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qp2/tests/input/h3coh.xyz
2019-01-25 11:39:31 +01:00

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H3COH Geo: Experiment Mult: 1 symmetry: 18
C -0.0503 0.6685 0.0
H -1.0807 1.0417 0.0
H 0.465 1.0417 0.8924
H 0.465 1.0417 -0.8924
H 0.8544 -1.0677 0.0
O -0.0503 -0.7585 0.0