31 lines
592 B
Plaintext
31 lines
592 B
Plaintext
$comment
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SF-B3LYP
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$end
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$molecule
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0 3
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = B3LYP
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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$end
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