42 lines
653 B
Plaintext
42 lines
653 B
Plaintext
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$comment
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SF-ADC2-x
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$end
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$molecule
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0 3
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C
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C 1 ccs
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C 2 ccd 1 ccc
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C 3 ccs 2 ccc 1 dihh
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H 1 hc 2 hccs 3 dihc
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H 2 hc 3 hccd 4 dihc
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H 3 hc 4 hccs 1 dihc
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H 4 hc 1 hccd 2 dihc
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ccs 1.566000
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ccd 1.343000
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hc 1.074000
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ccc 90.000
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hccs 134.910
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hccd 135.090
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dihh 0.000
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dihc 180.000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(2)-X
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BASIS = CC-PVTZ
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PURECART = 2222
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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EE_TRIPLETS = 3
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EE_SINGLETS = 3
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N_FROZEN_CORE = 0
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SF_STATES = 2
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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