! EXAM26
!  Localized orbital test...J.Phys.Chem. 1984, 88, 382-389
!
!  FINAL Energy= -415.2660357291 in 10 iters
!
!  If you localize only the valence orbitals, by commenting
!  out the $LOCAL group below, the
!        Boys localization sum is 204.693589
!  Ruedenberg localization sum is   5.081667
!  population localization sum is   4.610528
!
!  The SCF localized charge decomposition forces all orbitals
!  to be localized, so the final diagonal sum is 28.389125.
!  The nuclear charge assigned to the oxygen "lone pairs" is
!  redistributed so that the total nuclear P and O charges are
!  correct.  The energies computed for the PO bond, PH bonds,
!  and O lone pairs are -37.273022, -27.364212, -26.363865.
!  The corresponding dipoles are 2.041, 3.484, and 3.465.
!
!  To analyze the MP2 valence contributions, select MPLEVL=2,
!  and turn EDCOMP and DIPDCM off.  The results should be
!  E(MP2)=-415.4952200908, and the contribution of the PO bond,
!  PH bonds, and O lone pairs to the correlation energy are
!  -0.0442096, -0.0237793, and -0.0378790, respectively.
!
 $contrl scftyp=rhf runtyp=energy local=ruednbrg mplevl=0 $end
 $system timlim=1 $end
 $mp2    lmomp2=.true. code=serial $end
 $local  edcomp=.true.  moidon=.true. dipdcm=.true.
         ijmo(1)= 1,11, 2,11, 1,12, 2,12, 1,13, 2,13
         zij(1)=1.666666667,0.333333333,1.6666666667,0.333333333,
                1.666666667,0.333333333
         moij(1)= 2,1,  2,1,  2,1
         nmoij(11)=2,2,2  $end
 $basis  gbasis=n21 ngauss=3 ndfunc=1 $end
 $data
phosphine oxide...3-21G* basis...localized orbital test
Cnv 3

P 15.0
O  8.0  0.0000000000  0.0   1.4701
H  1.0  1.2335928631  0.0  -0.6421021244
 $end

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exam26 Log File