NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type subtype subsubtype
8999 1n8c 5730 cing 1-original 2 AMBER distance NOE simple


 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.150 ,
 r2     =  5.039   , r3     =  6.817  , r4    =  7.706 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.906 ,
 r2     =  3.528   , r3     =  4.774  , r4    =  5.396 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.112 ,
 r2     =  4.993   , r3     =  6.755  , r4    =  7.636 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.594 ,
 r2     =  3.149   , r3     =  4.261  , r4    =  4.816 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.908 ,
 r2     =  4.746   , r3     =  6.420  , r4    =  7.258 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.541 ,
 r2     =  2.892   , r3     =  3.796  , r4    =  4.347 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.603 ,
 r2     =  3.161   , r3     =  4.277  , r4    =  4.835 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.543 ,
 r2     =  3.088   , r3     =  4.177  , r4    =  4.722 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.744 ,
 r2     =  4.546   , r3     =  6.150  , r4    =  6.952 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.340 ,
 r2     =  4.055   , r3     =  5.487  , r4    =  6.202 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.078 ,
 r2     =  2.523   , r3     =  3.413  , r4    =  3.858 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.701 ,
 r2     =  3.279   , r3     =  4.437  , r4    =  5.015 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.540 ,
 r2     =  1.870   , r3     =  2.530  , r4    =  2.860 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.567 ,
 r2     =  4.332   , r3     =  5.860  , r4    =  6.625 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.992 ,
 r2     =  2.418   , r3     =  3.272  , r4    =  3.698 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.546 ,
 r2     =  3.091   , r3     =  4.183  , r4    =  4.728 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.636 ,
 r2     =  3.200   , r3     =  4.330  , r4    =  4.895 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.421 ,
 r2     =  2.940   , r3     =  3.978  , r4    =  4.497 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.143 ,
 r2     =  2.603   , r3     =  3.521  , r4    =  3.981 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.763 ,
 r2     =  4.570   , r3     =  6.182  , r4    =  6.989 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.714 ,
 r2     =  3.295   , r3     =  4.459  , r4    =  5.040 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.090 ,
 r2     =  3.753   , r3     =  5.077  , r4    =  5.740 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.115 ,
 r2     =  2.569   , r3     =  3.475  , r4    =  3.929 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.741 ,
 r2     =  2.114   , r3     =  2.860  , r4    =  3.233 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.704 ,
 r2     =  3.284   , r3     =  4.442  , r4    =  5.022 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.022 ,
 r2     =  2.456   , r3     =  3.322  , r4    =  3.756 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.656 ,
 r2     =  5.654   , r3     =  7.650  , r4    =  8.648 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.938 ,
 r2     =  4.267   , r3     =  5.000  , r4    =  5.456 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.497 ,
 r2     =  3.032   , r3     =  4.102  , r4    =  4.637 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.912 ,
 r2     =  3.521   , r3     =  4.441  , r4    =  5.050 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.201 ,
 r2     =  3.500   , r3     =  4.500  , r4    =  5.000 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.415 ,
 r2     =  2.932   , r3     =  3.968  , r4    =  4.485 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.356 ,
 r2     =  4.075   , r3     =  5.513  , r4    =  6.232 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.029 ,
 r2     =  2.463   , r3     =  3.333  , r4    =  3.767 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.775 ,
 r2     =  2.156   , r3     =  2.916  , r4    =  3.297 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.342 ,
 r2     =  4.058   , r3     =  5.490  , r4    =  6.206 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.907 ,
 r2     =  2.315   , r3     =  3.132  , r4    =  3.541 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.455 ,
 r2     =  1.767   , r3     =  2.391  , r4    =  2.703 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.723 ,
 r2     =  2.093   , r3     =  2.831  , r4    =  3.201 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.731 ,
 r2     =  3.316   , r3     =  4.486  , r4    =  5.071 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.400 ,
 r2     =  2.914   , r3     =  3.942  , r4    =  4.456 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.692 ,
 r2     =  2.054   , r3     =  2.780  , r4    =  3.142 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.817 ,
 r2     =  3.327   , r3     =  4.349  , r4    =  4.759 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.749 ,
 r2     =  2.124   , r3     =  2.874  , r4    =  3.249 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.624 ,
 r2     =  3.187   , r3     =  4.311  , r4    =  4.874 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.437 ,
 r2     =  2.959   , r3     =  4.303  , r4    =  4.525 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.880 ,
 r2     =  3.498   , r3     =  4.732  , r4    =  5.349 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.468 ,
 r2     =  2.997   , r3     =  4.055  , r4    =  4.584 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.074 ,
 r2     =  3.733   , r3     =  5.051  , r4    =  5.710 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.527 ,
 r2     =  1.855   , r3     =  2.509  , r4    =  2.837 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.402 ,
 r2     =  2.916   , r3     =  3.946  , r4    =  4.460 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.125 ,
 r2     =  2.581   , r3     =  3.491  , r4    =  3.947 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.339 ,
 r2     =  2.561   , r3     =  4.007  , r4    =  4.529 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.865 ,
 r2     =  4.694   , r3     =  6.350  , r4    =  7.179 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.652 ,
 r2     =  3.221   , r3     =  4.357  , r4    =  4.926 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.252 ,
 r2     =  2.734   , r3     =  3.700  , r4    =  4.182 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.516 ,
 r2     =  3.055   , r3     =  4.133  , r4    =  4.672 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.068 ,
 r2     =  3.726   , r3     =  5.040  , r4    =  5.698 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.428 ,
 r2     =  4.162   , r3     =  5.632  , r4    =  6.366 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.573 ,
 r2     =  3.125   , r3     =  4.227  , r4    =  4.779 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.041 ,
 r2     =  2.479   , r3     =  3.353  , r4    =  3.791 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.647 ,
 r2     =  2.000   , r3     =  2.706  , r4    =  3.059 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.911 ,
