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>50 atoms in ASE gaussian calculation.

Created
TagsASEGaussian

ASE will fail in parsing gaussian16 output file with more than 50 atoms. It's caused by the reading of orientation. The problems could be solved by adding a IOp(2/9=2000). And the option should be like:

calc = Gaussian(label='calc/gaussian',
                xc='B3LYP',
                nprocshared="8",
                mem='1GB',
                basis='def2svp',
                scf='maxcycle=100',
                ioplist=["2/9=2000"])