Additional Gaussian Input Properties

[jonlym]

Currently, we can only read a handful of properties from Gaussian (complete list available on our documentation page).

@lqcata suggested some additional properties to add. He also provided the associated patterns, lines and an example log file.

Many of the properties are not immediately useful for calculating thermochemistry but could become useful with more complex models.

Items	Keywords	Line	Attribute in pMuTT
Gaussian Version	******************************************	76	notes
Charge	Multiplicity	111	notes
General outputs (Functional, Basis, job_type, time, charge, multiplicity, Coordinates)	l9999.exe	1737-1775	notes
Electronic State	The electronic state	2575	notes
Frequencies, IR intensity and vectors. Etc	Frequencies	2960-6017	notes
Convergence or not	Converged?	6655-6659	notes
Multiplicity	Multiplicity	111,1808	spin
XYZ Coordinates	'Coordinates (Angstroms)’	2211-2266	N/A - Handled by ASE
Electronic Energy	HF=		N/A - Handled by ASE
Electronic Energy	‘SCF Done’	2337	N/A - Handled by ASE
Molecular mass	Molecular mass	6076	N/A - Handled by ASE
Temperature and Pressure in Thermochemistry	Temperature	6022	N/A - Supplied by user when evaluating therochemical properties