*HEADER    DNA                                     24-OCT-01   1K8J              
*TITLE     NMR STRUCTURE OF THE CK14 DNA DUPLEX: A PORTION OF THE                
*TITLE    2 KNOWN NF-KB SEQUENCE CK1                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: FIRST STRAND OF CK14 DNA DUPLEX;                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: CK14 IS A SUBUNIT OF THE NF-KB BINDING SITE           
*COMPND   6 CK1;                                                                 
*COMPND   7 MOL_ID: 2;                                                           
*COMPND   8 MOLECULE: SECOND STRAND OF CK14 DNA DUPLEX;                          
*COMPND   9 CHAIN: B;                                                            
*COMPND  10 ENGINEERED: YES;                                                     
*COMPND  11 OTHER_DETAILS: CK14 IS A SUBUNIT OF THE NF-KB BINDING SITE           
*COMPND  12 CK1                                                                  
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    DNA DUPLEX, CK14, CK1, NF-KB                                          
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    D.E.VOLK, X.YANG, S.M.FENNEWALD, D.J.KING, S.E.BASSETT,               
*AUTHOR   2 S.VENKITACHALAM, N.HERZOG, B.A.LUXON, D.G.GORENSTEIN                 
*REVDAT   1   15-APR-03 1K8J    0                                                



 SANDER RESTRAINT INPUT FILE FROM MORASS
     ******** Section Three ******** 
 &rst
 iat(1) =   13     , iat(2) =   13    , 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     =  2.651 ,
 r2     =  2.983   , r3     =  3.645  , r4    =  3.977 , 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) =   13     , iat(2) =   12    , 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     =  2.653 ,
 r2     =  2.984   , r3     =  3.648  , r4    =  3.979 , 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) =   13     , iat(2) =   14    , 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     =  2.665 ,
 r2     =  2.998   , r3     =  3.664  , r4    =  3.997 , 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) =   13     , iat(2) =   13    , 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     =  2.546 ,
 r2     =  2.865   , r3     =  3.501  , r4    =  3.820 , 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) =   13     , iat(2) =   12    , 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     =  3.486 ,
 r2     =  3.922   , r3     =  4.794  , r4    =  5.230 , 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) =   13     , iat(2) =   13    , 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     =  3.635 ,
 r2     =  4.090   , r3     =  4.998  , r4    =  5.453 , 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) =   13     , iat(2) =   13    , 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     =  2.177 ,
 r2     =  2.449   , r3     =  2.993  , r4    =  3.265 , 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) =   13     , iat(2) =   13    , 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     =  1.930 ,
 r2     =  2.172   , r3     =  2.654  , r4    =  2.896 , 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) =   13     , iat(2) =   12    , 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     =  2.357 ,
 r2     =  2.651   , r3     =  3.241  , r4    =  3.535 , 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) =   13     , iat(2) =   12    , 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     =  2.843 ,
 r2     =  3.199   , r3     =  3.909  , r4    =  4.265 , 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) =    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     =  2.666 ,
 r2     =  2.999   , r3     =  3.665  , r4    =  3.998 , 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) =    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     =  2.781 ,
 r2     =  3.128   , r3     =  3.824  , r4    =  4.171 , 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) =    3     , 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     =  3.743 ,
 r2     =  4.211   , r3     =  5.147  , r4    =  5.615 , 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) =    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     =  3.293 ,
 r2     =  3.704   , r3     =  4.528  , r4    =  4.939 , 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) =    3     , iat(2) =    3    , 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     =  2.278 ,
 r2     =  2.563   , r3     =  3.133  , r4    =  3.418 , 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) =    3     , iat(2) =    3    , 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     =  1.915 ,
 r2     =  2.155   , r3     =  2.633  , r4    =  2.873 , 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) =    3     , iat(2) =    2    , 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     =  2.509 ,
 r2     =  2.822   , r3     =  3.450  , r4    =  3.763 , 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) =    3     , iat(2) =    2    , 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     =  3.139 ,
 r2     =  3.532   , r3     =  4.316  , r4    =  4.709 , 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) =    3     , iat(2) =    3    , 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     =  2.586 ,
 r2     =  2.910   , r3     =  3.556  , r4    =  3.880 , 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) =    8     , iat(2) =   21    , 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     =  3.114 ,
 r2     =  3.503   , r3     =  4.281  , r4    =  4.670 , 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) =    5     , iat(2) =    5    , 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     =  2.870 ,
 r2     =  3.228   , r3     =  3.946  , r4    =  4.304 , 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) =    8     , iat(2) =   22    , 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     =  2.863 ,
 r2     =  3.221   , r3     =  3.937  , r4    =  4.295 , 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) =   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     =  2.664 ,
 r2     =  2.997   , r3     =  3.663  , r4    =  3.996 , 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) =   19     , iat(2) =   10    , 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     =  3.508 ,
 r2     =  3.947   , r3     =  4.824  , r4    =  5.262 , 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) =    2     , 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     =  2.321 ,
