File: input.dat

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psicode 3.4.0-6
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file content (27 lines) | stat: -rw-r--r-- 331 bytes parent folder | download | duplicates (5) 
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psi: (
  label = "ketene"
  wfn = scf
  jobtype = opt
  dertype = first
  multp = 1
  reference = rhf
  basis = 3-21G
  zmat = (
    C
    C 1 R1
    H 2 R3 1 A3
    H 2 R3 1 A3    3 180.0
    O 1 R2 2 180.0 3 0.0
  )
  zvars = (
    R1 1.521
    R2 1.194
    R3 1.087
    A3  117.0
  )
)
fixed_intco: (
  stre = (
    (1 2)
  )
)