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lsq_phi

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[交流] 【求助】gaussian09 l502出错，求助！

请问各位，计算出现以下错误是由于什么原因？需要做怎样的修改？非常感谢！！

Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1400522.
EnCoef did 100 forward-backward iterations
EnCoef did    7 forward-backward iterations
EnCoef did    3 forward-backward iterations
EnCoef did    1 forward-backward iterations
EnCoef did    3 forward-backward iterations
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal  3 Erem= -157.514853469214    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal  1 Erem= -158.024175306549    Crem= 0.000D+00
Matrix for removal  1 Erem= -158.024316126816    Crem= 0.000D+00
.......
Matrix for removal 19 Erem= -158.060278530047    Crem= 0.000D+00
Matrix for removal 19 Erem= -158.060278639850    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -158.060278575022    Crem= 0.000D+00
Density matrix is not changing but DIIS error= 9.84D-02 CofLast= 0.00D+00.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB+HF-LYP) =  -158.020133381    A.U. after  129 cycles
         Convg  = 0.9451D-04          -V/T =  1.9918
Convergence failure -- run terminated.
Error termination via Lnk1e in d:\g09w\l502.exe at Fri Mar 11 12:01:32 2011.

我用了“ # nmr=giao blyp/6-31++g(d,p) iop(3/76=1000000001,3/77=0999900001,3/78=
0000100001) geom=allcheck guess=read”关键字

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