 r2     =  2.611   , r3     =  3.191  , r4    =  3.481 , 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) =   17     , iat(2) =   16    , 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     =  2.331 ,
 r2     =  2.623   , r3     =  3.205  , r4    =  3.497 , 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) =   18     , iat(2) =   17    , 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     =  2.390   , r3     =  2.922  , r4    =  3.187 , 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) =   17     , iat(2) =   16    , 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     =  2.479 ,
 r2     =  2.789   , r3     =  3.409  , r4    =  3.719 , 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) =   20     , iat(2) =   20    , 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     =  2.880 ,
 r2     =  3.240   , r3     =  3.960  , r4    =  4.320 , 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) =   20     , 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     =  2.490 ,
 r2     =  2.802   , r3     =  3.424  , r4    =  3.736 , 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) =   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     =  2.388 ,
 r2     =  2.686   , r3     =  3.283  , r4    =  3.582 , 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) =   20     , iat(2) =   20    , 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     =  2.400 ,
 r2     =  2.700   , r3     =  3.300  , r4    =  3.600 , 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
 
 &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     =  2.938 ,
 r2     =  3.305   , r3     =  4.039  , r4    =  4.406 , 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) =   20     , iat(2) =   20    , 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     =  2.290 ,
 r2     =  2.576   , r3     =  3.148  , r4    =  3.434 , 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) =   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     =  1.841 ,
 r2     =  2.071   , r3     =  2.531  , r4    =  2.761 , 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) =   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     =  2.602 ,
 r2     =  2.928   , r3     =  3.578  , r4    =  3.904 , 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) =   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     =  3.910 ,
 r2     =  4.399   , r3     =  5.377  , r4    =  5.866 , 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) =    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     =  2.725 ,
 r2     =  3.065   , r3     =  3.747  , r4    =  4.087 , 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) =    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     =  2.292 ,
 r2     =  2.579   , r3     =  3.151  , r4    =  3.438 , 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) =    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     =  2.504 ,
 r2     =  2.817   , r3     =  3.443  , r4    =  3.756 , 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) =    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     =  3.298 ,
 r2     =  3.710   , r3     =  4.534  , r4    =  4.946 , 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) =    8     , iat(2) =    7    , 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     =  3.452 ,
 r2     =  3.884   , r3     =  4.747  , r4    =  5.178 , 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) =   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     =  2.486 ,
 r2     =  2.797   , r3     =  3.419  , r4    =  3.730 , 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) =   20     , 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     =  2.252 ,
 r2     =  2.533   , r3     =  3.097  , r4    =  3.378 , 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) =    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     =  3.162 ,
 r2     =  3.558   , r3     =  4.348  , r4    =  4.744 , 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) =    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     =  3.070 ,
 r2     =  3.454   , r3     =  4.221  , r4    =  4.605 , 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) =    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     =  2.678 ,
 r2     =  3.012   , r3     =  3.682  , r4    =  4.016 , 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) =    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     =  1.961 ,
 r2     =  2.206   , r3     =  2.696  , r4    =  2.941 , 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) =   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     =  2.195 ,
 r2     =  2.470   , r3     =  3.018  , r4    =  3.293 , 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) =    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     =  2.462 ,
 r2     =  2.770   , r3     =  3.386  , r4    =  3.694 , 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) =    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     =  2.754 ,
 r2     =  3.098   , r3     =  3.786  , r4    =  4.130 , 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) =    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     =  3.122 ,
 r2     =  3.513   , r3     =  4.293  , r4    =  4.684 , 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) =    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     =  3.569 ,
 r2     =  4.015   , r3     =  4.907  , r4    =  5.353 , 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) =    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     =  1.917 ,
 r2     =  2.156   , r3     =  2.636  , r4    =  2.875 , 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) =    6     , iat(2) =    5    , 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     =  2.226 ,
 r2     =  2.504   , r3     =  3.060  , r4    =  3.338 , 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) =    3     , iat(2) =   26    , 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     =  3.506 ,
 r2     =  3.945   , r3     =  4.821  , r4    =  5.260 , 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) =    6     , iat(2) =    6    , 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     =  1.966 ,
 r2     =  2.211   , r3     =  2.703  , r4    =  2.948 , 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) =    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     =  2.738 ,
 r2     =  3.081   , r3     =  3.765  , r4    =  4.108 , 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) =    6     , iat(2) =    5    , 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     =  2.604 ,
 r2     =  2.930   , r3     =  3.581  , r4    =  3.906 , 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) =    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     =  2.649 ,
