Wall clock time and date at job start Mon Jan 13 2020 18:14:51 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 1.21924 * 1 3 3 O 1.21928 * 119.99404 * 2 1 4 4 C 1.50697 * 120.00438 * 179.72641 * 2 1 3 5 5 C 1.53003 * 109.47063 * 342.84651 * 4 2 1 6 6 C 1.53002 * 115.54701 * 319.15996 * 5 4 2 7 7 C 1.50700 * 109.47245 * 307.01229 * 6 5 4 8 8 O 1.21285 * 119.99968 * 353.80361 * 7 6 5 9 9 N 1.34774 * 119.99987 * 173.80190 * 7 6 5 10 10 C 1.39926 * 120.00073 * 186.31840 * 9 7 6 11 11 C 1.38854 * 120.06736 * 32.96933 * 10 9 7 12 12 C 1.38130 * 119.92634 * 179.97438 * 11 10 9 13 13 C 1.38253 * 120.07320 * 0.02627 * 12 11 10 14 14 C 1.38304 * 120.14233 * 0.02562 * 13 12 11 15 Xx 1.80998 * 119.96732 * 180.02562 * 14 13 12 16 15 F 9.04123 * 115.01293 * 90.03457 * 6 1 2 17 16 F 1.61008 * 89.99826 * 314.99444 * 15 14 13 18 17 F 1.60998 * 90.00430 * 134.99674 * 15 14 13 19 18 F 1.60998 * 90.00247 * 44.99367 * 15 14 13 20 19 F 1.61004 * 90.00009 * 224.99734 * 15 14 13 21 20 C 1.38089 * 120.06721 * 359.67377 * 14 13 12 22 21 C 1.53000 * 117.49771 * 104.86443 * 5 4 2 23 22 C 1.53000 * 117.49721 * 173.48929 * 5 4 2 24 23 H 1.09003 * 109.46935 * 102.84648 * 4 2 1 25 24 H 1.08994 * 109.46903 * 222.84357 * 4 2 1 26 25 H 1.08996 * 109.47306 * 67.01719 * 6 5 4 27 26 H 1.08999 * 109.46830 * 187.01304 * 6 5 4 28 27 H 0.97002 * 120.00073 * 6.32625 * 9 7 6 29 28 H 1.07995 * 120.03588 * 359.97438 * 11 10 9 30 29 H 1.08005 * 119.96077 * 180.02562 * 12 11 10 31 30 H 1.08003 * 119.92890 * 179.97438 * 13 12 11 32 31 H 1.08004 * 120.03610 * 180.02562 * 21 14 13 33 32 H 1.08997 * 117.49717 * 214.97765 * 22 5 4 34 33 H 1.09003 * 117.49760 * 0.02562 * 22 5 4 35 34 H 1.08995 * 117.49796 * 359.97438 * 23 5 4 36 35 H 1.08997 * 117.49705 * 145.02366 * 23 5 4 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 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 0.0062 5 6 1.0342 -2.4339 0.4371 6 6 0.0796 -2.0966 1.5842 7 6 0.8662 -1.5538 2.7493 8 8 2.0786 -1.5515 2.7141 9 7 0.2226 -1.0707 3.8304 10 6 0.9447 -0.4469 4.8538 11 6 2.0880 0.2819 4.5540 12 6 2.7983 0.8970 5.5665 13 6 2.3724 0.7872 6.8772 14 6 1.2347 0.0611 7.1792 15 9 0.1903 -0.2061 10.4249 16 9 2.1938 -0.3781 9.3599 17 9 -0.8316 0.2200 8.4336 18 9 0.9290 1.4980 9.1054 19 9 0.4332 -1.6561 8.6882 20 6 0.5167 -0.5510 6.1710 21 6 0.5260 -3.3835 -0.6496 22 6 1.5692 -3.8653 0.3607 23 1 2.3524 -1.5101 -0.9948 24 1 2.8070 -1.2395 0.7047 25 1 -0.6391 -1.3481 1.2507 26 1 -0.4509 -2.9977 1.8922 27 1 -0.7412 -1.1557 3.8992 28 1 2.4214 0.3677 3.5304 29 1 3.6874 1.4644 5.3339 30 1 2.9298 1.2687 7.6670 31 1 -0.3719 -1.1176 6.4074 32 1 -0.4887 -3.7682 -0.5474 33 1 0.8607 -3.2043 -1.6714 34 1 2.5896 -4.0027 0.0032 35 1 1.2407 -4.5669 1.1275 RHF calculation, no. of doubly occupied orbitals= 62 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674713.mol2 36 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 18:14:51 Heat of formation + Delta-G solvation = 233.195759 kcal Electronic energy + Delta-G solvation = -30411.425932 eV Core-core repulsion = 24998.170682 eV Total energy + Delta-G solvation = -5413.255251 