用ORCA优化过渡态S1和T1计算荧光出错

dengyh

请问各位老师，在用ORCA计算荧光发射时，可以同时进行S1和T1激发态的优化吗，我在这里计算时出错了，请问各位这个错误是什么意思，是输入文件哪里不对吗？谢谢大家
输入文件
! B3LYP D3 def2-TZVP def2/J RIJCOSX tightSCF opt noautostart miniprint nopop
%maxcore  6000
%pal nprocs   3 end
%tddft
nroots 1
dosoc true
TDA false
printlevel 3
end
* xyz   0   1
C     -1.14979763    1.19702083   -1.35581781
H     -0.78657339    0.16988112   -1.35580928
H     -0.78662769    1.71054483   -0.46626743
H     -0.78665046    1.71051265   -2.24539722
H     -2.23925171    1.19704146   -1.35580929
*

输出文件结尾
Eigenvalues of the transformed Hamiltonian in au**2:

          0      -0.000635
          1       0.037430
          2       0.047173

[file orca_tools/Tool-Linalg/qcrpasolv.cpp, line 785, Process 0]: Rebuilding of the RPA subspace failed because there are no old eigenvectors, aborting

[file orca_tools/Tool-Linalg/qcrpasolv.cpp, line 785, Process 2]: Rebuilding of the RPA subspace failed because there are no old eigenvectors, aborting

[file orca_tools/Tool-Linalg/qcrpasolv.cpp, line 785, Process 1]: Rebuilding of the RPA subspace failed because there are no old eigenvectors, aborting


job aborted:
[ranks] message

[0-2] process exited without calling finalize

---- error analysis -----

[0-2] on PC201901101018
D:\study\Orca686\Orca\orca_cis_mpi.exe ended prematurely and may have crashed. exit code 78

---- error analysis -----

ORCA finished by error termination in CIS
Calling Command: mpiexec -np 3  D:\study\Orca686\Orca\orca_cis_mpi.exe 111S1T1opt.cisinp.tmp 111S1T1opt
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run