Wall clock time and date at job start Mon Jan 13 2020 19:54:03 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 O 2 2 C 1.21280 * 1 3 3 C 1.50698 * 119.99912 * 2 1 4 4 C 1.53001 * 109.47438 * 359.97438 * 3 2 1 5 5 C 1.50698 * 109.47438 * 179.97438 * 4 3 2 6 6 C 1.38064 * 120.14206 * 265.00129 * 5 4 3 7 7 C 1.38395 * 120.05345 * 179.97438 * 6 5 4 8 8 C 1.38372 * 120.38094 * 359.97438 * 7 6 5 9 9 C 1.37972 * 120.07474 * 359.97438 * 8 7 6 10 10 C 1.39087 * 120.14047 * 84.72434 * 5 4 3 11 Xx 1.57029 * 132.97500 * 0.58989 * 10 5 4 12 11 O 1.41997 * 126.47852 * 359.40655 * 11 10 5 13 12 O 1.42107 * 107.04286 * 179.59491 * 11 10 5 14 13 C 1.42660 * 108.78450 * 359.81799 * 13 11 10 15 14 N 1.34777 * 120.00172 * 179.97438 * 2 1 3 16 15 C 1.46928 * 120.63052 * 0.02562 * 15 2 1 17 16 C 1.53187 * 108.77623 * 126.36901 * 16 15 2 18 17 C 1.53036 * 109.33909 * 54.61900 * 17 16 15 19 18 C 1.52999 * 109.46209 * 178.63045 * 18 17 16 20 19 C 1.50708 * 109.47341 * 185.00160 * 19 18 17 21 20 N 1.32103 * 126.53260 * 269.69007 * 20 19 18 22 21 N 1.28942 * 107.64043 * 179.87059 * 21 20 19 23 22 N 1.28784 * 108.88928 * 0.39766 * 22 21 20 24 23 N 1.28936 * 108.89830 * 359.74793 * 23 22 21 25 24 C 1.53042 * 109.54058 * 298.68652 * 18 17 16 26 25 C 1.46927 * 120.63332 * 179.97438 * 15 2 1 27 26 H 1.09010 * 109.47401 * 120.00206 * 3 2 1 28 27 H 1.09002 * 109.47305 * 239.99446 * 3 2 1 29 28 H 1.08999 * 109.46631 * 300.00370 * 4 3 2 30 29 H 1.09007 * 109.46924 * 59.99881 * 4 3 2 31 30 H 1.07996 * 119.97629 * 359.97438 * 6 5 4 32 31 H 1.07998 * 119.81223 * 180.02562 * 7 6 5 33 32 H 1.08004 * 119.96049 * 180.02562 * 8 7 6 34 33 H 0.96694 * 114.00408 * 180.19823 * 12 11 10 35 34 H 1.09007 * 109.50368 * 240.01293 * 14 13 11 36 35 H 1.08998 * 109.47404 * 119.96230 * 14 13 11 37 36 H 1.09000 * 109.58414 * 6.58067 * 16 15 2 38 37 H 1.09005 * 109.70435 * 246.23171 * 16 15 2 39 38 H 1.09002 * 109.49796 * 174.58834 * 17 16 15 40 39 H 1.09000 * 109.49812 * 294.65558 * 17 16 15 41 40 H 1.08998 * 109.46343 * 58.67009 * 18 17 16 42 41 H 1.09000 * 109.47164 * 304.99969 * 19 18 17 43 42 H 1.09003 * 109.47042 * 65.00149 * 19 18 17 44 43 H 1.09003 * 109.46473 * 301.36154 * 25 18 17 45 44 H 1.09000 * 109.52301 * 181.30261 * 25 18 17 46 45 H 1.08999 * 109.58621 * 353.42243 * 26 15 2 47 46 H 1.09005 * 109.58884 * 113.83819 * 26 15 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4681 -0.0006 5 6 1.7255 3.7732 0.0000 6 6 1.9812 4.4255 1.1896 7 6 2.6738 5.6237 1.1881 8 6 3.1147 6.1756 -0.0017 9 6 2.8659 5.5321 -1.1965 10 6 2.1714 4.3228 -1.1974 11 8 1.4211 2.6856 -3.1698 12 8 2.7044 4.8511 -3.4843 13 6 3.2062 5.8715 -2.6228 14 7 1.8867 -1.1672 0.0005 15 6 1.1662 -2.4477 0.0005 16 6 1.6743 -3.2994 -1.1669 17 6 3.1957 -3.4344 -1.0712 18 6 3.7026 -4.3129 -2.2167 