mirror of
https://github.com/pfloos/quack
synced 2024-11-05 13:43:51 +01:00
12 lines
636 B
Plaintext
12 lines
636 B
Plaintext
10
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Thioacetone,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.36235955
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C 0.00000000 1.26230829 1.16781524
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C 0.00000000 -1.26230829 1.16781524
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S 0.00000000 0.00000000 -1.26960357
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H 0.00000000 2.14109996 0.52965672
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H 0.00000000 -2.14109996 0.52965672
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H 0.87787737 1.28379569 1.81884557
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H -0.87787737 1.28379569 1.81884557
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H 0.87787737 -1.28379569 1.81884557
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H -0.87787737 -1.28379569 1.81884557 |