Wall clock time and date at job start Tue Jan 14 2020 11:53:50 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21583 * 119.99981 * 180.02562 * 16 2 1 18 17 N 1.34776 * 119.99954 * 0.02562 * 16 2 1 19 18 C 1.46501 * 119.99941 * 180.02562 * 18 16 2 20 19 C 1.53779 * 113.61856 * 107.50084 * 19 18 16 21 20 C 1.53775 * 87.08341 * 139.98055 * 20 19 18 22 21 C 1.50700 * 113.61932 * 220.02299 * 21 20 19 23 22 O 1.21917 * 120.00583 * 149.99822 * 22 21 20 24 23 O 1.21925 * 119.99714 * 330.00007 * 22 21 20 25 24 C 1.53781 * 113.61630 * 205.00152 * 19 18 16 26 25 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 27 26 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 28 27 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 29 28 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 30 29 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 31 30 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 32 31 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 34 33 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 35 34 H 0.97000 * 120.00335 * 359.97438 * 18 16 2 36 35 H 1.09000 * 112.84699 * 336.19705 * 19 18 16 37 36 H 1.08999 * 113.61745 * 254.53244 * 20 19 18 38 37 H 1.09003 * 113.60895 * 25.43471 * 20 19 18 39 38 H 1.08999 * 113.61395 * 89.20276 * 21 20 19 40 39 H 1.09000 * 113.61382 * 334.56309 * 25 19 18 41 40 H 1.08999 * 113.61245 * 105.46782 * 25 19 18 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3548 -1.1671 0.0010 17 7 1.4651 -2.3343 0.0005 18 6 2.1976 -3.6031 0.0017 19 6 2.1377 -4.3479 1.3457 20 6 1.9872 -5.6436 0.5314 21 6 0.9987 -6.6162 1.1215 22 8 0.3764 -7.3703 0.3932 23 8 0.8213 -6.6489 2.3273 24 6 1.4002 -4.7754 -0.5939 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3633 -0.8900 0.5139 27 1 -0.3634 0.8900 0.5138 28 1 3.1499 1.1384 -0.5139 29 1 1.6084 2.0284 -0.5139 30 1 0.6226 2.8057 1.5663 31 1 1.0328 3.5163 3.8882 32 1 3.0886 2.8126 5.0461 33 1 4.3222 0.6837 1.5625 34 1 0.4951 -2.3344 0.0005 35 1 3.2054 -3.5102 -0.4030 36 1 3.0653 -4.2956 1.9157 37 1 1.2589 -4.1024 1.9420 38 1 2.9379 -6.1104 0.2739 39 1 0.3198 -4.6468 -0.5279 40 1 1.7325 -5.0681 -1.5899 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 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 REAL300014025678.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:53:50 Heat of formation + Delta-G solvation = 231.401000 kcal Electronic energy + Delta-G solvation = -34762.047039 eV Core-core repulsion = 28972.212813 eV Total energy + Delta-G solvation = -5789.834226 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 47.51 seconds Orbital eigenvalues (eV) -44.40080 -44.26280 -44.20620 -44.11784 -43.54352 -41.76592 -41.01751 -40.20477 -38.30026 -36.69467 -34.90460 -34.69663 -32.97378 -32.35108 -28.55209 -27.50791 -26.62990 -26.01725 -23.90119 -23.02521 -21.54237 -21.20179 -19.71504 -18.95390 -18.24508 -17.79861 -17.01911 -16.94359 -16.73872 -16.43905 -15.87833 -15.69793 -15.52251 -15.25177 -15.14321 -15.00474 -14.93525 -14.80033 -14.77080 -14.72113 -14.20759 -14.19049 -14.12031 -14.03632 -13.93661 -13.91591 -13.63966 -13.61754 -13.49552 -13.39034 -13.32319 -13.17566 -12.86309 -12.68151 -12.30676 -12.27920 -12.16419 -11.95313 -11.47842 -11.42584 -11.32153 -10.71759 -10.60399 -10.40162 -10.29533 -10.18603 -9.63799 -9.46650 -5.27809 -4.82233 -3.02724 -0.64881 -0.46026 1.55042 2.03054 2.09462 2.73135 2.94410 3.01848 3.06132 3.47034 3.54085 3.55021 3.69037 3.70547 3.89038 3.91829 3.96246 4.23738 4.33031 4.42911 4.50098 4.59432 4.64145 4.69870 4.72038 4.76842 4.77352 4.85019 4.93824 4.96176 5.01957 5.07213 5.19488 5.29405 5.47976 5.57654 5.84557 6.91095 7.50820 7.98488 8.33529 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.010720 B = 0.003298 C = 0.002832 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2611.275703 B = 8487.395038 C = 9884.881078 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.064 3.936 2 N -0.624 5.624 3 C 0.168 3.832 4 C -0.051 4.051 5 C -0.058 4.058 6 C -0.032 4.032 7 C -0.114 4.114 8 C 0.313 3.687 9 F -0.224 7.224 10 F -0.153 7.153 11 F -0.165 7.165 12 F -0.163 7.163 13 F -0.166 7.166 14 C -0.114 4.114 15 C 0.696 3.304 16 O -0.630 6.630 17 N -0.721 5.721 18 C 0.163 3.837 19 C -0.122 4.122 20 C -0.183 4.183 21 C 0.481 3.519 22 O -0.737 6.737 23 O -0.738 6.738 24 C -0.100 4.100 25 H 0.078 0.922 26 H 0.059 0.941 27 H 0.122 0.878 28 H 0.082 0.918 29 H 0.170 0.830 30 H 0.228 0.772 31 H 0.234 0.766 32 H 0.184 0.816 33 H 0.147 0.853 34 H 0.409 0.591 35 H 0.112 0.888 36 H 0.054 0.946 37 H 0.068 0.932 38 H 0.097 0.903 39 H 0.078 0.922 40 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.803 36.745 -5.501 37.965 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 -0.077 4.077 2 N -0.360 5.360 3 C 0.045 3.955 4 C -0.053 4.053 5 C -0.075 4.075 6 C -0.049 4.049 7 C -0.131 4.131 8 C 0.309 3.691 9 F -0.224 7.224 10 F -0.152 7.152 11 F -0.163 7.163 12 F -0.162 7.162 13 F -0.165 7.165 14 C -0.133 4.133 15 C 0.397 3.603 16 O -0.511 6.511 17 N -0.376 5.376 18 C 0.056 3.944 19 C -0.162 4.162 20 C -0.204 4.204 21 C 0.321 3.679 22 O -0.656 6.656 23 O -0.656 6.656 24 C -0.138 4.138 25 H 0.096 0.904 26 H 0.078 0.922 27 H 0.140 0.860 28 H 0.100 0.900 29 H 0.188 0.812 30 H 0.244 0.756 31 H 0.250 0.750 32 H 0.201 0.799 33 H 0.164 0.836 34 H 0.248 0.752 35 H 0.130 0.870 36 H 0.073 0.927 37 H 0.086 0.914 38 H 0.115 0.885 39 H 0.097 0.903 40 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges -7.262 36.491 -5.407 37.597 hybrid contribution 1.853 -1.576 1.147 2.690 sum -5.408 34.915 -4.260 35.587 Atomic orbital electron populations 1.22197 0.76354 1.05189 1.03965 1.47113 1.08157 1.03108 1.77592 1.20692 1.00247 0.85379 0.89163 1.20969 0.88482 0.97279 0.98542 1.22444 0.99493 0.91600 0.93989 1.22257 0.90718 0.97754 0.94130 1.22398 0.89499 0.95977 1.05232 1.28000 0.54586 1.02448 0.84099 2.00000 1.96037 1.81738 1.44575 1.99916 1.89421 1.55225 1.70656 1.99927 1.98903 1.70421 1.47096 1.99916 1.73887 1.90532 1.51857 1.99923 1.95528 1.96750 1.24292 1.21954 1.00006 1.01289 0.90026 1.16260 0.85048 0.81612 0.77370 1.90911 1.13627 1.86887 1.59657 1.45161 1.10262 1.03785 1.78384 1.22129 0.96788 0.80511 0.94953 1.23130 1.01118 0.94650 0.97275 1.23188 1.00760 0.96736 0.99687 1.19013 0.81621 0.81903 0.85401 1.90556 1.57936 1.50446 1.66649 1.90569 1.75111 1.78160 1.21768 1.22930 0.99833 0.93117 0.97964 0.90359 0.92234 0.86012 0.89952 0.81224 0.75564 0.74989 0.79917 0.83581 0.75227 0.86978 0.92679 0.91383 0.88496 0.90306 0.89307 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 824. 