19 6 5.1824 -4.5471 -2.0533 20 7 6.1556 -3.8044 -2.5497 21 7 7.2744 -4.3326 -2.1864 22 7 7.0304 -5.3857 -1.4863 23 7 5.7535 -5.5374 -1.3912 24 6 3.8395 -2.0492 -1.1668 25 6 3.3559 -1.1834 0.0000 26 1 2.5930 1.3629 0.8900 27 1 2.5930 1.3628 -0.8899 28 1 0.3458 2.4100 -0.8908 29 1 0.3450 2.4105 0.8892 30 1 1.6405 4.0005 2.1221 31 1 2.8720 6.1304 2.1210 32 1 3.6550 7.1108 0.0051 33 1 1.4573 2.5794 -4.1302 34 1 2.7535 6.8270 -2.8882 35 1 4.2887 5.9392 -2.7317 36 1 0.0980 -2.2658 -0.1176 37 1 1.3460 -2.9706 0.9399 38 1 1.2178 -4.2881 -1.1217 39 1 1.4103 -2.8195 -2.1093 40 1 3.4605 -3.8922 -0.1182 41 1 3.1795 -5.2690 -2.2001 42 1 3.5166 -3.8133 -3.1675 43 1 3.5555 -1.5809 -2.1093 44 1 4.9241 -2.1478 -1.1219 45 1 3.7325 -0.1674 -0.1185 46 1 3.7171 -1.6018 0.9395 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019878767.mol2 47 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 19:54:03 Heat of formation + Delta-G solvation = 109.424763 kcal Electronic energy + Delta-G solvation = -31665.857239 eV Core-core repulsion = 27211.401810 eV Total energy + Delta-G solvation = -4454.455428 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.178 amu Computer time = 2.19 seconds Orbital eigenvalues (eV) -43.34305 -41.51725 -40.97521 -38.92375 -36.53660 -35.49588 -35.09222 -33.05673 -32.85978 -32.67997 -31.91983 -31.85160 -30.98845 -28.79304 -26.75860 -26.34072 -24.65816 -24.19133 -22.90107 -22.79531 -22.14066 -21.65471 -21.12826 -19.95962 -18.41759 -17.39153 -17.17372 -17.01513 -16.62989 -16.44215 -16.14057 -16.00174 -15.83084 -15.57163 -15.47296 -15.17119 -15.03528 -14.70840 -14.60377 -14.50512 -14.41302 -14.12120 -13.90399 -13.76968 -13.58357 -13.28666 -13.12894 -12.96171 -12.51527 -12.29243 -12.22925 -12.18932 -12.10167 -11.58054 -11.49677 -11.48069 -11.15399 -10.94922 -10.83972 -10.65373 -10.63655 -10.56774 -10.03737 -9.93938 -9.88549 -9.70396 -6.88673 -2.89449 -0.57873 -0.34754 1.50771 1.89717 2.08198 2.16747 2.22190 2.72445 2.95277 3.21798 3.42630 3.54671 3.63240 3.66173 3.76514 3.81159 3.87886 3.96177 4.06170 4.11598 4.18140 4.22464 4.31982 4.38957 4.40272 4.45660 4.45919 4.52953 4.56818 4.65963 4.66672 4.75436 4.81865 4.83613 4.89381 4.92957 4.96683 4.97984 4.98364 5.00746 5.19085 5.29583 5.33320 5.48541 5.51620 5.53280 5.67544 6.01445 6.27637 6.30855 6.33398 7.04846 9.06495 Molecular weight = 343.18amu Principal moments of inertia in cm(-1) A = 0.011976 B = 0.002722 C = 0.002492 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2337.387252 B =10284.421334 C =11234.598332 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.580 6.580 2 C 0.516 3.484 3 C -0.132 4.132 4 C -0.063 4.063 5 C -0.082 4.082 6 C -0.060 4.060 7 C -0.062 4.062 8 C -0.071 4.071 9 C -0.080 4.080 10 C 0.261 3.739 11 O -0.672 6.672 12 