使用orca计算过渡金属的epr谱，准备先使用较小基组泛函优化结构，再使用大基组计算epr。但是在优化结构部分报错，并且不收敛。该怎么解决呢？
输入文件如下：
! medium-opt
%MaxCore 2500
%pal nprocs 12 end
* xyz -1 2
Ti 0.00500000 0.00500000 0.01200000
Ni 2.31700000 2.33100000 1.55300000
... ...
*
报错内容如下：
job aborted:
[ranks] message
[0-11] process exited without calling finalize
---- error analysis -----
[0-11] on DESKTOP-AGRA501
C:\Orca\orca_scf_mpi.exe ended prematurely and may have crashed. exit code 125
---- error analysis -----
ORCA finished by error termination in SCF
Calling Command: mpiexec -np 12 C:\Orca\orca_scf_mpi.exe C:\YXY\orca\Ni.gbw b C:\YXY\orca\Ni
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
并且提示SCF不收敛：
This wavefunction IS NOT CONVERGED!
And it is 'too far' from meeting the convergence thresholds.