Wall clock time and date at job start Mon Jan 13 2020 22:28:03 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 1.21922 * 1 3 3 O 1.21923 * 119.99980 * 2 1 4 4 C 1.50701 * 120.00064 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.54023 * 359.97438 * 4 2 1 6 6 O 1.21278 * 120.00058 * 243.82248 * 5 4 2 7 7 N 1.34774 * 120.00021 * 63.82334 * 5 4 2 8 8 C 1.46887 * 120.48066 * 174.31863 * 7 5 4 9 9 C 1.53317 * 108.77079 * 124.52764 * 8 7 5 10 10 C 1.52754 * 109.10739 * 52.53646 * 9 8 7 11 11 C 1.53417 * 113.48021 * 73.27707 * 10 9 8 12 12 C 1.53841 * 86.97569 * 139.83016 * 11 10 9 13 13 C 1.53005 * 113.60440 * 220.28214 * 12 11 10 14 Xx 1.57001 * 109.47142 * 184.99986 * 13 12 11 15 14 O 1.42002 * 119.99945 * 359.97438 * 14 13 12 16 15 O 1.41991 * 119.99876 * 179.97438 * 14 13 12 17 16 C 1.53399 * 113.52618 * 171.11277 * 10 9 8 18 17 C 1.52753 * 113.01016 * 302.24053 * 10 9 8 19 18 C 1.46882 * 120.47645 * 354.33553 * 7 5 4 20 19 C 1.53172 * 109.54356 * 120.17353 * 4 2 1 21 20 C 1.53288 * 109.06116 * 176.85501 * 20 4 2 22 21 O 1.42905 * 109.45614 * 302.44315 * 21 20 4 23 22 C 1.42907 * 114.10143 * 61.16265 * 22 21 20 24 23 C 1.53096 * 109.41138 * 298.84217 * 23 22 21 25 24 H 1.09009 * 109.58846 * 4.73794 * 8 7 5 26 25 H 1.09003 * 109.70603 * 244.38296 * 8 7 5 27 26 H 1.09006 * 109.52795 * 292.65363 * 9 8 7 28 27 H 1.08996 * 109.59894 * 172.46866 * 9 8 7 29 28 H 1.09001 * 113.62937 * 25.30395 * 11 10 9 30 29 H 1.09005 * 113.70864 * 254.36464 * 11 10 9 31 30 H 1.08994 * 113.60339 * 89.41099 * 12 11 10 32 31 H 1.08999 * 109.46793 * 304.99698 * 13 12 11 33 32 H 1.08997 * 109.46999 * 64.99489 * 13 12 11 34 33 H 0.96693 * 113.99979 * 180.02562 * 15 14 13 35 34 H 0.96708 * 113.99828 * 180.02562 * 16 14 13 36 35 H 1.09002 * 113.63100 * 105.69324 * 17 10 9 37 36 H 1.09002 * 113.62866 * 334.73548 * 17 10 9 38 37 H 1.08997 * 109.53759 * 177.64165 * 18 10 9 39 38 H 1.09001 * 109.53088 * 297.86463 * 18 10 9 40 39 H 1.08993 * 109.59248 * 355.25111 * 19 7 5 41 40 H 1.09008 * 109.58662 * 115.54201 * 19 7 5 42 41 H 1.08994 * 109.52357 * 296.83996 * 20 4 2 43 42 H 1.08997 * 109.52299 * 57.03370 * 20 4 2 44 43 H 1.08997 * 109.45962 * 182.45209 * 21 20 4 45 44 H 1.09000 * 109.46866 * 62.44567 * 21 20 4 46 45 H 1.08990 * 109.48719 * 178.85529 * 23 22 21 47 46 H 1.09006 * 109.48545 * 58.82283 * 23 22 21 48 47 H 1.09001 * 109.51888 * 297.69783 * 24 23 22 49 48 H 1.08995 * 109.57186 * 177.54235 * 24 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9948 -2.4517 -0.0005 6 8 0.9543 -3.2140 0.9420 7 7 0.1654 -2.6301 -1.0476 8 6 -0.7039 -3.8121 -1.1167 9 6 -2.1559 -3.3479 -1.2804 10 6 -2.2421 -2.3825 -2.4610 11 6 -2.1162 -3.0726 -3.8254 12 6 -3.2199 -2.1205 -4.3175 13 6 -4.2424 -2.7912 -5.2372 14 8 -5.1027 -0.3528 -5.3943 15 8 -6.2906 -2.0940 -6.6616 16 6 -3.6805 -2.0213 -2.8529 17 6 -1.3290 -1.1676 -2.3069 18 6 0.1179 -1.6455 -2.1365 19 6 2.8573 -1.3855 -1.2485 20 6 3.6769 -2.6799 -1.1986 21 8 4.4530 -2.7059 0.0010 22 6 3.6756 -2.6796 1.1998 23 6 2.8573 -1.3865 1.2473 24 1 -0.6067 -4.3914 -0.1984 25 1 -0.4190 -4.4286 -1.9694 26 1 -2.4812 -2.8418 -0.3714 27 1 -2.7965 -4.2098 -1.4668 28 1 -2.4161 -4.1205 -3.8142 29 1 -1.1531 -2.9129 -4.3103 30 1 -2.8390 -1.1819 -4.7198 31 1 -3.7252 -3.2616 -6.0735 32 1 -4.7925 -3.5480 -4.6781 33 1 -5.7651 0.2369 -5.7796 34 1 -6.8550 -1.3610 -6.9434 35 1 -3.9751 -1.0151 -2.5548 36 1 -4.4128 -2.7786 -2.5730 37 1 -1.4034 -0.5406 -3.1953 38 1 -1.6293 -0.5951 -1.4293 39 1 0.7563 -0.7971 -1.8902 40 1 0.4638 -2.1067 -3.0617 41 1 2.2303 -1.3831 -2.1401 42 1 3.5309 -0.5290 -1.2733 43 1 4.3407 -2.7229 -2.0620 44 1 3.0037 -3.5370 -1.2147 45 1 4.3383 -2.7223 2.0640 46 1 3.0022 -3.5367 1.2153 47 1 3.5310 -0.5300 1.2728 48 1 2.2305 -1.3837 2.1390 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850803.mol2 49 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 22:28:03 Heat of formation + Delta-G solvation = -142.119160 kcal Electronic energy + Delta-G solvation = -33344.948708 eV Core-core repulsion = 28826.373287 eV Total energy + Delta-G solvation = -4518.575421 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.196 amu Computer time = 1.49 seconds Orbital eigenvalues (eV) -42.51142 -41.36286 -39.25870 -39.13804 -37.11106 -34.94203 -34.65738 -32.94419 -32.68745 -32.18242 -32.13512 -31.80225 -28.86145 -27.19038 -26.92079 -25.08946 -24.76684 -24.12038 -22.51453 -21.57925 -21.06361 -20.04545 -18.79146 -17.75702 -17.54123 -17.13893 -16.90067 -16.66860 -16.31240 -15.96886 -15.92269 -15.62155 -15.53820 -15.41846 -15.29712 -15.03304 -14.75988 -14.69978 -14.50426 -14.25712 -13.93377 -13.90879 -13.47736 -13.37978 -13.22587 -13.03515 -12.83848 -12.39764 -12.27674 -12.26285 -12.11493 -11.87608 -11.70477 -11.38549 -11.30612 -11.05422 -10.92743 -10.83631 -10.82272 -10.51606 -10.30596 -10.15654 -9.90265 -9.51135 -9.37189 -6.31371 -1.81960 1.62401 2.18273 2.85812 2.86811 2.89310 3.12980 3.21010 3.43943 3.52577 3.55208 3.73657 3.80859 3.83323 3.88230 3.93766 4.02510 4.08822 4.17233 4.23850 4.24520 4.41679 4.43006 4.47223 4.50564 4.60950 4.63082 4.65588 4.67731 4.67799 4.77796 4.81905 4.84654 4.90697 4.95100 4.98771 5.03731 5.09295 5.15294 5.18686 5.26020 5.39444 5.56320 5.76935 6.14587 6.40656 6.61851 6.79740 7.22944 7.96398 8.30318 Molecular weight = 327.20amu Principal moments of inertia in cm(-1) A = 0.021210 B = 0.003639 C = 0.003468 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1319.784093 B = 7692.326656 C = 8071.630732 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.498 3.502 3 O -0.728 6.728 4 C -0.151 4.151 5 C 0.551 3.449 6 O -0.585 6.585 7 N -0.592 5.592 8 C 0.105 3.895 9 C -0.108 4.108 10 C -0.077 4.077 11 C -0.066 4.066 12 C -0.167 