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 0.15 10.20 127.77 1.30 1.45 16 2 N -0.62 -6.87 2.86 -869.32 -2.48 -9.35 16 3 C 0.17 0.84 5.53 85.63 0.47 1.31 16 4 C -0.05 -0.29 5.46 -19.87 -0.11 -0.40 16 5 C -0.06 0.30 9.70 22.27 0.22 0.52 16 6 C -0.03 0.13 10.05 22.27 0.22 0.36 16 7 C -0.11 -0.94 8.62 22.27 0.19 -0.75 16 8 C 0.31 6.34 4.82 22.27 0.11 6.44 16 9 F -0.22 -10.43 16.66 44.97 0.75 -9.68 16 10 F -0.15 -5.03 15.31 44.97 0.69 -4.34 16 11 F -0.16 -7.06 15.31 44.97 0.69 -6.37 16 12 F -0.16 -5.89 15.32 44.97 0.69 -5.20 16 13 F -0.17 -6.30 15.31 44.97 0.69 -5.61 16 14 C -0.11 -2.05 8.28 22.27 0.18 -1.86 16 15 C 0.70 16.99 8.28 179.06 1.48 18.47 16 16 O -0.63 -21.19 15.05 -3.98 -0.06 -21.25 16 17 N -0.72 -18.69 5.22 -455.30 -2.38 -21.07 16 18 C 0.16 5.61 4.24 45.52 0.19 5.80 16 19 C -0.12 -5.39 7.10 31.12 0.22 -5.17 16 20 C -0.18 -9.17 4.23 -11.02 -0.05 -9.22 16 21 C 0.48 32.29 7.47 71.24 0.53 32.83 16 22 O -0.74 -53.74 17.88 19.06 0.34 -53.40 16 23 O -0.74 -54.60 17.41 19.04 0.33 -54.27 16 24 C -0.10 -3.85 7.29 31.12 0.23 -3.63 16 25 H 0.08 0.02 8.14 -2.39 -0.02 0.00 16 26 H 0.06 0.36 6.36 -2.38 -0.02 0.34 16 27 H 0.12 -0.85 8.06 -2.39 -0.02 -0.87 16 28 H 0.08 0.92 7.36 -2.39 -0.02 0.91 16 29 H 0.17 -1.17 8.02 -2.39 -0.02 -1.19 16 30 H 0.23 -3.76 8.05 -2.91 -0.02 -3.78 16 31 H 0.23 -3.32 8.06 -2.91 -0.02 -3.34 16 32 H 0.18 1.37 7.40 -2.91 -0.02 1.35 16 33 H 0.15 3.89 6.92 -2.91 -0.02 3.87 16 34 H 0.41 8.39 6.46 -92.71 -0.60 7.79 16 35 H 0.11 3.95 7.46 -2.39 -0.02 3.94 16 36 H 0.05 2.45 8.14 -2.39 -0.02 2.43 16 37 H 0.07 3.16 7.97 -2.39 -0.02 3.14 16 38 H 0.10 4.61 8.14 -2.39 -0.02 4.59 16 39 H 0.08 3.05 8.07 -2.39 -0.02 3.03 16 40 H 0.09 3.05 8.14 -2.39 -0.02 3.03 16 Total: -1.00 -122.75 360.36 3.56 -119.18 By element: Atomic # 1 Polarization: 26.12 SS G_CDS: -0.89 Total: 25.23 kcal Atomic # 6 Polarization: 40.95 SS G_CDS: 5.20 Total: 46.15 kcal Atomic # 7 Polarization: -25.56 SS G_CDS: -4.86 Total: -30.42 kcal Atomic # 8 Polarization: -129.53 SS G_CDS: 0.61 Total: -128.92 kcal Atomic # 9 Polarization: -34.72 SS G_CDS: 3.50 Total: -31.22 kcal Total: -122.75 3.56 -119.18 kcal The number of atoms in the molecule is 40 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. REAL300014025678.mol2 41 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 350.583 kcal (2) G-P(sol) polarization free energy of solvation -122.745 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.838 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.563 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.182 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.401 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 47.52 seconds