#!/bin/sh

"$ADFBIN/quild" <<eor
    Atoms
    1 H      47.793410150000      73.486717180000      86.604680330000    
    2 C      48.660410150000      72.917717180000      86.939680330000    
    3 Fe      50.873000000000      74.352000000000      89.068000000000    
    4 Fe      52.818378440000      73.499506030000      90.741676060000    
    5 C      54.839962210000      74.531408910000      93.254458010000    
    6 H      55.119962210000      73.487408910000      93.395458010000    
    7 H      55.631962210000      75.225408910000      93.535458010000    
    8 S      54.431962210000      74.975408910000      91.454458010000    
    9 S      50.685885430000      74.111974160000      91.347775370000    
    10 S      52.844809390000      73.298424970000      88.527678420000    
    11 C      49.157196790000      77.131273480000      88.571799550000    
    12 H      48.563196790000      76.221273480000      88.659799550000    
    13 S      48.984410150000      73.105717180000      88.655680330000    
    14 H      49.562410150000      73.283717180000      86.449680330000    
    15 C      55.226102560000      71.206890190000      91.138108000000    
    16 H      55.550102560000      72.023890190000      91.783108000000    
    17 H      55.353102560000      70.239890190000      91.625108000000    
    18 S      53.449102560000      71.295890190000      90.932108000000    
    19 H      49.121196790000      77.690273480000      89.506799550000    
    20 S      50.860196790000      76.508273480000      88.267799550000    
    21 H      54.372026890000      74.465165050000      94.225564740000    
    22 H      56.110933530000      71.247595080000      90.520194360000    
    23 H      48.440848160000      77.781528440000      88.091785880000    
    24 H      48.398047070000      72.097010380000      86.288522930000    
    End
    GUIBonds
        1 1 2 1.0
        2 2 24 1.0
        3 2 14 1.0
        4 2 13 1.0
        5 3 13 3.0
        6 3 20 3.0
        7 3 9 3.0
        8 4 8 3.0
        9 4 18 3.0
        10 5 21 1.0
        11 5 7 1.0
        12 5 6 1.0
        13 5 8 1.0
        14 11 23 1.0
        15 11 19 1.0
        16 11 12 1.0
        17 11 20 1.0
        18 15 22 1.0
        19 15 17 1.0
        20 15 16 1.0
        21 4 10 1.0
        22 4 9 1.0
        23 15 18 1.0
    End
GEOMETRY
END

Quild
  NR_REGIONS=1
  REGION 1
    GUIINFO Label All Show 0 MolVis {Balls And Sticks}
    1-24 
  SUBEND

 Interactions
   Spinflip Region 1 AllUp 1 SpinFlip 2
 Subend
 Description 1
        Basis
            Type TZP
            Core Small
            CreateOutput None
            CacheID 4
        End
        Relativistic Scalar ZORA
        NumericalQuality Good   
   charge -2 10
   unrestricted
 Subend
 Description 2
        Basis
            Type TZP
            Core Small
            CreateOutput None
            CacheID 4
        End
        Relativistic Scalar ZORA
        NumericalQuality Good   
   charge -2 0
   unrestricted
   restart 
     file quildjob.1.t21
     spinflip 3
   end
 Subend
End

END INPUT
eor

rm -f cache.*