oniom报错l401求助Error in GetGes

〇66

可以麻烦各位老师看看oniom报错的原因吗。输入输出文件在附件已上传，谢谢。
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***** Axes restored to original set *****
Cartesian Forces:  Max     0.192817036 RMS     0.009812614
ONIOM: saving gridpoint  3
ONIOM: restoring gridpoint  2
ONIOM: restoring gridpoint  2 on chk file.
ONIOM: generating point  2 -- high level on model system.
Standard basis: def2SVP (5D, 7F)
There are   440 symmetry adapted cartesian basis functions of A   symmetry.
There are   413 symmetry adapted basis functions of A   symmetry.
   413 basis functions,   724 primitive gaussians,   440 cartesian basis functions
    96 alpha electrons       96 beta electrons
       nuclear repulsion energy      2387.3421864035 Hartrees.
NAtoms=  816 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Nuclear repulsion after empirical dispersion term =     2387.3181052751 Hartrees.
One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=   16836 NPrTT=   64992 LenC2=   13838 LenP2D=   35202.
LDataN:  DoStor=T MaxTD1= 4 Len=   56
NBasis=   413 RedAO= T EigKep=  1.39D-04  NBF=   413
NBsUse=   413 1.00D-06 EigRej= -1.00D+00 NBFU=   413
Initial guess from the checkpoint file:  "01pht5-2-e.chk"
B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
Error in GetGes, IURead= 2 INum=   524 IndMO=       0 NRI=1 NDimBl=1 MB=   816 NWrd=           0.
Error termination via Lnk1e in /public/home/acgcwoz92l/software/g16/l401.exe at Sun Jul 20 00:59:53 2025.
Job cpu time:       2 days 11 hours  8 minutes 55.1 seconds.
Elapsed time:       0 days  1 hours 52 minutes 47.7 seconds.
File lengths (MBytes):  RWF=    141 Int=      0 D2E=      0 Chk=     43 Scr=      1

sobereva

尝试基于最后一步坐标继续优化

〇66

sobereva 发表于 2025-7-22 05:43
尝试基于最后一步坐标继续优化

非常感谢老师，按您说的方法已成功解决。想问一下这样报错的原因一般是什么导致的呢。

sobereva

〇66 发表于 2025-7-24 21:41
非常感谢老师，按您说的方法已成功解决。想问一下这样报错的原因一般是什么导致的呢。

99.9%的概率是极个别情况下暴露的程序bug