 r2     =  2.320   , r3     =  3.140  , r4    =  3.549 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.925 ,
 r2     =  3.551   , r3     =  4.805  , r4    =  5.431 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.780 ,
 r2     =  2.162   , r3     =  2.924  , r4    =  3.306 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.013 ,
 r2     =  3.658   , r3     =  4.949  , r4    =  5.595 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.280 ,
 r2     =  2.768   , r3     =  3.746  , r4    =  4.234 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.806 ,
 r2     =  3.407   , r3     =  4.610  , r4    =  5.211 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.003 ,
 r2     =  4.860   , r3     =  6.576  , r4    =  7.433 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.639 ,
 r2     =  3.204   , r3     =  4.335  , r4    =  4.901 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.770 ,
 r2     =  2.149   , r3     =  2.907  , r4    =  3.286 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.072 ,
 r2     =  3.730   , r3     =  5.047  , r4    =  5.705 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.146 ,
 r2     =  3.820   , r3     =  5.168  , r4    =  5.842 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.100 ,
 r2     =  3.764   , r3     =  5.092  , r4    =  5.756 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.721 ,
 r2     =  2.090   , r3     =  2.828  , r4    =  3.197 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.804 ,
 r2     =  3.404   , r3     =  4.606  , r4    =  5.207 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.722 ,
 r2     =  3.306   , r3     =  4.472  , r4    =  5.056 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H8  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.132 ,
 r2     =  3.804   , r3     =  5.146  , r4    =  5.817 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.658 ,
 r2     =  3.227   , r3     =  4.366  , r4    =  4.936 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.481 ,
 r2     =  3.012   , r3     =  4.076  , r4    =  4.607 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.842 ,
 r2     =  3.451   , r3     =  4.669  , r4    =  5.278 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.909 ,
 r2     =  3.533   , r3     =  4.779  , r4    =  5.403 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.365 ,
 r2     =  2.871   , r3     =  3.885  , r4    =  4.391 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.548 ,
 r2     =  3.094   , r3     =  4.186  , r4    =  4.732 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.492 ,
 r2     =  1.812   , r3     =  2.452  , r4    =  2.772 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.792 ,
 r2     =  3.390   , r3     =  4.586  , r4    =  5.184 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.086 ,
 r2     =  2.533   , r3     =  3.427  , r4    =  3.874 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.882 ,
 r2     =  4.713   , r3     =  6.377  , r4    =  7.208 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.073 ,
 r2     =  2.518   , r3     =  3.406  , r4    =  3.851 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.307 ,
 r2     =  2.802   , r3     =  4.490  , r4    =  4.785 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.636 ,
 r2     =  3.201   , r3     =  5.031  , r4    =  5.496 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.378 ,
 r2     =  2.887   , r3     =  3.907  , r4    =  4.416 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.697 ,
 r2     =  2.061   , r3     =  2.789  , r4    =  3.152 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.105 ,
 r2     =  3.771   , r3     =  5.101  , r4    =  5.767 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.607 ,
 r2     =  1.951   , r3     =  2.639  , r4    =  2.984 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.664 ,
 r2     =  3.235   , r3     =  4.377  , r4    =  4.948 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.711 ,
 r2     =  2.078   , r3     =  2.812  , r4    =  3.178 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.250 ,
 r2     =  3.500   , r3     =  4.400  , r4    =  4.678 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.782 ,
 r2     =  3.378   , r3     =  4.570  , r4    =  5.166 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.912 ,
 r2     =  2.321   , r3     =  3.141  , r4    =  3.550 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.570 ,
 r2     =  3.121   , r3     =  4.223  , r4    =  4.774 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.551 ,
 r2     =  3.098   , r3     =  4.192  , r4    =  4.739 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.321 ,
 r2     =  2.819   , r3     =  5.013  , r4    =  5.311 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.246 ,
 r2     =  2.727   , r3     =  5.013  , r4    =  5.311 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.202 ,
 r2     =  2.674   , r3     =  3.618  , r4    =  4.089 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.234 ,
 r2     =  2.712   , r3     =  3.670  , r4    =  4.148 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.260 ,
 r2     =  2.744   , r3     =  3.712  , r4    =  4.196 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.226 ,
 r2     =  3.918   , r3     =  5.300  , r4    =  5.992 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.022 ,
 r2     =  3.669   , r3     =  4.965  , r4    =  5.612 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.027 ,
 r2     =  3.675   , r3     =  4.973  , r4    =  5.621 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.413 ,
 r2     =  4.145   , r3     =  5.607  , r4    =  6.339 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.661 ,
 r2     =  3.231   , r3     =  4.371  , r4    =  4.941 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.259 ,
 r2     =  3.958   , r3     =  5.354  , r4    =  6.053 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.968 ,
 r2     =  3.604   , r3     =  4.876  , r4    =  5.512 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.666 ,
 r2     =  2.023   , r3     =  2.737  , r4    =  3.094 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.869 ,
 r2     =  3.483   , r3     =  4.713  , r4    =  5.327 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.279 ,
 r2     =  2.768   , r3     =  3.744  , r4    =  4.233 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.649 ,
 r2     =  3.216   , r3     =  4.352  , r4    =  4.919 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.898 ,
 r2     =  3.519   , r3     =  4.761  , r4    =  5.382 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.949 ,
 r2     =  4.796   , r3     =  6.488  , r4    =  7.335 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.382 ,
 r2     =  5.321   , r3     =  7.199  , r4    =  8.138 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.314 ,
 r2     =  2.809   , r3     =  4.401  , r4    =  4.797 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.786 ,
 r2     =  4.597   , r3     =  6.220  , r4    =  7.031 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.352 ,
 r2     =  4.070   , r3     =  5.506  , r4    =  6.224 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.503 ,
 r2     =  3.540   , r3     =  5.000  , r4    =  5.449 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.102 ,
 r2     =  3.767   , r3     =  5.097  , r4    =  5.762 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.282 ,
