Wall clock time and date at job start Mon Jan 13 2020 22:01:02 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 1.21916 * 1 3 3 O 1.21930 * 119.99767 * 2 1 4 4 C 1.50694 * 120.00448 * 179.97438 * 2 1 3 5 5 C 1.50698 * 110.35779 * 53.48397 * 4 2 1 6 6 O 1.21288 * 119.99816 * 241.99952 * 5 4 2 7 7 N 1.34774 * 120.00111 * 61.99856 * 5 4 2 8 8 C 1.47597 * 118.64470 * 4.72073 * 7 5 4 9 9 C 1.53602 * 112.33926 * 222.03886 * 8 7 5 10 10 C 1.50879 * 109.95629 * 40.83225 * 9 8 7 11 11 C 1.52562 * 109.36142 * 268.02524 * 10 9 8 12 Xx 1.56992 * 108.51870 * 206.26642 * 11 10 9 13 12 O 1.41997 * 120.00252 * 235.23488 * 12 11 10 14 13 O 1.42005 * 119.99988 * 55.22667 * 12 11 10 15 14 C 1.47098 * 114.32755 * 85.00673 * 11 10 9 16 15 C 1.44583 * 118.64366 * 184.98791 * 7 5 4 17 16 C 1.54582 * 110.40121 * 291.15545 * 4 2 1 18 17 C 1.56191 * 104.51759 * 241.23479 * 17 4 2 19 18 C 1.55929 * 104.45654 * 289.64083 * 18 17 4 20 19 C 1.56529 * 104.82393 * 70.04759 * 19 18 17 21 20 C 1.55925 * 103.72351 * 0.40921 * 20 19 18 22 21 C 1.56951 * 101.41325 * 33.47708 * 21 20 19 23 22 H 1.09005 * 108.94735 * 342.83718 * 8 7 5 24 23 H 1.08995 * 108.94915 * 101.46377 * 8 7 5 25 24 H 1.08998 * 109.51000 * 280.63543 * 9 8 7 26 25 H 1.09011 * 109.36528 * 160.93544 * 9 8 7 27 26 H 1.08999 * 109.49052 * 148.05337 * 10 9 8 28 27 H 1.09008 * 109.50787 * 28.00060 * 10 9 8 29 28 H 1.09009 * 108.38611 * 323.84930 * 11 10 9 30 29 H 0.96701 * 114.00326 * 179.97438 * 13 12 11 31 30 H 0.96702 * 113.99820 * 180.02562 * 14 12 11 32 31 H 1.09002 * 109.33120 * 176.94408 * 15 11 10 33 32 H 1.09000 * 109.32508 * 57.46419 * 15 11 10 34 33 H 1.09001 * 109.44931 * 209.29325 * 16 7 5 35 34 H 1.09002 * 109.44695 * 329.21349 * 16 7 5 36 35 H 1.09001 * 110.40510 * 0.02562 * 17 4 2 37 36 H 1.09002 * 110.39946 * 122.41742 * 17 4 2 38 37 H 1.08995 * 115.91638 * 159.99108 * 18 17 4 39 38 H 1.08995 * 110.40517 * 189.11414 * 19 18 17 40 39 H 1.09005 * 110.39910 * 311.41250 * 19 18 17 41 40 H 1.08998 * 111.30423 * 241.69740 * 20 19 18 42 41 H 1.09004 * 110.37917 * 118.67046 * 20 19 18 43 42 H 1.09003 * 115.92306 * 160.30245 * 21 20 19 44 43 H 1.08996 * 112.02130 * 62.98039 * 22 21 20 45 44 H 1.09004 * 112.02512 * 189.50091 * 22 21 20 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 1.0560 0.0000 4 6 1.9727 -1.3050 0.0006 5 6 1.5068 -2.1799 -1.1345 6 8 0.9935 -3.2537 -0.9012 7 7 1.6606 -1.7692 -2.4089 8 6 2.3830 -0.5075 -2.6634 9 6 1.7046 0.3457 -3.7455 10 6 0.2068 0.3071 -3.5679 11 6 -0.3732 -0.8260 -4.4089 12 8 -2.9043 -1.3764 -4.4415 13 8 -2.1605 0.7562 -5.4152 14 6 -0.3527 -2.1412 -3.7503 15 6 1.1060 -2.5796 -3.4700 16 6 1.7894 -2.0325 1.3521 17 6 3.2337 -2.1433 1.9362 18 6 3.9448 -3.1864 1.0209 19 6 4.1237 -2.4576 -0.3528 20 6 3.5068 -1.0470 -0.1063 21 6 3.8670 -0.8099 1.4029 22 1 2.4296 0.0666 -1.7379 23 1 3.3981 -0.7396 -2.9853 24 1 1.9620 -0.0436 -4.7305 25 1 2.0518 1.3759 -3.6641 26 1 -0.2223 1.2558 -3.8904 27 1 -0.0310 0.1388 -2.5175 28 1 0.1977 -0.8938 -5.3350 29 1 -3.7845 -1.0711 -4.7004 30 1 -3.1019 0.8862 -5.5940 31 1 -0.8323 -2.8760 -4.3969 32 1 -0.8988 -2.0818 -2.8089 33 1 1.7030 -2.4531 -4.3732 34 1 1.1188 -3.6276 -3.1707 35 1 1.1538 -1.4465 2.0160 36 1 1.3642 -3.0239 1.1954 37 1 3.3013 -2.3125 3.0108 38 1 4.9140 -3.4598 1.4380 39 1 3.3212 -4.0720 0.8984 40 1 3.5858 -2.9739 -1.1479 41 1 5.1813 -2.3716 -0.6020 42 1 3.8112 -0.2655 -0.8026 43 1 4.9442 -0.7753 1.5654 44 1 3.3684 0.0704 1.8087 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850722.mol2 45 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 22:01:02 Heat of formation + Delta-G solvation = -120.613630 kcal Electronic energy + Delta-G solvation = -29785.195968 eV Core-core repulsion = 25741.772908 eV Total energy + Delta-G solvation = -4043.423060 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.09 seconds Orbital eigenvalues (eV) -42.81790 -40.44935 -39.05975 -38.53403 -35.29618 -34.85635 -34.15470 -32.84829 -32.27482 -31.63327 -30.52726 -28.83961 -27.99603 -26.50732 -24.42885 -23.28611 -21.89141 -21.43715 -20.74090 -20.42891 -19.27732 -17.94191 -17.62502 -17.49269 -16.69279 -16.38019 -16.12410 -15.94193 -15.59230 -15.34961 -15.25740 -15.04524 -14.80291 -14.60881 -14.58337 -14.19226 -13.92277 -13.50416 -13.37342 -13.14848 -12.83776 -12.63944 -12.50055 -12.41296 -12.20988 -12.06537 -11.91880 -11.78310 -11.63937 -11.41975 -11.19060 -10.98528 -10.89439 -10.72433 -10.27948 -10.19509 -10.02390 -9.85072 -9.43033 -6.38989 -2.02188 1.45432 1.85332 2.62415 2.87562 2.92337 3.02338 3.35168 3.46580 3.55051 3.56473 3.66171 3.71227 3.78552 4.03482 4.07073 4.10400 4.21967 4.24145 4.30471 4.32475 4.45819 4.51127 4.53485 4.55490 4.63717 4.67007 4.77531 4.83502 4.88983 4.96130 4.96706 4.99407 5.09855 5.11269 5.16281 5.23251 5.26877 5.42972 5.49037 5.54291 6.02798 6.59083 6.76569 7.02284 8.01677 8.36610 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.021434 B = 0.006365 C = 0.006072 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1306.039013 B = 4397.894016 C = 4610.289915 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.739 6.739 2 C 0.508 3.492 3 O -0.700 6.700 4 C -0.152 4.152 5 C 0.553 3.447 6 O -0.569 6.569 7 N -0.612 5.612 8 C 0.058 3.942 9 C -0.102 4.102 10 C -0.180 4.180 11 C 0.407 3.593 12 O -0.786 6.786 13 