4.167 13 C 0.405 3.595 14 O -0.754 6.754 15 O -0.797 6.797 16 C -0.129 4.129 17 C -0.107 4.107 18 C 0.113 3.887 19 C -0.136 4.136 20 C 0.068 3.932 21 O -0.392 6.392 22 C 0.069 3.931 23 C -0.116 4.116 24 H 0.070 0.930 25 H 0.112 0.888 26 H 0.029 0.971 27 H 0.125 0.875 28 H 0.154 0.846 29 H 0.112 0.888 30 H 0.117 0.883 31 H 0.191 0.809 32 H 0.186 0.814 33 H 0.322 0.678 34 H 0.323 0.677 35 H 0.040 0.960 36 H 0.124 0.876 37 H 0.071 0.929 38 H 0.037 0.963 39 H 0.058 0.942 40 H 0.103 0.897 41 H 0.096 0.904 42 H 0.062 0.938 43 H 0.130 0.870 44 H 0.052 0.948 45 H 0.112 0.888 46 H 0.064 0.936 47 H 0.059 0.941 48 H 0.048 0.952 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.365 -18.395 -10.680 21.314 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 -0.618 6.618 2 C 0.335 3.665 3 O -0.646 6.646 4 C -0.156 4.156 5 C 0.340 3.660 6 O -0.467 6.467 7 N -0.323 5.323 8 C -0.016 4.016 9 C -0.146 4.146 10 C -0.077 4.077 11 C -0.102 4.102 12 C -0.185 4.185 13 C 0.367 3.633 14 O -0.586 6.586 15 O -0.629 6.629 16 C -0.166 4.166 17 C -0.145 4.145 18 C -0.009 4.009 19 C -0.174 4.174 20 C -0.009 4.009 21 O -0.311 6.311 22 C -0.008 4.008 23 C -0.154 4.154 24 H 0.088 0.912 25 H 0.130 0.870 26 H 0.048 0.952 27 H 0.143 0.857 28 H 0.171 0.829 29 H 0.130 0.870 30 H 0.135 0.865 31 H 0.208 0.792 32 H 0.203 0.797 33 H 0.155 0.845 34 H 0.156 0.844 35 H 0.059 0.941 36 H 0.142 0.858 37 H 0.090 0.910 38 H 0.056 0.944 39 H 0.076 0.924 40 H 0.121 0.879 41 H 0.114 0.886 42 H 0.081 0.919 43 H 0.148 0.852 44 H 0.070 0.930 45 H 0.130 0.870 46 H 0.082 0.918 47 H 0.078 0.922 48 H 0.067 0.933 Dipole moment (debyes) X Y Z Total from point charges -0.397 -19.539 -9.651 21.796 hybrid contribution -1.552 2.812 0.281 3.224 sum -1.948 -16.727 -9.370 19.271 Atomic orbital electron populations 1.90639 1.18315 1.90816 1.61994 1.18316 0.86089 0.86631 0.75445 1.90620 1.74497 1.35945 1.63535 1.21945 0.97072 0.97387 0.99212 1.20077 0.80853 0.83606 0.81452 1.90484 1.72496 1.48578 1.35180 1.47781 1.39323 1.23825 1.21330 1.21860 0.89517 0.86537 1.03704 1.21833 0.96344 0.99606 0.96821 1.21377 0.95387 0.95249 0.95720 1.23378 0.95762 0.99531 0.91565 1.23971 0.95963 1.03905 0.94671 1.33016 0.70931 0.62293 0.97025 1.93444 1.52136 1.38831 1.74181 1.93359 1.59059 1.32285 1.78173 1.23297 0.96648 1.02926 0.93713 1.21562 0.94488 0.97138 1.01305 1.21930 0.97889 0.91701 0.89366 1.22367 0.98544 1.00387 0.96059 1.22756 0.95206 0.94569 0.88322 1.87822 1.34244 1.94653 1.14338 1.22679 0.94613 0.95521 0.87964 1.21733 0.97753 0.99975 0.95936 0.91193 0.86991 0.95243 0.85672 0.82852 0.86964 0.86500 0.79152 0.79692 0.84453 0.84422 0.94068 0.85792 0.91020 0.94425 0.92385 0.87926 0.88555 0.91889 0.85225 0.93008 0.87016 0.91759 0.92207 0.93312 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.70 -45.35 13.40 19.05 0.26 -45.09 16 2 C 0.50 30.50 5.05 