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专业: 理论和计算化学

[求助] 单点能出错已有2人参与

请问一下我用高斯计算CCSD下的单点时出现
Rotational constants (GHZ):    11.7562626    1.1161027    1.0193306
Leave Link  202 at Sun Jan 12 13:39:08 2014, MaxMem= 2097152000 cpu:    0.0
(Enter /scratch/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
There are 44 symmetry adapted basis functions of A1  symmetry.
There are 16 symmetry adapted basis functions of A2  symmetry.
There are 18 symmetry adapted basis functions of B1  symmetry.
There are 39 symmetry adapted basis functions of B2  symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
117 basis functions, 292 primitive gaussians, 123 cartesian basis functions
31 alpha electrons    28 beta electrons
   nuclear repulsion energy    230.3551275328 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM=  300 NAOKFM=F Big=F
Leave Link  301 at Sun Jan 12 13:39:08 2014, MaxMem= 2097152000 cpu:    0.7
这样的提示错误是什么意思，该怎么改

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