Wall clock time and date at job start Thu Jan 16 2020 23:40:35 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 C 1.53004 * 1 3 3 C 1.52995 * 109.47456 * 2 1 4 4 O 1.42909 * 109.46949 * 120.00070 * 2 1 3 5 5 C 1.35766 * 116.99708 * 155.05312 * 4 2 1 6 6 C 1.38787 * 119.92406 * 5.47852 * 5 4 2 7 7 C 1.37794 * 120.18660 * 179.97438 * 6 5 4 8 8 C 1.39824 * 120.02304 * 359.97438 * 7 6 5 9 9 C 1.47248 * 120.07853 * 180.02562 * 8 7 6 10 10 O 1.22337 * 120.00068 * 359.97438 * 9 8 7 11 11 O 1.22334 * 120.00219 * 179.97438 * 9 8 7 12 12 C 1.39933 * 119.84464 * 359.76535 * 8 7 6 13 13 C 1.38195 * 119.81522 * 0.48698 * 12 8 7 14 14 N 1.39988 * 120.01338 * 179.79538 * 13 12 8 15 15 C 1.46499 * 120.00201 * 359.71849 * 14 13 12 16 16 C 1.50698 * 109.47296 * 180.02562 * 15 14 13 17 17 C 1.37953 * 120.06135 * 259.97594 * 16 15 14 18 18 C 1.38392 * 120.11939 * 180.02562 * 17 16 15 19 19 C 1.38350 * 120.24653 * 359.70183 * 18 17 16 20 20 C 1.37990 * 120.11866 * 0.55562 * 19 18 17 21 21 C 1.39374 * 119.87946 * 359.46935 * 20 19 18 22 Xx 1.56999 * 120.11921 * 180.23260 * 21 20 19 23 22 O 1.42000 * 120.00490 * 359.97438 * 22 21 20 24 23 O 1.42001 * 119.99704 * 180.02562 * 22 21 20 25 24 H 1.09006 * 109.46764 * 300.00253 * 1 2 3 26 25 H 1.08997 * 109.46604 * 59.99648 * 1 2 3 27 26 H 1.08998 * 109.47435 * 180.02562 * 1 2 3 28 27 H 1.08996 * 109.46791 * 239.99746 * 2 1 3 29 28 H 1.08996 * 109.47049 * 300.00077 * 3 2 1 30 29 H 1.09005 * 109.47135 * 60.00613 * 3 2 1 31 30 H 1.09001 * 109.46797 * 179.97438 * 3 2 1 32 31 H 1.08006 * 119.90974 * 0.02562 * 6 5 4 33 32 H 1.08000 * 119.98810 * 179.97438 * 7 6 5 34 33 H 1.08004 * 120.08994 * 180.27481 * 12 8 7 35 34 H 0.97005 * 120.00060 * 179.72341 * 14 13 12 36 35 H 1.09001 * 109.46877 * 60.00103 * 15 14 13 37 36 H 1.09007 * 109.46961 * 300.00309 * 15 14 13 38 37 H 1.08003 * 119.93988 * 0.02562 * 17 16 15 39 38 H 1.08003 * 119.87441 * 179.97438 * 18 17 16 40 39 H 1.07997 * 119.93791 * 180.30263 * 19 18 17 41 40 H 1.07998 * 120.06188 * 179.74592 * 20 19 18 42 41 H 0.96697 * 114.00124 * 180.02562 * 23 22 21 43 42 H 0.96696 * 114.00182 * 179.97438 * 24 22 21 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 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 8 2.0064 -0.6737 1.1669 5 6 3.2459 -1.2233 1.0983 6 6 4.0327 -1.0188 -0.0265 7 6 5.2918 -1.5736 -0.1015 8 6 5.7807 -2.3448 0.9574 9 6 7.1262 -2.9378 0.8787 10 8 7.8176 -2.7564 -0.1141 11 8 7.5528 -3.6119 1.8062 12 6 4.9905 -2.5472 2.0944 13 6 3.7267 -1.9921 2.1605 14 7 2.9310 -2.1955 3.2941 15 6 3.4355 -3.0022 4.4081 16 6 2.3932 -3.0660 