71.24 0.36 30.86 16 3 O -0.73 -50.25 17.58 19.04 0.33 -49.92 16 4 C -0.15 -7.20 0.43 -53.56 -0.02 -7.22 16 5 C 0.55 24.06 4.53 87.66 0.40 24.46 16 6 O -0.59 -27.23 13.39 -3.02 -0.04 -27.27 16 7 N -0.59 -20.14 2.82 -818.60 -2.31 -22.45 16 8 C 0.10 2.42 6.30 86.41 0.54 2.97 16 9 C -0.11 -2.06 5.25 30.62 0.16 -1.90 16 10 C -0.08 -1.36 0.75 -52.07 -0.04 -1.40 16 11 C -0.07 -0.27 6.41 31.02 0.20 -0.07 16 12 C -0.17 -1.65 2.96 -10.22 -0.03 -1.68 16 13 C 0.41 2.13 9.53 71.98 0.69 2.81 16 14 O -0.75 -26.79 16.53 -127.47 -2.11 -28.90 16 15 O -0.80 -27.28 17.78 -127.47 -2.27 -29.55 16 16 C -0.13 -2.07 6.78 31.02 0.21 -1.86 16 17 C -0.11 -3.30 4.99 30.62 0.15 -3.14 16 18 C 0.11 3.64 3.55 86.42 0.31 3.94 16 19 C -0.14 -5.25 4.54 30.75 0.14 -5.11 16 20 C 0.07 2.08 6.62 72.08 0.48 2.56 16 21 O -0.39 -13.83 10.77 -148.98 -1.60 -15.43 16 22 C 0.07 2.54 6.56 72.01 0.47 3.01 16 23 C -0.12 -5.34 4.49 30.69 0.14 -5.21 16 24 H 0.07 1.93 6.98 -2.38 -0.02 1.91 16 25 H 0.11 1.46 8.06 -2.39 -0.02 1.44 16 26 H 0.03 0.84 8.14 -2.38 -0.02 0.82 16 27 H 0.13 1.06 8.12 -2.39 -0.02 1.04 16 28 H 0.15 -0.96 8.03 -2.39 -0.02 -0.98 16 29 H 0.11 0.30 7.34 -2.38 -0.02 0.28 16 30 H 0.12 2.03 7.19 -2.39 -0.02 2.01 16 31 H 0.19 -0.98 8.14 -2.39 -0.02 -1.00 16 32 H 0.19 -0.76 7.84 -2.39 -0.02 -0.78 16 33 H 0.32 10.97 8.90 -74.06 -0.66 10.31 16 34 H 0.32 10.56 8.90 -74.05 -0.66 9.90 16 35 H 0.04 1.07 8.09 -2.39 -0.02 1.05 16 36 H 0.12 1.13 7.85 -2.39 -0.02 1.11 16 37 H 0.07 2.06 7.30 -2.39 -0.02 2.04 16 38 H 0.04 1.66 6.49 -2.39 -0.02 1.65 16 39 H 0.06 2.49 3.16 -2.39 -0.01 2.48 16 40 H 0.10 2.16 7.34 -2.38 -0.02 2.14 16 41 H 0.10 3.30 4.77 -2.39 -0.01 3.29 16 42 H 0.06 2.70 8.03 -2.39 -0.02 2.68 16 43 H 0.13 2.96 8.14 -2.39 -0.02 2.94 16 44 H 0.05 1.51 7.38 -2.39 -0.02 1.49 16 45 H 0.11 3.51 8.14 -2.39 -0.02 3.49 16 46 H 0.06 2.47 5.95 -2.38 -0.01 2.45 16 47 H 0.06 2.90 8.03 -2.39 -0.02 2.88 16 48 H 0.05 2.39 7.97 -2.39 -0.02 2.38 16 Total: -1.00 -113.25 357.31 -5.31 -118.56 By element: Atomic # 1 Polarization: 58.77 SS G_CDS: -1.72 Total: 57.05 kcal Atomic # 6 Polarization: 38.86 SS G_CDS: 4.15 Total: 43.01 kcal Atomic # 7 Polarization: -20.14 SS G_CDS: -2.31 Total: -22.45 kcal Atomic # 8 Polarization: -190.74 SS G_CDS: -5.43 Total: -196.17 kcal Total: -113.25 -5.31 -118.56 kcal The number of atoms in the molecule is 48 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. REAL300009850803.mol2 49 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 -23.562 kcal (2) G-P(sol) polarization free energy of solvation -113.251 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -136.813 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.306 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.557 kcal (6) G-S(sol) free energy of system = (1) + (5) -142.119 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.49 seconds