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ÊäÈ룺# b3lyp/6-311+g(2d,p) pop=NBO scf=(maxcycle=500, tight)
Charge =  0 Multiplicity = 2

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SCF Done:  E(UB+HF-LYP) =  -5204.25052453     A.U. after   32 cycles
             Convg  =    0.6735D-08             -V/T =  2.0016
             S**2   =   1.9323
Annihilation of the first spin contaminant:
S**2 before annihilation     1.9323,   after     2.5168

¸ß˹¹«Ë¾»ØÐÅ£ºI agree that this is a large value for S**2 but this really is a
statement about system rather than something you can control.

   1) have you check the stability of the wavefunction?  You have a number
      of negative eigenvalues, run STABLE=Opt Guess=Read

   2) are you sure that a doublet is the lowest energy state, a large
      value for S**2 says the alpha and beta orbitals are different,
      this can occur if you have the highest beta occupied different
      from the alpha orbitals where it may be unoccupied.  Again stability
      may switch this or higher spin states may be more stable.

Try both of these.

¿ÉÎÒ×öÁËSTABLE=Opt ºó·¢ÏÖ²¨º¯ÊýÊÇÎȶ¨µÄ
Eigenvectors of the stability matrix:

Eigenvector   1:   ?Spin  -A'   Eigenvalue= 0.0295043
    111A ->112A        0.93202
    110B ->111B       -0.18620
    110B ->113B       -0.10726
The wavefunction is stable under the perturbations considered.
The wavefunction is already stable.
The wavefunction is already stable.

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