Wall clock time and date at job start Mon Jan 13 2020 18:39:11 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21922 * 1 3 3 O 1.21921 * 120.00378 * 2 1 4 4 C 1.50704 * 119.99952 * 179.71953 * 2 1 3 5 5 H 1.08992 * 109.64237 * 270.00461 * 4 2 1 6 6 C 1.53024 * 109.64093 * 30.42464 * 4 2 1 7 7 C 1.50064 * 110.14779 * 169.11638 * 6 4 2 8 8 C 1.29441 * 124.07840 * 342.89310 * 7 6 4 9 9 C 1.50072 * 124.07366 * 0.47099 * 8 7 6 10 10 C 1.52988 * 110.28391 * 342.97273 * 9 8 7 11 11 H 1.08994 * 109.64211 * 169.12069 * 10 9 8 12 12 C 1.50695 * 109.64364 * 289.54401 * 10 9 8 13 13 O 1.21278 * 120.00194 * 31.04734 * 12 10 9 14 14 N 1.34782 * 119.99900 * 211.04441 * 12 10 9 15 15 C 1.46498 * 119.99815 * 180.02562 * 14 12 10 16 16 C 1.50702 * 109.46777 * 180.02562 * 15 14 12 17 17 C 1.38212 * 119.99760 * 270.27196 * 16 15 14 18 18 C 1.38262 * 119.99862 * 180.02562 * 17 16 15 19 19 C 1.38209 * 120.00097 * 359.97438 * 18 17 16 20 20 C 1.38254 * 119.99862 * 359.97438 * 19 18 17 21 Xx 1.81011 * 119.99872 * 179.97438 * 20 19 18 22 21 F 9.76412 * 122.81531 * 316.18454 * 2 1 3 23 22 F 1.61000 * 89.99722 * 315.00003 * 21 20 19 24 23 F 1.60996 * 89.99826 * 135.00177 * 21 20 19 25 24 F 1.60995 * 89.99862 * 45.00002 * 21 20 19 26 25 F 1.61000 * 89.99686 * 225.00139 * 21 20 19 27 26 C 1.38213 * 120.00176 * 359.82043 * 20 19 18 28 27 H 1.09001 * 109.35995 * 289.32777 * 6 4 2 29 28 H 1.09008 * 109.35788 * 48.91185 * 6 4 2 30 29 H 1.08001 * 117.95948 * 162.86918 * 7 6 4 31 30 H 1.08000 * 117.96277 * 180.44000 * 8 7 6 32 31 H 1.08992 * 109.35967 * 103.05380 * 9 8 7 33 32 H 1.08996 * 109.35443 * 222.63994 * 9 8 7 34 33 H 0.97000 * 120.00068 * 0.02562 * 14 12 10 35 34 H 1.09001 * 109.47203 * 299.99660 * 15 14 12 36 35 H 1.08996 * 109.47392 * 60.00265 * 15 14 12 37 36 H 1.07999 * 120.00094 * 359.97438 * 17 16 15 38 37 H 1.07996 * 119.99685 * 179.97438 * 18 17 16 39 38 H 1.08000 * 119.99801 * 179.97438 * 19 18 17 40 39 H 1.08006 * 119.99907 * 180.02562 * 27 20 19 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0064 5 1 2.1558 -1.6174 1.0344 6 6 1.1537 -2.3755 -0.7182 7 6 1.9924 -3.5976 -0.9526 8 6 3.2849 -3.6139 -0.8856 9 6 4.1249 -2.4153 -0.5541 10 6 3.3095 -1.1323 -0.7260 11 1 3.8575 -0.2905 -0.3030 12 6 3.0547 -0.8864 -2.1907 13 8 2.9488 -1.8233 -2.9535 14 7 2.9444 0.3749 -2.6530 15 6 2.6961 0.6139 -4.0769 16 6 2.6164 2.0973 -4.3307 17 6 1.4011 2.7494 -4.2408 18 6 1.3279 4.1102 -4.4741 19 6 2.4700 4.8185 -4.7968 20 6 3.6858 4.1663 -4.8858 21 9 6.5107 5.9212 -5.6813 22 9 4.3801 5.8502 -6.4829 23 9 5.9827 4.3374 -4.1353 24 9 4.7568 6.2511 -4.2735 25 9 5.6060 3.9365 -6.3446 26 6 3.7598 2.8068 -4.6483 27 1 0.2889 -2.6418 -0.1104 28 1 0.8122 -1.9825 -1.6759 29 1 1.4860 -4.5210 -1.1918 30 1 3.7903 -4.5484 -1.0798 31 1 4.4658 -2.4874 0.4786 32 1 4.9898 -2.3859 -1.2167 33 1 3.0294 1.1242 -2.0430 34 1 3.5100 0.1885 -4.6641 35 1 1.7558 0.1445 -4.3656 36 1 0.5086 2.1959 -3.9890 37 1 0.3782 4.6196 -4.4043 38 1 2.4126 5.8814 -4.9795 39 1 4.7097 2.2974 -4.7174 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 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=WATER REAL300000721114.