Wall clock time and date at job start Fri Jan 17 2020 01:05:03 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= 0 * 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 1.21925 * 1 3 3 O 1.21918 * 119.99888 * 2 1 4 4 C 1.50699 * 119.99959 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47008 * 359.97438 * 4 2 1 6 6 C 1.53006 * 109.46948 * 179.97438 * 5 4 2 7 7 C 1.53007 * 109.46983 * 179.97438 * 6 5 4 8 8 C 1.52997 * 109.46906 * 180.02562 * 7 6 5 9 9 C 1.52998 * 109.47239 * 180.02562 * 8 7 6 10 10 C 1.52997 * 109.47439 * 179.97438 * 9 8 7 11 11 C 1.52998 * 109.47071 * 179.97438 * 10 9 8 12 12 C 1.53006 * 109.46748 * 180.02562 * 11 10 9 13 13 N 1.46900 * 109.46897 * 180.02562 * 12 11 10 14 14 H 1.00902 * 109.47269 * 59.99587 * 13 12 11 15 15 H 1.00900 * 109.47429 * 299.99951 * 13 12 11 16 16 C 1.46902 * 109.47276 * 179.97438 * 13 12 11 17 17 C 1.50702 * 109.47083 * 179.97438 * 16 13 12 18 18 C 1.37949 * 120.06163 * 259.99721 * 17 16 13 19 19 C 1.38394 * 120.11684 * 179.70263 * 18 17 16 20 20 C 1.38347 * 120.25067 * 0.27905 * 19 18 17 21 21 C 1.37995 * 120.11853 * 359.97438 * 20 19 18 22 22 C 1.39379 * 119.87584 * 0.02562 * 21 20 19 23 Xx 1.56995 * 120.11865 * 179.97438 * 22 21 20 24 23 O 1.42000 * 120.00491 * 0.02562 * 23 22 21 25 24 O 1.41999 * 120.00100 * 179.97438 * 23 22 21 26 25 H 1.09000 * 109.47292 * 239.99851 * 4 2 1 27 26 H 1.08993 * 109.47202 * 119.99584 * 4 2 1 28 27 H 1.08995 * 109.47542 * 60.00383 * 5 4 2 29 28 H 1.08999 * 109.47400 * 299.99793 * 5 4 2 30 29 H 1.09006 * 109.46515 * 60.00452 * 6 5 4 31 30 H 1.08993 * 109.47393 * 299.99962 * 6 5 4 32 31 H 1.09000 * 109.46793 * 60.00240 * 7 6 5 33 32 H 1.08993 * 109.47188 * 300.00287 * 7 6 5 34 33 H 1.08999 * 109.47354 * 59.99768 * 8 7 6 35 34 H 1.09005 * 109.47172 * 300.00278 * 8 7 6 36 35 H 1.09000 * 109.46848 * 59.99595 * 9 8 7 37 36 H 1.09005 * 109.47044 * 300.00085 * 9 8 7 38 37 H 1.09010 * 109.46970 * 60.00097 * 10 9 8 39 38 H 1.08999 * 109.46943 * 300.00127 * 10 9 8 40 39 H 1.08995 * 109.47542 * 60.00509 * 11 10 9 41 40 H 1.08999 * 109.47400 * 299.99919 * 11 10 9 42 41 H 1.08997 * 109.47076 * 60.00368 * 12 11 10 43 42 H 1.08993 * 109.47219 * 299.99732 * 12 11 10 44 43 H 1.09006 * 109.46523 * 60.00276 * 16 13 12 45 44 H 1.08999 * 109.46875 * 300.00131 * 16 13 12 46 45 H 1.08002 * 119.94382 * 359.97438 * 18 17 16 47 46 H 1.08011 * 119.87385 * 180.25875 * 19 18 17 48 47 H 1.07992 * 119.94338 * 179.97438 * 20 19 18 49 48 H 1.07994 * 120.06424 * 180.02562 * 21 20 19 50 49 H 0.96693 * 114.00613 * 180.02562 * 24 23 22 51 50 H 0.96697 * 114.00151 * 180.02562 * 25 23 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0017 6 6 1.7435 -3.7930 0.0017 7 6 0.7492 -4.9560 0.0035 8 6 1.5142 -6.2810 0.0041 9 6 0.5200 -7.4439 0.0053 10 6 1.2850 -8.7689 0.0052 11 6 0.2907 -9.9318 0.0070 12 6 1.0558 -11.2568 0.0076 13 7 0.1012 -12.3734 0.0087 14 1 -0.4793 -12.3205 -0.8149 15 1 -0.4786 -12.3194 0.8328 16 6 0.8357 -13.6456 0.0087 17 6 -0.1437 -14.7911 0.0105 18 6 -0.4338 -15.4503 1.1870 19 6 -1.3376 -16.4984 1.1910 20 6 -1.9506 -16.8946 0.0158 21 6 -1.6638 -16.2456 -1.1678 22 6 -0.7544 -15.1894 -1.1777 23 8 -1.0515 -14.8514 -3.7289 24 8 0.5031 -13.3713 -2.5282 25 1 2.5994 -1.3625 0.8906 26 1 2.5993 -1.3633 -0.8893 27 1 0.3515 -2.4109 -0.8880 28 1 0.3522 -2.4097 0.8919 29 1 2.3708 -3.8504 0.8914 30 1 2.3695 -3.8512 -0.8886 31 1 0.1216 -4.8988 -0.8859 32 1 0.1235 -4.8977 0.8941 33 1 2.1416 -6.3379 0.8936 34 1 2.1403 -6.3395 -0.8863 35 1 -0.1070 -7.3867 -0.8845 36 1 -0.1063 -7.3856 0.8955 37 1 1.9123 -8.8263 0.8949 38 1 1.9110 -8.8270 -0.8852 39 1 -0.3369 -9.8747 -0.8823 40 1 -0.3349 -9.8736 0.8976 41 1 1.6831 -11.3138 0.8972 42 1 1.6817 -11.3154 -0.8828 43 1 1.4630 -13.7030 0.8983 44 1 1.4617 -13.7037 -0.8817 45 1 0.0419 -15.1453 2.1073 46 1 -1.5650 -17.0091 2.1152 47 1 -2.6548 -17.7133 0.0246 48 1 -2.1432 -16.5553 -2.0846 49 1 -0.7846 -14.3364 -4.5024 50 1 0.6416 -12.9774 -3.4004 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018560919.mol2 51 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:05:03 Heat of formation + Delta-G solvation = 12.620830 kcal Electronic energy + Delta-G solvation = -26049.399652 eV Core-core repulsion = 22005.705287 eV Total energy + Delta-G solvation = -4043.694366 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.220 amu Computer time = 1.54 seconds Orbital eigenvalues (eV) -41.83325 -40.12247 -39.81033 -37.74665 -36.01225 -34.97809 -34.08044 -33.19037 -32.79237 -32.57896 -32.15020 -30.19066 -27.79946 -26.58641 -24.48387 -24.05536 -23.13045 -22.32289 -21.88102 -21.60844 -20.05355 -19.99997 -18.37369 -17.38561 -17.17928 -17.04520 -16.87821 -16.53423 -16.45731 -16.01055 -15.91304 -15.82719 -15.69193 -15.09522 -14.86359 -14.75073 -14.48973 -14.35357 -14.28979 -13.78301 -13.67618 -13.34715 -13.22277 -12.98787 -12.82576 -12.77188 -12.47747 -12.15295 -12.04960 -11.74749 -11.68451 -11.42249 -11.39149 -11.32412 -11.30160 -11.21782 -10.79978 -10.78071 -10.44916 -10.37084 -10.17215 -9.61170 -6.60980 -3.06178 -0.83563 -0.48581 1.13853 1.96156 2.40168 2.72304 2.95121 3.02907 3.17749 3.33959 3.37418 3.60381 3.65915 3.75154 3.83880 3.91930 3.98033 4.01599 4.09725 4.17784 4.18958 4.28430 4.32790 4.40232 4.43301 4.47551 4.51862 4.57124 4.62233 4.68131 4.74747 4.78502 4.83416 4.86878 4.90949 4.91977 4.95122 4.95623 5.09002 5.15010 5.15645 5.17443 5.27170 5.36617 5.38479 5.50222 5.53387 5.58849 6.31497 6.50768 7.92879 8.22963 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.455 3.545 3 O -0.753 6.753 4 C -0.167 4.167 5 C -0.089 4.089 6 C -0.110 4.110 7 C -0.119 4.119 8 C -0.116 4.116 9 C -0.122 4.122 10 C -0.115 4.115 11 C -0.146 4.146 12 C 0.012 3.988 13 N -0.492 5.492 14 H 0.428 0.572 15 H 0.442 0.558 16 C 0.051 3.949 17 C -0.119 4.119 18 C -0.025 4.025 19 C -0.091 4.091 20 C -0.040 4.040 21 C -0.133 4.133 22 C 0.325 3.675 23 O -0.759 6.759 24 O -0.710 6.710 25 H 0.076 0.924 26 H 0.074 0.926 27 H 0.039 0.961 28 H 0.042 0.958 29 H 0.068 0.932 30 H 0.064 0.936 31 H 0.052 0.948 32 H 0.058 0.942 33 H 0.068 0.932 34 H 0.060 0.940 35 H 0.054 0.946 36 H 0.067 0.933 37 H 0.083 0.917 38 H 0.064 0.936 39 H 0.074 0.926 40 H 0.103 0.897 41 H 0.162 0.838 42 H 0.118 0.882 43 H 0.199 0.801 44 H 0.140 0.860 45 H 0.236 0.764 46 H 0.200 0.800 47 H 0.190 0.810 48 H 0.158 0.842 49 H 0.332 0.668 50 H 0.345 0.655 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.396 -70.192 11.406 71.194 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 -0.651 6.651 2 C 0.295 3.705 3 O -0.673 6.673 4 C -0.206 4.206 5 C -0.127 4.127 6 C -0.148 4.148 7 C -0.157 4.157 8 C -0.154 4.154 9 C -0.159 4.159 10 C -0.154 4.154 11 C -0.183 4.183 12 C -0.111 4.111 13 N 0.014 4.986 14 H 0.263 0.737 15 H 0.277 0.723 16 C -0.071 4.071 17 C -0.120 4.120 18 C -0.042 4.042 19 C -0.108 4.108 20 C -0.058 4.058 21 C -0.151 4.151 22 C 0.318 3.682 23 O -0.589 6.589 24 O -0.544 6.544 25 H 0.095 0.905 26 H 0.093 0.907 27 H 0.058 0.942 28 H 0.061 0.939 29 H 0.087 0.913 30 H 0.083 0.917 31 H 0.071 0.929 32 H 0.077 0.923 33 H 0.087 0.913 34 H 0.078 0.922 35 H 0.073 0.927 36 H 0.085 0.915 37 H 0.101 0.899 38 H 0.083 0.917 39 H 0.093 0.907 40 H 0.122 0.878 41 H 0.180 0.820 42 H 0.137 0.863 43 H 0.216 0.784 44 H 0.158 0.842 45 H 0.252 0.748 46 H 0.217 0.783 47 H 0.207 0.793 48 H 0.175 0.825 49 H 0.166 0.834 50 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges -3.598 -70.592 12.680 71.812 hybrid contribution -0.177 1.756 -3.182 3.639 sum -3.775 -68.835 9.498 69.590 Atomic orbital electron populations 1.90539 1.19986 1.91804 1.62784 1.19693 0.86549 0.89256 0.74960 1.90570 1.74609 1.38245 1.63921 1.22220 0.99746 0.96261 1.02358 1.21191 0.96981 0.93808 1.00699 1.21611 0.98294 0.92588 1.02293 1.21600 0.97891 0.94540 1.01629 1.21580 0.98380 0.93097 1.02312 1.21594 0.97931 0.94256 1.02165 1.21440 0.97976 0.92417 1.03520 1.21976 0.98942 0.92082 1.05331 1.23673 0.92905 0.83687 1.10803 1.44054 1.18708 1.13600 1.22234 0.73746 0.72263 1.22670 0.93943 0.77245 1.13209 1.20644 1.02130 1.03733 0.85448 1.22317 0.95183 0.92363 0.94288 1.22466 0.92791 0.95264 1.00247 1.22020 0.98998 0.98137 0.86618 1.22136 0.97573 0.93207 1.02182 1.29087 1.00374 0.89594 0.49181 1.93398 1.72375 1.60438 1.32714 1.92972 1.67797 1.65181 1.28425 0.90527 0.90735 0.94215 0.93907 0.91323 0.91745 0.92929 0.92329 0.91308 0.92172 0.92717 0.91452 0.89880 0.91730 0.90682 0.87840 0.81998 0.86327 0.78357 0.84231 0.74774 0.78334 0.79303 0.82451 0.83377 0.81709 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.73 -46.48 16.88 19.04 0.32 -46.16 16 2 C 0.45 26.57 8.05 71.24 0.57 27.14 16 3 O -0.75 -49.98 18.00 19.06 0.34 -49.63 16 4 