Wall clock time and date at job start Wed Jan 15 2020 13:26:47 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 1.22250 * 1 3 3 O 1.22248 * 120.00302 * 2 1 4 4 C 1.47918 * 119.99785 * 179.72070 * 2 1 3 5 5 C 1.39181 * 119.68525 * 180.27072 * 4 2 1 6 6 C 1.38859 * 119.22043 * 180.02562 * 5 4 2 7 7 C 1.38234 * 118.58234 * 359.97438 * 6 5 4 8 8 N 1.48020 * 120.34465 * 180.02562 * 7 6 5 9 9 O 1.21799 * 119.99907 * 36.97253 * 8 7 6 10 10 O 1.21798 * 119.99791 * 216.96735 * 8 7 6 11 11 C 1.39589 * 119.30396 * 0.02562 * 7 6 5 12 12 N 1.38961 * 119.63362 * 180.02562 * 11 7 6 13 13 C 1.46504 * 120.00443 * 185.53381 * 12 11 7 14 14 C 1.50695 * 109.47585 * 179.97438 * 13 12 11 15 15 C 1.38212 * 119.99855 * 270.27515 * 14 13 12 16 16 C 1.38257 * 119.99802 * 180.02562 * 15 14 13 17 17 C 1.38209 * 120.00437 * 359.97128 * 16 15 14 18 18 C 1.38258 * 119.99777 * 359.97438 * 17 16 15 19 Xx 1.81000 * 120.00095 * 179.97438 * 18 17 16 20 19 F 9.21370 * 91.83428 * 153.74697 * 7 1 2 21 20 F 1.61000 * 89.99845 * 315.00365 * 19 18 17 22 21 F 1.61000 * 90.00155 * 135.00365 * 19 18 17 23 22 F 1.60997 * 89.99812 * 45.00295 * 19 18 17 24 23 F 1.61000 * 90.00225 * 225.00627 * 19 18 17 25 24 C 1.38211 * 120.00024 * 359.82130 * 18 17 16 26 25 N 1.31985 * 120.73286 * 359.71737 * 11 7 6 27 26 H 1.08003 * 120.39142 * 359.97438 * 5 4 2 28 27 H 1.07994 * 120.71243 * 179.97438 * 6 5 4 29 28 H 0.97006 * 120.00347 * 5.52629 * 12 11 7 30 29 H 1.09006 * 109.46475 * 299.99830 * 13 12 11 31 30 H 1.08997 * 109.46693 * 59.99483 * 13 12 11 32 31 H 1.07997 * 119.99782 * 359.97383 * 15 14 13 33 32 H 1.08004 * 119.99553 * 179.97438 * 16 15 14 34 33 H 1.07997 * 120.00652 * 179.97438 * 17 16 15 35 34 H 1.07999 * 120.00287 * 180.02562 * 25 18 17 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 1.2225 0.0000 0.0000 3 8 1.8338 1.0587 0.0000 4 6 1.9620 -1.2810 0.0062 5 6 3.3538 -1.2734 0.0119 6 6 4.0383 -2.4816 0.0172 7 6 3.3081 -3.6553 0.0172 8 7 3.9978 -4.9650 0.0233 9 8 5.0246 -5.1096 0.6623 10 8 3.5384 -5.8981 -0.6105 11 6 1.9137 -3.5925 0.0113 12 7 1.1729 -4.7682 0.0118 13 6 -0.2855 -4.7153 -0.1166 14 6 -0.8435 -6.1148 -0.0888 15 6 -0.9915 -6.8233 -1.2663 16 6 -1.5040 -8.1071 -1.2408 17 6 -1.8676 -8.6824 -0.0379 18 6 -1.7185 -7.9741 1.1401 19 9 -2.6176 -9.3967 4.1177 20 9 -3.5624 -9.2556 2.0490 21 9 -0.8284 -8.1987 3.3819 22 9 -1.4582 -10.0925 2.2859 23 9 -2.9326 -7.3619 3.1450 24 6 -1.2023 -6.6923 1.1152 25 7 1.2909 -2.4288 0.0115 26 1 3.8951 -0.3388 0.0114 27 1 5.1180 -2.5038 0.0213 28 1 1.6214 -5.6241 0.0971 29 1 -0.7024 -4.1410 0.7108 30 1 -0.5500 -4.2377 -1.0600 31 1 -0.7077 -6.3736 -2.2063 32 1 -1.6200 -8.6605 -2.1610 33 1 -2.2683 -9.6851 -0.0180 34 1 -1.0854 -6.1391 2.0354 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300011087079.mol2 35 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 13:26:47 Heat of formation + Delta-G solvation = 316.792257 kcal Electronic energy + Delta-G solvation = -34745.758390 eV Core-core repulsion = 28657.453339 eV Total energy + Delta-G solvation = -6088.305051 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 366.070 amu