Wall clock time and date at job start Wed Jan 15 2020 11:12:03 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 1.46896 * 1 3 3 C 1.46898 * 111.00284 * 2 1 4 4 C 1.50700 * 109.47173 * 293.95658 * 3 2 1 5 5 C 1.38212 * 119.99422 * 270.27197 * 4 3 2 6 6 C 1.38256 * 119.99516 * 180.02562 * 5 4 3 7 7 C 1.38216 * 120.00116 * 359.97316 * 6 5 4 8 8 C 1.38253 * 119.99841 * 359.97438 * 7 6 5 9 Xx 1.81003 * 119.99900 * 179.97438 * 8 7 6 10 9 F 7.25782 * 53.94320 * 330.78482 * 2 1 3 11 10 F 1.61000 * 90.00138 * 314.99975 * 9 8 7 12 11 F 1.60997 * 89.99985 * 135.00292 * 9 8 7 13 12 F 1.61002 * 90.00193 * 45.00139 * 9 8 7 14 13 F 1.60996 * 90.00268 * 225.00187 * 9 8 7 15 14 C 1.38208 * 120.00254 * 359.81751 * 8 7 6 16 15 C 1.46910 * 111.00254 * 123.95890 * 2 1 3 17 16 C 1.50694 * 109.47396 * 75.58561 * 16 2 1 18 17 C 1.37753 * 119.93428 * 254.50901 * 17 16 2 19 18 C 1.39831 * 119.86575 * 179.97438 * 18 17 16 20 19 C 1.47389 * 120.13206 * 180.02562 * 19 18 17 21 20 O 1.22312 * 120.00011 * 0.02562 * 20 19 18 22 21 O 1.22313 * 120.00162 * 179.97438 * 20 19 18 23 22 C 1.39791 * 119.73680 * 359.97438 * 19 18 17 24 23 C 1.37800 * 119.86225 * 0.02562 * 23 19 18 25 24 C 1.38671 * 120.13489 * 359.74042 * 24 23 19 26 25 F 1.35104 * 119.87013 * 180.02562 * 25 24 23 27 26 H 1.08994 * 109.46938 * 65.97869 * 1 2 3 28 27 H 1.09005 * 109.47307 * 185.98533 * 1 2 3 29 28 H 1.09003 * 109.47051 * 305.98360 * 1 2 3 30 29 H 1.08999 * 109.46855 * 53.95902 * 3 2 1 31 30 H 1.08999 * 109.47132 * 173.95590 * 3 2 1 32 31 H 1.08001 * 120.00864 * 359.97438 * 5 4 3 33 32 H 1.07995 * 120.00242 * 179.97438 * 6 5 4 34 33 H 1.08007 * 120.00152 * 179.97438 * 7 6 5 35 34 H 1.08002 * 120.00183 * 180.02562 * 15 8 7 36 35 H 1.08998 * 109.47294 * 195.59046 * 16 2 1 37 36 H 1.09006 * 109.46500 * 315.59147 * 16 2 1 38 37 H 1.07999 * 120.07132 * 359.95013 * 18 17 16 39 38 H 1.07994 * 120.06510 * 179.97438 * 23 19 18 40 39 H 1.08005 * 119.93086 * 179.97438 * 24 23 19 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 1.4690 0.0000 0.0000 3 6 1.9955 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4911 1.9602 -2.3815 6 6 2.1625 2.5805 -3.5725 7 6 0.9795 3.2872 -3.6803 8 6 0.1246 3.3732 -2.5971 9 9 -2.8029 5.1211 -2.8639 10 9 -0.6406 5.4982 -3.4731 11 9 -2.2079 3.1003 -2.0027 12 9 -1.7071 3.6091 -4.1648 13 9 -1.1415 4.9893 -1.3112 14 6 0.4511 2.7495 -1.4078 15 6 1.9955 -0.7661 1.1376 16 6 1.8454 -2.2402 0.8631 17 6 0.8692 -2.9643 1.5115 18 6 0.7308 -4.3319 1.2553 19 6 -0.3120 -5.1121 1.9453 20 8 -1.0588 -4.5633 2.7435 21 8 -0.4312 -6.3082 1.7191 22 6 1.5848 -4.9560 0.3413 23 6 2.5575 -4.2212 -0.3010 24 6 2.6867 -2.8642 -0.0464 25 9 3.6419 -2.1487 -0.6797 26 1 -0.3633 0.4183 -0.9386 27 1 -0.3634 -1.0221 0.1072 28 1 -0.3633 0.6038 0.8316 29 1 1.5612 1.9272 0.8310 30 1 3.0797 1.3443 0.1082 31 1 3.4157 1.4083 -2.2973 32 1 2.8300 2.5130 -4.4188 33 1 0.7229 3.7722 -4.6106 34 1 -0.2169 2.8163 -0.5618 35 1 3.0498 -0.5284 1.2790 36 1 1.4403 -0.5060 2.0388 37 1 0.2123 -2.4767 2.2166 38 1 1.4829 -6.0121 0.1398 39 1 3.2182 -4.7023 -1.0071 RHF calculation, no. of doubly occupied orbitals= 69 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=WATER REAL300010613840.mol2 40 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 11:12:03 Heat of formation + Delta-G solvation = 223.128852 kcal Electronic energy + Delta-G solvation = -35101.000601 