 r2     =  2.772   , r3     =  3.750  , r4    =  4.239 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.985 ,
 r2     =  3.624   , r3     =  4.904  , r4    =  5.543 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.472 ,
 r2     =  4.216   , r3     =  6.204  , r4    =  6.448 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.269 ,
 r2     =  2.755   , r3     =  3.727  , r4    =  4.213 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.938 ,
 r2     =  2.354   , r3     =  3.184  , r4    =  3.600 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.561 ,
 r2     =  4.324   , r3     =  5.850  , r4    =  6.613 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.481 ,
 r2     =  3.012   , r3     =  4.076  , r4    =  4.607 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.517 ,
 r2     =  3.057   , r3     =  4.135  , r4    =  4.675 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.228 ,
 r2     =  3.919   , r3     =  5.803  , r4    =  6.394 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.560 ,
 r2     =  3.108   , r3     =  4.206  , r4    =  4.754 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC40' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.544 ,
 r2     =  4.304   , r3     =  5.822  , r4    =  6.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC40' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.537 ,
 r2     =  3.081   , r3     =  5.169  , r4    =  5.412 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.639 ,
 r2     =  4.418   , r3     =  5.978  , r4    =  6.757 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.342 ,
 r2     =  2.844   , r3     =  3.848  , r4    =  4.350 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.533 ,
 r2     =  3.076   , r3     =  4.162  , r4    =  4.705 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.223 ,
 r2     =  2.700   , r3     =  3.652  , r4    =  4.129 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.956 ,
 r2     =  4.804   , r3     =  6.500  , r4    =  7.348 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.687 ,
 r2     =  3.263   , r3     =  4.415  , r4    =  4.991 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.577 ,
 r2     =  4.344   , r3     =  5.877  , r4    =  6.643 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.480 ,
 r2     =  3.012   , r3     =  5.074  , r4    =  5.506 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.482 ,
 r2     =  4.228   , r3     =  5.720  , r4    =  6.466 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.777 ,
 r2     =  3.372   , r3     =  4.562  , r4    =  5.157 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.910 ,
 r2     =  2.320   , r3     =  3.138  , r4    =  3.548 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.112 ,
 r2     =  2.564   , r3     =  3.470  , r4    =  3.922 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.607 ,
 r2     =  1.952   , r3     =  2.640  , r4    =  2.985 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.664 ,
 r2     =  3.235   , r3     =  4.377  , r4    =  4.948 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.332 ,
 r2     =  4.046   , r3     =  6.074  , r4    =  6.488 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.046 ,
 r2     =  4.914   , r3     =  6.648  , r4    =  7.515 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.752 ,
 r2     =  3.341   , r3     =  4.521  , r4    =  5.110 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.655 ,
 r2     =  4.438   , r3     =  6.004  , r4    =  6.787 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.509 ,
 r2     =  3.046   , r3     =  4.122  , r4    =  4.659 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.628 ,
 r2     =  3.191   , r3     =  4.317  , r4    =  4.880 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.340 ,
 r2     =  2.842   , r3     =  3.844  , r4    =  4.346 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.259 ,
 r2     =  3.958   , r3     =  5.354  , r4    =  6.053 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.588 ,
 r2     =  3.142   , r3     =  4.252  , r4    =  4.806 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.357 ,
 r2     =  4.076   , r3     =  5.515  , r4    =  6.234 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.716 ,
 r2     =  2.083   , r3     =  2.819  , r4    =  3.186 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.707 ,
 r2     =  2.073   , r3     =  2.805  , r4    =  3.171 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.369 ,
 r2     =  2.876   , r3     =  3.892  , r4    =  4.399 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.565 ,
 r2     =  3.115   , r3     =  4.215  , r4    =  4.764 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.653 ,
 r2     =  2.008   , r3     =  2.716  , r4    =  3.071 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.980 ,
 r2     =  2.405   , r3     =  3.253  , r4    =  3.678 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.758 ,
 r2     =  2.135   , r3     =  2.889  , r4    =  3.266 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.861 ,
 r2     =  3.674   , r3     =  5.000  , r4    =  5.313 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.785 ,
 r2     =  3.382   , r3     =  4.576  , r4    =  5.173 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.503 ,
 r2     =  1.825   , r3     =  2.469  , r4    =  2.791 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.728 ,
 r2     =  2.099   , r3     =  2.839  , r4    =  3.210 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.463 ,
 r2     =  2.990   , r3     =  4.046  , r4    =  4.573 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.104 ,
 r2     =  3.769   , r3     =  5.099  , r4    =  5.764 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.607 ,
 r2     =  3.165   , r3     =  4.283  , r4    =  4.841 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.330 ,
 r2     =  2.829   , r3     =  3.827  , r4    =  4.326 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.242 ,
 r2     =  3.558   , r3     =  4.490  , r4    =  5.006 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.710 ,
 r2     =  5.720   , r3     =  7.738  , r4    =  8.748 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.703 ,
 r2     =  2.068   , r3     =  2.798  , r4    =  3.163 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.690 ,
 r2     =  4.481   , r3     =  6.063  , r4    =  6.854 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.562 ,
 r2     =  4.325   , r3     =  5.851  , r4    =  6.614 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.775 ,
 r2     =  5.477   , r3     =  6.581  , r4    =  7.083 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.839 ,
 r2     =  3.448   , r3     =  4.664  , r4    =  5.273 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.317 ,
 r2     =  3.813   , r3     =  5.800  , r4    =  6.403 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.062 ,
 r2     =  3.719   , r3     =  5.031  , r4    =  5.687 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.176 ,
 r2     =  2.643   , r3     =  3.575  , r4    =  4.042 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.912 ,
 r2     =  2.322   , r3     =  3.142  , r4    =  3.552 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.486 ,
 r2     =  1.805   , r3     =  2.441  , r4    =  2.760 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.569 ,
