* xyz 0 2
<原子坐标>
程序异常中断后打开.out文件查看发现，SCF未能收敛（原文是：”SCF NOT CONVERGED AFTER 1630 CYCLES“）。接下来（直至.out文件末尾）的输出内容如下：
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 7]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 12]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 1]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 11]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 13]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 2]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 3]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 4]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 6]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 8]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 0]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 10]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 5]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
[file orca_leanscf/orca_leanscf.cpp, line 306, Process 9]: Error (ORCA_LEANSCF): unfortunately, the SCF has not converged. There may be a way out but we have to stop here
job aborted:
[ranks] message
[0-3] process exited without calling finalize
[4] terminated
[5-6] process exited without calling finalize
[7] terminated
[8] process exited without calling finalize
[9-10] terminated
[11-13] process exited without calling finalize
---- error analysis -----
[0-3,5-6,8,11-13] on FURINA
C:\ORCA_6.1.1\orca_leanscf_mpi.exe ended prematurely and may have crashed. exit code 0xc0000409
---- error analysis -----
ORCA finished by error termination in LEANSCF
Calling Command: mpiexec -np 14 C:\ORCA_6.1.1\orca_leanscf_mpi.exe paper_3.gbw paper_3
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run