3.7 Q-Chem Output File
When Q-Chem is invoked using
qchem infile outfile
the output file outfile contains a variety of information, depending on the type of job(s), but in general consists of the following.
Q-Chem citation
User input (for record-keeping purposes)
Molecular geometry in Cartesian coordinates
Molecular point group, nuclear repulsion energy, number of
- and 
-spin electrons Basis set information (number of functions, shells and function pairs)
SCF details (method, guess, and convergence procedure)
Energy and DIIS error for each SCF iteration
Results of any post-SCF calculation that is requested
Results of any excited-state calculation that is requested
Molecular orbital symmetries and energies
Wave function analysis
Message signaling successful job completion
Note: If outfile above already exists when the job is started, then the existing file is overwritten with the results of the new calculation.