Hi Michael
you can also try to reduce EPS_DEFAULT to 1.0E-12 or less for a better numerical accuracy.
HTH
Matthias
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Hello Michael
The OT convergence criterion is defined by the wavefunction gradient printed in the column “Convergence” which reached already 6.8E-10 and not by the energy change between two consecutive SCF iteration steps. You can also try an alternative OT minimizer like CG or restart using diagonalization with DIIS instead of OT. On the other hand, your system seems to be well converged already.
Best
Matthias
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