Wall clock time and date at job start Mon Jan 13 2020 21:53:53 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 1.21918 * 120.00522 * 2 1 4 4 C 1.50697 * 119.99611 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.62896 * 0.02562 * 4 2 1 6 6 O 1.21286 * 119.99755 * 94.65429 * 5 4 2 7 7 N 1.34777 * 120.00182 * 274.65296 * 5 4 2 8 8 C 1.39668 * 120.00256 * 184.61002 * 7 5 4 9 9 C 1.37840 * 119.64942 * 144.78920 * 8 7 5 10 10 C 1.40285 * 119.56900 * 180.02562 * 9 8 7 11 11 C 1.40766 * 120.97652 * 179.97438 * 10 9 8 12 12 C 1.35716 * 119.99966 * 180.02562 * 11 10 9 13 13 C 1.40470 * 120.84333 * 359.97438 * 12 11 10 14 Xx 1.57003 * 119.71838 * 180.02562 * 13 12 11 15 14 O 1.42004 * 120.00037 * 179.97438 * 14 13 12 16 15 O 1.42002 * 120.00316 * 359.97438 * 14 13 12 17 16 C 1.38432 * 120.56265 * 359.97438 * 13 12 11 18 17 C 1.40173 * 119.49850 * 0.02562 * 17 13 12 19 18 C 1.40755 * 120.98915 * 179.72166 * 18 17 13 20 19 C 1.35866 * 119.90766 * 179.74630 * 19 18 17 21 20 C 1.50481 * 109.79028 * 120.48744 * 4 2 1 22 21 C 1.54057 * 112.50298 * 213.95650 * 21 4 2 23 22 C 1.54071 * 112.81569 * 318.28473 * 22 21 4 24 23 C 1.50465 * 112.49937 * 318.28109 * 23 22 21 25 24 C 1.54241 * 108.52519 * 94.14783 * 24 23 22 26 25 C 1.45534 * 112.40923 * 280.01698 * 25 24 23 27 26 H 0.97005 * 119.99370 * 4.61359 * 7 5 4 28 27 H 1.07997 * 120.21484 * 359.97438 * 9 8 7 29 28 H 1.08004 * 119.99579 * 359.97438 * 11 10 9 30 29 H 1.08003 * 119.57957 * 179.97438 * 12 11 10 31 30 H 0.96700 * 114.00133 * 180.02562 * 15 14 13 32 31 H 0.96697 * 114.00154 * 179.97438 * 16 14 13 33 32 H 1.07998 * 120.25094 * 179.97438 * 17 13 12 34 33 H 1.08007 * 120.04827 * 0.02562 * 19 18 17 35 34 H 1.08001 * 119.56371 * 180.25424 * 20 19 18 36 35 H 1.09005 * 108.87134 * 334.74173 * 21 4 2 37 36 H 1.09001 * 108.87380 * 93.17255 * 21 4 2 38 37 H 1.08998 * 108.81799 * 197.42563 * 22 21 4 39 38 H 1.08999 * 108.81562 * 79.14314 * 22 21 4 40 39 H 1.09003 * 108.87348 * 197.50048 * 23 22 21 41 40 H 1.09003 * 108.87785 * 79.06389 * 23 22 21 42 41 H 1.09007 * 109.62971 * 334.44311 * 24 23 22 43 42 H 1.08998 * 109.63490 * 213.86281 * 24 23 22 44 43 H 1.08996 * 108.89377 * 159.25717 * 25 24 23 45 44 H 1.09004 * 108.88932 * 40.77446 * 25 24 23 46 45 H 1.08998 * 108.89582 * 301.18018 * 26 25 24 47 46 H 1.08996 * 108.82339 * 182.63547 * 26 25 24 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9964 -2.4532 0.0005 6 8 0.6689 -2.9706 -1.0465 7 7 0.4873 -2.9050 1.1637 8 6 -0.3416 -4.0291 1.1735 9 6 -0.2857 -4.9083 2.2336 10 6 -1.1186 -6.0372 2.2414 11 6 -1.0855 -6.9546 3.3086 12 6 -1.8996 -8.0403 3.2955 13 6 -2.7825 -8.2656 2.2264 14 8 -4.6082 -9.7634 1.1614 15 8 -3.6597 -10.4404 3.3273 16 6 -2.8398 -7.3817 1.1625 17 6 -2.0073 -6.2540 1.1565 18 6 -2.0355 -5.3381 0.0881 