Wall clock time and date at job start Fri Jan 17 2020 01:20:28 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= 0 * 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 1.21930 * 1 3 3 O 1.21918 * 120.00104 * 2 1 4 4 C 1.50697 * 119.99938 * 179.97438 * 2 1 3 5 5 C 1.53003 * 112.82657 * 281.09180 * 4 2 1 6 6 N 1.46904 * 109.46583 * 48.91331 * 5 4 2 7 7 H 1.00897 * 109.47408 * 299.99309 * 6 5 4 8 8 H 1.00896 * 109.47705 * 60.00329 * 6 5 4 9 9 C 1.46902 * 109.46652 * 179.97438 * 6 5 4 10 10 C 1.50703 * 109.47329 * 179.97438 * 9 6 5 11 11 C 1.37955 * 120.05870 * 259.73173 * 10 9 6 12 12 C 1.38389 * 120.11638 * 179.72003 * 11 10 9 13 13 C 1.38349 * 120.24712 * 0.54937 * 12 11 10 14 14 C 1.37993 * 120.12114 * 359.72720 * 13 12 11 15 15 C 1.39375 * 119.87502 * 359.97438 * 14 13 12 16 Xx 1.56998 * 120.12125 * 180.02562 * 15 14 13 17 16 O 1.41996 * 120.00124 * 179.97438 * 16 15 14 18 17 O 1.42004 * 119.99899 * 359.97438 * 16 15 14 19 18 C 1.53950 * 113.57704 * 150.00229 * 4 2 1 20 19 C 1.52917 * 86.78481 * 220.58689 * 19 4 2 21 20 C 1.52907 * 121.13500 * 259.18681 * 20 19 4 22 21 C 1.53951 * 86.77862 * 209.37544 * 21 20 19 23 22 C 1.52903 * 121.14033 * 150.61779 * 20 19 4 24 23 C 1.52910 * 88.03725 * 24.89796 * 20 19 4 25 24 H 1.09000 * 109.46752 * 168.90904 * 5 4 2 26 25 H 1.08995 * 109.46933 * 288.90964 * 5 4 2 27 26 H 1.08996 * 109.47514 * 300.00000 * 9 6 5 28 27 H 1.09007 * 109.47065 * 59.99968 * 9 6 5 29 28 H 1.08000 * 119.93906 * 359.97438 * 11 10 9 30 29 H 1.08005 * 119.87484 * 180.27386 * 12 11 10 31 30 H 1.08003 * 119.94086 * 179.74664 * 13 12 11 32 31 H 1.07994 * 120.06367 * 179.97438 * 14 13 12 33 32 H 0.96704 * 113.99857 * 180.02562 * 17 16 15 34 33 H 0.96697 * 113.99925 * 179.97438 * 18 16 15 35 34 H 1.09001 * 113.66397 * 106.11736 * 19 4 2 36 35 H 1.08993 * 113.66613 * 335.05786 * 19 4 2 37 36 H 1.08995 * 113.66604 * 323.84486 * 21 20 19 38 37 H 1.08996 * 113.66613 * 94.90557 * 21 20 19 39 38 H 1.09000 * 113.58140 * 270.13184 * 22 21 20 40 39 H 1.08998 * 113.65170 * 139.34675 * 22 21 20 41 40 H 1.08999 * 113.66373 * 265.09616 * 23 20 19 42 41 H 1.09000 * 113.66011 * 36.14689 * 23 20 19 43 42 H 1.09007 * 113.66009 * 89.57273 * 24 20 19 44 43 H 1.09002 * 113.66292 * 220.62357 * 24 20 19 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 2.0346 -1.9542 1.3847 6 7 0.6889 -1.9814 1.9732 7 1 0.3402 -1.0385 2.0593 8 1 0.0725 -2.5150 1.3788 9 6 0.7481 -2.6051 3.3019 10 6 -0.6323 -2.6325 3.9060 11 6 -0.9956 -1.6870 4.8426 12 6 -2.2648 -1.7076 5.3939 13 6 -3.1721 -2.6820 5.0180 14 6 -2.8174 -3.6361 4.0863 15 6 -1.5426 -3.6164 3.5232 16 8 0.1661 -4.6759 1.8898 17 8 -2.0622 -5.7004 2.0749 18 6 3.3389 -1.2277 -0.7049 19 6 3.0162 -2.6017 -1.2934 20 6 3.6198 -3.8764 -0.7026 21 6 3.5244 -4.4739 -2.1182 22 6 3.5721 -3.0305 -2.6517 23 6 1.5339 -2.2721 -1.1140 24 1 2.4112 -2.9728 1.2918 25 1 2.7005 -1.3777 2.0269 26 1 1.1246 -3.6237 3.2087 27 1 1.4141 -2.0290 3.9444 28 1 -0.2896 -0.9270 5.1431 29 1 -2.5465 -0.9628 6.1236 30 1 -4.1599 -2.6959 5.4544 31 1 -3.5263 -4.3965 3.7938 32 1 0.3252 -5.3808 1.2471 33 1 -1.7200 -6.3210 1.4170 34 1 4.1863 -1.2335 -0.0193 35 1 3.4016 -0.4360 -1.4513 36 1 4.6430 -3.7524 -0.3482 37 1 2.9749 -4.3695 0.0247 38 1 2.5795 -4.9803 -2.3150 39 1 4.3912 -5.0717 -2.3999 40 1 2.8892 -2.8479 -3.4813 41 1 4.5820 -2.6687 -2.8450 42 1 1.0892 -1.7737 -1.9755 43 1 0.9392 -3.1122 -0.7553 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018642129.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:20:28 Heat of formation + Delta-G solvation = 108.123214 kcal Electronic energy + Delta-G solvation = -26820.782098 eV Core-core repulsion = 22991.389602 eV Total energy + Delta-G solvation = -3829.392496 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.01 seconds Orbital eigenvalues (eV) -42.70914 -41.33276 -39.82622 -39.12113 -35.80756 -35.04668 -33.58450 -33.17884 -32.57037 -32.17912 -29.17680 -27.17308 -26.82839 -26.50237 -25.18727 -24.07051 -23.00661 -22.53658 -20.06971 -19.67788 -18.96181 -18.19662 -17.72282 -17.23818 -16.93166 -16.72034 -16.27569 -16.11287 -15.86218 -15.70522 -15.66944 -15.36639 -15.07405 -14.80332 -14.43231 -14.38930 -14.07380 -13.76315 -13.56703 -13.45915 -13.22686 -13.06864 -12.79470 -12.67640 -12.03771 -11.71699 -11.34237 -11.24293 -11.19920 -11.08802 -10.98158 -10.79761 -10.77333 -10.45875 -10.34047 -10.13474 -9.49805 -6.56710 -3.07465 -0.82672 -0.48184 1.06836 1.97919 2.35055 2.66022 2.71516 3.03029 3.12337 3.18763 3.33962 3.37587 3.48786 3.50096 3.60969 3.65905 3.71229 3.78783 3.86460 3.91573 3.93070 4.05868 4.22120 4.24562 4.38829 4.44171 4.49467 4.53450 4.58577 4.65533 4.72539 4.80300 4.82525 4.87128 4.91832 4.93039 5.02943 5.04829 5.07861 5.14519 5.22898 5.48334 5.59282 6.40054 6.57660 7.92768 8.20868 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.482 3.518 3 O -0.722 6.722 4 C -0.166 4.166 5 C 0.048 3.952 6 N -0.495 5.495 7 H 0.425 0.575 8 H 0.426 0.574 9 C 0.044 3.956 10 C -0.128 4.128 11 C -0.036 4.036 12 C -0.090 4.090 13 C -0.035 4.035 14 C -0.127 4.127 15 C 0.325 3.675 16 O -0.709 6.709 17 O -0.746 6.746 18 C -0.090 