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xianyuan

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[交流] 做opt时出错,请高人指点

我在做有机结构opt和freq时,出错了,请各位帮忙解决.出错信息如下:
ange of M.O.s used for correlation:    1 712
NBasis= 712 NAE= 117 NBE= 117 NFC=    0 NFV=    0
NROrb= 712 NOA= 117 NOB= 117 NVA= 595 NVB= 595

**** Warning!!: The largest alpha MO coefficient is  0.15970496D+02

PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 1 centers at a time, making 53 passes doing MaxLOS=2.
Estimated number of processors is: 3
FoFDir/FoFCou used for L=0 through L=2.
DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
DoAtom=TT
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 6 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2.
      There are 159 degrees of freedom in the 1st order CPHF.
159 vectors were produced by pass  0.
AX will form 6 AO Fock derivatives at one time.
157 vectors were produced by pass  1.
156 vectors were produced by pass  2.
156 vectors were produced by pass  3.
Erroneous read. Read -1 instead of 12183744.
fd = 4
g_read

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