*

βxxx

βxxy

βxyy

βyyy

βxxz

βxyz

βyyz

βxzz

βyzz

βzzz

βii (esu)

DFT/6-311+G(dp)

147.4

13.71

8.358

−5.069

−0.002

−0.002

0.0007

−1.7970

3.3174

0.003

1.334 × 10?30

HF/6-311G

149.3

14.31

6.997

−4.871

−0.004

−0.002

0.0008

−1.9195

3.6094

0.003

1.338 × 10?30