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[ÇóÖú] ²ËÄñÇóÖúoptimization plotͼ²»ÏÔʾµÄÎÊÌâ

ÊäÈëÎļþ
%chk=G:\gaussian\exercise\ben opt.chk
#p opt hf/3-21g geom=connectivity

ben opt

0 1
C                 -0.83333332    1.14583335    0.00000000
C                  0.56182668    1.14583335    0.00000000
C                  1.25936468    2.35358435    0.00000000
C                  0.56171068    3.56209335   -0.00119900
C                 -0.83311432    3.56201535   -0.00167800
C                 -1.53071532    2.35380935   -0.00068200
H                 -1.38309232    0.19351635    0.00045000
H                  1.11133468    0.19332035    0.00131500
H                  2.35904468    2.35366435    0.00063400
H                  1.11191068    4.51423635   -0.00125800
H                 -1.38323632    4.51429635   -0.00263100
H                 -2.63031932    2.35399235   -0.00086200

1 2 1.5 6 1.5 7 1.0
2 3 1.5 8 1.0
3 4 1.5 9 1.0
4 5 1.5 10 1.0
5 6 1.5 11 1.0
6 12 1.0
7
8
9
10
11
12




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