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quack/examples/molecule.C2H2

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# nAt nEla nElb nCore nRyd
4 7 7 0 0
# Znuc x y z
C 0.00000000 0.00000000 +1.14048351
C 0.00000000 0.00000000 -1.14048351
H 0.00000000 0.00000000 +3.14009043
H 0.00000000 0.00000000 -3.14009043