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¸÷λ´óÉñ£¬ÎÒ½¨Á¢ÁËËÄÂÈ»¯Ì¼µÄ·Ö×ÓÄ£°å£¬ÈçÏÂËùʾ£¬µ«ÊÇÓÃmoleculeÃüÁîµ÷ÓÃdataÎļþʱ£¬×ÜÊdzöÏÖ Unknown section in molecule file (../molecule.cpp:

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#####ccl4·Ö×ÓÄ£°å#####
5 atoms
4 bonds
6 angles

Coords

1    -2.982    1.067     0.000
2    -3.362    0.028     0.278   
3    -3.362    1.344    -1.038
4    -3.362    1.826     0.760   
5    -1.842    1.066     0.000

Types

1   1
2   2
3   2
4   2
5   2

Charges

1    0.904
2   -0.226
3   -0.226
4   -0.226
5   -0.226

Bonds

1   1    1 2
2   1    1 3
3   1    1 4
4   1    1 5

Angles

1   1      2 1 3
2   1      2 1 4
3   1      2 1 5
4   1      3 1 4
5   1      3 1 5
6   1      4 1 5

Special Bonds Counts

1   4 0 0
2   1 3 0
3   1 3 0
4   1 3 0
5   1 3 0

Special Bonds

1   2 3 4 5
2   1 3 4 5
3   1 2 4 5
4   1 2 3 5
5   1 2 3 4

Shake Flags

1   1
2   2
3   2
4   2
5   2

Shake Atoms

1   1 2 3 4 5
2   1 2
3   1 3
4   1 4
5   1 5

Shake Bond Types

1   1 1 1 1 1
2   1
3   1
4   1
5   1
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