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老师，以下是部分log文件，麻烦老师指导一下，谢谢老师！
部分log文件：
Rotational constants (GHZ): 0.0892566 0.0415605 0.0360168
Leave Link 202 at Thu Jul 29 08:49:25 2021, MaxMem= 6710886400 cpu: 0.0
(Enter /home/wangwanghuai/soft/g09/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 1247 symmetry adapted cartesian basis functions of A symmetry.
There are 1208 symmetry adapted basis functions of A symmetry.
1208 basis functions, 1854 primitive gaussians, 1247 cartesian basis functions
155 alpha electrons 155 beta electrons
nuclear repulsion energy 4923.3934300201 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141
NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy= -0.1548644451 Hartrees.
Nuclear repulsion after empirical dispersion term = 4923.2385655750 Hartrees.
Leave Link 301 at Thu Jul 29 08:49:25 2021, MaxMem= 6710886400 cpu: 0.4
(Enter /home/wangwanghuai/soft/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 1208 RedAO= T EigKep= 1.15D-06 NBF= 1208
NBsUse= 1206 1.00D-06 EigRej= 2.80D-07 NBFU= 1206
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 1078 1087 1096 1113 1115 MxSgAt= 89 MxSgA2= 89.
Leave Link 302 at Thu Jul 29 08:49:29 2021, MaxMem= 6710886400 cpu: 35.0
(Enter /home/wangwanghuai/soft/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Jul 29 08:49:29 2021, MaxMem= 6710886400 cpu: 2.4
(Enter /home/wangwanghuai/soft/g09/l401.exe)
Lowest energy guess from the checkpoint file: "2tp-phgas-of.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999973 -0.002902 -0.004266 -0.005175 Ang= -0.84 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999159 0.013722 0.018126 0.034134 Ang= 4.70 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 2.51D-01
Max alpha theta= 13.921 degrees.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)= -526 Len= 1456848 IPos= 0 Q= 47277885125960
dumping /fiocom/, unit = 1 NFiles = 82 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 121576960 FType=2 FMxFil=10000
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Length 388 1024 512 1536 1536 916992
Number 0 0 0 0 0 0
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Length 102504 1456848 1456848 1456848
dumping /fiocom/, unit = 2 NFiles = 52 SizExt = 0 WInBlk = 512
defal = F LstWrd = 14719488 FType=2 FMxFil=10000
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dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40448
End 65536
End1 65536
Wr Pntr 40448
Rd Pntr 40448
Length 25088
Error termination in NtrErr:
NtrErr Called from FileIO. |
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发表于 Post on 2021-8-18 15:33:11
楼主 Author