File: input.dat

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file content (17 lines) | stat: -rw-r--r-- 337 bytes parent folder | download | duplicates (4) 
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%  @SCF@     E(SCF) =     -224.359390149846

psi: (
  label        = "cc-pVDZ CAS(2,2) O3 Single Point"
  jobtype      = sp
  wfn          = mcscf
  reference    = twocon
  basis        = cc-pVDZ
  zmat = (
   O
   O 1 1.29470102
   O 1 1.27450102 2 116.18610031
  )
  docc         = (10 1)
  socc         = ( 0 2)
  convergence  = 13
)