O -0.547 6.547 13 C 0.074 3.926 14 N -0.608 5.608 15 C 0.113 3.887 16 C -0.117 4.117 17 C -0.066 4.066 18 C 0.000 4.000 19 C 0.072 3.928 20 N -0.403 5.403 21 N -0.223 5.223 22 N -0.223 5.223 23 N -0.410 5.410 24 C -0.122 4.122 25 C 0.116 3.884 26 H 0.138 0.862 27 H 0.081 0.919 28 H 0.057 0.943 29 H 0.121 0.879 30 H 0.211 0.789 31 H 0.213 0.787 32 H 0.209 0.791 33 H 0.339 0.661 34 H 0.086 0.914 35 H 0.079 0.921 36 H 0.087 0.913 37 H 0.085 0.915 38 H 0.097 0.903 39 H 0.058 0.942 40 H 0.064 0.936 41 H 0.084 0.916 42 H 0.070 0.930 43 H 0.053 0.947 44 H 0.051 0.949 45 H 0.101 0.899 46 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.047 28.513 16.992 35.664 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 -0.460 6.460 2 C 0.306 3.694 3 C -0.171 4.171 4 C -0.101 4.101 5 C -0.083 4.083 6 C -0.076 4.076 7 C -0.079 4.079 8 C -0.088 4.088 9 C -0.080 4.080 10 C 0.252 3.748 11 O -0.504 6.504 12 O -0.494 6.494 13 C -0.007 4.007 14 N -0.340 5.340 15 C -0.009 4.009 16 C -0.156 4.156 17 C -0.086 4.086 18 C -0.040 4.040 19 C -0.211 4.211 20 N -0.267 5.267 21 N -0.215 5.215 22 N -0.215 5.215 23 N -0.274 5.274 24 C -0.161 4.161 25 C -0.006 4.006 26 H 0.156 0.844 27 H 0.100 0.900 28 H 0.075 0.925 29 H 0.139 0.861 30 H 0.228 0.772 31 H 0.230 0.770 32 H 0.226 0.774 33 H 0.174 0.826 34 H 0.104 0.896 35 H 0.096 0.904 36 H 0.105 0.895 37 H 0.103 0.897 38 H 0.115 0.885 39 H 0.077 0.923 40 H 0.082 0.918 41 H 0.102 0.898 42 H 0.089 0.911 43 H 0.072 0.928 44 H 0.069 0.931 45 H 0.120 0.880 46 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges -12.666 28.244 17.679 35.646 hybrid contribution -0.466 -1.013 -2.742 2.960 sum -13.132 27.230 14.937 33.720 Atomic orbital electron populations 1.90657 1.15321 1.87877 1.52187 1.20914 0.87587 0.86100 0.74758 1.21715 0.99101 0.90392 1.05923 1.20363 0.96593 0.87596 1.05527 1.20923 1.00500 1.00074 0.86761 1.21968 0.97621 0.94756 0.93297 1.22270 0.91749 0.93412 1.00431 1.21713 0.99229 1.01558 0.86333 1.22961 0.97035 0.89087 0.98934 1.30271 1.07293 0.87435 0.49782 1.93419 1.82620 1.50116 1.24212 1.95055 1.80480 1.39780 1.34070 1.20921 0.99732 0.94546 0.85483 1.48222 1.07369 1.06129 1.72276 1.21643 0.97301 0.82963 0.99013 1.21891 0.93665 1.01322 0.98686 1.20941 0.95331 0.94531 0.97768 1.19703 0.84380 1.00560 0.99372 1.26098 0.99454 0.93670 1.01860 1.74589 0.96274 1.29703 1.26163 1.77889 1.21215 1.07097 1.15333 1.77874 1.08719 1.15461 1.19420 1.74557 1.01641 1.26110 1.25105 1.21810 0.99883 0.95671 0.98718 1.21797 0.78369 1.01775 0.98691 0.84369 0.90047 0.92471 0.86095 0.77230 0.76992 0.77417 0.82626 0.89639 0.90364 0.89476 0.89703 0.88499 0.92302 0.91766 0.89788 0.91097 0.92791 0.93070 0.88038 0.89769 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.58 -19.15 15.40 -3.03 -0.05 -19.20 16 2 