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QuantumPackage/tests/input/hco.xyz

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2019-01-25 11:39:31 +01:00
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HCO Geo: Experiment Mult: 2 symmetry: 15
C 0.0 0.0 0.0
H 1.08 0.0 0.0
O -0.5899 1.0427 0.0