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[交流] 【求助】轨道对称性占据有问题

计算一个构型D3h，轨道的初始猜测没有问题,如下：
Initial guess orbital symmetries:
   Occupied  (E') (E') (A1') (A1') (E') (E') (E') (E') (A1')
               (A2') (E') (E') (A2") (E") (E") (A1') (E') (E')
               (E') (E') (A1') (E') (E') (E") (E") (A2') (A2")
               (A1') (A2") (A1') (E") (E")
   Virtual (E') (E') (A1") (E') (E') (A2') (E") (E") (E')
               (E') (A1') (A2") (E') (E') (A1') (E") (E") (E')
               (E') (A1') (E') (E') (A2') (A1') (A2") (E') (E')
               (A1') (A1') (E') (E') (E") (E") (E") (E") (E')
               (E') (A2") (E') (E') (A2') (E') (E') (A1") (A1')
               (A2") (E') (E') (E") (E") (E') (E') (A1') (E")
               (E") (E') (E') (A1') (A2') (E') (E') (A1') (A2')
               (E') (E') (E') (E') (A2") (A1') (E") (E") (E')
               (E') (A1") (A2") (A1') (E") (E") (E') (E') (E")
但是接下去的几轮轨道就出现问题，如下：
Orbital symmetries:
   Occupied  (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?C)
               (?B) (?C) (?B) (?C) (?B) (?A) (?A) (?A) (?D) (?D)
               (?D) (?D) (?E) (?D) (?E) (?D) (?E) (?D) (?D) (?E)
               (?E) (?D)
   Virtual (?D) (?D) (?E) (?D) (?D) (?D) (?E) (?D) (?E) (?D)
               (?D) (?D) (?E) (?D) (?E) (?D) (?E) (?D) (?E) (?D)
               (?D) (?D) (?D) (?D) (?D) (?D) (?E) (?D) (?D) (?D)
               (?E) (?E) (?D) (?E) (?D) (?D) (?E) (?D) (?D) (?E)
               (?D) (?D) (?D) (?E) (?E) (?D) (?D) (?D) (?E) (?E)
               (?D) (?D) (?D) (?E) (?E) (?D) (?D) (?D) (?D) (?D)
               (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?E) (?D)
               (?D) (?E) (?D) (?E) (?E) (?D) (?D) (?E) (?E) (?E)
               (?E) (?E) (?D) (?D) (?D) (?E) (?D) (?D) (?D) (?D)
               (?E) (?E) (?D) (?D) (?D) (?E) (?E) (?D) (?E) (?D)
               (?D) (?D) (?D) (?D) (?D) (?E) (?D) (?E) (?D) (?E)
               (?D) (?D) (?D) (?E) (?D) (?D) (?E) (?D) (?E) (?D)
Unable to determine electronic state:  an orbital has unidentified symmetry.

请问有没有什么解决的方案~

ps：虽然对称性出现问题，每轮也照样能收敛，但是会一直振荡，得不到准确的电子态。

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