Wall clock time and date at job start Mon Jan 13 2020 14:32:01 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 1.46501 * 1 3 3 C 1.34783 * 119.99672 * 2 1 4 4 O 1.21283 * 119.99768 * 5.32353 * 3 2 1 5 5 C 1.50703 * 119.99884 * 185.32567 * 3 2 1 6 6 C 1.53005 * 109.46897 * 279.60177 * 5 3 2 7 Xx 1.56994 * 109.46804 * 176.54256 * 6 5 3 8 7 O 1.43476 * 127.55810 * 359.68035 * 7 6 5 9 8 C 1.43960 * 104.84708 * 219.55878 * 8 7 6 10 9 C 1.53001 * 110.52808 * 217.70348 * 9 8 7 11 10 C 1.52996 * 110.31692 * 95.38701 * 9 8 7 12 11 C 1.54235 * 104.73678 * 336.60209 * 9 8 7 13 12 C 1.53002 * 110.38792 * 241.01122 * 12 9 8 14 13 C 1.53001 * 110.48860 * 118.67559 * 12 9 8 15 14 O 1.43471 * 127.55552 * 180.02562 * 7 6 5 16 15 N 1.46496 * 109.46960 * 159.60245 * 5 3 2 17 16 C 1.34772 * 120.00208 * 274.99595 * 16 5 3 18 17 O 1.21517 * 119.99600 * 0.02562 * 17 16 5 19 18 O 1.34634 * 120.00357 * 180.02562 * 17 16 5 20 19 C 1.45200 * 117.00050 * 180.02562 * 19 17 16 21 20 C 1.53007 * 109.46857 * 60.00400 * 20 19 17 22 21 C 1.52995 * 109.47160 * 179.97438 * 20 19 17 23 22 C 1.52997 * 109.47384 * 300.00189 * 20 19 17 24 23 C 1.40016 * 120.00050 * 180.27862 * 2 1 3 25 24 N 1.32515 * 126.59957 * 183.35422 * 24 2 1 26 25 N 1.28932 * 107.58827 * 179.86733 * 25 24 2 27 26 N 1.28756 * 109.01653 * 0.40290 * 26 25 24 28 27 N 1.28940 * 109.00587 * 359.74526 * 27 26 25 29 28 H 1.09007 * 109.46911 * 274.79633 * 1 2 3 30 29 H 1.08997 * 109.47595 * 34.79853 * 1 2 3 31 30 H 1.08991 * 109.46900 * 154.80303 * 1 2 3 32 31 H 1.09000 * 109.46671 * 39.59808 * 5 3 2 33 32 H 1.08994 * 109.47012 * 296.54049 * 6 5 3 34 33 H 1.08998 * 109.47069 * 56.54480 * 6 5 3 35 34 H 1.08999 * 109.46814 * 175.40161 * 10 9 8 36 35 H 1.08998 * 109.46884 * 295.40198 * 10 9 8 37 36 H 1.09000 * 109.46733 * 55.40749 * 10 9 8 38 37 H 1.09000 * 109.47289 * 304.72612 * 11 9 8 39 38 H 1.09011 * 109.46977 * 64.71744 * 11 9 8 40 39 H 1.08994 * 109.47770 * 184.71900 * 11 9 8 41 40 H 1.08995 * 109.46838 * 176.73568 * 13 12 9 42 41 H 1.09003 * 109.47166 * 296.73309 * 13 12 9 43 42 H 1.09002 * 109.47031 * 56.73135 * 13 12 9 44 43 H 1.09007 * 109.46771 * 303.20344 * 14 12 9 45 44 H 1.09002 * 109.47309 * 63.20437 * 14 12 9 46 45 H 1.08995 * 109.47065 * 183.21236 * 14 12 9 47 46 H 0.97001 * 120.00271 * 95.00051 * 16 5 3 48 47 H 1.08996 * 109.47027 * 59.99828 * 21 20 19 49 48 H 1.09001 * 109.46647 * 179.97438 * 21 20 19 50 49 H 1.09001 * 109.46918 * 299.99607 * 21 20 19 51 50 H 1.09005 * 109.47040 * 60.00198 * 22 20 19 52 51 H 1.09005 * 109.47771 * 180.02562 * 22 20 19 53 52 H 1.09002 * 