Wall clock time and date at job start Mon Jan 13 2020 22:46:31 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 1.21921 * 1 3 3 O 1.21920 * 120.00020 * 2 1 4 4 C 1.50704 * 120.00009 * 179.97438 * 2 1 3 5 5 C 1.50705 * 109.54070 * 0.02562 * 4 2 1 6 6 O 1.21281 * 119.99746 * 239.82214 * 5 4 2 7 7 N 1.34773 * 119.99988 * 59.81903 * 5 4 2 8 8 C 1.47536 * 125.66271 * 0.03185 * 7 5 4 9 9 C 1.55134 * 104.99860 * 203.90701 * 8 7 5 10 10 C 1.53956 * 101.42338 * 324.25373 * 9 8 7 11 11 C 1.52496 * 115.79875 * 163.38274 * 10 9 8 12 12 C 1.54019 * 86.68140 * 93.33472 * 11 10 9 13 13 C 1.52998 * 113.64422 * 139.08994 * 12 11 10 14 Xx 1.57004 * 109.47002 * 87.20924 * 13 12 11 15 14 O 1.41996 * 120.00129 * 359.97438 * 14 13 12 16 15 O 1.41999 * 119.99683 * 179.97438 * 14 13 12 17 16 C 1.52507 * 115.78918 * 264.89780 * 10 9 8 18 17 C 1.47338 * 125.65696 * 179.97438 * 7 5 4 19 18 C 1.53178 * 109.61512 * 120.22188 * 4 2 1 20 19 C 1.53092 * 109.16163 * 176.89263 * 19 4 2 21 20 O 1.42901 * 109.41337 * 302.39309 * 20 19 4 22 21 C 1.42901 * 114.09978 * 61.15868 * 21 20 19 23 22 C 1.53089 * 109.41754 * 298.84274 * 22 21 20 24 23 H 1.09009 * 110.32664 * 322.78124 * 8 7 5 25 24 H 1.08999 * 110.33986 * 84.91621 * 8 7 5 26 25 H 1.08998 * 111.03455 * 206.22025 * 9 8 7 27 26 H 1.08998 * 111.03536 * 82.28563 * 9 8 7 28 27 H 1.09000 * 113.67984 * 207.77859 * 11 10 9 29 28 H 1.09002 * 113.67990 * 338.88717 * 11 10 9 30 29 H 1.09004 * 113.57025 * 269.85358 * 12 11 10 31 30 H 1.09001 * 109.46896 * 207.20704 * 13 12 11 32 31 H 1.08992 * 109.47186 * 327.20981 * 13 12 11 33 32 H 0.96697 * 114.00055 * 180.02562 * 15 14 13 34 33 H 0.96703 * 113.99377 * 179.97438 * 16 14 13 35 34 H 1.08992 * 113.67812 * 21.10742 * 17 10 9 36 35 H 1.08996 * 113.67622 * 152.21142 * 17 10 9 37 36 H 1.09004 * 109.97508 * 58.70566 * 18 7 5 38 37 H 1.09002 * 109.98015 * 297.41620 * 18 7 5 39 38 H 1.08996 * 109.51975 * 296.79655 * 19 4 2 40 39 H 1.08996 * 109.51904 * 56.98699 * 19 4 2 41 40 H 1.08995 * 109.48246 * 182.40978 * 20 19 4 42 41 H 1.08998 * 109.48707 * 62.37915 * 20 19 4 43 42 H 1.08999 * 109.48244 * 178.85553 * 22 21 20 44 43 H 1.09003 * 109.48867 * 58.82970 * 22 21 20 45 44 H 1.09010 * 109.51725 * 297.70327 * 23 22 21 46 45 H 1.08994 * 109.52368 * 177.51663 * 23 22 21 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 -2.4518 0.0005 6 8 1.0027 -3.2556 0.9086 7 7 0.1115 -2.5840 -1.0088 8 6 -0.0073 -1.6835 -2.1714 9 6 -1.4650 -1.8628 -2.6709 10 6 -1.6953 -3.3621 -2.4075 11 6 -3.1496 -3.8210 -2.4120 12 6 -2.9456 -4.1568 -3.9012 13 6 -3.6010 -5.4714 -4.3292 14 8 -5.6197 -3.8861 -4.6790 15 8 -5.9114 -6.2762 -5.1806 16 6 -1.4428 -4.2901 -3.5911 17 6 -0.8951 -3.6525 -1.1348 18 6 2.8588 -1.3879 -1.2462 19 6 3.6769 -2.6809 -1.1963 20 8 4.4530 -2.7059 0.0034 21 6 3.6755 -2.6786 1.2020 22 6 2.8572 -1.3856 1.2486 23 1 0.1652 -0.6504 -1.8694 24 1 0.6996 -1.9732 -2.9489 25 1 -1.5451 -1.6356 -3.7339 26 1 -2.1559 -1.2528 -2.0889 27 1 -3.3347 -4.6950 -1.7875 28 1 -3.8633 -3.0156 -2.2386 29 1 -3.1808 -3.3295 -4.5708 30 1 -3.0582 -5.8888 -5.1773 31 1 -3.5759 -6.1771 -3.4989 32 1 -6.5448 -3.8198 -4.9526 33 1 -6.8125 -6.0133 -5.4130 34 1 -0.7979 -3.8582 -4.3562 35 1 -1.1433 -5.2973 -3.3014 36 1 -1.5572 -3.6444 -0.2689 37 1 -0.4018 -4.6210 -1.2178 38 1 2.2329 -1.3871 -2.1385 39 1 3.5324 -0.5314 -1.2717 40 1 4.3408 -2.7246 -2.0596 41 1 3.0037 -3.5380 -1.2116 42 1 4.3383 -2.7207 2.0663 43 1 3.0021 -3.5356 1.2183 44 1 3.5309 -0.5290 1.2733 45 1 2.2304 -1.3831 2.1402 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850856.mol2 46 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 22:46:31 Heat of formation + Delta-G solvation = -141.959805 kcal Electronic energy + Delta-G solvation = -30646.961602 eV Core-core repulsion = 26283.930710 eV Total energy + Delta-G solvation = -4363.030892 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.180 amu Computer time = 1.78 seconds Orbital eigenvalues (eV) -42.40520 -41.35232 -39.23318 -39.07297 -37.11569 -35.01163 -34.50079 -32.79117 -32.40191 -32.16210 -31.72323 -30.36650 -28.14784 -27.01914 -26.67263 -24.77250 -24.21337 -22.61117 -21.72541 -21.17409 -20.01827 -19.18323 -17.86314 -17.56302 -17.16321 -16.94958 -16.75599 -16.51893 -16.00925 -15.90080 -15.73192 -15.51684 -15.38181 -14.96804 -14.79433 -14.73423 -14.47399 -14.41645 -14.11926 -13.95127 -13.74806 -13.33354 -13.19638 -13.06034 -12.94334 -12.81735 -12.32567 -12.15474 -11.90363 -11.72471 -11.59851 -11.55253 -11.36009 -10.92513 -10.91884 -10.80094 -10.57729 -10.37727 -10.19818 -9.88820 -9.55170 -9.44275 -6.29629 -1.83802 1.57997 2.10092 2.79630 2.85624 2.87618 3.06470 3.14024 3.34957 3.40085 3.55400 3.65076 3.73117 3.79045 3.84326 3.91091 3.99211 4.06606 4.18732 4.21626 4.25487 4.39104 4.46625 4.51506 4.59063 4.62691 4.66033 4.67951 4.71604 4.76663 4.80288 4.86817 4.88747 4.96999 4.99506 5.03078 5.09885 5.15872 5.21060 5.25787 5.50288 6.14933 6.48304 6.63215 6.81790 7.16367 7.89624 8.24178 Molecular weight = 313.18amu Principal moments of inertia in cm(-1) A = 0.022949 B = 0.003768 C = 0.003533 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1219.828916 B = 7428.900914 C = 7922.278193 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.499 3.501 3 O -0.723 6.723 4 C -0.147 4.147 5 C 0.562 3.438 6 O -0.584 6.584 7 N -0.600 5.600 8 C 0.085 3.915 9 C -0.101 4.101 10 C -0.090 4.090 11 C -0.122 4.122 12 C -0.160 4.160 13 C 