2.25 0.03 -4.66 16 18 C -0.10 -0.73 6.47 -39.58 -0.26 -0.99 16 19 C -0.19 -4.22 10.02 -39.00 -0.39 -4.61 16 20 C -0.04 -1.14 7.18 -36.57 -0.26 -1.40 16 21 C 0.56 18.76 8.02 33.90 0.27 19.03 16 22 O -0.66 -23.46 17.78 -20.71 -0.37 -23.83 16 23 O -0.67 -24.46 18.01 -23.77 -0.43 -24.88 16 24 O -0.15 -3.69 10.66 -0.26 0.00 -3.70 16 25 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 26 H 0.08 0.80 8.14 -51.93 -0.42 0.37 16 27 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 28 H 0.05 0.53 8.12 -51.93 -0.42 0.11 16 29 H 0.08 0.72 7.91 -51.93 -0.41 0.31 16 30 H 0.03 0.37 8.14 -51.93 -0.42 -0.05 16 31 H 0.06 0.68 5.89 -51.93 -0.31 0.38 16 32 H 0.08 1.32 6.79 -51.93 -0.35 0.97 16 33 H 0.06 0.33 8.07 -51.93 -0.42 -0.09 16 34 H 0.10 0.32 7.88 -51.93 -0.41 -0.09 16 35 H 0.17 -0.03 8.06 -52.49 -0.42 -0.46 16 36 H 0.18 -0.36 8.06 -52.48 -0.42 -0.79 16 37 H 0.17 0.55 7.40 -52.49 -0.39 0.16 16 38 H 0.18 1.53 7.33 -52.48 -0.38 1.15 16 39 H 0.14 3.13 8.06 -52.48 -0.42 2.71 16 LS Contribution 356.39 15.07 5.37 5.37 Total: -1.00 -45.07 356.39 -4.83 -49.90 By element: Atomic # 1 Polarization: 11.36 SS G_CDS: -6.05 Total: 5.31 kcal Atomic # 6 Polarization: 12.44 SS G_CDS: -2.36 Total: 10.08 kcal Atomic # 7 Polarization: -5.12 SS G_CDS: -1.17 Total: -6.29 kcal Atomic # 8 Polarization: -51.61 SS G_CDS: -0.80 Total: -52.41 kcal Atomic # 9 Polarization: -12.13 SS G_CDS: 0.18 Total: -11.96 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -45.07 -4.83 -49.90 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. REAL300018534622.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 344.283 kcal (2) G-P(sol) polarization free energy of solvation -45.065 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.217 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.832 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.897 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.386 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.98 seconds