[molpro-user] irc problem

[gaosm09]

dear molpro-user

I was puzzled by irc problem recently. The following example is given in the molpro manual (version 2010)

!examples/hcn_isomerization.com $Revision: 2010.1 $
 ***, HCN <---> NHC Isomerization Reaction Path
 memory,1,m
 basis=3-21G
 rcn=1.18282 ang      ! Starting geometry is transition state
 rnh=1.40745 ang
 alpha=55.05 degree
 symmetry,x           ! Cs Symmetry
 geometry={
           C
           N,1,rcn
           H,2,rnh,1,alpha}
 int
 rhf
 optg,root=2,saveact=hcn_ts,rewind            ! Find and store the TS
 {optg,method=qsdpath,dir=1, numhess=5,hesscentral,saveact=hcn_path}         ! find IRC in positive direction
 readvar,hcn_ts.act                           ! Reset geometry to TS
 {optg,method=qsdpath,dir=-1,numhess=5,hesscentral,saveact=hcn_path,append} !find IRC in negative direction
 readvar,hcn_path.act
 alpha=alpha*pi/180    !convert angle to radian
 table,irc,rcn,rnh,alpha,e_opt   !tabulate results
 {table,irc,e_opt                !plot energy profile as function of irc
  plot,file='hcn_eopt.plot'}
 {table,irc,rcn,rnh,alpha        !plot distances and angle as function of irc
  plot,file='hcn_dist.plot'}


The output should leads to product HCN and HNC whereas in fact it is not. similarly, for my own molecules I also didn't get the desired result. 

what's wrong with the input?

2011-05-31 



gaosm09 
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