Wall clock time and date at job start Mon Jan 13 2020 19:13:31 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 C 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 C 1.53001 * 109.47049 * 185.00237 * 3 2 1 5 5 C 1.53002 * 109.46964 * 180.02562 * 4 3 2 6 6 N 1.46500 * 109.47295 * 305.00389 * 3 2 1 7 7 C 1.34779 * 119.99805 * 299.99756 * 6 3 2 8 8 O 1.21555 * 119.99804 * 0.02562 * 7 6 3 9 9 C 1.47843 * 119.99959 * 179.97438 * 7 6 3 10 10 C 1.39585 * 120.14372 * 0.28537 * 9 7 6 11 11 C 1.37958 * 119.85002 * 179.97438 * 10 9 7 12 12 C 1.38357 * 120.14713 * 0.02562 * 11 10 9 13 Xx 1.81000 * 119.85283 * 179.97438 * 12 11 10 14 13 F 9.87573 * 87.51622 * 122.59512 * 3 1 2 15 14 F 1.60999 * 89.99878 * 135.00331 * 13 12 11 16 15 F 1.60999 * 90.00122 * 315.00331 * 13 12 11 17 16 F 1.61002 * 90.00278 * 225.00482 * 13 12 11 18 17 F 1.61002 * 89.99722 * 45.00482 * 13 12 11 19 18 C 1.38360 * 120.29425 * 359.96537 * 12 11 10 20 19 C 1.37963 * 120.14213 * 359.77229 * 19 12 11 21 20 C 1.50698 * 109.46933 * 65.00194 * 3 2 1 22 21 N 1.32108 * 126.53759 * 5.31527 * 21 3 2 23 22 N 1.28939 * 107.64363 * 179.97438 * 22 21 3 24 23 N 1.28790 * 108.89152 * 359.97438 * 23 22 21 25 24 N 1.28935 * 108.89304 * 359.75701 * 24 23 22 26 25 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 27 26 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 28 27 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 29 28 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 30 29 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 31 30 H 1.08998 * 109.47250 * 300.00119 * 4 3 2 32 31 H 1.08998 * 109.47252 * 60.00195 * 4 3 2 33 32 H 1.08998 * 109.47254 * 59.99857 * 5 4 3 34 33 H 1.09000 * 109.46791 * 179.97438 * 5 4 3 35 34 H 1.09002 * 109.46615 * 299.99612 * 5 4 3 36 35 H 0.96996 * 119.99979 * 119.99663 * 6 3 2 37 36 H 1.07997 * 120.07030 * 359.95088 * 10 9 7 38 37 H 1.07999 * 119.92250 * 179.97438 * 11 10 9 39 38 H 1.07996 * 119.92847 * 180.02562 * 19 12 11 40 39 H 1.08004 * 120.07158 * 180.02562 * 20 19 12 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 3.5649 1.4443 -0.1258 5 6 4.0749 2.8868 -0.1251 6 7 1.4559 2.1670 -1.1314 7 6 1.6792 1.7427 -2.3910 8 8 2.3650 0.7587 -2.5882 9 6 1.0892 2.4736 -3.5327 10 6 0.3053 3.6068 -3.3099 11 6 -0.2419 4.2845 -4.3798 12 6 -0.0155 3.8428 -5.6713 13 9 -1.3779 5.5352 -8.3125 14 9 0.6669 4.6503 -7.8508 15 9 -2.1426 4.8248 -6.2873 16 9 -1.1917 3.3408 -7.7287 17 9 -0.2839 6.1343 -6.4094 18 6 0.7607 2.7204 -5.8991 19 6 1.3182 2.0367 -4.8384 20 6 1.6414 2.1162 1.2877 21 7 1.0449 1.5482 2.3206 22 7 0.8755 2.4552 3.2213 23 7 1.3476 3.5707 2.7838 24 7 1.8277 3.3858 1.6016 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 1.8933 -0.5139 0.8900 29 1 1.8934 -0.5139 -0.8900 30 1 3.9995 0.9052 0.7160 31 1 3.8532 0.9570 -1.0572 32 1 3.7866 3.3737 0.8064 33 1 5.1613 2.8880 -0.2143 34 1 3.6403 3.4261 -0.9668 35 1 0.9083 2.9520 -0.9739 36 1 0.1272 3.9520 -2.3022 37 1 -0.8489 5.1612 -4.2087 38 1 0.9340 2.3811 -6.9096 39 1 1.9243 1.1608 -5.0175 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019800069.