19 6 -1.2226 -4.2496 0.1074 20 6 2.8495 -1.3878 -1.2195 21 6 2.9795 -2.8261 -1.7559 22 6 3.1531 -3.8684 -0.6346 23 6 4.0905 -3.4013 0.4457 24 6 3.2578 -2.7521 1.5700 25 6 2.8681 -1.3860 1.2538 26 1 0.6965 -2.4494 1.9941 27 1 0.3955 -4.7298 3.0524 28 1 -0.4116 -6.7948 4.1373 29 1 -1.8684 -8.7400 4.1176 30 1 -5.1396 -10.5656 1.2581 31 1 -4.2690 -11.1869 3.2460 32 1 -3.5201 -7.5601 0.3430 33 1 -2.7056 -5.4979 -0.7437 34 1 -1.2518 -3.5482 -0.7133 35 1 2.4264 -0.7567 -2.0012 36 1 3.8419 -1.0147 -0.9665 37 1 3.8424 -2.8771 -2.4199 38 1 2.0840 -3.0705 -2.3274 39 1 3.5441 -4.7895 -1.0669 40 1 2.1790 -4.0751 -0.1913 41 1 4.7858 -2.6688 0.0356 42 1 4.6433 -4.2520 0.8440 43 1 3.8461 -2.7480 2.4876 44 1 2.3589 -3.3471 1.7320 45 1 3.7668 -0.7929 1.0844 46 1 2.3257 -0.9696 2.1026 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300009850702.mol2 47 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 21:53:53 Heat of formation + Delta-G solvation = -32.036195 kcal Electronic energy + Delta-G solvation = -33218.565996 eV Core-core repulsion = 28693.390858 eV Total energy + Delta-G solvation = -4525.175138 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.165 amu Computer time = 2.50 seconds Orbital eigenvalues (eV) -42.93653 -41.69464 -39.62231 -38.48203 -37.60735 -35.80066 -34.97911 -34.09288 -33.26177 -33.12017 -32.98336 -32.56161 -31.26304 -29.77979 -26.89522 -25.64091 -24.85991 -24.32921 -23.43136 -22.60180 -21.84322 -20.85329 -20.11579 -19.18330 -18.18127 -17.71901 -17.51710 -17.30117 -16.66001 -16.25145 -16.03256 -15.87973 -15.77504 -15.68611 -15.29397 -15.24125 -15.13358 -14.98805 -14.79048 -14.72512 -14.45460 -14.26508 -13.87724 -13.81555 -13.51415 -13.36493 -13.14620 -12.73437 -12.49312 -12.36708 -12.23933 -11.63716 -11.55480 -11.42320 -11.39944 -11.27760 -11.18316 -11.12001 -10.94345 -10.50669 -10.34889 -10.32476 -10.18141 -9.72245 -9.54959 -9.03889 -6.56896 -2.85785 -1.08404 -0.62635 0.53778 1.26863 1.73335 1.98715 2.65035 2.89302 2.90338 3.12151 3.29556 3.43731 3.50051 3.67247 3.72708 3.78407 3.83896 4.02101 4.05863 4.17927 4.24201 4.28038 4.30314 4.34254 4.41373 4.46846 4.48404 4.52775 4.61639 4.75358 4.85266 4.90042 4.94644 5.00077 5.02271 5.10353 5.13370 5.16641 5.21412 5.22777 5.27478 5.29818 5.34002 5.41292 5.52584 5.58707 5.74385 6.27595 6.43130 6.61546 7.10995 7.91161 8.22080 Molecular weight = 343.16amu Principal moments of inertia in cm(-1) A = 0.018624 B = 0.003036 C = 0.002937 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1503.110042 B = 9220.994904 C = 9531.146965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.726 6.726 2 C 0.494 3.506 3 O -0.721 6.721 4 C -0.136 4.136 5 C 0.575 3.425 6 O -0.542 6.542 7 N -0.665 5.665 8 C 0.171 3.829 9 C -0.119 4.119 10 C -0.029 4.029 11 C -0.009 4.009 