File: ReF6.mop

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mopac 22.0.6%2Bdfsg-1
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file content (13 lines) | stat: -rw-r--r-- 778 bytes parent folder | download | duplicates (2)
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 external=I:\PM7.txt vectors open(1,6) symmetry meci
  ReF6 2A1g (6s(1)6p(0)5d(0))
  H=70.00   HR=guess ROOT=1,2,A1g  hwt=20 noscale
  F     0.00000000 +0    0.0000000 +0    0.0000000 +0                        -0.6055
 Re     1.85260750 +1    0.0000000 +0    0.0000000 +0     1     0     0       0.0000
  F     1.85260750 +0   90.0000000 +0    0.0000000 +0     2     1     0      -0.6055
  F     1.85260750 +0   90.0000000 +0  180.0000000 +0     2     3     1      -0.6055
  F     1.85260750 +0   90.0000000 +0  180.0000000 +0     2     4     3      -0.6055
  F     1.85260750 +0   90.0000000 +0   90.0000000 +0     2     3     4      -0.6055
  F     1.85260750 +0   90.0000000 +0  -90.0000000 +0     2     3     4      -0.6055
 
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