 r2     =  4.334   , r3     =  5.863  , r4    =  6.628 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.416 ,
 r2     =  2.934   , r3     =  3.970  , r4    =  4.488 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.705 ,
 r2     =  3.284   , r3     =  4.443  , r4    =  5.023 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.293 ,
 r2     =  3.998   , r3     =  5.410  , r4    =  6.115 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.932 ,
 r2     =  2.346   , r3     =  3.174  , r4    =  3.588 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.115 ,
 r2     =  2.569   , r3     =  3.475  , r4    =  3.929 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.913 ,
 r2     =  2.323   , r3     =  3.143  , r4    =  3.553 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.776 ,
 r2     =  4.585   , r3     =  6.203  , r4    =  7.012 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.045 ,
 r2     =  2.483   , r3     =  3.359  , r4    =  3.797 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.027 ,
 r2     =  3.676   , r3     =  4.974  , r4    =  5.622 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.337 ,
 r2     =  2.837   , r3     =  3.839  , r4    =  4.339 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.837 ,
 r2     =  3.445   , r3     =  4.661  , r4    =  5.269 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.013 ,
 r2     =  3.659   , r3     =  4.950  , r4    =  5.596 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.104 ,
 r2     =  2.555   , r3     =  3.457  , r4    =  3.908 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.623 ,
 r2     =  4.400   , r3     =  5.952  , r4    =  6.729 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.113 ,
 r2     =  3.565   , r3     =  4.471  , r4    =  4.923 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.133 ,
 r2     =  2.590   , r3     =  3.504  , r4    =  3.961 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.251 ,
 r2     =  3.947   , r3     =  5.341  , r4    =  6.037 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.742 ,
 r2     =  3.329   , r3     =  4.505  , r4    =  5.092 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.752 ,
 r2     =  3.342   , r3     =  4.521  , r4    =  5.111 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.352 ,
 r2     =  4.071   , r3     =  5.507  , r4    =  6.226 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.143 ,
 r2     =  2.602   , r3     =  3.520  , r4    =  3.979 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.322 ,
 r2     =  2.819   , r3     =  3.815  , r4    =  4.312 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.083 ,
 r2     =  2.530   , r3     =  3.422  , r4    =  3.869 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.433 ,
 r2     =  1.740   , r3     =  2.354  , r4    =  2.661 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.828 ,
 r2     =  3.434   , r3     =  4.646  , r4    =  5.252 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.071 ,
 r2     =  2.515   , r3     =  3.402  , r4    =  3.846 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.030 ,
 r2     =  2.465   , r3     =  3.335  , r4    =  3.770 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.131 ,
 r2     =  3.802   , r3     =  5.144  , r4    =  5.815 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.007 ,
 r2     =  3.652   , r3     =  4.940  , r4    =  5.585 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.919 ,
 r2     =  3.545   , r3     =  4.796  , r4    =  5.422 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.468 ,
 r2     =  2.996   , r3     =  4.054  , r4    =  4.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.657 ,
 r2     =  3.227   , r3     =  4.365  , r4    =  4.935 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.210 ,
 r2     =  2.683   , r3     =  3.631  , r4    =  4.104 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.512 ,
 r2     =  3.051   , r3     =  4.127  , r4    =  4.666 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.339 ,
 r2     =  4.055   , r3     =  5.485  , r4    =  6.201 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.976 ,
 r2     =  4.828   , r3     =  6.532  , r4    =  7.384 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.283 ,
 r2     =  2.772   , r3     =  3.750  , r4    =  4.239 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.358 ,
 r2     =  2.863   , r3     =  3.873  , r4    =  4.378 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.465 ,
 r2     =  2.993   , r3     =  4.049  , r4    =  4.577 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.698 ,
 r2     =  2.062   , r3     =  2.790  , r4    =  3.154 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.931 ,
 r2     =  5.000   , r3     =  8.101  , r4    =  9.157 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.688 ,
 r2     =  3.264   , r3     =  4.416  , r4    =  4.992 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.898 ,
 r2     =  4.733   , r3     =  6.403  , r4    =  7.238 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.982 ,
 r2     =  2.407   , r3     =  3.257  , r4    =  3.682 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.589 ,
 r2     =  1.929   , r3     =  2.610  , r4    =  2.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.218 ,
 r2     =  2.693   , r3     =  3.643  , r4    =  4.118 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  5.535 ,
 r2     =  5.721   , r3     =  9.093  , r4    = 10.279 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.019 ,
 r2     =  3.666   , r3     =  4.960  , r4    =  5.607 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.871 ,
 r2     =  2.272   , r3     =  3.074  , r4    =  3.475 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.377 ,
 r2     =  2.887   , r3     =  3.905  , r4    =  4.415 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.416 ,
 r2     =  4.148   , r3     =  5.612  , r4    =  6.344 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.320 ,
 r2     =  2.817   , r3     =  3.811  , r4    =  4.308 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.751 ,
 r2     =  2.126   , r3     =  2.876  , r4    =  3.251 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.048 ,
 r2     =  3.087   , r3     =  3.900  , r4    =  4.204 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.556 ,
 r2     =  3.103   , r3     =  4.199  , r4    =  4.746 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.704 ,
 r2     =  2.070   , r3     =  2.800  , r4    =  3.166 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.036 ,
 r2     =  2.473   , r3     =  3.345  , r4    =  3.782 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.634 ,
 r2     =  4.412   , r3     =  5.970  , r4    =  6.748 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.522 ,
 r2     =  3.063   , r3     =  4.143  , r4    =  4.684 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.300 ,
 r2     =  2.792   , r3     =  3.778  , r4    =  4.271 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.146 ,
 r2     =  2.605   , r3     =  3.525  , r4    =  3.984 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.905 ,
 r2     =  3.528   , r3     =  4.773  , r4    =  5.395 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.158 ,
 r2     =  2.621   , r3     =  3.545  , r4    =  4.008 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.283 ,