5.4946 17 6 2.4969 -2.2480 6.6006 18 6 1.5407 -2.3060 7.5994 19 6 0.4729 -3.1792 7.4920 20 6 0.3622 -4.0057 6.3926 21 6 1.3225 -3.9519 5.3840 22 8 0.1079 -5.7879 4.0184 23 8 2.1793 -4.8293 3.1022 24 1 -0.3633 0.5139 0.8900 25 1 -0.3632 0.5139 -0.8900 26 1 -0.3634 -1.0276 0.0005 27 1 1.8933 -0.5139 -0.8899 28 1 1.6768 1.9562 -0.8899 29 1 1.6769 1.9563 0.8901 30 1 3.1301 1.4423 0.0005 31 1 3.6575 -0.4224 -0.8450 32 1 5.9012 -1.4128 -0.9785 33 1 5.3660 -3.1386 2.9165 34 1 2.0454 -1.8024 3.3420 35 1 4.3448 -2.5485 4.8026 36 1 3.6555 -4.0102 4.0564 37 1 3.3258 -1.5611 6.6872 38 1 1.6259 -1.6640 8.4637 39 1 -0.2731 -3.2168 8.2721 40 1 -0.4695 -4.6899 6.3117 41 1 0.1177 -6.3209 3.2116 42 1 2.0188 -5.4410 2.3707 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018278679.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:40:35 Heat of formation + Delta-G solvation = -16.900157 kcal Electronic energy + Delta-G solvation = -28670.350599 eV Core-core repulsion = 24429.595568 eV Total energy + Delta-G solvation = -4240.755031 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 1.49 seconds Orbital eigenvalues (eV) -42.11705 -40.88072 -40.07301 -38.94667 -37.15216 -35.08452 -34.43533 -33.46105 -32.08099 -31.63681 -31.51840 -31.09635 -30.22556 -28.22800 -27.35928 -25.23028 -23.85450 -23.76158 -22.65239 -21.94125 -21.03884 -19.73092 -18.55090 -17.88488 -17.34266 -17.11407 -16.79843 -16.67631 -16.45936 -16.08224 -15.83449 -15.77735 -15.59195 -15.27279 -14.79355 -14.76417 -14.40406 -14.30080 -14.15666 -13.93727 -13.78788 -13.61215 -13.41478 -13.28887 -13.09849 -12.86813 -12.57540 -12.48557 -11.94922 -11.74512 -11.44512 -10.58319 -10.54105 -10.51752 -10.39087 -9.99525 -9.98032 -9.86052 -9.59962 -9.37142 -8.39980 -6.15767 -2.30997 -0.53070 -0.27983 -0.18726 0.07795 1.49449 1.65376 2.12185 2.22451 2.79444 3.04005 3.28806 3.41805 3.49374 3.54118 3.63134 3.75792 3.78021 3.81616 3.89477 3.93742 3.97244 4.05713 4.09088 4.10342 4.33066 4.51596 4.58101 4.62095 4.69722 4.73957 4.80721 4.82978 4.89269 4.90067 4.96020 5.00716 5.05591 5.18733 5.26676 5.31104 5.33136 5.36912 5.74570 5.99275 7.06849 7.39145 7.77568 8.12021 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.009464 B = 0.004985 C = 0.003886 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2958.004859 B = 5616.022709 C = 7203.092221 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C 0.060 3.940 3 C -0.176 4.176 4 O -0.295 6.295 5 C 0.154 3.846 6 C -0.187 4.187 7 C -0.014 4.014 8 C -0.160 4.160 9 C 0.504 3.496 10 O -0.717 6.717 11 O -0.720 6.720 12 C -0.085 4.085 13 C 