0.404 3.596 14 O -0.749 6.749 15 O -0.801 6.801 16 C -0.058 4.058 17 C 0.120 3.880 18 C -0.129 4.129 19 C 0.068 3.932 20 O -0.391 6.391 21 C 0.067 3.933 22 C -0.116 4.116 23 H 0.055 0.945 24 H 0.094 0.906 25 H 0.115 0.885 26 H 0.048 0.952 27 H 0.118 0.882 28 H 0.058 0.942 29 H 0.132 0.868 30 H 0.193 0.807 31 H 0.181 0.819 32 H 0.324 0.676 33 H 0.322 0.678 34 H 0.124 0.876 35 H 0.144 0.856 36 H 0.045 0.955 37 H 0.096 0.904 38 H 0.089 0.911 39 H 0.065 0.935 40 H 0.131 0.869 41 H 0.050 0.950 42 H 0.113 0.887 43 H 0.067 0.933 44 H 0.062 0.938 45 H 0.049 0.951 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.018 -16.052 -11.102 19.621 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 -0.624 6.624 2 C 0.337 3.663 3 O -0.641 6.641 4 C -0.152 4.152 5 C 0.351 3.649 6 O -0.466 6.466 7 N -0.330 5.330 8 C -0.037 4.037 9 C -0.139 4.139 10 C -0.091 4.091 11 C -0.160 4.160 12 C -0.178 4.178 13 C 0.366 3.634 14 O -0.580 6.580 15 O -0.633 6.633 16 C -0.095 4.095 17 C -0.002 4.002 18 C -0.167 4.167 19 C -0.008 4.008 20 O -0.310 6.310 21 C -0.010 4.010 22 C -0.154 4.154 23 H 0.074 0.926 24 H 0.112 0.888 25 H 0.133 0.867 26 H 0.067 0.933 27 H 0.136 0.864 28 H 0.077 0.923 29 H 0.149 0.851 30 H 0.210 0.790 31 H 0.198 0.802 32 H 0.157 0.843 33 H 0.155 0.845 34 H 0.142 0.858 35 H 0.161 0.839 36 H 0.063 0.937 37 H 0.114 0.886 38 H 0.107 0.893 39 H 0.084 0.916 40 H 0.149 0.851 41 H 0.069 0.931 42 H 0.131 0.869 43 H 0.085 0.915 44 H 0.081 0.919 45 H 0.068 0.932 Dipole moment (debyes) X Y Z Total from point charges 3.569 -16.377 -10.153 19.597 hybrid contribution -2.451 1.480 0.360 2.885 sum 1.119 -14.898 -9.793 17.863 Atomic orbital electron populations 1.90629 1.18778 1.90914 1.62116 1.18339 0.85929 0.86764 0.75295 1.90615 1.74409 1.35861 1.63184 1.21916 0.96918 0.96827 0.99570 1.19776 0.80751 0.84233 0.80104 1.90493 1.73636 1.46031 1.36451 1.48194 1.33788 1.28413 1.22648 1.22796 0.98496 0.95372 0.87048 1.22420 0.94225 0.94590 1.02686 1.21892 0.96668 0.95528 0.94981 1.23112 0.94363 1.03227 0.95264 1.23975 0.95585 0.99413 0.98834 1.32974 0.28781 0.97001 1.04622 1.93422 1.28469 1.44251 1.91895 1.93365 1.30381 1.46626 1.92908 1.23166 0.87463 1.02469 0.96355 1.21899 0.89723 0.91094 0.97439 1.22131 0.98303 1.00541 0.95728 1.22712 0.95210 0.94446 0.88432 1.87820 1.34193 1.94653 1.14310 1.22729 0.94664 0.95618 0.87961 1.21756 0.97776 1.00192 0.95712 0.92623 0.88768 0.86691 0.93332 0.86402 0.92300 0.85082 0.78999 0.80165 0.84271 0.84477 0.85806 0.83853 0.93680 0.88636 0.89278 0.91585 0.85085 0.93148 0.86941 0.91507 0.91888 0.93236 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.71 -46.55 14.52 19.05 0.28 -46.27 16 2 C 0.50 30.72 5.34 71.24 0.38 31.10 16 3 O -0.72 -49.65 17.58 19.06 0.33 -49.31 16 4 C -0.15 -7.04 0.43 -53.55 -0.02 -7.06 16 5 C 0.56 24.97 4.75 87.66 0.42 25.38 16 6 O -0.58 -27.31 14.17 -3.03 -0.04 -27.36 16 7 N -0.60 -21.55 3.08 -812.58 -2.50 -24.05 16 8 C 0.09 2.76 4.66 86.91 0.40 3.16 16 9 C -0.10 -2.47 6.26 31.65 0.20 -2.27 16 10 C -0.09 -1.43 0.94 -52.17 -0.05 -1.48 16 11 C -0.12 -1.67 6.95 30.77 0.21 -1.46 16 12 C -0.16 -1.06 3.18 -10.12 -0.03 -1.10 16 13 C 0.40 1.45 9.53 71.98 0.69 2.14 16 14 O -0.75 -23.94 16.53 -127.47 -2.11 -26.05 16 15 O -0.80 -26.45 17.78 -127.47 -2.27 -28.71 16 16 C -0.06 -0.15 6.87 30.77 0.21 0.06 16 17 C 0.12 3.00 6.37 86.26 0.55 3.55 16 18 C -0.13 -4.97 4.71 30.68 0.14 -4.83 16 19 C 0.07 2.08 6.62 72.01 0.48 2.55 16 20 O -0.39 -13.63 10.77 -148.98 -1.60 -15.24 16 21 C 0.07 2.45 6.55 72.01 0.47 2.92 16 22 C -0.12 -5.32 4.50 30.68 0.14 -5.18 16 23 H 0.06 2.53 4.58 -2.38 -0.01 2.52 16 24 H 0.09 2.27 7.01 -2.39 -0.02 2.25 16 25 H 0.11 1.98 8.06 -2.39 -0.02 1.96 16 26 H 0.05 1.57 8.14 -2.39 -0.02 1.55 16 27 H 0.12 1.07 7.90 -2.39 -0.02 1.05 16 28 H 0.06 1.25 8.12 -2.39 -0.02 1.23 16 29 H 0.13 1.51 7.73 -2.39 -0.02 1.49 16 30 H 0.19 -1.28 8.14 -2.39 -0.02 -1.30 16 31 H 0.18 -0.79 7.85 -2.39 -0.02 -0.81 16 32 H 0.32 9.98 8.90 -74.06 -0.66 9.32 16 33 H 0.32 10.12 8.90 -74.06 -0.66 9.46 16 34 H 0.12 0.00 8.12 -2.39 -0.02 -0.02 16 35 H 0.14 -0.70 7.97 -2.39 -0.02 -0.72 16 36 H 0.04 1.35 8.09 -2.38 -0.02 1.33 16 37 H 0.10 1.79 7.86 -2.39 -0.02 1.78 16 38 H 0.09 3.05 4.98 -2.39 -0.01 3.04 16 39 H 0.07 2.79 8.03 -2.39 -0.02 2.77 16 40 H 0.13 2.92 8.14 -2.39 -0.02 2.90 16 41 H 0.05 1.46 7.38 -2.39 -0.02 1.45 16 42 H 0.11 3.48 8.14 -2.39 -0.02 3.46 16 43 H 0.07 2.56 5.80 -2.39 -0.01 2.55 16 44 H 0.06 3.01 8.03 -2.38 -0.02 2.99 16 45 H 0.05 2.40 8.03 -2.39 -0.02 2.38 16 Total: -1.00 -111.46 347.98 -5.42 -116.88 By element: Atomic # 1 Polarization: 54.32 SS G_CDS: -1.70 Total: 52.62 kcal Atomic # 6 Polarization: 43.30 SS G_CDS: 4.19 Total: 47.49 kcal Atomic # 7 Polarization: -21.55 SS G_CDS: -2.50 Total: -24.05 kcal Atomic # 8 Polarization: -187.53 SS G_CDS: -5.41 Total: -192.94 kcal Total: -111.46 -5.42 -116.88 kcal The number of atoms in the molecule is 45 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. REAL300009850856.mol2 46 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 -25.078 kcal (2) G-P(sol) polarization free energy of solvation -111.465 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -136.542 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.417 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.882 kcal (6) G-S(sol) free energy of system = (1) + (5) -141.960 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.78 seconds