 r2     =  2.980   , r3     =  3.642  , r4    =  3.973 , 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) =    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     =  3.462 ,
 r2     =  3.894   , r3     =  4.760  , r4    =  5.192 , 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) =    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     =  2.438 ,
 r2     =  2.743   , r3     =  3.353  , r4    =  3.658 , 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) =   15     , 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     =  2.965 ,
 r2     =  3.335   , r3     =  4.077  , r4    =  4.447 , 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) =   15     , iat(2) =   15    , 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     =  3.626 ,
 r2     =  4.079   , r3     =  4.985  , r4    =  5.438 , 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) =   15     , 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     =  3.932 ,
 r2     =  4.424   , r3     =  5.406  , r4    =  5.898 , 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) =   15     , iat(2) =   15    , 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     =  3.197 ,
 r2     =  3.596   , r3     =  4.396  , r4    =  4.795 , 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) =   28     , iat(2) =   27    , 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     =  2.437 ,
 r2     =  2.741   , r3     =  3.351  , r4    =  3.655 , 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) =   15     , iat(2) =   15    , 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     =  2.338 ,
 r2     =  2.631   , r3     =  3.215  , r4    =  3.508 , 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) =   13     , iat(2) =   13    , 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     =  3.205 ,
 r2     =  3.605   , r3     =  4.407  , r4    =  4.807 , 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) =   27     , iat(2) =   26    , 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     =  2.970 ,
 r2     =  3.342   , r3     =  4.084  , r4    =  4.456 , 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) =   27     , iat(2) =   27    , 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     =  2.031 ,
 r2     =  2.285   , r3     =  2.793  , r4    =  3.047 , 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) =   27     , iat(2) =   26    , 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     =  2.442 ,
 r2     =  2.748   , r3     =  3.358  , r4    =  3.664 , 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) =   27     , iat(2) =   26    , 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     =  3.164 ,
 r2     =  3.559   , r3     =  4.351  , r4    =  4.746 , 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) =   27     , iat(2) =   27    , 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     =  2.642 ,
 r2     =  2.973   , r3     =  3.633  , r4    =  3.964 , 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) =   27     , iat(2) =   27    , 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     =  2.226 ,
 r2     =  2.505   , r3     =  3.061  , r4    =  3.340 , 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) =   27     , iat(2) =   27    , 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     =  2.791 ,
 r2     =  3.140   , r3     =  3.838  , r4    =  4.187 , 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) =   28     , iat(2) =   28    , 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     =  2.808 ,
 r2     =  3.159   , r3     =  3.861  , r4    =  4.212 , 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) =   28     , iat(2) =   28    , 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     =  2.750 ,
 r2     =  3.093   , r3     =  3.781  , r4    =  4.124 , 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) =   28     , iat(2) =   28    , 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     =  3.143 ,
 r2     =  3.536   , r3     =  4.322  , r4    =  4.715 , 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) =   28     , iat(2) =   28    , 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     =  2.015 ,
 r2     =  2.267   , r3     =  2.771  , r4    =  3.023 , 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) =   28     , iat(2) =   28    , 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     =  3.648 ,
 r2     =  4.104   , r3     =  5.016  , r4    =  5.472 , 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) =   17     , iat(2) =   17    , 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     =  2.911   , r3     =  3.558  , r4    =  3.882 , 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) =   17     , iat(2) =   17    , 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     =  3.507 ,
 r2     =  3.946   , r3     =  4.822  , r4    =  5.261 , 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) =   17     , iat(2) =   17    , 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     =  2.270 ,
 r2     =  2.554   , r3     =  3.122  , r4    =  3.406 , 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) =   17     , iat(2) =   17    , 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     =  2.070 ,
 r2     =  2.329   , r3     =  2.847  , r4    =  3.106 , 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) =   17     , iat(2) =   17    , 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     =  2.806 ,
 r2     =  3.157   , r3     =  3.859  , r4    =  4.210 , 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) =   17     , 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     =  3.764 ,
 r2     =  4.234   , r3     =  5.175  , r4    =  5.646 , 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) =    3     , iat(2) =    4    , 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     =  3.594 ,
 r2     =  4.044   , r3     =  4.942  , r4    =  5.392 , 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) =   28     , iat(2) =   27    , 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     =  4.233 ,
 r2     =  4.762   , r3     =  5.820  , r4    =  6.349 , 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) =    2    , 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     =  2.755 ,
 r2     =  3.100   , r3     =  3.788  , r4    =  4.133 , 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) =    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     =  2.734 ,
 r2     =  3.075   , r3     =  3.759  , r4    =  4.100 , 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) =    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     =  3.035 ,