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:39:11 Heat of formation + Delta-G solvation = 216.019670 kcal Electronic energy + Delta-G solvation = -34308.432074 eV Core-core repulsion = 28610.668253 eV Total energy + Delta-G solvation = -5697.763821 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 36.25 seconds Orbital eigenvalues (eV) -44.60951 -44.35876 -43.86702 -43.77137 -43.56020 -41.79249 -41.13833 -39.35245 -37.81902 -36.01166 -34.80512 -33.17838 -32.49601 -31.89159 -31.61601 -27.87441 -24.75950 -24.53582 -24.01578 -22.62246 -21.53997 -19.91334 -19.34846 -18.26966 -17.68353 -17.35791 -17.10192 -16.69208 -16.39746 -15.86033 -15.61110 -15.40439 -15.33237 -15.24392 -15.15059 -14.96406 -14.83941 -14.77327 -14.47192 -14.38237 -14.21219 -14.18825 -14.05861 -13.98200 -13.87071 -13.58481 -13.50131 -13.41998 -13.29392 -13.20397 -13.16198 -13.14239 -12.75823 -12.59458 -12.52284 -12.10170 -11.68419 -11.28371 -11.11395 -10.96487 -10.80520 -10.50216 -10.15829 -10.10091 -10.04417 -9.66260 -9.33745 -5.28074 -4.85820 -3.10443 -0.73787 -0.57484 1.56155 1.69391 1.77627 2.44902 2.64627 2.88665 3.15150 3.30185 3.41264 3.56447 3.74856 3.77531 3.84045 3.89390 4.21733 4.29585 4.37061 4.38987 4.47674 4.49311 4.50877 4.56124 4.57995 4.69543 4.77877 4.89231 4.95187 5.00679 5.02244 5.11512 5.18286 5.35796 5.44065 5.84810 6.20393 6.50294 7.27390 8.13017 8.49680 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.016147 B = 0.003067 C = 0.002889 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1733.622958 B = 9126.811193 C = 9690.699148 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.485 3.515 3 O -0.712 6.712 4 C -0.137 4.137 5 H 0.083 0.917 6 C -0.057 4.057 7 C -0.159 4.159 8 C -0.140 4.140 9 C -0.070 4.070 10 C -0.089 4.089 11 H 0.093 0.907 12 C 0.529 3.471 13 O -0.558 6.558 14 N -0.725 5.725 15 C 0.158 3.842 16 C -0.045 4.045 17 C -0.071 4.071 18 C -0.032 4.032 19 C -0.100 4.100 20 C 0.351 3.649 21 F -0.073 7.073 22 F -0.202 7.202 23 F -0.121 7.121 24 F -0.216 7.216 25 F -0.257 7.257 26 C -0.101 4.101 27 H 0.056 0.944 28 H 0.041 0.959 29 H 0.112 0.888 30 H 0.124 0.876 31 H 0.097 0.903 32 H 0.084 0.916 33 H 0.411 0.589 34 H 0.097 0.903 35 H 0.096 0.904 36 H 0.182 0.818 37 H 0.228 0.772 38 H 0.195 0.805 39 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.122 1.218 -8.736 8.892 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 -0.653 6.653 2 C 0.324 3.676 3 O -0.630 6.630 4 C -0.158 4.158 5 H 0.102 0.898 6 C -0.094 4.094 7 C -0.177 4.177 8 C -0.158 4.158 9 C -0.108 4.108 10 C -0.111 4.111 11 H 0.111 0.889 12 C 0.316 3.684 13 O -0.437 6.437 14 N -0.379 5.379 15 C 0.036 3.964 16 C -0.045 4.045 17 C -0.089 4.089 18 C -0.049 4.049 19 C -0.117 4.117 20 C 0.346 3.654 21 F -0.073 7.073 22 F -0.201 7.201 23 F -0.120 7.120 24 F -0.214 7.214 25 F -0.255 7.255 26 C -0.119 4.119 27 H 0.075 0.925 28 H 0.059 0.941 29 H 0.130 0.870 30 H 0.142 0.858 31 H 0.115 0.885 32 H 0.102 0.898 33 H 0.249 0.751 34 H 0.115 0.885 35 H 0.114 0.886 36 H 0.199 0.801 37 H 0.244 0.756 38 H 0.212 0.788 39 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 0.819 0.873 -9.286 9.363 hybrid contribution 1.348 1.002 0.094 1.682 sum 2.167 1.875 -9.192 9.629 Atomic orbital electron populations 1.90599 1.20157 1.91310 1.63243 1.18790 0.85928 0.87790 0.75119 1.90510 1.73910 1.35727 1.62809 1.22007 0.95357 0.98856 0.99602 0.89837 1.19998 0.97349 0.93527 0.98561 1.21953 0.95885 0.97643 1.02171 1.21990 0.94752 0.98952 1.00121 