Wall clock time and date at job start Mon Jan 13 2020 19:54:36 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 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 H 1.09003 * 115.55043 * 325.58438 * 18 16 2 20 19 C 1.53003 * 117.49739 * 111.25291 * 18 16 2 21 20 H 1.08997 * 117.49460 * 214.97926 * 20 18 16 22 21 C 1.50694 * 117.49989 * 359.97438 * 20 18 16 23 22 O 1.21925 * 120.00224 * 308.61131 * 22 20 18 24 23 O 1.21919 * 119.99693 * 128.60714 * 22 20 18 25 24 C 1.52995 * 117.50098 * 179.91284 * 18 16 2 26 25 C 1.52999 * 117.50547 * 359.97438 * 25 18 16 27 26 C 1.53000 * 117.50401 * 145.01440 * 25 18 16 28 27 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 29 28 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 30 29 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 31 30 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 32 31 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 33 32 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 34 33 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 35 34 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 36 35 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 37 36 H 1.09002 * 109.47312 * 300.00367 * 26 25 18 38 37 H 1.09005 * 109.46869 * 59.99781 * 26 25 18 39 38 H 1.08997 * 109.47572 * 180.02562 * 26 25 18 40 39 H 1.09005 * 109.47214 * 179.97438 * 27 25 18 41 40 H 1.08997 * 109.47356 * 299.99683 * 27 25 18 42 41 H 1.09000 * 109.46816 * 60.00154 * 27 25 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 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 1 0.4476 -2.4737 0.5560 19 6 1.4589 -3.3303 -1.2641 20 1 0.5694 -3.8965 -1.5404 21 6 2.2785 -2.8054 -2.4146 22 8 2.0950 -1.6728 -2.8271 23 8 3.1252 -3.5132 -2.9327 24 6 2.2076 -3.7626 -0.0009 25 6 3.7318 -3.6293 -0.0029 26 6 1.6503 -4.9564 0.7771 27 1 -0.3633 -0.0001 -1.0277 28 1 -0.3633 -0.8900 0.5139 29 1 -0.3634 0.8900 0.5138 30 1 3.1499 1.1384 -0.5139 31 1 1.6084 2.0284 -0.5139 32 1 0.6226 2.8057 1.5663 33 1 1.0328 3.5163 3.8882 34 1 3.0886 2.8126 5.0461 35 1 4.3222 0.6837 1.5625 36 1 4.0478 -3.0855 -0.8931 37 1 4.0501 -3.0860 0.8869 38 1 4.1833 -4.6214 -0.0042 39 1 2.3352 -5.7997 0.6883 40 1 1.5403 -4.6863 1.8273 41 1 0.6782 -5.2338 0.3694 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947790.mol2 42 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 19:54:36 Heat of formation + Delta-G solvation = 230.435472 kcal Electronic energy + Delta-G solvation = -35831.172462 eV Core-core repulsion = 30106.722278 eV Total energy + Delta-G solvation = -5724.450184 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 46.83 seconds Orbital eigenvalues (eV) -44.40019 -44.25830 -44.20653 -44.11259 -43.54393 -41.81392 -41.03202 -39.44137 -37.69880 -36.60128 -34.80036 -33.51409 -32.40387 -30.53676 -28.68244 -28.37440 -27.25896 -25.28890 -23.88542 -23.01177 -21.67031 -19.54951 -19.31524 -18.31223 -18.02396 -17.11431 -17.06225 -16.75143 -16.18543 -15.95715 -15.73140 -15.41519 -15.25347 -15.20855 -14.99232 -14.84509 -14.80201 -14.58056 -14.44908 -14.20912 -14.18711 -14.13668 -14.01233 -13.94117 -13.91086 -13.80178 -13.77376 -13.63851 -13.60599 -13.40632 -13.29651 -13.15832 -13.00091 -12.75712 -12.64478 -12.31444 -12.26018 -11.95131 -11.41453 -11.09412 -10.88715 -10.73711 -10.67707 -10.39322 -10.25199 -10.13165 -9.68083 -9.47834 -5.27392 -4.81964 -3.06240 -0.66457 -0.47940 1.57337 1.79447 2.25334 2.68884 2.82219 2.99089 3.09634 3.41769 3.51534 3.63305 3.69035 3.77012 3.88046 3.95033 3.99220 4.18078 4.23008 4.40506 4.42242 4.56552 4.58844 4.66310 4.66718 4.74928 4.77486 4.84366 4.89990 4.97081 5.00659 5.06574 5.09480 5.11543 5.18899 5.24568 5.55646 5.63716 6.37761 7.30430 8.10044 8.43854 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.012435 B = 0.003948 C = 0.003474 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2251.214063 B = 7089.663233 C = 8057.690049 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.071 3.929 2 N -0.608 5.608 3 C 0.150 3.850 4 C -0.044 4.044 5 C -0.057 4.057 6 C -0.022 4.022 7 C -0.106 4.106 8 C 0.320 3.680 9 F -0.223 7.223 10 F -0.153 7.153 11 F -0.164 7.164 12 F -0.154 7.154 13 F -0.175 7.175 14 C -0.120 4.120 15 C 0.545 3.455 16 O -0.575 6.575 17 C -0.159 4.159 18 H 0.166 0.834 19 C -0.190 4.190 20 H 0.130 0.870 21 C 0.504 3.496 22 O -0.721 6.721 23 O -0.738 6.738 24 C -0.091 4.091 25 C -0.093 4.093 26 C -0.101 4.101 27 H 0.047 0.953 28 H 0.082 0.918 29 H 0.127 0.873 30 H 0.054 0.946 31 H 0.156 0.844 32 H 0.225 0.775 33 H 0.244 0.756 34 H 0.193 0.807 35 H 0.135 0.865 36 H 0.025 0.975 37 H 0.049 0.951 38 H 0.048 0.952 39 H 0.062 0.938 40 H 0.082 0.918 41 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.617 16.471 16.663 29.926 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 -0.069 4.069 2 N -0.339 5.339 3 C 0.028 3.972 4 C -0.046 4.046 5 C -0.074 4.074 6 C -0.038 4.038 7 C -0.123 4.123 8 C 0.316 3.684 9 F -0.223 7.223 10 F -0.152 7.152 11 F -0.163 7.163 12 F -0.153 7.153 13 F -0.174 7.174 14 C -0.138 4.138 15 C 0.335 3.665 16 O -0.454 6.454 17 C -0.179 4.179 18 H 0.184 0.816 19 C -0.211 4.211 20 H 0.147 0.853 21 C 0.343 3.657 22 O -0.639 6.639 23 O -0.656 6.656 24 C -0.091 4.091 25 C -0.150 4.150 26 C -0.158 4.158 27 H 0.066 0.934 28 H 0.100 0.900 29 H 0.145 0.855 30 H 0.073 0.927 31 H 0.174 0.826 32 H 0.241 0.759 33 H 0.260 0.740 34 H 0.210 0.790 35 H 0.152 0.848 36 H 0.044 0.956 37 H 0.068 0.932 38 H 0.067 0.933 39 H 0.081 0.919 40 H 0.101 0.899 41 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges -17.815 16.618 16.298 29.311 hybrid contribution 2.393 -1.168 -0.034 2.663 sum -15.422 15.450 16.263 27.222 Atomic orbital electron populations 1.22186 0.76155 1.05845 1.02745 1.47718 1.08830 1.03857 1.73543 1.20550 0.99397 0.86902 0.90379 1.20691 0.89116 0.97549 0.97200 1.22392 0.99191 0.91449 0.94397 1.22309 0.90845 0.97293 0.93393 1.22465 0.89016 0.95413 1.05418 1.27915 0.54045 1.02445 0.83997 1.99999 1.97212 1.82936 1.42144 1.99915 1.89991 1.55395 1.69878 1.99928 1.98843 1.71027 1.46514 1.99915 1.75022 1.90596 1.49719 1.99925 1.95858 1.96982 1.24648 1.21803 0.99784 1.01690 0.90571 1.19984 0.86954 0.85972 0.73575 1.90657 1.16296 1.87597 1.50894 1.22505 1.02734 0.89600 1.03080 0.81641 1.23583 1.03132 1.03200 0.91161 0.85251 1.18223 0.80920 0.84200 0.82392 1.90540 1.76643 1.25893 1.70837 1.90579 1.43316 1.65332 1.66405 1.21644 0.93562 0.95489 0.98433 1.21166 0.93882 0.99427 1.00516 1.21359 1.01116 0.93753 0.99532 0.93412 0.89989 0.85515 0.92705 0.82639 0.75883 0.73997 0.78978 0.84767 0.95565 0.93176 0.93337 0.91911 0.89899 0.90311 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 792. 