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 19:13:31 Heat of formation + Delta-G solvation = 394.274634 kcal Electronic energy + Delta-G solvation = -34326.455678 eV Core-core repulsion = 28701.007075 eV Total energy + Delta-G solvation = -5625.448604 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.124 amu Computer time = 21.88 seconds Orbital eigenvalues (eV) -44.34166 -44.22722 -44.11428 -44.05029 -43.55604 -43.40906 -41.94011 -40.35702 -37.74446 -34.28072 -33.44047 -32.90763 -32.41783 -32.06464 -31.18863 -27.56561 -25.19892 -24.46104 -23.75074 -22.94984 -22.66449 -21.78230 -20.34276 -19.66070 -17.50127 -17.17864 -16.64327 -16.48168 -16.41932 -16.08850 -15.53698 -15.39318 -15.37855 -15.09044 -15.02423 -14.72103 -14.64793 -14.45368 -14.39938 -14.33329 -14.26444 -14.12181 -14.02780 -13.86044 -13.84989 -13.79052 -13.64058 -13.58305 -13.56688 -12.88583 -12.53441 -12.42486 -12.25524 -12.15236 -12.05890 -11.87565 -11.85063 -11.65289 -11.42660 -11.22179 -10.94407 -10.88930 -10.83388 -10.54640 -10.45995 -10.12201 -9.84248 -5.22495 -4.77296 -3.26922 -1.18304 -0.53363 1.24111 1.68227 2.19303 2.24981 2.41400 2.58022 2.87675 3.10703 3.29955 3.37234 3.48040 3.82471 4.03546 4.05752 4.22167 4.28892 4.38924 4.41532 4.47382 4.59881 4.65560 4.67845 4.81738 4.86726 4.98081 5.06836 5.10067 5.15319 5.25578 5.32705 5.48712 5.51803 5.58882 5.77406 6.00334 6.37469 6.46346 6.99868 9.12797 Molecular weight = 352.12amu Principal moments of inertia in cm(-1) A = 0.017241 B = 0.002884 C = 0.002770 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1623.635683 B = 9705.474654 C =10106.456719 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.114 4.114 3 C 0.298 3.702 4 C -0.122 4.122 5 C -0.144 4.144 6 N -0.693 5.693 7 C 0.567 3.433 8 O -0.534 6.534 9 C -0.108 4.108 10 C -0.016 4.016 11 C -0.109 4.109 12 C 0.361 3.639 13 F -0.209 7.209 14 F -0.157 7.157 15 F -0.166 7.166 16 F -0.160 7.160 17 F -0.162 7.162 18 C -0.105 4.105 19 C 0.017 3.983 20 C 0.063 3.937 21 N -0.384 5.384 22 N -0.224 5.224 23 N -0.222 5.222 24 N -0.375 5.375 25 H 0.039 0.961 26 H 0.055 0.945 27 H 0.060 0.940 28 H 0.056 0.944 29 H 0.094 0.906 30 H 0.051 0.949 31 H 0.099 0.901 32 H 0.047 0.953 33 H 0.057 0.943 34 H 0.059 0.941 35 H 0.406 0.594 36 H 0.195 0.805 37 H 0.198 0.802 38 H 0.206 0.794 39 H 0.215 0.785 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.799 -3.837 -15.961 16.514 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 -0.196 4.196 2 C -0.153 4.153 3 C 0.210 3.790 4 C -0.161 4.161 5 C -0.202 4.202 6 N -0.344 5.344 7 C 0.354 3.646 8 O -0.412 6.412 9 C -0.111 4.111 10 C -0.034 4.034 11 C -0.127 4.127 12 C 0.356 3.644 13 F -0.209 7.209 14 F -0.156 7.156 15 F -0.165 7.165 16 F -0.159 7.159 17 F -0.161 7.161 18 C -0.122 4.122 19 C -0.001 4.001 20 C -0.219 4.219 21 N -0.248 5.248 22 N -0.216 5.216 23 N -0.214 5.214 24 N -0.239 5.239 25 H 0.058 0.942 26 H 0.074 0.926 27 H 0.079 0.921 28 H 0.075 0.925 29 H 0.112 0.888 30 H 0.069 0.931 31 H 0.118 0.882 32 H 0.066 0.934 33 H 0.076 0.924 34 H 0.078 0.922 35 H 0.243 0.757 36 H 0.211 0.789 37 H 0.215 0.785 38 H 0.222 0.778 39 H 0.232 0.768 Dipole moment (debyes) X Y Z Total from point charges 2.006 -4.055 -15.039 15.704 hybrid contribution -0.818 1.093 -1.102 1.754 sum 1.188 -2.962 -16.141 16.453 Atomic orbital electron populations 1.21643 0.95235 1.01568 1.01128 1.21700 0.96996 0.93928 1.02679 1.18125 0.92926 0.90091 0.77903 1.21831 0.92664 0.98595 1.02975 1.21740 1.00080 0.95852 1.02516 1.45971 1.52033 1.31586 1.04856 1.17844 0.80664 0.84087 0.82038 