 r2     =  2.773   , r3     =  3.751  , r4    =  4.241 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.810 ,
 r2     =  3.413   , r3     =  4.617  , r4    =  5.220 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.411 ,
 r2     =  5.356   , r3     =  7.246  , r4    =  8.191 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.677 ,
 r2     =  4.465   , r3     =  6.041  , r4    =  6.829 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.642 ,
 r2     =  3.208   , r3     =  4.340  , r4    =  4.906 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.435 ,
 r2     =  1.742   , r3     =  2.358  , r4    =  2.665 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  5.029 ,
 r2     =  6.106   , r3     =  8.262  , r4    =  9.339 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.926 ,
 r2     =  2.339   , r3     =  3.165  , r4    =  3.578 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.288 ,
 r2     =  5.207   , r3     =  7.045  , r4    =  7.964 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.161 ,
 r2     =  2.624   , r3     =  3.550  , r4    =  4.013 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.791 ,
 r2     =  3.389   , r3     =  5.285  , r4    =  5.583 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.718 ,
 r2     =  4.514   , r3     =  6.108  , r4    =  6.904 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.401 ,
 r2     =  2.916   , r3     =  3.944  , r4    =  4.459 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.850 ,
 r2     =  3.461   , r3     =  4.683  , r4    =  5.294 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.045 ,
 r2     =  3.697   , r3     =  5.403  , r4    =  5.755 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.940 ,
 r2     =  3.570   , r3     =  4.830  , r4    =  5.460 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.291 ,
 r2     =  3.996   , r3     =  5.406  , r4    =  6.111 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.984 ,
 r2     =  2.410   , r3     =  3.260  , r4    =  3.686 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.772 ,
 r2     =  3.366   , r3     =  4.554  , r4    =  5.148 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.582 ,
 r2     =  3.136   , r3     =  5.042  , r4    =  5.596 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.884 ,
 r2     =  3.088   , r3     =  4.096  , r4    =  4.500 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.927 ,
 r2     =  3.554   , r3     =  4.808  , r4    =  5.435 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.554 ,
 r2     =  3.101   , r3     =  5.095  , r4    =  5.442 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.937 ,
 r2     =  3.567   , r3     =  4.825  , r4    =  5.455 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.208 ,
 r2     =  3.896   , r3     =  5.270  , r4    =  5.958 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.381 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.387 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.495 ,
 r2     =  3.029   , r3     =  4.099  , r4    =  4.633 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.826 ,
 r2     =  2.218   , r3     =  3.000  , r4    =  3.392 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.276 ,
 r2     =  2.764   , r3     =  3.740  , r4    =  4.228 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.801 ,
 r2     =  2.187   , r3     =  2.959  , r4    =  3.345 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.316 ,
 r2     =  2.813   , r3     =  3.805  , r4    =  4.302 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.022 ,
 r2     =  2.455   , r3     =  3.321  , r4    =  3.754 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.979 ,
 r2     =  3.618   , r3     =  4.894  , r4    =  5.533 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.027 ,
 r2     =  3.676   , r3     =  4.974  , r4    =  5.622 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.050 ,
 r2     =  2.490   , r3     =  3.368  , r4    =  3.808 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.690 ,
 r2     =  4.480   , r3     =  6.062  , r4    =  6.852 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.586 ,
 r2     =  1.925   , r3     =  2.605  , r4    =  2.945 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.391 ,
 r2     =  2.903   , r3     =  3.927  , r4    =  4.439 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.353 ,
 r2     =  2.857   , r3     =  3.865  , r4    =  4.369 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.843 ,
 r2     =  3.452   , r3     =  4.670  , r4    =  5.279 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.708 ,
 r2     =  3.289   , r3     =  4.449  , r4    =  5.030 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.319 ,
 r2     =  4.030   , r3     =  5.453  , r4    =  6.164 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.829 ,
 r2     =  3.435   , r3     =  4.647  , r4    =  5.253 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.978 ,
 r2     =  3.616   , r3     =  4.892  , r4    =  5.530 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.807 ,
 r2     =  2.195   , r3     =  2.969  , r4    =  3.357 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.064 ,
 r2     =  3.720   , r3     =  5.034  , r4    =  5.690 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.567 ,
 r2     =  1.903   , r3     =  2.575  , r4    =  2.911 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.036 ,
 r2     =  3.687   , r3     =  4.988  , r4    =  5.639 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.736 ,
 r2     =  3.823   , r3     =  5.195  , r4    =  5.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.989 ,
 r2     =  3.629   , r3     =  4.910  , r4    =  5.551 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.924 ,
 r2     =  2.337   , r3     =  3.161  , r4    =  3.574 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.695 ,
 r2     =  3.273   , r3     =  4.427  , r4    =  5.005 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.740 ,
 r2     =  3.327   , r3     =  4.501  , r4    =  5.088 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.957 ,
 r2     =  2.377   , r3     =  3.215  , r4    =  3.635 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.368 ,
 r2     =  2.876   , r3     =  3.890  , r4    =  4.398 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.000 ,
 r2     =  3.300   , r3     =  4.300  , r4    =  5.000 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.731 ,
 r2     =  3.102   , r3     =  4.144  , r4    =  4.615 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.949 ,
 r2     =  2.367   , r3     =  3.203  , r4    =  3.621 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.472 ,
 r2     =  4.216   , r3     =  5.704  , r4    =  6.448 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.550 ,
 r2     =  3.097   , r3     =  4.189  , r4    =  4.736 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.215 ,
 r2     =  2.689   , r3     =  3.639  , r4    =  4.113 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.531 ,
 r2     =  1.859   , r3     =  2.515  , r4    =  2.843 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.516 ,
 r2     =  3.055   , r3     =  4.133  , r4    =  4.672 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.202 ,
 r2     =  3.888   , r3     =  5.260  , r4    =  5.946 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.015 ,
