Dear Edoapra
I employed your input without n in the memory group,
carried out the calculation with three cores, and the calculation finishes at the 14th step.
...
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 14 ... -1.96D-07 7.74D-06 1.95D-07 57.0
...
This is the result from NWCHEM6.6 obtained by your input.
Pastebin.com is not accessible to me.
Very Best Regards!
|