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xixi1007

木虫 (小有名气)

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[求助] gaussian算高对称性分子的非谐性频率出错

我用gaussian09计算一个具有 Oh对称性的分子的非谐性频率，计算总是在中间终止，如下所示，请问是怎么回事啊

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2nd order Perturbative Anharmonic Analysis
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Spherical Top with OH Symmetry
Inertia Moments (amu-Ang**2) Ia: 779.94328 Ib: 779.94328 Ic: 779.94328
Rotational Constants (cm-1) a:    0.02161  b:    0.02161  c:    0.02161
Rotational Constants (GHz) a:    0.64797  b:    0.64797  c:    0.64797
For representation A1G
2 Vibrations with frequencies:
2116.21 245.31
For representation A1U
For representation A2G
For representation A2U
For representation EG
4 Vibrations with frequencies:
2088.74 2088.74 253.08 253.08
For representation EU
For representation T1G
3 Vibrations with frequencies:
349.81 349.81 349.81
For representation T1U
12 Vibrations with frequencies:
2086.40 2086.40 2086.40 528.16 528.16 528.16
271.72 271.72 271.72 132.88 132.88 132.88
For representation T2G
6 Vibrations with frequencies:
487.32 487.32 487.32 117.61 117.61 117.61
For representation T2U
6 Vibrations with frequencies:
464.89 464.89 464.89    90.46    90.46    90.46

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