 r2     =  2.447   , r3     =  3.311  , r4    =  3.743 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.898 ,
 r2     =  2.304   , r3     =  3.118  , r4    =  3.524 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.753 ,
 r2     =  4.558   , r3     =  6.166  , r4    =  6.971 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.596 ,
 r2     =  1.938   , r3     =  2.622  , r4    =  2.964 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.126 ,
 r2     =  3.795   , r3     =  5.135  , r4    =  5.805 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.125 ,
 r2     =  2.581   , r3     =  3.491  , r4    =  3.947 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.977 ,
 r2     =  3.915   , r3     =  5.291  , r4    =  5.529 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.061 ,
 r2     =  4.932   , r3     =  6.672  , r4    =  7.542 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.562 ,
 r2     =  3.111   , r3     =  4.209  , r4    =  4.758 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.583 ,
 r2     =  3.136   , r3     =  4.244  , r4    =  4.797 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.069 ,
 r2     =  3.727   , r3     =  5.043  , r4    =  5.701 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.573 ,
 r2     =  3.125   , r3     =  4.227  , r4    =  4.779 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.987 ,
 r2     =  3.627   , r3     =  4.907  , r4    =  5.547 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.660 ,
 r2     =  2.015   , r3     =  2.727  , r4    =  3.082 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.354 ,
 r2     =  2.859   , r3     =  3.867  , r4    =  4.372 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.947 ,
 r2     =  2.364   , r3     =  3.198  , r4    =  3.615 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.150 ,
 r2     =  2.610   , r3     =  3.532  , r4    =  3.992 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.149 ,
 r2     =  3.824   , r3     =  5.174  , r4    =  5.849 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.819 ,
 r2     =  2.208   , r3     =  2.988  , r4    =  3.377 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.635 ,
 r2     =  1.985   , r3     =  2.685  , r4    =  3.036 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.771 ,
 r2     =  3.364   , r3     =  4.552  , r4    =  5.145 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.649 ,
 r2     =  3.217   , r3     =  4.352  , r4    =  4.920 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.680 ,
 r2     =  2.040   , r3     =  2.760  , r4    =  3.120 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.506 ,
 r2     =  1.829   , r3     =  2.475  , r4    =  2.798 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.127 ,
 r2     =  2.583   , r3     =  3.495  , r4    =  3.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  4.500  , r4    =  5.005 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.239 ,
 r2     =  2.719   , r3     =  4.179  , r4    =  4.459 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.335 ,
 r2     =  4.049   , r3     =  5.479  , r4    =  6.193 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.136 ,
 r2     =  2.594   , r3     =  3.510  , r4    =  3.968 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.444 ,
 r2     =  2.967   , r3     =  4.015  , r4    =  4.538 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.265 ,
 r2     =  3.964   , r3     =  5.363  , r4    =  6.063 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.603 ,
 r2     =  3.160   , r3     =  4.276  , r4    =  4.833 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.589 ,
 r2     =  1.929   , r3     =  2.610  , r4    =  2.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.094 ,
 r2     =  3.757   , r3     =  5.500  , r4    =  5.746 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.604 ,
 r2     =  1.948   , r3     =  2.636  , r4    =  2.980 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.644 ,
 r2     =  3.211   , r3     =  4.344  , r4    =  4.911 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.485 ,
 r2     =  3.017   , r3     =  4.082  , r4    =  4.615 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.435 ,
 r2     =  2.956   , r3     =  4.000  , r4    =  4.521 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.094 ,
 r2     =  2.543   , r3     =  3.441  , r4    =  3.890 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.124 ,
 r2     =  2.579   , r3     =  3.489  , r4    =  3.944 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.250 ,
 r2     =  2.733   , r3     =  3.697  , r4    =  4.180 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.639 ,
 r2     =  3.204   , r3     =  4.335  , r4    =  4.901 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.876 ,
 r2     =  3.493   , r3     =  4.725  , r4    =  5.342 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.818 ,
 r2     =  2.207   , r3     =  2.987  , r4    =  3.376 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.351 ,
 r2     =  3.855   , r3     =  5.000  , r4    =  5.567 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.794 ,
 r2     =  4.607   , r3     =  6.233  , r4    =  7.046 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.057 ,
 r2     =  2.498   , r3     =  3.380  , r4    =  3.821 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.663 ,
 r2     =  2.020   , r3     =  2.732  , r4    =  3.089 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47B' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.725 ,
 r2     =  2.095   , r3     =  2.835  , r4    =  3.204 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47B' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.817 ,
 r2     =  2.207   , r3     =  2.985  , r4    =  3.375 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47A' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.630 ,
 r2     =  1.979   , r3     =  2.677  , r4    =  3.026 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47A' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.007 ,
 r2     =  2.437   , r3     =  3.297  , r4    =  3.727 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.559 ,
 r2     =  1.893   , r3     =  2.561  , r4    =  2.895 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.112 ,
 r2     =  2.564   , r3     =  3.469  , r4    =  3.922 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.351 ,
 r2     =  4.069   , r3     =  5.505  , r4    =  6.223 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.810 ,
 r2     =  2.198   , r3     =  3.774  , r4    =  4.062 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.776 ,
 r2     =  3.028   , r3     =  4.532  , r4    =  5.084 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.882 ,
 r2     =  2.286   , r3     =  3.092  , r4    =  3.496 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.159 ,
 r2     =  5.050   , r3     =  6.833  , r4    =  7.724 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.706 ,
 r2     =  2.071   , r3     =  2.803  , r4    =  3.168 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.077 ,
 r2     =  4.472   , r3     =  5.562  , r4    =  5.957 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.868 ,
 r2     =  2.268   , r3     =  3.068  , r4    =  3.468 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.950 ,
 r2     =  2.368   , r3     =  3.204  , r4    =  3.622 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.544 ,