 r2     =  3.415   , r3     =  4.173  , r4    =  4.553 , 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) =   25     , iat(2) =   25    , 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     =  1.764 ,
 r2     =  1.984   , r3     =  2.425  , r4    =  2.646 , 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) =    1    , 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     =  2.415 ,
 r2     =  2.717   , r3     =  3.321  , r4    =  3.623 , 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) =    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     =  2.168 ,
 r2     =  2.439   , r3     =  2.981  , r4    =  3.252 , 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) =    3     , iat(2) =   27    , 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     =  3.450 ,
 r2     =  3.882   , r3     =  4.744  , r4    =  5.176 , 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) =    8     , iat(2) =    9    , 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     =  2.587 ,
 r2     =  2.911   , r3     =  3.557  , r4    =  3.881 , 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) =   18     , iat(2) =   17    , 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     =  2.614 ,
 r2     =  2.941   , r3     =  3.595  , r4    =  3.922 , 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) =   18     , 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     =  2.712 ,
 r2     =  3.051   , r3     =  3.729  , r4    =  4.068 , 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) =   18     , 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     =  2.737 ,
 r2     =  3.079   , r3     =  3.763  , r4    =  4.105 , 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) =   18     , iat(2) =   17    , 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     =  2.983 ,
 r2     =  3.356   , r3     =  4.102  , r4    =  4.475 , 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) =   18     , 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     =  3.406 ,
 r2     =  3.832   , r3     =  4.684  , r4    =  5.110 , 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) =   18     , iat(2) =   17    , 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     =  3.486 ,
 r2     =  3.921   , r3     =  4.793  , r4    =  5.228 , 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) =   18     , iat(2) =   18    , 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     =  3.012 ,
 r2     =  3.388   , r3     =  4.141  , r4    =  4.517 , 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) =   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     =  1.925 ,
 r2     =  2.165   , r3     =  2.647  , r4    =  2.887 , 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) =    8     , iat(2) =    8    , 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     =  3.187 ,
 r2     =  3.586   , r3     =  4.382  , r4    =  4.781 , 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) =    4     , iat(2) =    4    , 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     =  1.950 ,
 r2     =  2.194   , r3     =  2.682  , r4    =  2.926 , 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) =    5     , iat(2) =    4    , 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     =  2.381 ,
 r2     =  2.678   , r3     =  3.274  , r4    =  3.571 , 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) =    5     , 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     =  2.149 ,
 r2     =  2.417   , r3     =  2.955  , r4    =  3.223 , 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) =   20     , 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     =  2.430 ,
 r2     =  2.734   , r3     =  3.342  , r4    =  3.646 , 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) =   24     , iat(2) =   25    , 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     =  4.046 ,
 r2     =  4.551   , r3     =  5.563  , r4    =  6.068 , 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) =   24     , iat(2) =   24    , 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     =  2.566 ,
 r2     =  2.886   , r3     =  3.528  , r4    =  3.848 , 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) =   25     , iat(2) =   24    , 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     =  3.410 ,
 r2     =  3.837   , r3     =  4.689  , r4    =  5.116 , 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) =   23     , iat(2) =   23    , 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     =  2.815 ,
 r2     =  3.167   , r3     =  3.871  , r4    =  4.223 , 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) =   20     , 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     =  3.140 ,
 r2     =  3.533   , r3     =  4.318  , r4    =  4.710 , 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) =   20     , iat(2) =   10    , 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     =  2.750 ,
 r2     =  3.093   , r3     =  3.781  , r4    =  4.124 , 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) =   20     , iat(2) =   21    , 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     =  2.680 ,
 r2     =  3.015   , r3     =  3.685  , r4    =  4.020 , 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) =   23     , iat(2) =   22    , 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     =  2.978 ,
 r2     =  3.350   , r3     =  4.094  , r4    =  4.466 , 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) =   20     , iat(2) =   20    , 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     =  3.333 ,
 r2     =  3.749   , r3     =  4.583  , r4    =  4.999 , 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) =   20     , 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     =  3.898 ,
 r2     =  4.385   , r3     =  5.359  , r4    =  5.846 , 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) =    2     , iat(2) =    1    , 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     =  2.094 ,
 r2     =  2.355   , r3     =  2.879  , r4    =  3.140 , 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) =    4     , iat(2) =    4    , 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     =  2.794 ,
 r2     =  3.143   , r3     =  3.841  , r4    =  4.190 , 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) =   24     , iat(2) =   24    , 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     =  2.530 ,
 r2     =  2.847   , r3     =  3.479  , r4    =  3.796 , 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) =    5     , 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     =  2.890 ,
 r2     =  3.252   , r3     =  3.974  , r4    =  4.336 , 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) =    4     , iat(2) =    3    , 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     =  2.282 ,
