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input_sample_1.txt
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input_sample_1.txt
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system_charge 0
is_periodic true true false
periodic_box_sizes 300 300 300
atomic_basis fulle_collection_1
xc_coefficients fulle_collection_1
BEGIN MOLECULE_LIST
BEGIN MOLECULE H2O
O 0.0000000000 0.0000000000 0.0000000000
H -0.7995710576 -0.5711320411 0.0000000000
H 0.7995710576 -0.5711320411 0.0000000000
END MOLECULE
BEGIN MOLECULE CO2
O -2.3200001670 0.0000000000 0.0000000000
C -1.1600000835 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000
END MOLECULE
END MOLECULE_LIST
BEGIN MOLECULAR_SYSTEM
H2O PRINT EULER_XYZ 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H2O PRINT EULER_XYZ 0.0000000000 3.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H2O PRINT EULER_XYZ 0.0000000000 -3.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
CO2 NO_PRINT QUATERNION 0.0000000000 6.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000
CO2 PRINT QUATERNION 0.0000000000 -6.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000
END MOLECULAR_SYSTEM