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 326.095 amu Computer time = 20.26 seconds Orbital eigenvalues (eV) -44.32692 -44.18493 -44.12681 -44.03340 -43.47794 -42.17266 -40.62803 -39.44677 -38.03549 -36.20450 -34.73162 -32.58694 -31.94747 -30.18975 -29.27993 -24.48012 -24.28305 -23.20886 -21.82338 -20.85996 -19.72663 -18.84959 -18.16391 -17.80754 -17.13923 -16.55298 -16.31938 -16.00605 -15.70884 -15.51572 -15.23647 -15.22665 -15.09192 -14.94579 -14.80555 -14.70263 -14.45042 -14.22811 -14.11485 -14.10010 -13.98889 -13.85019 -13.64093 -13.59382 -13.55641 -13.35706 -13.24050 -12.73613 -12.24875 -12.22468 -12.06523 -11.96082 -11.84576 -11.42618 -11.34839 -11.11355 -10.83927 -10.48342 -10.16586 -9.99874 -9.82519 -9.29605 -5.20258 -4.74369 -3.24509 -0.73990 -0.56438 1.33380 1.64494 1.96799 2.78097 2.96910 3.12235 3.16399 3.23346 3.45429 3.57455 3.78234 3.85737 4.01562 4.12017 4.18127 4.30400 4.37006 4.59616 4.65345 4.71166 4.79665 4.83623 4.85834 4.96054 5.07162 5.14393 5.19606 5.29159 5.33175 5.41154 6.08660 6.89615 8.14618 8.49620 Molecular weight = 326.10amu Principal moments of inertia in cm(-1) A = 0.021614 B = 0.003385 C = 0.003217 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1295.117833 B = 8269.256272 C = 8701.049075 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.709 6.709 2 C 0.479 3.521 3 O -0.753 6.753 4 C -0.137 4.137 5 C -0.103 4.103 6 C -0.106 4.106 7 C 0.524 3.476 8 O -0.527 6.527 9 N -0.662 5.662 10 C 0.219 3.781 11 C -0.119 4.119 12 C -0.005 4.005 13 C -0.116 4.116 14 C 0.359 3.641 15 F -0.218 7.218 16 F -0.152 7.152 17 F -0.167 7.167 18 F -0.154 7.154 19 F -0.165 7.165 20 C -0.148 4.148 21 C -0.165 4.165 22 C -0.157 4.157 23 H 0.058 0.942 24 H 0.071 0.929 25 H 0.117 0.883 26 H 0.130 0.870 27 H 0.435 0.565 28 H 0.152 0.848 29 H 0.226 0.774 30 H 0.200 0.800 31 H 0.192 0.808 32 H 0.113 0.887 33 H 0.084 0.916 34 H 0.090 0.910 35 H 0.114 0.886 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.581 -6.375 8.506 10.747 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 -0.627 6.627 2 C 0.319 3.681 3 O -0.673 6.673 4 C -0.177 4.177 5 C -0.104 4.104 6 C -0.144 4.144 7 C 0.315 3.685 8 O -0.401 6.401 9 N -0.308 5.308 10 C 0.121 3.879 11 C -0.139 4.139 12 C -0.023 4.023 13 C -0.134 4.134 14 C 0.353 3.647 15 F -0.218 7.218 16 F -0.150 7.150 17 F -0.166 7.166 18 F -0.152 7.152 19 F -0.164 7.164 20 C -0.169 4.169 21 C -0.201 4.201 22 C -0.194 4.194 23 H 0.076 0.924 24 H 0.090 0.910 25 H 0.135 0.865 26 H 0.148 0.852 27 H 0.276 0.724 28 H 0.169 0.831 29 H 0.243 0.757 30 H 0.217 0.783 31 H 0.209 0.791 32 H 0.131 0.869 33 H 0.102 0.898 34 H 0.109 0.891 35 H 0.132 0.868 Dipole moment (debyes) X Y Z Total from point charges 2.198 -6.088 8.303 10.528 hybrid contribution -0.895 -0.076 1.099 1.420 sum 1.304 -6.165 9.402 11.318 Atomic orbital electron populations 1.90433 1.18795 1.91145 1.62328 1.18999 0.86395 0.87790 0.74906 1.90584 1.74833 1.37791 1.64085 1.21900 0.99244 0.96365 1.00163 1.20636 1.00147 0.90685 0.98923 1.21479 0.98632 1.04303 0.90025 1.21425 0.88612 0.75719 0.82769 1.90654 1.15221 