Computer time = 15.72 seconds Orbital eigenvalues (eV) -43.14248 -43.01334 -42.90959 -42.83478 -42.57916 -42.18377 -40.85964 -40.06897 -37.43652 -36.63360 -36.02129 -33.16943 -32.88768 -32.46019 -32.05262 -30.10012 -26.96118 -26.51021 -23.69768 -23.37429 -22.76835 -21.88860 -19.90526 -19.23919 -18.67826 -17.93768 -17.60244 -17.09033 -16.79214 -16.43675 -15.53539 -15.20649 -14.98860 -14.85285 -14.41436 -14.19053 -14.01115 -13.89733 -13.69071 -13.57040 -13.51619 -13.27050 -13.23402 -13.16080 -12.99188 -12.97870 -12.90480 -12.80083 -12.67386 -12.52767 -12.50738 -12.35269 -12.24032 -11.57825 -11.18805 -11.15271 -11.11908 -10.67124 -10.53126 -10.42957 -10.35284 -10.12953 -9.93726 -9.68247 -8.17035 -8.12213 -8.00254 -7.86609 -4.07654 -3.58001 -2.60356 -0.26821 -0.14891 0.10185 1.27136 1.34452 1.50949 2.17654 2.87248 3.17376 3.37763 3.58297 3.75289 3.85216 3.94341 4.22209 4.34324 4.61054 4.67453 4.77850 4.90958 4.92168 4.99717 5.07100 5.26496 5.37420 5.45979 5.47269 5.51965 5.87068 6.12663 6.32773 6.33839 6.83244 6.96951 7.70794 8.04357 9.88380 10.33652 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.011296 B = 0.002876 C = 0.002634 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2478.056268 B = 9733.732746 C =10626.681768 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.643 6.643 2 C 0.530 3.470 3 O -0.662 6.662 4 C 0.180 3.820 5 C -0.185 4.185 6 C 0.007 3.993 7 C -0.170 4.170 8 N 0.048 4.952 9 O -0.161 6.161 10 O -0.191 6.191 11 C 0.448 3.552 12 N -0.717 5.717 13 C 0.170 3.830 14 C -0.049 4.049 15 C -0.077 4.077 16 C -0.063 4.063 17 C -0.104 4.104 18 C 0.374 3.626 19 F -0.135 7.135 20 F -0.177 7.177 21 F -0.163 7.163 22 F -0.173 7.173 23 F -0.163 7.163 24 C -0.097 4.097 25 N -0.483 5.483 26 H 0.163 0.837 27 H 0.153 0.847 28 H 0.415 0.585 29 H 0.099 0.901 30 H 0.104 0.896 31 H 0.171 0.829 32 H 0.182 0.818 33 H 0.184 0.816 34 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.399 -17.554 -7.355 19.084 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 -0.555 6.555 2 C 0.361 3.639 3 O -0.575 6.575 4 C 0.039 3.961 5 C -0.208 4.208 6 C -0.019 4.019 7 C -0.262 4.262 8 N 0.562 4.438 9 O -0.379 6.379 10 O -0.398 6.398 11 C 0.208 3.792 12 N -0.355 5.355 13 C 0.047 3.953 14 C -0.050 4.050 15 C -0.095 4.095 16 C -0.080 4.080 17 C -0.122 4.122 18 C 0.368 3.632 19 F -0.135 7.135 20 F -0.175 7.175 21 F -0.162 7.162 22 F -0.172 7.172 23 F -0.161 7.161 24 C -0.115 4.115 25 N -0.205 5.205 26 H 0.181 0.819 27 H 0.171 0.829 28 H 0.256 0.744 29 H 0.117 0.883 30 H 0.122 0.878 31 H 0.189 0.811 32 H 0.199 0.801 33 H 0.201 0.799 34 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -3.078 -16.514 -7.426 18.367 hybrid contribution 1.137 -1.751 1.471 2.554 sum -1.941 -18.266 -5.955 19.310 Atomic orbital electron populations 1.90799 1.16353 1.89104 1.59247 1.16486 0.86166 0.82892 0.78389 1.90827 1.73855 1.30946 1.61904 1.25380 0.92583 0.96309 0.81848 1.22316 0.95264 0.98071 1.05171 1.21203 1.01110 0.89418 0.90175 1.21535 0.91640 0.83805 1.29193 1.43496 1.00141 1.02564 0.97555 1.94528 1.13122 1.89574 1.40690 1.94399 1.69134 1.33926 1.42309 