C -0.17 -6.47 5.78 29.85 0.17 -6.30 16 5 C -0.09 -2.61 4.50 30.60 0.14 -2.47 16 6 C -0.11 -1.59 5.22 30.60 0.16 -1.43 16 7 C -0.12 -0.73 5.21 30.60 0.16 -0.58 16 8 C -0.12 0.48 5.21 30.59 0.16 0.64 16 9 C -0.12 1.56 5.21 30.59 0.16 1.72 16 10 C -0.12 2.74 5.21 30.59 0.16 2.89 16 11 C -0.15 5.08 5.44 30.60 0.17 5.24 16 12 C 0.01 -0.52 5.37 86.31 0.46 -0.05 16 13 N -0.49 24.21 1.60 -517.92 -0.83 23.38 16 14 H 0.43 -18.70 7.09 -89.69 -0.64 -19.34 16 15 H 0.44 -25.49 8.67 -89.69 -0.78 -26.27 16 16 C 0.05 -2.36 4.65 85.56 0.40 -1.97 16 17 C -0.12 4.89 5.38 -19.65 -0.11 4.79 16 18 C -0.02 1.14 9.66 22.24 0.21 1.36 16 19 C -0.09 3.81 10.04 22.33 0.22 4.03 16 20 C -0.04 1.42 10.03 22.24 0.22 1.64 16 21 C -0.13 3.62 9.75 22.49 0.22 3.84 16 22 C 0.32 -9.00 9.76 22.83 0.22 -8.78 16 23 O -0.76 -0.19 17.25 -127.47 -2.20 -2.39 16 24 O -0.71 13.57 12.39 -127.47 -1.58 11.99 16 25 H 0.08 2.65 8.14 -2.39 -0.02 2.63 16 26 H 0.07 2.61 8.14 -2.39 -0.02 2.59 16 27 H 0.04 1.28 8.10 -2.39 -0.02 1.26 16 28 H 0.04 1.36 8.10 -2.39 -0.02 1.34 16 29 H 0.07 0.83 8.14 -2.38 -0.02 0.81 16 30 H 0.06 0.83 8.14 -2.39 -0.02 0.81 16 31 H 0.05 0.41 8.14 -2.39 -0.02 0.39 16 32 H 0.06 0.39 8.14 -2.39 -0.02 0.37 16 33 H 0.07 -0.35 8.14 -2.39 -0.02 -0.37 16 34 H 0.06 -0.21 8.14 -2.38 -0.02 -0.23 16 35 H 0.05 -0.57 8.14 -2.39 -0.02 -0.59 16 36 H 0.07 -0.87 8.14 -2.38 -0.02 -0.89 16 37 H 0.08 -2.09 8.14 -2.38 -0.02 -2.11 16 38 H 0.06 -1.38 8.14 -2.39 -0.02 -1.40 16 39 H 0.07 -2.38 8.14 -2.39 -0.02 -2.40 16 40 H 0.10 -3.92 8.14 -2.39 -0.02 -3.94 16 41 H 0.16 -8.10 8.14 -2.39 -0.02 -8.12 16 42 H 0.12 -4.76 8.14 -2.39 -0.02 -4.78 16 43 H 0.20 -11.23 8.00 -2.38 -0.02 -11.25 16 44 H 0.14 -5.30 5.74 -2.39 -0.01 -5.32 16 45 H 0.24 -13.23 8.03 -2.91 -0.02 -13.26 16 46 H 0.20 -9.17 8.06 -2.90 -0.02 -9.20 16 47 H 0.19 -7.10 8.06 -2.91 -0.02 -7.13 16 48 H 0.16 -3.25 7.77 -2.91 -0.02 -3.27 16 49 H 0.33 -0.46 8.90 -74.06 -0.66 -1.12 16 50 H 0.34 -5.40 8.90 -74.06 -0.66 -6.06 16 Total: 0.00 -144.47 406.31 -3.44 -147.91 By element: Atomic # 1 Polarization: -113.62 SS G_CDS: -3.21 Total: -116.82 kcal Atomic # 6 Polarization: 28.02 SS G_CDS: 3.71 Total: 31.73 kcal Atomic # 7 Polarization: 24.21 SS G_CDS: -0.83 Total: 23.38 kcal Atomic # 8 Polarization: -83.08 SS G_CDS: -3.11 Total: -86.19 kcal Total: -144.47 -3.44 -147.91 kcal The number of atoms in the molecule is 50 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. REAL300018560919.mol2 51 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 160.526 kcal (2) G-P(sol) polarization free energy of solvation -144.465 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 16.060 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.440 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -147.905 kcal (6) G-S(sol) free energy of system = (1) + (5) 12.621 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.54 seconds