mirror of https://github.com/pfloos/quack
14 lines
765 B
Plaintext
14 lines
765 B
Plaintext
12
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Streptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.34618316
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C 0.00000000 1.18691749 -0.36461007
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C 0.00000000 -1.18691749 -0.36461007
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N 0.00000000 2.39335839 0.16339289
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N 0.00000000 -2.39335839 0.16339289
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H 0.00000000 0.00000000 1.42697001
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H 0.00000000 1.15616841 -1.44693238
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H 0.00000000 -1.15616841 -1.44693238
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H 0.00000000 3.21450444 -0.41770640
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H 0.00000000 -3.21450444 -0.41770640
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H 0.00000000 2.53317112 1.16129363
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H 0.00000000 -2.53317112 1.16129363 |