0.177 3.823 14 N -0.514 5.514 15 C 0.133 3.867 16 C -0.125 4.125 17 C -0.041 4.041 18 C -0.085 4.085 19 C -0.038 4.038 20 C -0.138 4.138 21 C 0.309 3.691 22 O -1.028 7.028 23 O -0.884 6.884 24 H 0.073 0.927 25 H 0.108 0.892 26 H 0.048 0.952 27 H 0.089 0.911 28 H 0.101 0.899 29 H 0.073 0.927 30 H 0.064 0.936 31 H 0.189 0.811 32 H 0.147 0.853 33 H 0.137 0.863 34 H 0.423 0.577 35 H 0.159 0.841 36 H 0.104 0.896 37 H 0.214 0.786 38 H 0.218 0.782 39 H 0.208 0.792 40 H 0.145 0.855 41 H 0.253 0.747 42 H 0.265 0.735 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.171 24.221 12.671 31.263 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 -0.206 4.206 2 C 0.005 3.995 3 C -0.233 4.233 4 O -0.208 6.208 5 C 0.105 3.895 6 C -0.206 4.206 7 C -0.032 4.032 8 C -0.164 4.164 9 C 0.344 3.656 10 O -0.635 6.635 11 O -0.638 6.638 12 C -0.105 4.105 13 C 0.063 3.937 14 N -0.155 5.155 15 C 0.011 3.989 16 C -0.125 4.125 17 C -0.059 4.059 18 C -0.102 4.102 19 C -0.056 4.056 20 C -0.156 4.156 21 C 0.299 3.701 22 O -0.847 6.847 23 O -0.700 6.700 24 H 0.092 0.908 25 H 0.127 0.873 26 H 0.067 0.933 27 H 0.107 0.893 28 H 0.119 0.881 29 H 0.092 0.908 30 H 0.083 0.917 31 H 0.206 0.794 32 H 0.165 0.835 33 H 0.155 0.845 34 H 0.262 0.738 35 H 0.175 0.825 36 H 0.120 0.880 37 H 0.230 0.770 38 H 0.234 0.766 39 H 0.225 0.775 40 H 0.162 0.838 41 H 0.080 0.920 42 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -14.855 24.714 14.173 32.130 hybrid contribution -0.450 -2.665 -2.673 3.801 sum -15.305 22.049 11.500 29.201 Atomic orbital electron populations 1.21941 0.90755 1.02955 1.04928 1.23121 0.96682 0.93874 0.85806 1.22411 1.02262 0.93662 1.04995 1.86029 1.26919 1.65940 1.41865 1.18935 0.85854 0.91942 0.92809 1.21496 0.94097 1.05965 0.99009 1.21674 0.94664 0.89836 0.97064 1.21972 0.98998 1.00122 0.95307 1.17230 0.85205 0.79301 0.83906 1.90697 1.62822 1.70701 1.39248 1.90708 1.77516 1.49791 1.45793 1.20981 0.91222 0.98663 0.99647 1.17476 0.91440 0.97418 0.87366 1.45660 1.16937 1.39585 1.13268 1.21342 0.96414 0.97412 0.83718 1.20523 0.94946 0.97197 0.99874 1.22043 1.01691 0.94669 0.87465 1.22356 0.90770 0.97126 0.99902 1.22000 1.00274 0.90685 0.92605 1.22030 1.00026 1.02590 0.90963 1.28775 0.98229 0.79625 0.63438 1.93392 1.83860 1.68913 1.38507 1.93207 1.63002 1.65321 1.48493 0.90774 0.87313 0.93275 0.89323 0.88068 0.90795 0.91742 0.79359 0.83530 0.84540 0.73769 0.82460 0.87993 0.76970 0.76572 0.77472 0.83788 0.91987 0.90416 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.15 -1.87 9.56 71.98 0.69 -1.18 16 2 C 0.06 0.88 2.84 30.59 0.09 0.97 16 3 C -0.18 -1.73 9.17 71.98 0.66 -1.07 16 4 O -0.29 -6.47 9.03 -90.93 -0.82 -7.30 16 5 C 0.15 4.25 6.63 22.74 0.15 4.40 16 6 C -0.19 -4.97 8.21 22.30 0.18 -4.78 16 7 C -0.01 -0.51 9.58 22.55 0.22 -0.30 16 8 C -0.16 -7.71 5.87 -20.11 -0.12 -7.83 16 9 C 0.50 32.42 8.00 70.19 0.56 32.99 16 10 O -0.72 -49.41 17.23 17.65 0.30 -49.10 16 11 O -0.72 -50.86 17.24 17.66 0.30 -50.56 16 12 C -0.08 -3.55 8.85 22.67 0.20 -3.35 16 13 C 0.18 5.83 6.66 38.17 0.25 6.09 16 14 N -0.51 -14.64 4.95 -342.82 -1.70 -16.34 16 15 C 0.13 3.74 4.08 85.63 0.35 4.09 16 16 C -0.12 -2.79 5.28 -19.65 -0.10 -2.90 16 17 C -0.04 -0.29 9.66 22.24 0.21 -0.07 16 18 C -0.08 -0.14 10.04 22.33 0.22 0.08 16 19 C -0.04 -0.30 10.03 22.24 0.22 -0.07 16 20 C -0.14 -3.43 9.75 22.48 0.22 -3.21 16 21 C 0.31 10.83 9.76 22.83 0.22 11.05 16 22 O -1.03 -72.88 17.25 -127.47 -2.20 -75.07 16 23 O -0.88 -54.21 13.35 -127.47 -1.70 -55.91 16 24 H 0.07 0.85 8.14 -2.38 -0.02 0.83 16 25 H 0.11 0.78 8.14 -2.39 -0.02 0.76 16 26 H 0.05 0.84 8.14 -2.39 -0.02 0.82 16 27 H 0.09 1.24 6.30 -2.39 -0.02 1.23 16 28 H 0.10 0.55 8.14 -2.39 -0.02 0.53 16 29 H 0.07 0.69 8.14 -2.38 -0.02 0.67 16 30 H 0.06 0.73 6.90 -2.39 -0.02 0.71 16 31 H 0.19 3.24 5.39 -2.91 -0.02 3.22 16 32 H 0.15 5.41 7.63 -2.91 -0.02 5.39 16 33 H 0.14 6.04 6.30 -2.91 -0.02 6.03 16 34 H 0.42 10.74 7.82 -92.70 -0.72 10.01 16 35 H 0.16 2.91 7.80 -2.39 -0.02 2.89 16 36 H 0.10 4.35 5.59 -2.38 -0.01 4.34 16 37 H 0.21 -0.43 8.04 -2.91 -0.02 -0.46 16 38 H 0.22 -1.94 8.06 -2.91 -0.02 -1.97 16 39 H 0.21 -0.28 8.06 -2.91 -0.02 -0.30 16 40 H 0.14 4.49 7.77 -2.91 -0.02 4.47 16 41 H 0.25 18.41 8.90 -74.06 -0.66 17.76 16 42 H 0.27 17.82 8.90 -74.06 -0.66 17.17 16 Total: -1.00 -141.34 357.21 -3.93 -145.27 By element: Atomic # 1 Polarization: 76.45 SS G_CDS: -2.35 Total: 74.10 kcal Atomic # 6 Polarization: 30.68 SS G_CDS: 4.23 Total: 34.91 kcal Atomic # 7 Polarization: -14.64 SS G_CDS: -1.70 Total: -16.34 kcal Atomic # 8 Polarization: -233.83 SS G_CDS: -4.11 Total: -237.94 kcal Total: -141.34 -3.93 -145.27 kcal The number of atoms in the molecule is 42 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. REAL300018278679.mol2 43 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 128.372 kcal (2) G-P(sol) polarization free energy of solvation -141.343 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -12.971 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.929 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.272 kcal (6) G-S(sol) free energy of system = (1) + (5) -16.900 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.49 seconds