 r2     =  2.567   , r3     =  3.137  , r4    =  3.422 , 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) =    4     , iat(2) =    3    , 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     =  2.554 ,
 r2     =  2.873   , r3     =  3.511  , r4    =  3.830 , 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) =    4     , iat(2) =    4    , 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     =  2.541 ,
 r2     =  2.858   , r3     =  3.494  , r4    =  3.811 , 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) =    5     , iat(2) =    4    , 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     =  2.453 ,
 r2     =  2.759   , r3     =  3.373  , r4    =  3.679 , 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) =    5     , iat(2) =    5    , 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     =  2.290 ,
 r2     =  2.577   , r3     =  3.149  , r4    =  3.436 , 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) =    2     , 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     =  3.218 ,
 r2     =  3.621   , r3     =  4.425  , r4    =  4.828 , 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) =    4     , 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     =  2.976 ,
 r2     =  3.348   , r3     =  4.092  , r4    =  4.464 , 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) =    6     , iat(2) =   24    , 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     =  2.735 ,
 r2     =  3.077   , r3     =  3.761  , r4    =  4.103 , 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) =    4     , iat(2) =    3    , 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     =  3.315 ,
 r2     =  3.730   , r3     =  4.558  , r4    =  4.973 , 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) =    4     , 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     =  3.820 ,
 r2     =  4.298   , r3     =  5.253  , r4    =  5.730 , 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) =    2     , iat(2) =    2    , 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     =  1.914 ,
 r2     =  2.154   , r3     =  2.632  , r4    =  2.872 , 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) =    2     , iat(2) =    2    , 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     =  2.663 ,
 r2     =  2.996   , r3     =  3.662  , r4    =  3.995 , 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) =    2     , iat(2) =    2    , 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     =  2.860 ,
 r2     =  3.217   , r3     =  3.933  , r4    =  4.290 , 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) =    2     , 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     =  3.058 ,
 r2     =  3.441   , r3     =  4.205  , r4    =  4.588 , 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) =    2     , iat(2) =    2    , 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     =  2.266 ,
 r2     =  2.550   , r3     =  3.116  , r4    =  3.400 , 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) =    2     , iat(2) =    2    , 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     =  1.925 ,
 r2     =  2.165   , r3     =  2.647  , r4    =  2.887 , 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) =    7     , 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     =  2.593 ,
 r2     =  2.917   , r3     =  3.565  , r4    =  3.889 , 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) =    7     , 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     =  2.791 ,
 r2     =  3.140   , r3     =  3.838  , r4    =  4.187 , 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) =    7     , 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     =  3.191 ,
 r2     =  3.590   , r3     =  4.388  , r4    =  4.787 , 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) =    7     , 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     =  2.754 ,
 r2     =  3.099   , r3     =  3.787  , r4    =  4.132 , 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) =    7     , 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     =  4.562 ,
 r2     =  5.132   , r3     =  6.272  , r4    =  6.842 , 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) =    7     , iat(2) =    7    , 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     =  3.402 ,
 r2     =  3.828   , r3     =  4.678  , r4    =  5.104 , 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) =    7     , 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     =  2.410 ,
 r2     =  2.711   , r3     =  3.313  , r4    =  3.614 , 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) =    7     , 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     =  2.718 ,
 r2     =  3.058   , r3     =  3.738  , r4    =  4.078 , 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) =   24     , iat(2) =   23    , 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     =  2.463 ,
 r2     =  2.771   , r3     =  3.387  , r4    =  3.695 , 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) =   24     , iat(2) =   23    , 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     =  2.838 ,
 r2     =  3.192   , r3     =  3.902  , r4    =  4.256 , 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) =   24     , iat(2) =   23    , 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     =  2.098 ,
 r2     =  2.361   , r3     =  2.885  , r4    =  3.148 , 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) =   25     , iat(2) =   24    , 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     =  2.746 ,
 r2     =  3.090   , r3     =  3.776  , r4    =  4.120 , 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) =   24     , iat(2) =   24    , 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     =  1.914 ,
 r2     =  2.154   , r3     =  2.632  , r4    =  2.872 , 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) =   24     , iat(2) =   24    , 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     =  1.951 ,
 r2     =  2.195   , r3     =  2.683  , r4    =  2.927 , 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) =   24     , iat(2) =   23    , 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     =  2.339 ,
 r2     =  2.632   , r3     =  3.216  , r4    =  3.509 , 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) =   25     , iat(2) =   25    , 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     =  2.497 ,
 r2     =  2.809   , r3     =  3.433  , r4    =  3.745 , 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) =   25     , iat(2) =   25    , 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     =  1.952 ,
