log.harmonic-shift-cut-none
778d32327db2master

log.harmonic-shift-cut-none
View Options

			Step Temp E_pair E_mol TotEng Press
			0 0 0 -399.98185 -399.98185 82.670827
			1 0.046543578 0 -399.98255 -399.98185 81.107729
			--
			Step Temp E_pair E_mol TotEng Press
			0 0.046543578 0 -180.16414 -180.16344 36.550781
			1 0.095879348 0 -180.16488 -180.16345 34.843250
			--
			Step Temp E_pair E_mol TotEng Press
			1 0.046543578 0 -399.98255 -399.98185 81.107729
			2 0.17899078 0 -399.98454 -399.98187 76.471982