eV Core-core repulsion = 29124.547133 eV Total energy + Delta-G solvation = -5976.453468 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.102 amu Computer time = 14.24 seconds Orbital eigenvalues (eV) -49.74313 -44.34969 -44.23309 -44.12835 -44.05759 -43.54384 -41.28347 -40.55942 -39.07633 -37.91142 -35.05381 -33.88851 -32.39190 -32.11472 -31.36884 -28.52802 -27.62563 -24.68465 -24.13671 -23.87723 -22.76753 -21.89922 -20.20472 -18.47645 -18.13179 -17.49498 -17.23405 -17.17679 -16.95928 -16.29221 -16.23335 -15.78370 -15.65348 -15.49260 -15.44238 -15.12226 -15.11666 -14.98430 -14.94979 -14.71379 -14.42371 -14.24689 -14.13463 -14.10307 -14.08952 -13.93747 -13.85079 -13.79289 -13.67245 -13.63820 -13.58055 -13.24009 -13.02526 -12.98343 -12.67811 -12.49737 -12.47454 -12.23173 -11.87581 -11.84869 -11.43888 -10.67721 -10.57857 -10.48165 -10.36813 -9.95980 -9.87806 -9.49753 -9.43280 -5.23274 -4.78678 -3.04384 -0.59557 -0.41862 -0.00377 0.27687 1.96523 2.34466 2.75261 2.95239 3.11664 3.26389 3.47055 3.54223 3.57295 3.68243 3.73555 3.80550 3.96418 3.99305 4.22523 4.29034 4.31090 4.37639 4.41890 4.46222 4.57856 4.60941 4.70386 4.74540 4.85828 4.97469 5.01372 5.04389 5.06311 5.15267 5.21468 5.27983 5.63938 5.83112 5.92250 6.00222 7.83503 8.19589 Molecular weight = 366.10amu Principal moments of inertia in cm(-1) A = 0.013235 B = 0.002566 C = 0.002331 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2115.074172 B =10910.475113 C =12007.292386 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.014 3.986 2 N -0.532 5.532 3 C 0.088 3.912 4 C -0.018 4.018 5 C -0.061 4.061 6 C -0.034 4.034 7 C -0.116 4.116 8 C 0.324 3.676 9 F -0.218 7.218 10 F -0.156 7.156 11 F -0.169 7.169 12 F -0.160 7.160 13 F -0.167 7.167 14 C -0.123 4.123 15 C 0.104 3.896 16 C -0.121 4.121 17 C -0.052 4.052 18 C -0.189 4.189 19 C 0.500 3.500 20 O -0.728 6.728 21 O -0.728 6.728 22 C -0.062 4.062 23 C -0.158 4.158 24 C 0.138 3.862 25 F -0.118 7.118 26 H 0.072 0.928 27 H 0.047 0.953 28 H 0.039 0.961 29 H 0.067 0.933 30 H 0.142 0.858 31 H 0.205 0.795 32 H 0.227 0.773 33 H 0.189 0.811 34 H 0.167 0.833 35 H 0.122 0.878 36 H 0.056 0.944 37 H 0.117 0.883 38 H 0.123 0.877 39 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.963 21.085 -13.939 32.838 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 -0.134 4.134 2 N -0.256 5.256 3 C -0.039 4.039 4 C -0.019 4.019 5 C -0.079 4.079 6 C -0.050 4.050 7 C -0.133 4.133 8 C 0.320 3.680 9 F -0.218 7.218 10 F -0.155 7.155 11 F -0.168 7.168 12 F -0.159 7.159 13 F -0.166 7.166 14 C -0.141 4.141 15 C -0.022 4.022 16 C -0.122 4.122 17 C -0.071 4.071 18 C -0.192 4.192 19 C 0.340 3.660 20 O -0.647 6.647 21 O -0.647 6.647 22 C -0.080 4.080 23 C -0.176 4.176 24 C 0.118 3.882 25 F -0.096 7.096 26 H 0.091 0.909 27 H 0.066 0.934 28 H 0.058 0.942 29 H 0.085 0.915 30 H 0.160 0.840 31 H 0.222 0.778 32 H 0.243 0.757 33 H 0.206 0.794 34 H 0.185 0.815 35 H 0.140 0.860 36 H 0.074 0.926 37 H 0.135 0.865 38 H 0.141 0.859 39 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 20.907 20.658 -14.171 32.630 hybrid contribution -2.629 0.796 0.885 2.886 sum 18.278 21.454 -13.286 31.159 Atomic orbital electron populations 1.22514 0.87833 1.01656 1.01424 1.61939 1.07509 1.13061 1.43088 1.21446 1.03884 0.86802 0.91732 1.20106 0.88175 0.94518 0.99085 1.22269 1.01056 0.94550 0.90008 1.22129 0.90185 0.91698 1.01031 