1.18145 0.84117 0.88658 0.88322 1.44765 1.05800 1.05613 1.79326 1.20343 0.79782 0.89025 1.06159 1.20149 0.99380 0.97246 0.88226 1.21890 0.94179 0.93701 0.99698 1.21478 0.97222 0.95120 0.94212 1.21986 1.00569 1.04660 0.84971 1.26684 1.03174 0.86129 0.47192 2.00000 1.23460 1.90157 1.99856 1.99921 1.35569 1.95769 1.86255 1.99921 1.19314 1.99871 1.97056 1.99920 1.43730 1.79136 1.94402 1.99922 1.55523 1.64493 1.96204 1.21882 0.96959 0.90948 1.01713 1.68001 1.37491 0.95615 1.19366 0.81948 0.82891 0.74410 0.88307 0.87763 0.81145 0.80108 0.79859 0.79770 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 294. 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 -0.64 -20.48 17.78 -20.50 -0.36 -20.84 16 2 C 0.53 15.34 8.04 34.70 0.28 15.62 16 3 O -0.66 -20.50 17.21 -20.50 -0.35 -20.86 16 4 C 0.18 4.07 6.74 -83.06 -0.56 3.51 16 5 C -0.19 -3.43 9.63 -39.00 -0.38 -3.80 16 6 C 0.01 0.11 9.78 -39.35 -0.38 -0.27 16 7 C -0.17 -2.73 6.55 -79.44 -0.52 -3.25 16 8 N 0.05 0.74 4.30 34.21 0.15 0.89 16 9 O -0.16 -2.58 18.98 -29.46 -0.56 -3.14 16 10 O -0.19 -2.79 16.74 -29.46 -0.49 -3.28 16 11 C 0.45 7.35 7.44 -155.24 -1.16 6.19 16 12 N -0.72 -8.75 5.49 -61.58 -0.34 -9.09 16 13 C 0.17 1.61 5.82 -5.19 -0.03 1.58 16 14 C -0.05 -0.31 5.25 -104.62 -0.55 -0.86 16 15 C -0.08 -0.24 9.70 -39.58 -0.38 -0.63 16 16 C -0.06 -0.12 10.05 -39.58 -0.40 -0.52 16 17 C -0.10 -0.52 8.62 -39.58 -0.34 -0.86 16 18 C 0.37 3.37 4.82 -39.58 -0.19 3.18 16 19 F -0.13 -2.60 16.66 2.25 0.04 -2.56 16 20 F -0.18 -2.66 15.32 2.25 0.03 -2.62 16 21 F -0.16 -2.69 15.30 2.25 0.03 -2.65 16 22 F -0.17 -2.63 15.31 2.25 0.03 -2.60 16 23 F -0.16 -2.65 15.32 2.25 0.03 -2.62 16 24 C -0.10 -0.77 8.28 -39.58 -0.33 -1.10 16 25 N -0.48 -9.74 9.29 -9.02 -0.08 -9.83 16 26 H 0.16 2.89 7.63 -52.48 -0.40 2.49 16 27 H 0.15 1.87 8.04 -52.49 -0.42 1.45 16 28 H 0.41 4.67 6.02 -40.82 -0.25 4.43 16 29 H 0.10 1.07 8.09 -51.93 -0.42 0.65 16 30 H 0.10 0.95 8.09 -51.93 -0.42 0.53 16 31 H 0.17 0.20 8.06 -52.49 -0.42 -0.23 16 32 H 0.18 -0.32 8.06 -52.48 -0.42 -0.75 16 33 H 0.18 0.75 7.40 -52.49 -0.39 0.36 16 34 H 0.19 1.61 7.40 -52.49 -0.39 1.23 16 LS Contribution 337.19 15.07 5.08 5.08 Total: -1.00 -39.91 337.19 -5.26 -45.16 By element: Atomic # 1 Polarization: 13.68 SS G_CDS: -3.53 Total: 10.15 kcal Atomic # 6 Polarization: 23.73 SS G_CDS: -4.94 Total: 18.79 kcal Atomic # 7 Polarization: -17.75 SS G_CDS: -0.27 Total: -18.02 kcal Atomic # 8 Polarization: -46.35 SS G_CDS: -1.77 Total: -48.12 kcal Atomic # 9 Polarization: -13.22 SS G_CDS: 0.18 Total: -13.05 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -39.91 -5.26 -45.16 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. REAL300011087079.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 361.956 kcal (2) G-P(sol) polarization free energy of solvation -39.909 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 322.048 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.256 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.164 kcal (6) G-S(sol) free energy of system = (1) + (5) 316.792 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.72 seconds