Ceilidh ... Re^4: Freezing all torsion angles

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Re^4: Freezing all torsion angles

Here is an example. Unfortunately I can not attach the file.
$CONTRL INTTYP=HONDO RUNTYP=optimize COORD=CART
MAXIT=60 NZVAR=1 ICUT=12 nprint=-5 $END
$SYSTEM timlim=60000 MEMORY=209990000 $END
$BASIS GBASIS=AM1 $END
$SCF DIRSCF=.t. NCONV=5 fdiff=.f. $END
$statpt METHOD=qa NSTEP=200000 $end
$zmat dlc=1 auto=1
ifzmat(1)=3,3,2,1,8, 3,2,1,5,6
$end
$DATA
HBT GRAN
C1
B 5.0 -0.25648255 -0.22501409 0.43185007
C 6.0 0.15361656 -1.66644614 0.97962432
C 6.0 -0.71955488 -2.70453746 0.31203619
C 6.0 -0.32380283 -3.54598316 -0.62473537
C 6.0 0.55898082 1.05845226 0.92845846
C 6.0 1.66406946 0.71875797 1.89834759
C 6.0 2.95134748 0.69291009 1.60965618
C 6.0 -1.42553649 -0.08770479 -0.64739563
C 6.0 -1.68869601 1.30989766 -1.14421729
C 6.0 -1.35118657 1.77027068 -2.33390768
H 1.0 0.05022013 -1.74379171 2.05780256
H 1.0 1.19553382 -1.87232037 0.73165093
H 1.0 -1.73795027 -2.76578024 0.66356917
H 1.0 -0.99509005 -4.27549823 -1.04257256
H 1.0 0.68097510 -3.53327696 -1.01320589
H 1.0 -0.09884422 1.79841204 1.37624553
H 1.0 0.99869323 1.52693193 0.04481452
H 1.0 1.36294089 0.49572650 2.91055793
H 1.0 3.68911935 0.45475289 2.35557260
H 1.0 3.31627910 0.90367072 0.61807057
H 1.0 -2.34819236 -0.52259674 -0.27365815
H 1.0 -1.12036994 -0.71522554 -1.49107204
H 1.0 -2.20861711 1.97226257 -0.46917903
H 1.0 -1.58166518 2.77771597 -2.63324724
H 1.0 -0.82843064 1.16010295 -3.05189986
$END

Fri Apr 9 '10 8:56am

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