 r2     =  1.875   , r3     =  2.537  , r4    =  2.868 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.125 ,
 r2     =  2.581   , r3     =  3.491  , r4    =  3.947 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.106 ,
 r2     =  2.558   , r3     =  4.360  , r4    =  4.712 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.079 ,
 r2     =  3.738   , r3     =  5.058  , r4    =  5.717 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.192 ,
 r2     =  2.662   , r3     =  4.502  , r4    =  4.772 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.202 ,
 r2     =  3.000   , r3     =  5.618  , r4    =  6.090 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.650 ,
 r2     =  3.217   , r3     =  4.353  , r4    =  4.921 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.667 ,
 r2     =  2.025   , r3     =  2.739  , r4    =  3.097 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.812 ,
 r2     =  2.200   , r3     =  2.976  , r4    =  3.364 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.256 ,
 r2     =  2.740   , r3     =  3.706  , r4    =  4.190 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.263 ,
 r2     =  3.962   , r3     =  5.360  , r4    =  6.059 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.075 ,
 r2     =  3.734   , r3     =  5.052  , r4    =  5.711 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.410 ,
 r2     =  2.926   , r3     =  3.959  , r4    =  4.476 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.406 ,
 r2     =  1.708   , r3     =  2.310  , r4    =  2.612 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.835 ,
 r2     =  2.228   , r3     =  3.014  , r4    =  3.407 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.021 ,
 r2     =  2.454   , r3     =  4.420  , r4    =  4.853 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.263 ,
 r2     =  3.570   , r3     =  4.582  , r4    =  4.989 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.826 ,
 r2     =  2.218   , r3     =  3.000  , r4    =  3.392 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.689 ,
 r2     =  3.265   , r3     =  4.417  , r4    =  4.993 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.807 ,
 r2     =  2.194   , r3     =  2.968  , r4    =  3.355 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.591 ,
 r2     =  1.932   , r3     =  2.614  , r4    =  2.955 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.292 ,
 r2     =  2.784   , r3     =  3.766  , r4    =  4.257 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.851 ,
 r2     =  2.247   , r3     =  3.041  , r4    =  3.437 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.699 ,
 r2     =  3.278   , r3     =  4.434  , r4    =  5.013 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.829 ,
 r2     =  2.221   , r3     =  3.005  , r4    =  3.397 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.850 ,
 r2     =  2.247   , r3     =  3.039  , r4    =  3.436 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.349 ,
 r2     =  4.066   , r3     =  5.502  , r4    =  6.219 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.277 ,
 r2     =  2.765   , r3     =  3.741  , r4    =  4.229 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.877 ,
 r2     =  2.280   , r3     =  3.084  , r4    =  3.487 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.651 ,
 r2     =  2.004   , r3     =  2.712  , r4    =  3.065 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.599 ,
 r2     =  1.942   , r3     =  2.628  , r4    =  2.971 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.872 ,
 r2     =  2.273   , r3     =  3.075  , r4    =  3.476 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.615 ,
 r2     =  1.961   , r3     =  2.653  , r4    =  2.999 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.626 ,
 r2     =  1.975   , r3     =  2.671  , r4    =  3.020 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.010 ,
 r2     =  2.440   , r3     =  3.302  , r4    =  3.732 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.030 ,
 r2     =  2.465   , r3     =  3.335  , r4    =  3.770 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.969 ,
 r2     =  3.605   , r3     =  4.877  , r4    =  5.513 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.583 ,
 r2     =  1.923   , r3     =  2.601  , r4    =  2.941 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.107 ,
 r2     =  2.559   , r3     =  3.462  , r4    =  3.914 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.911 ,
 r2     =  2.320   , r3     =  3.139  , r4    =  3.548 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.925 ,
 r2     =  2.338   , r3     =  3.163  , r4    =  3.576 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.732 ,
 r2     =  2.104   , r3     =  2.846  , r4    =  3.217 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.676 ,
 r2     =  2.036   , r3     =  2.754  , r4    =  3.114 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.192 ,
 r2     =  2.662   , r3     =  3.602  , r4    =  4.072 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.644 ,
 r2     =  1.996   , r3     =  2.700  , r4    =  3.052 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.975 ,
 r2     =  2.398   , r3     =  3.244  , r4    =  3.667 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.709 ,
 r2     =  2.075   , r3     =  2.807  , r4    =  3.173 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.956 ,
 r2     =  2.376   , r3     =  3.214  , r4    =  3.633 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.599 ,
 r2     =  1.941   , r3     =  2.627  , r4    =  2.969 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.693 ,
 r2     =  2.055   , r3     =  2.781  , r4    =  3.143 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.716 ,
 r2     =  2.083   , r3     =  2.819  , r4    =  3.186 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.276 ,
 r2     =  3.563   , r3     =  5.039  , r4    =  5.526 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.617 ,
 r2     =  1.963   , r3     =  2.656  , r4    =  3.003 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.905 ,
 r2     =  2.313   , r3     =  3.129  , r4    =  3.537 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.316 ,
 r2     =  2.813   , r3     =  3.805  , r4    =  4.302 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.783 ,
 r2     =  2.165   , r3     =  2.929  , r4    =  3.311 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.926 ,
 r2     =  2.339   , r3     =  3.165  , r4    =  3.578 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.844 ,
 r2     =  2.240   , r3     =  3.030  , r4    =  3.426 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.791 ,
 r2     =  2.174   , r3     =  2.942  , r4    =  3.325 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.748 ,
 r2     =  2.122   , r3     =  2.872  , r4    =  3.246 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.709 ,
 r2     =  2.076   , r3     =  2.808  , r4    =  3.175 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.061 ,
 r2     =  2.503   , r3     =  3.387  , r4    =  3.829 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.826 ,
 r2     =  2.217   , r3     =  2.999  , r4    =  3.390 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.970 ,
 r2     =  2.393   , r3     =  3.237  , r4    =  3.660 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.369 ,
