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36 lines
775 B
Text
36 lines
775 B
Text
&GLOBAL
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PROJECT c_5_O2
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RUN_TYPE ENERGY
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&QS
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METHOD PM6
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&SE
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&END SE
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&END QS
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&SCF
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MAX_SCF 0
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&END SCF
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&END DFT
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&SUBSYS
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&CELL
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#alpha O_2 & C2/m-C_{2h}^3 #12 & mC4 & Meier and Helmholdt, PRB 29, 1387 (1984)
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A 2.69450000 -1.71650000 0.00000000
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B 2.69450000 1.71650000 0.00000000
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C -3.41088214 0.00000000 3.75245573
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&END CELL
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&COORD
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SCALED
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O 0.10500000 0.10500000 0.17100000 -0.01741585 0.00000000 0.64166993
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O -0.10500000 -0.10500000 -0.17100000 0.01741585 0.00000000 -0.64166993
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&END COORD
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&PRINT
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&SYMMETRY
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CHECK_SYMMETRY 2/m
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&END SYMMETRY
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&END PRINT
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&END SUBSYS
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&END FORCE_EVAL
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