 r2     =  2.196   , r3     =  2.684  , r4    =  2.928 , 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) =   25     , iat(2) =   25    , 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     =  2.621 ,
 r2     =  2.948   , r3     =  3.604  , r4    =  3.931 , 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) =   25     , iat(2) =   25    , 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     =  1.973 ,
 r2     =  2.219   , r3     =  2.713  , r4    =  2.959 , 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) =   22     , 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     =  2.565 ,
 r2     =  2.885   , r3     =  3.527  , r4    =  3.847 , 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) =   11     , iat(2) =   10    , 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     =  2.457 ,
 r2     =  2.764   , r3     =  3.378  , r4    =  3.685 , 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) =   11     , iat(2) =   11    , 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     =  2.561 ,
 r2     =  2.881   , r3     =  3.521  , r4    =  3.841 , 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) =   22     , iat(2) =   22    , 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     =  2.414 ,
 r2     =  2.716   , r3     =  3.320  , r4    =  3.622 , 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) =   11     , iat(2) =   12    , 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     =  2.468 ,
 r2     =  2.776   , r3     =  3.394  , r4    =  3.702 , 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) =   11     , iat(2) =   11    , 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     =  1.986 ,
 r2     =  2.234   , r3     =  2.730  , r4    =  2.978 , 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) =   22     , iat(2) =   22    , 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     =  2.035 ,
 r2     =  2.290   , r3     =  2.798  , r4    =  3.053 , 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) =   11     , iat(2) =   10    , 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     =  2.844 ,
 r2     =  3.200   , r3     =  3.911  , r4    =  4.266 , 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) =   11     , iat(2) =   11    , 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     =  2.558 ,
 r2     =  2.878   , r3     =  3.518  , r4    =  3.838 , 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) =   11     , iat(2) =   10    , 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     =  2.171 ,
 r2     =  2.443   , r3     =  2.985  , r4    =  3.257 , 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) =   22     , iat(2) =   22    , 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     =  2.637 ,
 r2     =  2.966   , r3     =  3.626  , r4    =  3.955 , 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) =   22     , iat(2) =   22    , 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     =  1.958 ,
 r2     =  2.203   , r3     =  2.693  , r4    =  2.938 , 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) =   22     , 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     =  2.162 ,
 r2     =  2.433   , r3     =  2.973  , r4    =  3.244 , 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) =   11     , iat(2) =   11    , 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     =  2.245 ,
 r2     =  2.525   , r3     =  3.087  , r4    =  3.367 , 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) =   11     , iat(2) =   10    , 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     =  2.124 ,
 r2     =  2.389   , r3     =  2.921  , r4    =  3.186 , 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) =   11     , iat(2) =   11    , 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     =  1.987 ,
 r2     =  2.236   , r3     =  2.732  , r4    =  2.981 , 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) =   25     , iat(2) =   24    , 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     =  3.133 ,
 r2     =  3.524   , r3     =  4.307  , r4    =  4.699 , 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) =   22     , 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     =  2.110 ,
 r2     =  2.374   , r3     =  2.902  , r4    =  3.166 , 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) =   12     , iat(2) =   12    , 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     =  1.991 ,
 r2     =  2.240   , r3     =  2.738  , r4    =  2.987 , 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) =   12     , iat(2) =   11    , 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     =  2.580 ,
 r2     =  2.902   , r3     =  3.547  , r4    =  3.870 , 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) =   12     , 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     =  2.674 ,
 r2     =  3.008   , r3     =  3.676  , r4    =  4.010 , 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) =   12     , iat(2) =   11    , 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     =  2.968 ,
 r2     =  3.339   , r3     =  4.081  , r4    =  4.452 , 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) =   12     , iat(2) =   11    , 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     =  2.235 ,
 r2     =  2.515   , r3     =  3.073  , r4    =  3.353 , 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) =   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     =  2.365 ,
 r2     =  2.660   , r3     =  3.252  , r4    =  3.547 , 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) =   12     , iat(2) =   11    , 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     =  2.367 ,
 r2     =  2.663   , r3     =  3.255  , r4    =  3.551 , 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) =   12     , 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     =  1.940 ,
 r2     =  2.182   , r3     =  2.668  , r4    =  2.910 , 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) =   23     , iat(2) =   23    , 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     =  2.477 ,
 r2     =  2.786   , r3     =  3.406  , r4    =  3.715 , 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) =   23     , iat(2) =   22    , 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     =  2.660 ,
 r2     =  2.993   , r3     =  3.658  , r4    =  3.990 , 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) =   23     , iat(2) =   24    , 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     =  2.530 ,
 r2     =  2.847   , r3     =  3.479  , r4    =  3.796 , 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) =   23     , iat(2) =   23    , 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     =  2.874 ,