4.090 19 C -0.102 4.102 20 C -0.100 4.100 21 C -0.136 4.136 22 C -0.143 4.143 23 C -0.091 4.091 24 H 0.152 0.848 25 H 0.154 0.846 26 H 0.160 0.840 27 H 0.192 0.808 28 H 0.222 0.778 29 H 0.204 0.796 30 H 0.203 0.797 31 H 0.169 0.831 32 H 0.344 0.656 33 H 0.332 0.668 34 H 0.093 0.907 35 H 0.049 0.951 36 H 0.101 0.899 37 H 0.089 0.911 38 H 0.078 0.922 39 H 0.075 0.925 40 H 0.050 0.950 41 H 0.085 0.915 42 H 0.048 0.952 43 H 0.087 0.913 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.217 -6.956 18.828 20.109 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 -0.640 6.640 2 C 0.320 3.680 3 O -0.638 6.638 4 C -0.169 4.169 5 C -0.074 4.074 6 N 0.012 4.988 7 H 0.259 0.741 8 H 0.260 0.740 9 C -0.076 4.076 10 C -0.129 4.129 11 C -0.053 4.053 12 C -0.107 4.107 13 C -0.053 4.053 14 C -0.144 4.144 15 C 0.318 3.682 16 O -0.542 6.542 17 O -0.577 6.577 18 C -0.129 4.129 19 C -0.102 4.102 20 C -0.137 4.137 21 C -0.173 4.173 22 C -0.180 4.180 23 C -0.128 4.128 24 H 0.170 0.830 25 H 0.172 0.828 26 H 0.177 0.823 27 H 0.210 0.790 28 H 0.239 0.761 29 H 0.221 0.779 30 H 0.220 0.780 31 H 0.187 0.813 32 H 0.183 0.817 33 H 0.167 0.833 34 H 0.112 0.888 35 H 0.068 0.932 36 H 0.119 0.881 37 H 0.107 0.893 38 H 0.096 0.904 39 H 0.093 0.907 40 H 0.069 0.931 41 H 0.103 0.897 42 H 0.067 0.933 43 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges -1.534 -5.683 19.974 20.823 hybrid contribution -0.137 -1.550 -2.864 3.259 sum -1.670 -7.233 17.110 18.651 Atomic orbital electron populations 1.90678 1.18916 1.91198 1.63221 1.18825 0.85926 0.87505 0.75770 1.90731 1.74474 1.36882 1.61713 1.23138 1.00419 0.98092 0.95244 1.23272 0.82251 1.07828 0.94062 1.44183 1.17905 1.20425 1.16292 0.74138 0.73997 1.22846 0.95210 1.07433 0.82103 1.20581 0.96740 0.93697 1.01864 1.22259 0.99076 0.94001 0.90007 1.22448 0.91731 0.97955 0.98569 1.22098 1.03297 0.89042 0.90814 1.22199 0.93989 1.02207 0.96022 1.29072 0.93116 0.69988 0.76064 1.93049 1.42343 1.53178 1.65679 1.93427 1.45124 1.54914 1.64224 1.22470 0.95205 0.96222 0.98959 1.22544 0.95044 0.94709 0.97943 1.22707 1.01820 0.92498 0.96690 1.22788 1.02426 0.95293 0.96820 1.22850 1.01150 0.97802 0.96207 1.22465 0.95591 0.97511 0.97274 0.83018 0.82797 0.82255 0.79039 0.76111 0.77889 0.78042 0.81346 0.81748 0.83282 0.88844 0.93208 0.88078 0.89305 0.90360 0.90662 0.93132 0.89691 0.93293 0.89456 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.72 -20.33 16.72 19.02 0.32 -20.01 16 2 C 0.48 11.44 6.11 71.24 0.44 11.87 16 3 O -0.72 -25.50 17.40 19.06 0.33 -25.17 16 4 C -0.17 -1.07 1.02 -52.29 -0.05 -1.12 16 5 C 0.05 -0.49 4.78 86.30 0.41 -0.08 16 6 N -0.49 6.83 1.36 -517.91 -0.70 6.13 16 7 H 0.42 -4.65 6.80 -89.70 -0.61 -5.26 16 8 H 0.43 -3.79 6.96 -89.70 -0.62 -4.41 16 9 C 0.04 -0.99 4.64 85.56 0.40 -0.59 16 10 C -0.13 2.58 5.38 -19.65 -0.11 2.47 16 11 C -0.04 0.96 9.66 22.24 0.21 1.17 16 12 C -0.09 2.36 10.04 22.33 0.22 2.58 16 13 C -0.04 0.78 10.03 22.24 0.22 1.00 16 14 C -0.13 1.73 9.75 22.49 0.22 1.95 16 15 C 0.33 -3.53 9.76 22.82 0.22 -3.30 16 16 O -0.71 2.68 12.35 -127.47 -1.57 1.11 16 17 O -0.75 -8.21 17.25 -127.47 -2.20 -10.41 16 18 C -0.09 -0.70 6.65 30.89 0.21 -0.49 16 19 C -0.10 -0.27 0.97 -52.31 -0.05 -0.32 16 20 C -0.10 0.46 6.91 30.88 0.21 0.67 16 21 C -0.14 0.12 8.08 31.23 0.25 0.37 16 22 C -0.14 -0.58 7.84 30.88 0.24 -0.33 16 23 C -0.09 -0.64 6.86 30.88 0.21 -0.42 16 24 H 0.15 -2.27 5.76 -2.39 -0.01 -2.29 16 25 H 0.15 -2.45 8.14 -2.39 -0.02 -2.46 16 26 H 0.16 -3.12 5.78 -2.39 -0.01 -3.14 16 27 H 0.19 -6.23 8.00 -2.38 -0.02 -6.25 16 28 H 0.22 -7.56 8.03 -2.91 -0.02 -7.58 16 29 H 0.20 -6.47 8.06 -2.91 -0.02 -6.49 16 30 H 0.20 -5.48 8.06 -2.91 -0.02 -5.51 16 31 H 0.17 -1.66 7.77 -2.91 -0.02 -1.69 16 32 H 0.34 -1.03 8.90 -74.05 -0.66 -1.69 16 33 H 0.33 2.76 8.90 -74.06 -0.66 2.10 16 34 H 0.09 0.19 8.10 -2.39 -0.02 0.17 16 35 H 0.05 0.85 7.97 -2.39 -0.02 0.84 16 36 H 0.10 -0.68 8.14 -2.39 -0.02 -0.70 16 37 H 0.09 -0.76 7.04 -2.39 -0.02 -0.78 16 38 H 0.08 -0.03 8.14 -2.39 -0.02 -0.05 16 39 H 0.07 -0.15 8.14 -2.39 -0.02 -0.17 16 40 H 0.05 0.37 8.14 -2.39 -0.02 0.35 16 41 H 0.08 0.31 8.14 -2.39 -0.02 0.29 16 42 H 0.05 0.77 8.09 -2.38 -0.02 0.75 16 43 H 0.09 0.19 8.02 -2.39 -0.02 0.17 16 Total: 0.00 -73.27 344.67 -3.47 -76.74 By element: Atomic # 1 Polarization: -40.90 SS G_CDS: -2.90 Total: -43.81 kcal Atomic # 6 Polarization: 12.16 SS G_CDS: 3.26 Total: 15.42 kcal Atomic # 7 Polarization: 6.83 SS G_CDS: -0.70 Total: 6.13 kcal Atomic # 8 Polarization: -51.36 SS G_CDS: -3.12 Total: -54.49 kcal Total: -73.27 -3.47 -76.74 kcal The number of atoms in the molecule is 43 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. REAL300018642129.mol2 44 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 184.863 kcal (2) G-P(sol) polarization free energy of solvation -73.274 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 111.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.465 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -76.740 kcal (6) G-S(sol) free energy of system = (1) + (5) 108.123 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.01 seconds