Hi @arka,
Your error looks really quite similar to the one described in this post which was caused by a memory leak due to an integer overflow. This bug was fixed yesterday in this PR to the master branch of Psi4. Are you running a compiled Psi4, or one installed from a binary (either through conda or the installer)? If you’re running a compiled Psi4, try updating your clone to the current master and re-build.
If that doesn’t fix it, could you post the resulting error message & traceback (surrounded by triple backticks (```; this way, the plain text of the output file doesn’t get mangled by the forum’s auto formatting)?
Cheers & good luck,
~ Dom