 r2     =  3.234   , r3     =  3.952  , r4    =  4.311 , 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) =   23     , iat(2) =   23    , 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     =  1.809 ,
 r2     =  2.035   , r3     =  2.487  , r4    =  2.713 , 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) =   23     , iat(2) =   22    , 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     =  2.492 ,
 r2     =  2.803   , r3     =  3.427  , r4    =  3.738 , 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) =   10     , iat(2) =   10    , 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     =  2.470 ,
 r2     =  2.779   , r3     =  3.397  , r4    =  3.706 , 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) =   10     , iat(2) =    9    , 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     =  2.514 ,
 r2     =  2.829   , r3     =  3.457  , r4    =  3.772 , 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) =   10     , iat(2) =   11    , 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     =  2.648 ,
 r2     =  2.979   , r3     =  3.641  , r4    =  3.972 , 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) =   10     , iat(2) =   10    , 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     =  2.334 ,
 r2     =  2.625   , r3     =  3.209  , r4    =  3.500 , 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) =   10     , iat(2) =    9    , 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     =  3.161 ,
 r2     =  3.556   , r3     =  4.346  , r4    =  4.741 , 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) =   10     , iat(2) =   10    , 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     =  3.097 ,
 r2     =  3.484   , r3     =  4.259  , r4    =  4.646 , 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) =   23     , iat(2) =   24    , 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     =  2.828 ,
 r2     =  3.181   , r3     =  3.889  , r4    =  4.242 , 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) =   10     , iat(2) =   10    , 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     =  1.881 ,
 r2     =  2.116   , r3     =  2.586  , r4    =  2.821 , 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) =   10     , iat(2) =    9    , 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     =  3.170 ,
 r2     =  3.566   , r3     =  4.358  , r4    =  4.754 , 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) =   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     =  2.443 ,
 r2     =  2.749   , r3     =  3.359  , r4    =  3.665 , 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) =   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     =  2.685 ,
 r2     =  3.020   , r3     =  3.692  , r4    =  4.027 , 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) =   14     , iat(2) =   14    , 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     =  1.976 ,
 r2     =  2.223   , r3     =  2.717  , r4    =  2.964 , 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) =   14     , 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     =  3.064 ,
 r2     =  3.447   , r3     =  4.213  , r4    =  4.596 , 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) =   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     =  2.426 ,
 r2     =  2.729   , r3     =  3.335  , r4    =  3.638 , 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) =   14     , 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     =  2.194 ,
 r2     =  2.468   , r3     =  3.016  , r4    =  3.290 , 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) =   14     , 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     =  2.374 ,
 r2     =  2.670   , r3     =  3.264  , r4    =  3.560 , 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) =   14     , 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     =  2.325 ,
 r2     =  2.615   , r3     =  3.197  , r4    =  3.487 , 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) =   10     , iat(2) =    9    , 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     =  1.829 ,
 r2     =  2.057   , r3     =  2.515  , r4    =  2.743 , 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) =   14     , 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     =  2.081 ,
 r2     =  2.341   , r3     =  2.861  , r4    =  3.121 , 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) =   26     , iat(2) =   25    , 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     =  2.273 ,
 r2     =  2.557   , r3     =  3.125  , r4    =  3.409 , 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) =   26     , iat(2) =   25    , 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     =  2.674 ,
 r2     =  3.009   , r3     =  3.677  , r4    =  4.012 , 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) =   26     , iat(2) =   26    , 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     =  2.466 ,
 r2     =  2.774   , r3     =  3.390  , r4    =  3.698 , 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) =   26     , iat(2) =   26    , 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     =  2.724 ,
 r2     =  3.064   , r3     =  3.746  , r4    =  4.086 , 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) =   26     , iat(2) =   25    , 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     =  2.844 ,
 r2     =  3.200   , r3     =  3.911  , r4    =  4.266 , 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) =   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     =  2.715 ,
 r2     =  3.055   , r3     =  3.733  , r4    =  4.073 , 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) =   26     , iat(2) =   25    , 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     =  2.185 ,
 r2     =  2.458   , r3     =  3.004  , r4    =  3.277 , 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) =   26     , iat(2) =   26    , 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     =  2.261 ,
 r2     =  2.543   , r3     =  3.109  , r4    =  3.391 , 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) =   26     , iat(2) =   26    , 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     =  1.886 ,
 r2     =  2.122   , r3     =  2.594  , r4    =  2.830 , 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) =   16     , 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     =  2.504 ,
 r2     =  2.817   , r3     =  3.443  , r4    =  3.756 , 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) =   16     , 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     =  2.595 ,
 r2     =  2.920   , r3     =  3.568  , r4    =  3.893 , 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) =   16     , 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     =  2.496 ,