12 C -0.116 4.116 13 C 0.321 3.679 14 O -0.756 6.756 15 O -0.731 6.731 16 C -0.075 4.075 17 C -0.035 4.035 18 C -0.072 4.072 19 C -0.115 4.115 20 C -0.078 4.078 21 C -0.114 4.114 22 C -0.126 4.126 23 C -0.114 4.114 24 C -0.133 4.133 25 C -0.091 4.091 26 H 0.422 0.578 27 H 0.189 0.811 28 H 0.228 0.772 29 H 0.186 0.814 30 H 0.331 0.669 31 H 0.334 0.666 32 H 0.176 0.824 33 H 0.157 0.843 34 H 0.121 0.879 35 H 0.018 0.982 36 H 0.074 0.926 37 H 0.066 0.934 38 H 0.063 0.937 39 H 0.070 0.930 40 H 0.056 0.944 41 H 0.061 0.939 42 H 0.091 0.909 43 H 0.098 0.902 44 H 0.078 0.922 45 H 0.068 0.932 46 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.197 -14.437 9.539 18.381 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 -0.644 6.644 2 C 0.332 3.668 3 O -0.638 6.638 4 C -0.141 4.141 5 C 0.366 3.634 6 O -0.419 6.419 7 N -0.310 5.310 8 C 0.076 3.924 9 C -0.139 4.139 10 C -0.030 4.030 11 C -0.026 4.026 12 C -0.133 4.133 13 C 0.315 3.685 14 O -0.587 6.587 15 O -0.562 6.562 16 C -0.092 4.092 17 C -0.036 4.036 18 C -0.090 4.090 19 C -0.135 4.135 20 C -0.116 4.116 21 C -0.151 4.151 22 C -0.163 4.163 23 C -0.152 4.152 24 C -0.171 4.171 25 C -0.129 4.129 26 H 0.262 0.738 27 H 0.206 0.794 28 H 0.245 0.755 29 H 0.203 0.797 30 H 0.165 0.835 31 H 0.168 0.832 32 H 0.193 0.807 33 H 0.175 0.825 34 H 0.139 0.861 35 H 0.037 0.963 36 H 0.093 0.907 37 H 0.085 0.915 38 H 0.081 0.919 39 H 0.088 0.912 40 H 0.075 0.925 41 H 0.080 0.920 42 H 0.109 0.891 43 H 0.116 0.884 44 H 0.096 0.904 45 H 0.087 0.913 46 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 6.749 -13.103 8.749 17.140 hybrid contribution -1.970 -1.047 -0.620 2.315 sum 4.779 -14.151 8.129 17.005 Atomic orbital electron populations 1.90648 1.19525 1.91175 1.63069 1.18566 0.85789 0.87257 0.75208 1.90615 1.74295 1.35843 1.63028 1.21683 0.96738 0.95142 1.00541 1.20007 0.79376 0.81149 0.82830 1.90536 1.60483 1.58993 1.31927 1.43735 1.47396 1.28712 1.11176 1.18210 0.90117 0.87949 0.96150 1.21168 1.01302 0.91339 1.00139 1.18275 0.95064 0.95874 0.93752 1.21528 0.95533 0.86933 0.98611 1.21391 0.93129 1.00059 0.98696 1.28619 0.81388 0.59208 0.99299 1.93466 1.65859 1.44284 1.55119 1.93451 1.62684 1.47042 1.53060 1.21753 0.99705 0.89081 0.98701 1.17577 0.96682 0.92182 0.97177 1.20977 0.98586 0.91907 0.97571 1.21192 0.94284 0.98740 0.99280 1.20923 0.98181 0.98075 0.94441 1.22028 1.01681 0.92467 0.98942 1.21595 1.00272 0.97960 0.96494 1.21370 0.97621 1.01004 0.95160 1.20879 1.01807 0.94114 1.00265 1.20326 0.98538 0.99944 0.94067 0.73813 0.79399 0.75526 0.79677 0.83482 0.83159 0.80710 0.82521 0.86128 0.96312 0.90750 0.91548 0.91875 0.91175 0.92528 0.92016 0.89092 0.88384 0.90401 0.91339 0.92482 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 -0.73 -48.53 16.94 19.05 0.32 -48.21 16 2 C 