1.22395 0.90355 1.01082 0.99474 1.27830 0.50718 0.91191 0.98256 2.00000 1.84752 1.44014 1.93003 1.99920 1.59623 1.56911 1.99060 1.99922 1.92090 1.25174 1.99585 1.99921 1.96586 1.41258 1.78138 1.99919 1.70605 1.70790 1.75306 1.21926 0.98187 0.96625 0.97328 1.20968 1.02848 0.86603 0.91806 1.19775 0.96466 0.97461 0.98525 1.21071 0.96062 0.92285 0.97644 1.21908 1.00178 0.96404 1.00671 1.17488 0.82486 0.85520 0.80477 1.90657 1.52384 1.76550 1.45062 1.90658 1.79001 1.21297 1.73735 1.21232 0.92951 1.00349 0.93507 1.21256 1.00558 0.92740 1.03076 1.17389 0.88334 0.89048 0.93436 1.91476 1.60589 1.77715 1.79825 0.90947 0.93429 0.94218 0.91469 0.83980 0.77783 0.75673 0.79424 0.81534 0.86045 0.92558 0.86477 0.85927 0.81424 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 218. 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 0.01 0.29 8.85 127.69 1.13 1.42 16 2 N -0.53 -7.89 4.67 -931.65 -4.35 -12.25 16 3 C 0.09 0.51 5.10 85.56 0.44 0.95 16 4 C -0.02 -0.10 4.88 -19.87 -0.10 -0.19 16 5 C -0.06 0.09 9.70 22.27 0.22 0.30 16 6 C -0.03 0.09 10.05 22.27 0.22 0.31 16 7 C -0.12 -0.74 8.62 22.27 0.19 -0.55 16 8 C 0.32 5.05 4.82 22.27 0.11 5.16 16 9 F -0.22 -8.91 16.66 44.97 0.75 -8.16 16 10 F -0.16 -4.52 15.32 44.97 0.69 -3.84 16 11 F -0.17 -5.70 15.30 44.97 0.69 -5.01 16 12 F -0.16 -4.93 15.31 44.97 0.69 -4.24 16 13 F -0.17 -5.27 15.32 44.97 0.69 -4.58 16 14 C -0.12 -1.47 6.69 22.27 0.15 -1.32 16 15 C 0.10 1.88 4.81 85.55 0.41 2.30 16 16 C -0.12 -3.44 4.81 -19.87 -0.10 -3.54 16 17 C -0.05 -2.09 8.55 22.54 0.19 -1.90 16 18 C -0.19 -9.53 5.87 -20.11 -0.12 -9.65 16 19 C 0.50 33.51 8.00 70.23 0.56 34.07 16 20 O -0.73 -52.73 17.24 17.74 0.31 -52.42 16 21 O -0.73 -52.91 17.24 17.73 0.31 -52.60 16 22 C -0.06 -2.55 9.59 22.54 0.22 -2.34 16 23 C -0.16 -4.68 10.01 22.27 0.22 -4.45 16 24 C 0.14 3.64 7.26 22.49 0.16 3.81 16 25 F -0.12 -2.34 16.75 44.97 0.75 -1.58 16 26 H 0.07 1.39 6.56 -2.39 -0.02 1.38 16 27 H 0.05 1.33 6.89 -2.38 -0.02 1.31 16 28 H 0.04 0.75 8.06 -2.39 -0.02 0.73 16 29 H 0.07 0.38 8.00 -2.39 -0.02 0.36 16 30 H 0.14 -0.08 7.77 -2.39 -0.02 -0.10 16 31 H 0.21 -1.54 8.06 -2.91 -0.02 -1.56 16 32 H 0.23 -2.60 8.06 -2.91 -0.02 -2.62 16 33 H 0.19 1.00 7.40 -2.91 -0.02 0.98 16 34 H 0.17 2.43 7.38 -2.91 -0.02 2.41 16 35 H 0.12 1.40 7.69 -2.39 -0.02 1.38 16 36 H 0.06 1.06 7.80 -2.38 -0.02 1.04 16 37 H 0.12 5.03 7.58 -2.91 -0.02 5.01 16 38 H 0.12 5.29 7.64 -2.91 -0.02 5.27 16 39 H 0.17 3.64 8.06 -2.91 -0.02 3.62 16 Total: -1.00 -105.23 358.38 4.14 -101.09 By element: Atomic # 1 Polarization: 19.50 SS G_CDS: -0.28 Total: 19.21 kcal Atomic # 6 Polarization: 20.47 SS G_CDS: 3.91 Total: 24.38 kcal Atomic # 7 Polarization: -7.89 SS G_CDS: -4.35 Total: -12.25 kcal Atomic # 8 Polarization: -105.64 SS G_CDS: 0.61 Total: -105.02 kcal Atomic # 9 Polarization: -31.67 SS G_CDS: 4.26 Total: -27.41 kcal Total: -105.23 4.14 -101.09 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. REAL300010613840.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 324.219 kcal (2) G-P(sol) polarization free energy of solvation -105.234 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.985 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.143 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.091 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.129 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.25 seconds