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! EXAM30.
! Test of water EFP ... formamide/three water complex
!
! FINAL E= -169.0085355753 after 12 iterations
! RMS gradient=0.008157643
!
! The geometry below combines a computed gas phase
! structure for formamide, with three waters located
! in a cylic fashion whose positions approximate the
! minimum structure of W.Chen and M.S.Gordon. This
! approximate structure lies about 11 mHartree above
! the actual minimum.
!
$contrl scftyp=rhf runtyp=gradient coord=zmt $end
$system timlim=2 $end
$basis gbasis=dh npfunc=1 ndfunc=1 $end
$data
formamide with three effective fragment waters
C1
C
O 1 rCO
N 1 rCN 2 aNCO
H 3 rNHa 1 aCNHa 2 0.0
H 3 rNHb 1 aCNHb 2 180.0
H 1 rCH 2 aHCO 4 180.0

rCO=1.1962565
rCN=1.3534065
rNHa=0.9948420
rNHb=0.9921367
rCH=1.0918368
aNCO=124.93384
aCNHa=119.16000
aCNHb=121.22477
aHCO=122.30822
$end
$efrag
coord=int
fragname=H2ORHF
O1 4 1.926 3 175.0 1 180.0
H2 7 0.9438636 4 117.4 3 -175.0
H3 7 0.9438636 8 106.70327 4 95.0
fragname=H2ORHF
O1 8 1.901 7 175.0 4 0.0
H2 10 0.9438636 8 110.0 4 -5.0
H3 10 0.9438636 11 106.70327 8 -95.0
fragname=H2ORHF
H2 2 1.951 1 150.0 3 0.0
O1 13 0.9438636 2 177.0 3 0.0
H3 14 0.9438636 13 106.70327 3 140.0
$end