mirror of https://github.com/pfloos/quack
12 lines
632 B
Plaintext
12 lines
632 B
Plaintext
10
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Pyrrole,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 1.12145687 0.33167012
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C 0.00000000 -1.12145687 0.33167012
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C 0.00000000 0.71210775 -0.98166028
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C 0.00000000 -0.71210775 -0.98166028
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N 0.00000000 0.00000000 1.11621673
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H 0.00000000 0.00000000 2.11807071
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H 0.00000000 2.10426476 0.76640842
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H 0.00000000 -2.10426476 0.76640842
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H 0.00000000 1.35853844 -1.84067536
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H 0.00000000 -1.35853844 -1.84067536 |