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Dear Prof. Lu,

I recently performed an (EDA), but obtained extremely large interaction energies. I would like to understand the possible reasons behind these unusually high values.

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***** Final results *****
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Total interaction energy: -792852.24 kcal/mol

Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els): 1882107.91 kcal/mol
Exchange (E_x): -70.49 kcal/mol
Pauli repulsion (E_rep): 242.07 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep): 171.59 kcal/mol
awk: fatal: cannot open file `-.15016239557' for reading (No such file or directory)
DFT correlation (E_DFTc): -16.55 kcal/mol
Dispersion correction (E_dc): -7.57 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc): -24.13 kcal/mol

The following files were used in the calculation:

template.txt

system.txt

fragment.txt