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root / examples / Gaussian / SN2_cart / SN2_cart.path

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 &path
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  nat=6, ! Number of atoms
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  ngeomi=2, ! Number of initial geometries
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  ngeomf=18,  !Number of geometries along the path
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  OptReac=.F., ! Do you want to optimize the reactants ?
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  OptProd=F,  ! Don't optimize the products
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  Align=T, ! Do not align the molecules when interpolating geometries
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  EReac=-0.21076866, ! Energy of the reactant, because it is not calculated
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  EProd=-0.21076866,  ! As we don't optimize products, we can give their energy
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  FFrozen=F,  ! Some atoms  are frozen. See FrozenList.
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  PathOnly=.F.,  ! do NOT stop after generating the first path
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  AutoCart=T, ! Determine automatically atom described in cartesian.
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  HUpdate="MS", ! Use Murtagh-Sargent update for the Hessian matrix
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  PathName="Test_Gaussian",  ! Geometries along the path store in 'Test_Gaussian.XXX'
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  prog="gaussian",  ! Use Gaussian to get E and forces.
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  ProgExe="g09", ! Use g09 for Gaussian executable
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  coord='cart',  ! we use mixed coordinates
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  maxcyc=51, ! Launch 50 iterations
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  IReparam=5, ! re-distribution of points along the path every 5 iterations
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  ISpline=500, ! Start using spline interpolation at iteration   500 (ie no spline !)
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  SMax=0.05   ! Max displacement will be 0.02 a.u.
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/
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  6
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   Cl- + H3CCl
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   C  0.0 0.0 0.0
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   Cl  1.791689 0.0 0.0
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   H  -0.358375 1.037571 0.0
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   H  -0.356525 -0.518921 -0.898137
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   H  -0.360734 -0.518109 0.897921
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   Cl  -6.0         0.001             0.
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    6
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     ClCH3 + Cl-
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  C           0.0     0.0     0.0
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  Cl          6.0         0.001             0.
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  H           0.358375       1.037571        0.0
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  H           0.356525       -0.518921       -0.898137
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  H           0.360734       -0.518109       0.897921
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  Cl          -1.791689        0.0     0.0
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%chk=Test
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#P  HF/3-21G FORCE
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 SN2 Reaction


    		
  

  

  

    
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-1,1


    		
  

  

  

    
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  C  0.0 0.0 0.0


    		
  

  

  

    
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  Cl  1.791689 0.0 0.0


    		
  

  

  

    
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  H  -0.358375 1.037571 0.0


    		
  

  

  

    
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  H  -0.356525 -0.518921 -0.898137


    		
  

  

  

    
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  H  -0.360734 -0.518109 0.897921


    		
  

  

  

    
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  Cl  -6.0         0.                0.


    		
  

  

  

    
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