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 0.07 1.11 10.27 127.77 1.31 2.43 16 2 N -0.61 -16.75 2.86 -851.13 -2.43 -19.18 16 3 C 0.15 3.23 5.53 85.63 0.47 3.70 16 4 C -0.04 -0.65 5.46 -19.87 -0.11 -0.76 16 5 C -0.06 -0.03 9.70 22.27 0.22 0.19 16 6 C -0.02 0.04 10.05 22.27 0.22 0.27 16 7 C -0.11 -1.02 8.62 22.27 0.19 -0.83 16 8 C 0.32 7.53 4.82 22.27 0.11 7.64 16 9 F -0.22 -10.66 16.66 44.97 0.75 -9.91 16 10 F -0.15 -5.27 15.31 44.97 0.69 -4.58 16 11 F -0.16 -7.36 15.31 44.97 0.69 -6.67 16 12 F -0.15 -5.41 15.32 44.97 0.69 -4.72 16 13 F -0.18 -7.53 15.31 44.97 0.69 -6.84 16 14 C -0.12 -3.01 8.28 22.27 0.18 -2.83 16 15 C 0.55 22.41 5.76 87.66 0.51 22.91 16 16 O -0.58 -29.55 12.07 -3.04 -0.04 -29.58 16 17 C -0.16 -6.03 5.00 -11.54 -0.06 -6.09 16 18 H 0.17 4.28 6.44 -2.39 -0.02 4.27 16 19 C -0.19 -9.20 5.86 -11.52 -0.07 -9.27 16 20 H 0.13 5.41 8.05 -2.39 -0.02 5.39 16 21 C 0.50 33.42 5.64 71.23 0.40 33.82 16 22 O -0.72 -50.64 16.93 19.04 0.32 -50.32 16 23 O -0.74 -55.53 16.83 19.06 0.32 -55.21 16 24 C -0.09 -3.83 2.70 -52.16 -0.14 -3.97 16 25 C -0.09 -4.69 7.77 71.98 0.56 -4.13 16 26 C -0.10 -2.98 9.85 71.98 0.71 -2.28 16 27 H 0.05 0.94 8.14 -2.39 -0.02 0.92 16 28 H 0.08 1.13 6.00 -2.38 -0.01 1.12 16 29 H 0.13 0.33 8.06 -2.39 -0.02 0.31 16 30 H 0.05 1.78 7.37 -2.39 -0.02 1.76 16 31 H 0.16 1.68 8.02 -2.39 -0.02 1.66 16 32 H 0.22 -2.25 8.05 -2.91 -0.02 -2.27 16 33 H 0.24 -3.31 8.06 -2.91 -0.02 -3.33 16 34 H 0.19 1.36 7.40 -2.91 -0.02 1.34 16 35 H 0.13 4.89 6.93 -2.91 -0.02 4.87 16 36 H 0.03 1.61 4.86 -2.39 -0.01 1.60 16 37 H 0.05 2.46 7.25 -2.38 -0.02 2.45 16 38 H 0.05 2.25 7.92 -2.39 -0.02 2.24 16 39 H 0.06 1.85 7.92 -2.38 -0.02 1.83 16 40 H 0.08 2.01 8.14 -2.39 -0.02 1.99 16 41 H 0.08 1.96 7.90 -2.39 -0.02 1.94 16 Total: -1.00 -124.02 358.43 5.87 -118.15 By element: Atomic # 1 Polarization: 28.39 SS G_CDS: -0.32 Total: 28.07 kcal Atomic # 6 Polarization: 36.29 SS G_CDS: 4.51 Total: 40.80 kcal Atomic # 7 Polarization: -16.75 SS G_CDS: -2.43 Total: -19.18 kcal Atomic # 8 Polarization: -135.72 SS G_CDS: 0.61 Total: -135.11 kcal Atomic # 9 Polarization: -36.23 SS G_CDS: 3.50 Total: -32.73 kcal Total: -124.02 5.87 -118.15 kcal The number of atoms in the molecule is 41 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. REAL300005947790.mol2 42 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 348.583 kcal (2) G-P(sol) polarization free energy of solvation -124.017 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 224.565 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.870 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.147 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.435 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 46.83 seconds