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https://github.com/pfloos/quack
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20 lines
829 B
Plaintext
20 lines
829 B
Plaintext
4
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Acetylene,^1\Sigma_g,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.60351788
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C 0.00000000 0.00000000 -0.60351788
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H 0.00000000 0.00000000 1.66166429
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H 0.00000000 0.00000000 -1.66166429
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4
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Acetylene,^1A_u,CC3,aug-cc-pVTZ
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C 0.68564316 0.00000000 -0.00976886
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C -0.68564316 0.00000000 0.00976886
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H 1.28028433 0.00000000 0.90426692
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H -1.28028433 0.00000000 -0.90426692
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4
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Acetylene,^1A_2,CC3,aug-cc-pVTZ
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C 0.00000000 0.67117931 -0.06205209
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C 0.00000000 -0.67117931 -0.06205209
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H 0.00000000 1.41439715 0.73888624
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H 0.00000000 -1.41439715 0.73888624 |