47 lines
1004 B
Plaintext
47 lines
1004 B
Plaintext
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$CONTRL
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EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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MAXIT=100
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ISPHER=1
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MULT=1
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ICHARG=0
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MPLEVL=0
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MAXIT=200
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$END
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$SYSTEM
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MEMORY=40000000
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PARALL=.FALSE.
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$END
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$GUESS
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GUESS=HUCKEL
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$END
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$SCF
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SOSCF=.T.
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DIIS=.F.
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NOCONV=.F.
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SHIFT=.T.
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DAMP=.T.
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RSTRCT=.F.
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$END
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$BASIS
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GBASIS=CCD
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$END
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$DATA
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title
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C1 0
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C 6.0 0.22047002 1.09013818 0.00000000
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C 6.0 -0.80762172 -0.85908302 0.00000000
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C 6.0 0.55119348 -1.02135132 0.00000000
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N 7.0 -1.00726640 0.50226832 0.00000000
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N 7.0 1.18649703 0.20152884 0.00000000
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H 1.0 0.34661972 2.15771096 0.00000000
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H 1.0 -1.89181141 0.97423200 0.00000000
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H 1.0 -1.62120791 -1.55873998 0.00000000
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H 1.0 1.10425494 -1.94208619 0.00000000
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$END
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