O -0.769 6.769 14 C -0.201 4.201 15 C 0.151 3.849 16 C -0.101 4.101 17 C -0.099 4.099 18 C -0.109 4.109 19 C -0.117 4.117 20 C -0.070 4.070 21 C -0.116 4.116 22 H 0.092 0.908 23 H 0.129 0.871 24 H 0.142 0.858 25 H 0.122 0.878 26 H 0.114 0.886 27 H 0.058 0.942 28 H 0.207 0.793 29 H 0.317 0.683 30 H 0.322 0.678 31 H 0.141 0.859 32 H 0.054 0.946 33 H 0.167 0.833 34 H 0.126 0.874 35 H 0.021 0.979 36 H 0.068 0.932 37 H 0.115 0.885 38 H 0.095 0.905 39 H 0.051 0.949 40 H 0.056 0.944 41 H 0.101 0.899 42 H 0.112 0.888 43 H 0.103 0.897 44 H 0.037 0.963 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.326 -7.785 -7.917 20.579 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 -0.658 6.658 2 C 0.346 3.654 3 O -0.616 6.616 4 C -0.158 4.158 5 C 0.343 3.657 6 O -0.449 6.449 7 N -0.343 5.343 8 C -0.062 4.062 9 C -0.139 4.139 10 C -0.217 4.217 11 C 0.386 3.614 12 O -0.617 6.617 13 O -0.601 6.601 14 C -0.239 4.239 15 C 0.028 3.972 16 C -0.139 4.139 17 C -0.117 4.117 18 C -0.146 4.146 19 C -0.155 4.155 20 C -0.088 4.088 21 C -0.153 4.153 22 H 0.110 0.890 23 H 0.147 0.853 24 H 0.160 0.840 25 H 0.140 0.860 26 H 0.132 0.868 27 H 0.077 0.923 28 H 0.224 0.776 29 H 0.150 0.850 30 H 0.155 0.845 31 H 0.159 0.841 32 H 0.072 0.928 33 H 0.184 0.816 34 H 0.144 0.856 35 H 0.039 0.961 36 H 0.087 0.913 37 H 0.133 0.867 38 H 0.113 0.887 39 H 0.070 0.930 40 H 0.074 0.926 41 H 0.120 0.880 42 H 0.129 0.871 43 H 0.121 0.879 44 H 0.056 0.944 Dipole moment (debyes) X Y Z Total from point charges 18.383 -8.356 -7.446 21.522 hybrid contribution -3.462 0.788 0.437 3.577 sum 14.921 -7.568 -7.009 18.139 Atomic orbital electron populations 1.90696 1.20673 1.91097 1.63294 1.18216 0.85329 0.86965 0.74929 1.90593 1.73724 1.34971 1.62347 1.23053 1.00113 0.97957 0.94646 1.20288 0.75579 0.85156 0.84656 1.90553 1.45310 1.24497 1.84495 1.47866 1.56553 1.24405 1.05486 1.23068 0.96873 0.83724 1.02581 1.21719 0.85828 1.04531 1.01825 1.22404 0.98181 1.00448 1.00639 1.31383 0.34160 0.93315 1.02501 1.93541 1.27725 1.53338 1.87067 1.93477 1.22781 1.55582 1.88254 1.22819 1.01457 0.96161 1.03509 1.21797 0.85029 0.96985 0.93421 1.22505 0.98585 0.99120 0.93695 1.23703 0.92186 0.96485 0.99368 1.22855 1.00721 0.96478 0.94584 1.23067 1.01849 0.93496 0.97059 1.23593 0.88934 0.97844 0.98461 1.23494 1.01007 0.96061 0.94767 0.89010 0.85339 0.84043 0.86020 0.86826 0.92268 0.77639 0.85023 0.84497 0.84149 0.92765 0.81585 0.85582 0.96054 0.91317 0.86721 0.88665 0.93036 0.92584 0.88041 0.87051 0.87883 0.94414 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.74 -51.68 17.00 19.07 0.32 -51.36 16 2 C 0.51 29.70 4.55 71.23 0.32 30.03 16 3 O -0.70 -42.54 15.18 19.02 0.29 -42.25 16 4 C -0.15 -6.78 0.28 -52.12 -0.01 -6.80 16 5 C 0.55 22.47 4.07 87.66 0.36 22.82 16 6 O -0.57 -25.70 14.68 -3.06 -0.04 -25.74 16 7 N -0.61 -17.87 2.20 -818.85 -1.80 -19.67 16 8 C 0.06 1.45 4.35 86.37 0.38 1.83 16 9 C -0.10 -2.00 5.70 30.11 0.17 -1.83 16 10 C -0.18 -5.81 5.39 29.76 0.16 -5.65 16 11 C 0.41 11.39 5.17 28.61 0.15 11.54 16 12 O -0.79 -39.36 16.57 -127.47 -2.11 -41.47 16 13 O -0.77 -36.08 17.03 -127.47 -2.17 -38.25 16 14 C -0.20 -5.71 4.43 29.40 0.13 -5.58 16 15 C 0.15 3.01 5.42 87.37 0.47 3.49 16 16 C -0.10 -4.47 5.45 32.24 0.18 -4.29 16 17 C -0.10 -3.18 5.20 -7.28 -0.04 -3.22 16 18 C -0.11 -2.81 6.25 32.84 0.21 -2.60 16 19 C -0.12 -2.94 6.14 32.84 0.20 -2.74 16 20 C -0.07 -2.34 2.65 -7.38 -0.02 -2.36 16 21 C -0.12 -3.84 6.28 33.37 0.21 -3.63 16 22 H 0.09 3.35 2.28 -2.38 -0.01 3.35 16 23 H 0.13 1.87 8.11 -2.39 -0.02 1.85 16 24 H 0.14 0.89 7.31 -2.39 -0.02 0.88 16 25 H 0.12 2.30 8.14 -2.38 -0.02 2.28 16 26 H 0.11 4.07 7.46 -2.39 -0.02 4.05 16 27 H 0.06 2.75 6.41 -2.38 -0.02 2.74 16 28 H 0.21 2.59 7.35 -2.38 -0.02 2.58 16 29 H 0.32 14.73 8.90 -74.06 -0.66 14.07 16 30 H 0.32 14.09 8.90 -74.06 -0.66 13.43 16 31 H 0.14 3.50 7.94 -2.39 -0.02 3.49 16 32 H 0.05 2.32 8.14 -2.39 -0.02 2.30 16 33 H 0.17 0.90 8.07 -2.39 -0.02 0.88 16 34 H 0.13 2.61 7.24 -2.39 -0.02 2.59 16 35 H 0.02 1.06 7.72 -2.39 -0.02 1.04 16 36 H 0.07 3.13 6.19 -2.39 -0.01 3.11 16 37 H 0.11 3.15 8.14 -2.39 -0.02 3.13 16 38 H 0.09 1.81 8.14 -2.39 -0.02 1.79 16 39 H 0.05 1.46 7.84 -2.38 -0.02 1.44 16 40 H 0.06 1.48 6.16 -2.39 -0.01 1.46 16 41 H 0.10 1.80 8.14 -2.38 -0.02 1.78 16 42 H 0.11 3.58 5.87 -2.39 -0.01 3.57 16 43 H 0.10 2.57 8.14 -2.39 -0.02 2.55 16 44 H 0.04 1.56 7.50 -2.38 -0.02 1.54 16 Total: -1.00 -107.51 324.07 -4.34 -111.84 By element: Atomic # 1 Polarization: 77.58 SS G_CDS: -1.68 Total: 75.89 kcal Atomic # 6 Polarization: 28.15 SS G_CDS: 2.86 Total: 31.01 kcal Atomic # 7 Polarization: -17.87 SS G_CDS: -1.80 Total: -19.67 kcal Atomic # 8 Polarization: -195.36 SS G_CDS: -3.71 Total: -199.08 kcal Total: -107.51 -4.34 -111.84 kcal The number of atoms in the molecule is 44 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. REAL300009850722.mol2 45 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 -8.769 kcal (2) G-P(sol) polarization free energy of solvation -107.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -116.278 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.336 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.844 kcal (6) G-S(sol) free energy of system = (1) + (5) -120.614 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds