Original Calculations Mz10 084

Calculations with the cations required increasing OMMAX1 and OMMAX2 to .18 .20 .22 and .45 .50 .55, respectively.
RMAXS was increased to 5.

Calculations without the cations went smoothly using default values.

No problems converting ELF file to .xsf format: All three plotting grids were the same and the figures for both with and without cation matched those in DataExplorer.

integrate_charge.pl gave correct location of ELF maximum within lone pair.

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