C 0.52 13.85 7.70 87.66 0.67 14.53 16 3 C -0.13 -2.59 4.03 29.85 0.12 -2.47 16 4 C -0.06 -1.14 4.62 29.85 0.14 -1.00 16 5 C -0.08 -0.99 5.16 -19.70 -0.10 -1.10 16 6 C -0.06 0.01 9.68 22.27 0.22 0.22 16 7 C -0.06 0.29 10.04 22.34 0.22 0.51 16 8 C -0.07 0.00 10.04 22.24 0.22 0.22 16 9 C -0.08 -1.03 6.31 -19.69 -0.12 -1.15 16 10 C 0.26 5.31 9.97 22.77 0.23 5.54 16 11 O -0.67 -28.25 17.75 -128.58 -2.28 -30.53 16 12 O -0.55 -20.42 15.05 -128.58 -1.94 -22.35 16 13 C 0.07 1.58 7.74 71.18 0.55 2.13 16 14 N -0.61 -15.78 2.97 -819.01 -2.43 -18.21 16 15 C 0.11 2.84 6.43 86.36 0.56 3.39 16 16 C -0.12 -3.18 5.36 30.67 0.16 -3.01 16 17 C -0.07 -2.24 2.14 -10.77 -0.02 -2.26 16 18 C 0.00 0.02 5.32 29.85 0.16 0.18 16 19 C 0.07 3.96 6.81 138.59 0.94 4.90 16 20 N -0.40 -24.30 11.73 -51.29 -0.60 -24.90 16 21 N -0.22 -14.38 13.47 37.02 0.50 -13.88 16 22 N -0.22 -14.34 13.47 37.02 0.50 -13.84 16 23 N -0.41 -24.76 12.43 -51.29 -0.64 -25.39 16 24 C -0.12 -4.22 5.19 30.65 0.16 -4.06 16 25 C 0.12 2.95 6.34 86.34 0.55 3.50 16 26 H 0.14 1.48 7.94 -2.38 -0.02 1.47 16 27 H 0.08 2.02 7.69 -2.39 -0.02 2.00 16 28 H 0.06 1.60 7.30 -2.39 -0.02 1.59 16 29 H 0.12 1.52 8.01 -2.38 -0.02 1.50 16 30 H 0.21 -1.59 8.06 -2.91 -0.02 -1.62 16 31 H 0.21 -2.94 8.06 -2.91 -0.02 -2.97 16 32 H 0.21 -1.59 8.06 -2.91 -0.02 -1.61 16 33 H 0.34 13.45 9.30 -74.06 -0.69 12.76 16 34 H 0.09 1.44 8.14 -2.38 -0.02 1.42 16 35 H 0.08 1.41 8.14 -2.39 -0.02 1.39 16 36 H 0.09 2.30 7.00 -2.39 -0.02 2.28 16 37 H 0.08 1.85 8.14 -2.38 -0.02 1.83 16 38 H 0.10 2.24 8.14 -2.39 -0.02 2.22 16 39 H 0.06 1.71 8.14 -2.39 -0.02 1.69 16 40 H 0.06 2.30 8.14 -2.39 -0.02 2.28 16 41 H 0.08 3.17 8.14 -2.39 -0.02 3.15 16 42 H 0.07 2.85 8.14 -2.39 -0.02 2.83 16 43 H 0.05 1.97 8.14 -2.39 -0.02 1.95 16 44 H 0.05 2.16 6.79 -2.39 -0.02 2.14 16 45 H 0.10 2.17 5.93 -2.39 -0.01 2.15 16 46 H 0.08 1.95 8.14 -2.38 -0.02 1.93 16 Total: -1.00 -104.50 380.71 -3.36 -107.86 By element: Atomic # 1 Polarization: 41.47 SS G_CDS: -1.07 Total: 40.39 kcal Atomic # 6 Polarization: 15.41 SS G_CDS: 4.65 Total: 20.06 kcal Atomic # 7 Polarization: -93.56 SS G_CDS: -2.68 Total: -96.24 kcal Atomic # 8 Polarization: -67.82 SS G_CDS: -4.26 Total: -72.08 kcal Total: -104.50 -3.36 -107.86 kcal The number of atoms in the molecule is 46 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. REAL300019878767.mol2 47 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 217.285 kcal (2) G-P(sol) polarization free energy of solvation -104.498 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.786 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.361 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.860 kcal (6) G-S(sol) free energy of system = (1) + (5) 109.425 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.19 seconds