109.47847 * 300.00499 * 22 20 19 54 53 H 1.09001 * 109.47242 * 59.99872 * 23 20 19 55 54 H 1.09002 * 109.47129 * 179.97438 * 23 20 19 56 55 H 1.08996 * 109.46816 * 299.99976 * 23 20 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 1.4650 0.0000 0.0000 3 6 2.1389 1.1673 0.0000 4 8 1.5363 2.2153 0.0975 5 6 3.6410 1.1702 -0.1211 6 6 4.2632 0.8648 1.2429 7 8 6.6026 0.9463 -0.0949 8 6 7.6390 -0.0485 -0.0008 9 6 8.9595 0.4992 -0.5459 10 6 7.2328 -1.3124 -0.7613 11 6 7.7620 -0.3454 1.5077 12 6 9.1677 -0.0028 2.0054 13 6 7.4399 -1.8137 1.7926 14 8 6.7845 0.5137 2.1309 15 7 4.0914 2.4866 -0.5796 16 6 4.1138 2.7701 -1.8970 17 8 3.7600 1.9337 -2.7045 18 8 4.5282 3.9797 -2.3184 19 6 4.5255 4.2152 -3.7512 20 6 3.1027 4.0569 -4.2913 21 6 5.0236 5.6335 -4.0359 22 6 5.4465 3.2036 -4.4361 23 6 2.1651 -1.2126 -0.0059 24 7 3.4799 -1.3661 0.0556 25 7 3.7261 -2.6313 0.0277 26 7 2.6134 -3.2735 -0.0575 27 7 1.6408 -2.4273 -0.0798 28 1 -0.3633 0.0859 1.0241 29 1 -0.3634 0.8438 -0.5864 30 1 -0.3633 -0.9298 -0.4375 31 1 3.9490 0.4102 -0.8393 32 1 4.0055 1.6573 1.9454 33 1 3.8804 -0.0867 1.6120 34 1 9.7490 -0.2364 -0.3920 35 1 8.8558 0.7034 -1.6115 36 1 9.2144 1.4206 -0.0223 37 1 6.2714 -1.6669 -0.3897 38 1 7.1502 -1.0859 -1.8245 39 1 7.9873 -2.0847 -0.6120 40 1 9.2209 -0.1630 3.0822 41 1 9.8957 -0.6425 1.5065 42 1 9.3879 1.0411 1.7820 43 1 6.4424 -2.0458 1.4193 44 1 8.1715 -2.4496 1.2941 45 1 7.4760 -1.9916 2.8673 46 1 4.3735 3.1543 0.0649 47 1 2.4466 4.7777 -3.8034 48 1 3.1006 4.2341 -5.3668 49 1 2.7474 3.0466 -4.0885 50 1 6.0371 5.7468 -3.6510 51 1 5.0212 5.8106 -5.1115 52 1 4.3671 6.3541 -3.5480 53 1 5.0912 2.1932 -4.2333 54 1 5.4441 3.3801 -5.5117 55 1 6.4600 3.3164 -4.0513 There are 76 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 76 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 REAL300019828760.mol2 56 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 14:32:01 Heat of formation + Delta-G solvation = 42.539407 kcal Electronic energy + Delta-G solvation = -42947.371416 eV Core-core repulsion = 37677.979412 eV Total energy + Delta-G solvation = -5269.392004 eV No. of doubly occupied orbitals = 76 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.235 amu Computer time = 5.33 seconds Orbital eigenvalues (eV) -43.71694 -42.20441 -41.35150 -39.17255 -38.57092 -37.11131 -36.48475 -35.11014 -33.86859 -33.39659 -31.92397 -31.67400 -31.08541 -29.90352 -29.60894 -28.41679 -28.39161 -28.32283 -26.42807 -25.33781 -24.42052 -23.18805 -23.03546 -22.99190 -21.29129 -20.78266 -19.48008 -18.95326 -18.58113 -18.18292 -17.44827 -17.36458 -17.14033 -16.61382 -16.48384 -16.26935 -16.20968 -15.97116 -15.68653 -15.35829 -15.32092 -14.84264 -14.51576 -14.33755 -14.23086 -14.11569 -13.78669 -13.56568 -13.47080 -13.40815 -13.32267 -13.24395 -13.18248 -12.95410 -12.94679 -12.90390 -12.87703 -12.73687 -12.61658 -12.39031 -12.27077 -12.26506 -12.01646 -11.85101 -11.74255 -11.70495 -11.49753 -11.44689 -11.24324 -10.89771 -10.82816 -10.54943 -9.95592 -9.63315 -9.33731 -9.16856 -5.51922 -2.30047 0.54085 0.78144 1.27686 1.70366 1.95264 2.09416 2.44493 2.86168 2.97003 3.27424 3.67358 3.71338 3.75792 3.77595 3.90593 3.99993 4.03289 4.09054 4.13726 4.23099 4.24895 4.36292 4.42330 4.47787 4.56405 4.60967 4.61448 4.63542 4.66184 4.69993 4.71883 4.77133 4.78156 4.79872 4.82496 4.83428 4.83845 4.84530 5.03104 5.05245 5.11431 5.20492 5.24335 5.30220 5.30462 5.33071 5.40043 5.44533 5.47909 5.70862 5.84474 5.99630 6.08491 6.15571 6.41221 6.55222 7.18997 8.79699 Molecular weight = 384.24amu Principal moments of inertia in cm(-1) A = 0.006321 B = 0.005027 C = 0.003286 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4428.316220 B = 5568.933824 C = 8519.310773 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.089 3.911 2 N -0.494 5.494 3 C 0.534 3.466 4 O -0.506 6.506 5 C 0.122 3.878 6 C 0.323 3.677 7 O -0.548 6.548 8 C 0.141 3.859 9 C -0.134 4.134 10 C -0.149 4.149 11 C 0.151 3.849 12 C -0.137 4.137 13 C -0.149 4.149 14 O -0.613 6.613 15 N -0.673 5.673 16 C 0.663 3.337 17 O -0.592 6.592 18 O -0.361 6.361 19 C 0.123 3.877 20 C -0.178 4.178 21 C -0.132 4.132 22 C -0.178 4.178 23 C 0.265 3.735 24 N -0.398 5.398 25 N -0.167 5.167 26 N -0.189 5.189 27 N -0.388 5.388 28 H 0.088 0.912 29 H 0.090 0.910 30 H 0.087 0.913 31 H 0.147 0.853 32 H 0.175 0.825 33 H 0.141 0.859 34 H 0.086 0.914 35 H 0.055 0.945 36 H 0.059 0.941 37 H 0.058 0.942 38 H 0.042 0.958 39 H 0.076 0.924 40 H 0.064 0.936 41 H 0.083 0.917 42 H 0.057 0.943 43 H 0.046 0.954 44 H 0.076 0.924 45 H 0.061 0.939 46 H 0.422 0.578 47 H 0.064 0.936 48 H 0.096 0.904 49 H 0.051 0.949 50 H 0.068 0.932 51 H 0.107 0.893 52 H 0.073 0.927 53 H 0.051 0.949 54 H 0.096 0.904 55 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.991 12.377 -2.436 13.231 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 -0.051 4.051 2 N -0.226 5.226 3 C 0.317 3.683 4 O -0.380 6.380 5 C 0.013 3.987 6 C 0.282 3.718 7 O -0.485 6.485 8 C 0.081 3.919 9 C -0.191 4.191 10 C -0.207 4.207 11 C 0.092 3.908 12 C -0.194 4.194 13 C -0.207 4.207 14 O -0.551 6.551 15 N -0.333 5.333 16 C 0.417 3.583 17 O -0.482 6.482 18 O -0.276 6.276 19 C 0.087 