You are working on the pyscf/pyscf repository. The source code is checked out at /testbed at commit…

You are working on the pyscf/pyscf repository. The source code is checked out at /testbed at commit…: a task in SWE-Lego-RL-2699 (Harbor dataset). geom str = """ H -0.00021900 -0.20486000 -2.17721200 H -0.00035900 -1.27718700 -2.17669400 """