1.20388 0.97136 0.90282 1.02951 1.21174 0.97421 1.00685 0.91798 0.88899 1.20606 0.74905 0.82337 0.90548 1.90617 1.51371 1.42744 1.58939 1.46252 1.73324 1.08811 1.09486 1.20366 1.04640 0.88647 0.82745 1.19912 0.89175 0.95449 0.99992 1.22209 0.98732 0.95700 0.92219 1.22023 0.95811 0.92398 0.94659 1.22316 0.84018 1.06055 0.99305 1.27275 0.51589 0.79681 1.06833 1.99964 1.17905 1.94100 1.95342 1.99913 1.31667 1.97511 1.90967 1.99949 1.90822 1.52356 1.68890 1.99930 1.68962 1.53584 1.98931 1.99927 1.88374 1.93072 1.44117 1.21692 1.02397 0.88230 0.99624 0.92521 0.94080 0.86969 0.85795 0.88520 0.89756 0.75148 0.88497 0.88591 0.80071 0.75561 0.78819 0.80566 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 624. 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 -0.73 -47.32 17.28 19.05 0.33 -46.99 16 2 C 0.49 27.46 6.96 71.24 0.50 27.96 16 3 O -0.71 -41.33 15.43 19.05 0.29 -41.04 16 4 C -0.14 -6.13 2.49 -11.40 -0.03 -6.16 16 5 H 0.08 3.58 8.13 -2.39 -0.02 3.56 16 6 C -0.06 -2.41 4.27 29.66 0.13 -2.29 16 7 C -0.16 -5.41 8.95 27.04 0.24 -5.17 16 8 C -0.14 -4.25 8.74 27.04 0.24 -4.01 16 9 C -0.07 -2.09 5.37 29.65 0.16 -1.93 16 10 C -0.09 -3.34 2.27 -11.41 -0.03 -3.37 16 11 H 0.09 3.50 7.64 -2.39 -0.02 3.48 16 12 C 0.53 19.63 5.40 87.65 0.47 20.10 16 13 O -0.56 -21.78 13.87 -3.02 -0.04 -21.82 16 14 N -0.73 -23.44 5.30 -466.79 -2.48 -25.92 16 15 C 0.16 3.68 5.80 85.63 0.50 4.18 16 16 C -0.04 -0.81 5.25 -19.87 -0.10 -0.91 16 17 C -0.07 -0.96 9.70 22.27 0.22 -0.74 16 18 C -0.03 -0.28 10.05 22.27 0.22 -0.05 16 19 C -0.10 -1.42 8.62 22.27 0.19 -1.23 16 20 C 0.35 7.78 4.82 22.27 0.11 7.89 16 21 F -0.07 -2.83 16.66 44.97 0.75 -2.09 16 22 F -0.20 -6.67 15.32 44.97 0.69 -5.98 16 23 F -0.12 -4.18 15.30 44.97 0.69 -3.49 16 24 F -0.22 -7.28 15.30 44.97 0.69 -6.59 16 25 F -0.26 -9.07 15.33 44.97 0.69 -8.38 16 26 C -0.10 -2.04 8.28 22.27 0.18 -1.85 16 27 H 0.06 2.46 8.14 -2.39 -0.02 2.44 16 28 H 0.04 1.92 7.10 -2.38 -0.02 1.90 16 29 H 0.11 3.33 8.06 -2.91 -0.02 3.31 16 30 H 0.12 3.05 8.06 -2.91 -0.02 3.02 16 31 H 0.10 2.47 8.14 -2.39 -0.02 2.45 16 32 H 0.08 2.25 8.11 -2.39 -0.02 2.23 16 33 H 0.41 14.35 7.03 -92.71 -0.65 13.70 16 34 H 0.10 2.04 8.08 -2.39 -0.02 2.02 16 35 H 0.10 2.20 8.09 -2.39 -0.02 2.18 16 36 H 0.18 2.21 8.06 -2.91 -0.02 2.19 16 37 H 0.23 -0.06 8.06 -2.91 -0.02 -0.08 16 38 H 0.19 2.29 7.40 -2.91 -0.02 2.27 16 39 H 0.18 3.62 7.40 -2.91 -0.02 3.60 16 Total: -1.00 -85.30 344.24 3.66 -81.63 By element: Atomic # 1 Polarization: 49.21 SS G_CDS: -0.94 Total: 48.27 kcal Atomic # 6 Polarization: 29.40 SS G_CDS: 3.00 Total: 32.40 kcal Atomic # 7 Polarization: -23.44 SS G_CDS: -2.48 Total: -25.92 kcal Atomic # 8 Polarization: -110.44 SS G_CDS: 0.58 Total: -109.86 kcal Atomic # 9 Polarization: -30.03 SS G_CDS: 3.50 Total: -26.53 kcal Total: -85.30 3.66 -81.63 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. REAL300000721114.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 297.653 kcal (2) G-P(sol) polarization free energy of solvation -85.297 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.356 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.664 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.633 kcal (6) G-S(sol) free energy of system = (1) + (5) 216.020 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.26 seconds