报错文件放到附件里面了，报错信息如下:
file orca_mdci/mdci_rhf_dlpno_eom.cpp, line 3730, Process 2]: Error (ORCA_MDCI): Solution of the EA=EOM-DLPNO-CCSD equations failed.
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[22496,1],7]
Exit code: 125
此外，out文件的最后有如下提示（见附件）：
Warning: high double excitation character, excluding from the STEOM transformation
Final no active EA roots: 7
[file orca_mdci/mdci_rhf_dlpno_eom.cpp, line 3730, Process 0]: Error (ORCA_MDCI): Solution of the EA=EOM-DLPNO-CCSD equations failed.
[file orca_mdci/mdci_rhf_dlpno_eom.cpp, line 3730, Process 6]: Error (ORCA_MDCI): Solution of the EA=EOM-DLPNO-CCSD equations failed
out文件往上翻还提示：
--- The EOM iterations have NOT converged ---
EA STATE= 0: percentage singles 93.406
EA STATE= 1: percentage singles 93.975
EA STATE= 2: percentage singles 93.495
EA STATE= 3: percentage singles 93.657
EA STATE= 4: percentage singles 93.439
EA STATE= 5: percentage singles 93.180
EA STATE= 6: percentage singles 65.750