3.913 20 C -0.235 4.235 21 C -0.189 4.189 22 C -0.235 4.235 23 C -0.103 4.103 24 N -0.267 5.267 25 N -0.159 5.159 26 N -0.181 5.181 27 N -0.256 5.256 28 H 0.106 0.894 29 H 0.108 0.892 30 H 0.105 0.895 31 H 0.164 0.836 32 H 0.193 0.807 33 H 0.159 0.841 34 H 0.105 0.895 35 H 0.074 0.926 36 H 0.078 0.922 37 H 0.077 0.923 38 H 0.061 0.939 39 H 0.094 0.906 40 H 0.083 0.917 41 H 0.102 0.898 42 H 0.076 0.924 43 H 0.066 0.934 44 H 0.095 0.905 45 H 0.079 0.921 46 H 0.260 0.740 47 H 0.083 0.917 48 H 0.115 0.885 49 H 0.070 0.930 50 H 0.087 0.913 51 H 0.125 0.875 52 H 0.092 0.908 53 H 0.070 0.930 54 H 0.115 0.885 55 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 3.495 12.099 -2.757 12.892 hybrid contribution -0.016 0.115 -0.065 0.133 sum 3.479 12.214 -2.822 13.010 Atomic orbital electron populations 1.22028 0.74076 1.04596 1.04435 1.44404 1.08535 1.00812 1.68844 1.19991 0.87614 0.83206 0.77502 1.90747 1.68188 1.29787 1.49281 1.21515 0.88935 0.87353 1.00864 1.32498 0.38561 1.07053 0.93727 1.94891 1.51350 1.55291 1.46944 1.23376 0.92505 0.91766 0.84224 1.22363 0.95305 1.01711 0.99705 1.22482 1.02672 0.97381 0.98118 1.23263 0.92582 0.91400 0.83562 1.22380 0.94011 1.02257 1.00763 1.22474 1.02198 0.94989 1.01015 1.94918 1.53148 1.63224 1.43802 1.43923 1.68866 1.15265 1.05250 1.17937 0.75804 0.81275 0.83301 1.90920 1.54105 1.49452 1.53733 1.86300 1.79625 1.31732 1.29938 1.22505 0.96791 0.98116 0.73881 1.22460 0.95098 1.02827 1.03129 1.21875 1.02186 0.90762 1.04033 1.22447 0.99039 0.99732 1.02309 1.23032 0.89005 0.87560 1.10739 1.74774 1.11284 1.13388 1.27243 1.78034 1.21476 0.96601 1.19829 1.78090 0.93497 1.25424 1.21116 1.74799 1.28166 0.97368 1.25218 0.89361 0.89152 0.89464 0.83580 0.80738 0.84118 0.89542 0.92600 0.92194 0.92290 0.93926 0.90563 0.91746 0.89810 0.92401 0.93439 0.90522 0.92066 0.73973 0.91664 0.88538 0.92951 0.91278 0.87466 0.90788 0.93036 0.88537 0.92379 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 0.09 2.71 10.27 127.77 1.31 4.03 16 2 N -0.49 -18.82 3.10 -665.88 -2.07 -20.88 16 3 C 0.53 19.36 6.85 87.66 0.60 19.96 16 4 O -0.51 -18.18 16.28 -3.04 -0.05 -18.23 16 5 C 0.12 4.46 1.42 44.25 0.06 4.53 16 6 C 0.32 10.69 9.17 71.98 0.66 11.35 16 7 O -0.55 -24.46 13.34 -125.78 -1.68 -26.14 16 8 C 0.14 5.44 1.56 -10.38 -0.02 5.42 16 9 C -0.13 -4.17 7.78 71.98 0.56 -3.61 16 10 C -0.15 -5.77 7.77 71.98 0.56 -5.21 16 11 C 0.15 5.66 1.57 -10.37 -0.02 5.64 16 12 C -0.14 -4.07 7.78 71.98 0.56 -3.51 16 13 C -0.15 -5.30 7.79 71.98 0.56 -4.74 16 14 O -0.61 -27.32 14.24 -125.78 -1.79 -29.12 16 15 N -0.67 -23.02 4.33 -573.73 -2.48 -25.50 16 16 C 0.66 24.84 8.01 129.79 1.04 25.88 16 17 O -0.59 -25.56 11.54 19.79 0.23 -25.33 16 18 O -0.36 -11.65 9.94 -55.44 -0.55 -12.20 16 19 C 0.12 3.20 1.13 -10.79 -0.01 3.19 16 20 C -0.18 -4.53 8.37 71.98 0.60 -3.93 16 21 C -0.13 -2.28 8.85 71.98 0.64 -1.64 16 22 C -0.18 -4.87 8.37 71.98 0.60 -4.26 16 23 C 0.27 12.16 7.99 260.65 2.08 14.25 16 24 N -0.40 -18.96 6.62 -58.71 -0.39 -19.34 16 25 N -0.17 -8.76 13.46 37.02 0.50 -8.26 16 26 N -0.19 -10.12 13.46 37.02 0.50 -9.62 16 27 N -0.39 -19.50 11.76 -58.71 -0.69 -20.19 16 28 H 0.09 2.26 8.14 -2.38 -0.02 2.24 16 29 H 0.09 2.50 7.65 -2.39 -0.02 2.48 16 30 H 0.09 2.75 7.55 -2.39 -0.02 2.74 16 31 H 0.15 6.70 5.63 -2.39 -0.01 6.69 16 32 H 0.18 3.86 8.14 -2.39 -0.02 3.84 16 33 H 0.14 5.02 5.87 -2.39 -0.01 5.01 16 34 H 0.09 2.11 6.90 -2.39 -0.02 2.10 16 35 H 0.06 1.75 8.14 -2.39 -0.02 1.73 16 36 H 0.06 1.88 6.72 -2.39 -0.02 1.86 16 37 H 0.06 2.65 6.73 -2.39 -0.02 2.63 16 38 H 0.04 1.69 8.14 -2.38 -0.02 1.67 16 39 H 0.08 2.45 6.91 -2.39 -0.02 2.43 16 40 H 0.06 1.84 8.14 -2.39 -0.02 1.82 16 41 H 0.08 1.95 7.00 -2.39 -0.02 1.94 16 42 H 0.06 1.75 6.60 -2.39 -0.02 1.74 16 43 H 0.05 1.98 6.62 -2.38 -0.02 1.96 16 44 H 0.08 2.27 7.01 -2.39 -0.02 2.25 16 45 H 0.06 2.06 8.14 -2.39 -0.02 2.04 16 46 H 0.42 12.15 8.71 -92.71 -0.81 11.34 16 47 H 0.06 1.55 8.14 -2.39 -0.02 1.53 16 48 H 0.10 1.86 8.14 -2.39 -0.02 1.84 16 49 H 0.05 1.74 5.88 -2.39 -0.01 1.72 16 50 H 0.07 1.19 8.14 -2.38 -0.02 1.17 16 51 H 0.11 1.27 8.14 -2.38 -0.02 1.25 16 52 H 0.07 1.19 8.14 -2.39 -0.02 1.17 16 53 H 0.05 1.83 5.88 -2.39 -0.01 1.81 16 54 H 0.10 2.00 8.14 -2.39 -0.02 1.98 16 55 H 0.06 1.58 8.14 -2.39 -0.02 1.56 16 Total: -1.00 -74.99 430.29 0.04 -74.95 By element: Atomic # 1 Polarization: 73.80 SS G_CDS: -1.28 Total: 72.52 kcal Atomic # 6 Polarization: 57.55 SS G_CDS: 9.80 Total: 67.34 kcal Atomic # 7 Polarization: -99.16 SS G_CDS: -4.63 Total: -103.80 kcal Atomic # 8 Polarization: -107.18 SS G_CDS: -3.84 Total: -111.02 kcal Total: -74.99 0.04 -74.95 kcal The number of atoms in the molecule is 55 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. REAL300019828760.mol2 56 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 117.491 kcal (2) G-P(sol) polarization free energy of solvation -74.993 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 42.498 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.042 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -74.951 kcal (6) G-S(sol) free energy of system = (1) + (5) 42.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.33 seconds