1.90771 1.39149 1.26456 1.84864 1.20536 0.99130 0.96512 0.94968 1.21762 0.92420 0.91505 0.97667 1.21876 1.02358 1.04629 0.83791 1.27905 0.94813 0.84844 0.56845 2.00000 1.44791 1.76127 1.99983 1.99920 1.22999 1.95032 1.97670 1.99921 1.49320 1.79984 1.87231 1.99921 1.73395 1.45081 1.97480 1.99920 1.53833 1.70692 1.91655 1.22053 0.94692 0.89985 1.05442 1.21715 0.94522 0.98264 0.85571 1.25618 1.06395 0.90855 0.99058 1.74607 1.20073 1.29033 1.01063 1.78011 1.22804 0.95873 1.24896 1.77976 1.15982 1.21516 1.05918 1.74542 1.22402 1.17652 1.09344 0.94183 0.92588 0.92072 0.92524 0.88782 0.93052 0.88247 0.93391 0.92442 0.92202 0.75711 0.78858 0.78501 0.77751 0.76829 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 392. 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 -0.14 -4.14 9.47 71.98 0.68 -3.45 16 2 C -0.11 -3.53 4.38 30.60 0.13 -3.40 16 3 C 0.30 9.65 0.42 2.86 0.00 9.65 16 4 C -0.12 -3.74 4.77 30.60 0.15 -3.59 16 5 C -0.14 -4.41 9.36 71.98 0.67 -3.74 16 6 N -0.69 -16.57 3.35 -429.17 -1.44 -18.01 16 7 C 0.57 10.44 6.98 86.79 0.61 11.05 16 8 O -0.53 -11.80 12.61 -3.89 -0.05 -11.85 16 9 C -0.11 -1.13 5.87 -20.09 -0.12 -1.24 16 10 C -0.02 -0.13 9.54 22.53 0.21 0.09 16 11 C -0.11 -1.12 8.60 22.23 0.19 -0.93 16 12 C 0.36 5.21 4.83 22.33 0.11 5.32 16 13 F -0.21 -7.88 16.66 44.97 0.75 -7.14 16 14 F -0.16 -4.33 15.29 44.97 0.69 -3.64 16 15 F -0.17 -4.79 15.30 44.97 0.69 -4.11 16 16 F -0.16 -4.42 15.30 44.97 0.69 -3.73 16 17 F -0.16 -4.68 15.29 44.97 0.69 -3.99 16 18 C -0.10 -0.85 8.60 22.23 0.19 -0.66 16 19 C 0.02 0.11 9.60 22.53 0.22 0.32 16 20 C 0.06 2.79 5.87 138.58 0.81 3.60 16 21 N -0.38 -19.55 10.14 -51.29 -0.52 -20.07 16 22 N -0.22 -12.60 13.47 37.02 0.50 -12.10 16 23 N -0.22 -12.26 13.47 37.02 0.50 -11.76 16 24 N -0.37 -18.11 10.08 -51.29 -0.52 -18.63 16 25 H 0.04 1.49 6.17 -2.39 -0.01 1.48 16 26 H 0.06 1.43 7.29 -2.39 -0.02 1.41 16 27 H 0.06 1.61 8.14 -2.39 -0.02 1.59 16 28 H 0.06 1.96 8.04 -2.39 -0.02 1.94 16 29 H 0.09 2.60 6.32 -2.39 -0.02 2.59 16 30 H 0.05 1.72 8.14 -2.39 -0.02 1.70 16 31 H 0.10 2.73 6.16 -2.39 -0.01 2.72 16 32 H 0.05 1.84 5.68 -2.39 -0.01 1.83 16 33 H 0.06 1.53 8.14 -2.39 -0.02 1.51 16 34 H 0.06 1.61 7.60 -2.39 -0.02 1.59 16 35 H 0.41 9.12 6.50 -92.71 -0.60 8.52 16 36 H 0.19 1.16 6.41 -2.91 -0.02 1.14 16 37 H 0.20 1.80 7.38 -2.91 -0.02 1.78 16 38 H 0.21 1.13 7.38 -2.91 -0.02 1.11 16 39 H 0.22 0.51 7.65 -2.91 -0.02 0.48 16 Total: -1.00 -75.60 336.25 4.97 -70.63 By element: Atomic # 1 Polarization: 32.25 SS G_CDS: -0.86 Total: 31.39 kcal Atomic # 6 Polarization: 9.15 SS G_CDS: 3.86 Total: 13.01 kcal Atomic # 7 Polarization: -79.09 SS G_CDS: -1.48 Total: -80.57 kcal Atomic # 8 Polarization: -11.80 SS G_CDS: -0.05 Total: -11.85 kcal Atomic # 9 Polarization: -26.11 SS G_CDS: 3.50 Total: -22.60 kcal Total: -75.60 4.97 -70.63 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. REAL300019800069.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 464.900 kcal (2) G-P(sol) polarization free energy of solvation -75.600 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 389.301 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.974 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -70.626 kcal (6) G-S(sol) free energy of system = (1) + (5) 394.275 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.88 seconds