diff -ruN OpenMolcas-v22.06.orig/src/Include/Molcas.fh OpenMolcas-v22.06/src/Include/Molcas.fh --- OpenMolcas-v22.06.orig/src/Include/Molcas.fh 2023-01-03 08:39:47.368839000 +0100 +++ OpenMolcas-v22.06/src/Include/Molcas.fh 2023-01-03 08:41:44.103750000 +0100 @@ -14,7 +14,7 @@ Integer, Parameter :: mxroot = 600 Integer, Parameter :: mxNemoAtom = 200 Integer, Parameter :: Mxdbsc=1000 - Integer, Parameter :: MxShll=1000 + Integer, Parameter :: MxShll=2000 #else Integer, Parameter :: mxAtom = 6 Integer, Parameter :: mxroot = 2