1.54663 1.79596 1.43730 1.12470 1.57526 1.17120 1.17289 0.93847 0.93454 0.83277 1.22024 0.94600 0.94146 1.03143 1.21722 0.99979 0.96722 0.83833 1.22154 0.94070 0.99050 0.98121 1.27129 0.93185 1.05781 0.38591 2.00000 1.51717 1.75605 1.94509 1.99920 1.26948 1.90426 1.97725 1.99919 1.46782 1.92382 1.77496 1.99918 1.64443 1.52499 1.98383 1.99919 1.77371 1.56819 1.82263 1.21152 1.06324 1.04201 0.85178 1.23091 1.00031 1.02258 0.94765 1.23119 0.98838 0.95255 1.02137 0.92384 0.91021 0.86485 0.85223 0.72447 0.83086 0.75727 0.78337 0.79120 0.86885 0.89775 0.89106 0.86804 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 483. 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 -0.71 -43.23 14.50 19.04 0.28 -42.96 16 2 C 0.48 28.60 7.20 71.24 0.51 29.11 16 3 O -0.75 -51.63 18.00 19.03 0.34 -51.28 16 4 C -0.14 -6.40 5.15 29.85 0.15 -6.25 16 5 C -0.10 -3.67 1.29 -52.18 -0.07 -3.74 16 6 C -0.11 -3.30 4.99 29.85 0.15 -3.15 16 7 C 0.52 16.30 6.91 87.66 0.61 16.91 16 8 O -0.53 -19.11 11.73 -3.05 -0.04 -19.15 16 9 N -0.66 -15.16 5.34 -303.51 -1.62 -16.79 16 10 C 0.22 4.66 6.28 38.15 0.24 4.90 16 11 C -0.12 -2.58 8.66 22.39 0.19 -2.38 16 12 C -0.01 -0.07 10.04 22.25 0.22 0.16 16 13 C -0.12 -1.69 8.62 22.29 0.19 -1.50 16 14 C 0.36 7.63 4.82 22.25 0.11 7.74 16 15 F -0.22 -8.98 16.66 44.97 0.75 -8.23 16 16 F -0.15 -4.80 15.30 44.97 0.69 -4.11 16 17 F -0.17 -5.57 15.30 44.97 0.69 -4.88 16 18 F -0.15 -4.90 15.31 44.97 0.69 -4.21 16 19 F -0.17 -5.50 15.32 44.97 0.69 -4.81 16 20 C -0.15 -2.82 8.53 22.39 0.19 -2.63 16 21 C -0.16 -4.78 9.90 30.60 0.30 -4.48 16 22 C -0.16 -4.20 9.93 30.60 0.30 -3.89 16 23 H 0.06 2.61 7.96 -2.39 -0.02 2.59 16 24 H 0.07 3.40 6.49 -2.39 -0.02 3.39 16 25 H 0.12 4.44 5.65 -2.39 -0.01 4.43 16 26 H 0.13 2.72 8.08 -2.39 -0.02 2.70 16 27 H 0.44 6.98 8.82 -92.71 -0.82 6.16 16 28 H 0.15 4.47 6.42 -2.91 -0.02 4.45 16 29 H 0.23 1.08 8.06 -2.91 -0.02 1.06 16 30 H 0.20 2.15 7.39 -2.91 -0.02 2.13 16 31 H 0.19 3.17 7.39 -2.91 -0.02 3.15 16 32 H 0.11 2.72 8.14 -2.39 -0.02 2.70 16 33 H 0.08 2.53 8.09 -2.39 -0.02 2.52 16 34 H 0.09 2.41 8.14 -2.39 -0.02 2.39 16 35 H 0.11 2.42 8.14 -2.39 -0.02 2.40 16 Total: -1.00 -90.10 318.54 4.52 -85.57 By element: Atomic # 1 Polarization: 41.09 SS G_CDS: -1.05 Total: 40.05 kcal Atomic # 6 Polarization: 27.69 SS G_CDS: 3.11 Total: 30.80 kcal Atomic # 7 Polarization: -15.16 SS G_CDS: -1.62 Total: -16.79 kcal Atomic # 8 Polarization: -113.98 SS G_CDS: 0.58 Total: -113.39 kcal Atomic # 9 Polarization: -29.74 SS G_CDS: 3.50 Total: -26.24 kcal Total: -90.10 4.52 -85.57 kcal The number of atoms in the molecule is 35 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. REAL300000674713.mol2 36 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 318.768 kcal (2) G-P(sol) polarization free energy of solvation -90.096 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.671 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.525 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -85.572 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.196 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.26 seconds