Hi Katarina
The accuracy of the electron count in your calculation is quite poor (only 2E-5) which is most likely caused by the too large EPS_DEFAULT value of only 1.0E-7. This affects the population analyses afterwards. Try a tighter EPS_DEFAULT value like 1.0E-12 and check if the “Total charge density on r-space grids:” at the end of your SCF is at least accurate to 1.0E-7 or less.
HTH
Matthias
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