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Extracts from control for O2 in D3d Symmetry

# HF-SCF/SVP


# Reference: triplet-sigma in D3d 
# This is a Roothaan case (as is D-infinity-h).
#
$coord
   0.0             0.0               1.08597397921317       o
   0.0             0.0              -1.08597397921317       o
$symmetry d3d
$closed shells
 a1g     1-3                         (2)
 a2u     1-2                         (2)
 eu      1                           (2)
$open shells type=1
 eg      1                           (1)
$roothaan         1
      a = 1      b = 2
$energy      SCF               SCFKIN            SCFPOT
     1   -149.4774402753    149.4799190239   -298.9573592992


# Reference: singlet-delta in D3d 
# This is a Roothaan case (as is D-infinity-h).
#
$coord
   0.0             0.0               1.08597397921317       o
   0.0             0.0              -1.08597397921317       o
$symmetry d3d
$closed shells
 a1g     1-3                         (2)
 a2u     1-2                         (2)
 eu      1                           (2)
$open shells type=1
 eg      1                           (1)
$roothaan       1
      a = 1/2   b = 0
$energy      SCF               SCFKIN            SCFPOT
     1   -149.4297623470    149.4298692899   -298.8596316369



TURBOMOLE M