0.49 29.79 6.38 71.23 0.45 30.25 16 3 O -0.72 -48.32 17.75 19.06 0.34 -47.98 16 4 C -0.14 -5.87 0.65 -54.07 -0.04 -5.91 16 5 C 0.58 22.22 2.39 87.66 0.21 22.43 16 6 O -0.54 -22.75 9.80 -3.05 -0.03 -22.78 16 7 N -0.66 -19.35 3.30 -303.57 -1.00 -20.35 16 8 C 0.17 4.03 6.23 38.24 0.24 4.27 16 9 C -0.12 -1.53 9.69 22.67 0.22 -1.32 16 10 C -0.03 -0.34 5.74 -21.25 -0.12 -0.47 16 11 C -0.01 -0.05 9.73 22.30 0.22 0.17 16 12 C -0.12 -1.38 9.65 22.23 0.21 -1.16 16 13 C 0.32 6.75 9.78 22.86 0.22 6.97 16 14 O -0.76 -28.74 17.19 -127.47 -2.19 -30.93 16 15 O -0.73 -25.86 17.20 -127.47 -2.19 -28.06 16 16 C -0.08 -1.38 9.49 22.79 0.22 -1.17 16 17 C -0.04 -0.59 5.74 -21.29 -0.12 -0.71 16 18 C -0.07 -1.45 9.74 22.33 0.22 -1.23 16 19 C -0.12 -3.10 8.59 22.16 0.19 -2.91 16 20 C -0.08 -3.21 4.51 30.14 0.14 -3.08 16 21 C -0.11 -3.79 5.07 31.31 0.16 -3.63 16 22 C -0.13 -3.33 5.14 30.14 0.15 -3.17 16 23 C -0.11 -2.44 5.61 30.19 0.17 -2.27 16 24 C -0.13 -2.88 5.07 28.73 0.15 -2.74 16 25 C -0.09 -2.97 3.71 28.74 0.11 -2.87 16 26 H 0.42 10.67 7.13 -92.70 -0.66 10.00 16 27 H 0.19 0.81 8.06 -2.91 -0.02 0.79 16 28 H 0.23 -1.04 8.06 -2.91 -0.02 -1.06 16 29 H 0.19 1.99 7.73 -2.91 -0.02 1.96 16 30 H 0.33 11.01 8.90 -74.06 -0.66 10.35 16 31 H 0.33 10.38 8.90 -74.06 -0.66 9.73 16 32 H 0.18 3.39 7.73 -2.91 -0.02 3.37 16 33 H 0.16 2.60 8.06 -2.91 -0.02 2.58 16 34 H 0.12 4.24 6.19 -2.91 -0.02 4.22 16 35 H 0.02 0.88 7.71 -2.38 -0.02 0.86 16 36 H 0.07 2.81 6.63 -2.39 -0.02 2.79 16 37 H 0.07 1.90 8.14 -2.39 -0.02 1.88 16 38 H 0.06 2.42 6.06 -2.39 -0.01 2.40 16 39 H 0.07 1.60 8.14 -2.39 -0.02 1.58 16 40 H 0.06 1.63 4.13 -2.39 -0.01 1.62 16 41 H 0.06 1.41 6.98 -2.38 -0.02 1.39 16 42 H 0.09 1.40 8.14 -2.39 -0.02 1.38 16 43 H 0.10 1.50 8.14 -2.39 -0.02 1.48 16 44 H 0.08 1.53 4.48 -2.39 -0.01 1.52 16 45 H 0.07 2.32 7.47 -2.39 -0.02 2.30 16 46 H 0.06 1.86 7.63 -2.39 -0.02 1.84 16 Total: -1.00 -99.79 359.51 -4.07 -103.87 By element: Atomic # 1 Polarization: 65.29 SS G_CDS: -2.31 Total: 62.98 kcal Atomic # 6 Polarization: 28.47 SS G_CDS: 2.99 Total: 31.46 kcal Atomic # 7 Polarization: -19.35 SS G_CDS: -1.00 Total: -20.35 kcal Atomic # 8 Polarization: -174.20 SS G_CDS: -3.75 Total: -177.95 kcal Total: -99.79 -4.07 -103.87 kcal The number of atoms in the molecule is 46 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. REAL300009850702.mol2 47 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 71.831 kcal (2) G-P(sol) polarization free energy of solvation -99.793 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -27.962 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.075 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.867 kcal (6) G-S(sol) free energy of system = (1) + (5) -32.036 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.50 seconds