 r2     =  4.091   , r3     =  5.535  , r4    =  6.257 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.833 ,
 r2     =  2.225   , r3     =  3.011  , r4    =  3.404 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.164 ,
 r2     =  2.628   , r3     =  3.555  , r4    =  4.019 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.127 ,
 r2     =  2.583   , r3     =  3.495  , r4    =  3.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.101 ,
 r2     =  3.766   , r3     =  5.095  , r4    =  5.760 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.879 ,
 r2     =  3.496   , r3     =  4.730  , r4    =  5.347 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.470 ,
 r2     =  4.214   , r3     =  5.701  , r4    =  6.444 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.468 ,
 r2     =  2.996   , r3     =  4.054  , r4    =  4.583 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.743 ,
 r2     =  2.116   , r3     =  2.863  , r4    =  3.237 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.757 ,
 r2     =  3.348   , r3     =  4.530  , r4    =  5.121 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.858 ,
 r2     =  3.470   , r3     =  4.695  , r4    =  5.307 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.670 ,
 r2     =  4.457   , r3     =  6.030  , r4    =  6.816 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.285 ,
 r2     =  3.989   , r3     =  5.396  , r4    =  6.100 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'HC40' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.537 ,
 r2     =  3.081   , r3     =  4.168  , r4    =  4.712 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'HC44' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.153 ,
 r2     =  3.829   , r3     =  5.180  , r4    =  5.856 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H8  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.378 ,
 r2     =  2.887   , r3     =  3.906  , r4    =  4.416 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.384 ,
 r2     =  4.110   , r3     =  6.000  , r4    =  6.285 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.365 ,
 r2     =  4.086   , r3     =  5.529  , r4    =  6.250 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.929 ,
 r2     =  2.342   , r3     =  3.169  , r4    =  3.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    4     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'N1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    5     , iat(2) =    18   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    6     , iat(2) =    17   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    7     , iat(2) =    16   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    9     , iat(2) =    14   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    10    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    11    , iat(2) =    12   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# RESTRAINTS FROM H2O NOESY FOR TETRA-HYDRO11MER SEQUENCE
# MEDIUM
 &rst
 iat(1) =   18     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =   18     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC27' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =   18     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    18    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    18    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    18    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    18    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H1''' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    18    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK (added 1.1 Ang for H71 to C7 conversion)
 &rst
 iat(1) =    18    , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'C7  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  7.100  , r4    =  7.600 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK (added 1.1 Ang for H71 to C7 conversion)
 &rst
 iat(1) =    18    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  7.100  , r4    =  7.600 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.000  , r4    =  3.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H61 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC27' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    17    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    17    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H1''' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.500 ,
 r2     =  5.000   , r3     =  7.300  , r4    =  7.700 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.500  , r4    =  7.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.500  , r4    =  7.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    16    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    16    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    16    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    16    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    16    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    16    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    16    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# MEDIUM
 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    8     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    14    , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    14    , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    14    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    14    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    14    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    14    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    14    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK (ADDED 1.1 ANGSTROM TO CONVERT TO C7 )
 &rst
 iat(1) =    14    , iat(2) =    14   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'C7  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  7.100  , r4    =  7.600 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    4     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    3     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    3     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    2     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    6     , iat(2) =    17   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC27' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK (HARD TO GET VOLUME)
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 
# WEAK (HARD TO GET VOLUME)
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# MEDIUM
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    1     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    4     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'N1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    5     , iat(2) =    18   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    6     , iat(2) =    17   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    7     , iat(2) =    16   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    9     , iat(2) =    14   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    10    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    11    , iat(2) =    12   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end



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