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path: root/sim/src/parameters/bonds/Cl-N.inp
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! Gamess control file
 $CONTRL SCFTYP=UHF MAXIT=200 RUNTYP=surface MULT=1 ICHARG=0 
ICUT=9 ITOL=20 INTTYP=best NPRINT=-5 $END     
 $SCF NCONV=8 dirscf=.t. DAMP=.t. SHIFT=.t. DIIS=.T. SOSCF=.T. npunch=0 $END 
 $STATPT NSTEP=50 OPTTOL=0.0001 $END     
 $FORCE VIBANL=.f. PRTIFC=.f. $END 
 $SYSTEM TIMLIM=10000 MWORDS=250 $END
 $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.t. $END
 $DFT DFTTYP=B3LYP $END
 $SURF ivec1(1)=1,2 igrp1(1)=2,3,4
 orig1=-0.550608481038 disp1=0.016685105486 ndisp1=50 $END
 $DATA
 *** Parm Gen for Cl-N
C1
 ALPH       17.    0.0000000    0.0000000    1.0225105
 BETA        7.   -0.0000000   -0.0000000   -0.6460000
 H           1.   -0.5057000   -0.8226000   -0.9620000
 H           1.   -0.5057000    0.8226000   -0.9620000
 $END