 r2     =  2.808   , r3     =  3.432  , r4    =  3.744 , 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) =   16     , 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     =  2.871 ,
 r2     =  3.230   , r3     =  3.948  , r4    =  4.307 , 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) =   16     , iat(2) =   15    , 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     =  3.702 ,
 r2     =  4.164   , r3     =  5.090  , r4    =  5.552 , 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) =   16     , iat(2) =   16    , 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     =  2.945 ,
 r2     =  3.313   , r3     =  4.049  , r4    =  4.417 , 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) =   16     , iat(2) =   15    , 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     =  2.201 ,
 r2     =  2.476   , r3     =  3.026  , r4    =  3.301 , 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) =   16     , iat(2) =   15    , 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     =  2.314 ,
 r2     =  2.604   , r3     =  3.182  , r4    =  3.472 , 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) =   16     , iat(2) =   16    , 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     =  2.419 ,
 r2     =  2.722   , r3     =  3.326  , r4    =  3.629 , 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) =   16     , iat(2) =   16    , 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     =  1.858 ,
 r2     =  2.090   , r3     =  2.554  , r4    =  2.786 , 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) =   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     =  3.082 ,
 r2     =  3.468   , r3     =  4.238  , r4    =  4.624 , 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) =   19     , iat(2) =   11    , 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     =  2.886 ,
 r2     =  3.246   , r3     =  3.968  , r4    =  4.328 , 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) =    9     , iat(2) =    8    , 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     =  2.466 ,
 r2     =  2.774   , r3     =  3.390  , r4    =  3.698 , 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) =    9     , iat(2) =    9    , 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     =  2.667 ,
 r2     =  3.001   , r3     =  3.667  , r4    =  4.001 , 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) =    9     , iat(2) =    8    , 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     =  2.862 ,
 r2     =  3.219   , r3     =  3.935  , r4    =  4.292 , 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) =    9     , iat(2) =    9    , 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     =  2.722 ,
 r2     =  3.063   , r3     =  3.743  , r4    =  4.084 , 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) =    9     , iat(2) =    8    , 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     =  3.790 ,
 r2     =  4.264   , r3     =  5.212  , r4    =  5.686 , 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) =    9     , iat(2) =    8    , 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     =  2.110 ,
 r2     =  2.373   , r3     =  2.901  , r4    =  3.164 , 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) =    9     , iat(2) =    8    , 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     =  2.370 ,
 r2     =  2.667   , r3     =  3.259  , r4    =  3.556 , 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) =    9     , iat(2) =    9    , 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     =  2.014 ,
 r2     =  2.266   , r3     =  2.770  , r4    =  3.022 , 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) =   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     =  2.525 ,
 r2     =  2.840   , r3     =  3.472  , r4    =  3.787 , 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) =   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     =  2.583 ,
 r2     =  2.906   , r3     =  3.552  , r4    =  3.875 , 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) =   21     , iat(2) =   22    , 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     =  2.734 ,
 r2     =  3.076   , r3     =  3.760  , r4    =  4.102 , 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) =   27     , iat(2) =   26    , 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     =  3.449 ,
 r2     =  3.880   , r3     =  4.742  , r4    =  5.173 , 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) =   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     =  3.024 ,
 r2     =  3.402   , r3     =  4.158  , r4    =  4.536 , 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) =   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     =  2.680 ,
 r2     =  3.015   , r3     =  3.685  , r4    =  4.020 , 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) =   21     , 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     =  3.786 ,
 r2     =  4.259   , r3     =  5.205  , r4    =  5.678 , 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) =   21     , 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     =  2.182 ,
 r2     =  2.454   , r3     =  3.000  , r4    =  3.272 , 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) =   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     =  2.199 ,
 r2     =  2.474   , r3     =  3.024  , r4    =  3.299 , 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) =   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     =  3.204 ,
 r2     =  3.605   , r3     =  4.405  , r4    =  4.806 , 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) =   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     =  1.964 ,
 r2     =  2.209   , r3     =  2.701  , r4    =  2.946 , 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) =   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     =  2.631 ,
 r2     =  2.960   , r3     =  3.618  , r4    =  3.947 , 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) =   13     , 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     =  2.554 ,
 r2     =  2.873   , r3     =  3.511  , r4    =  3.830 , 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) =   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     =  1.948 ,
 r2     =  2.191   , r3     =  2.678  , r4    =  2.922 , 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) =   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     =  2.214 ,
 r2     =  2.490   , r3     =  3.044  , r4    =  3.320 , 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) =    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     =  2.626 ,
 r2     =  2.955   , r3     =  3.611  , r4    =  3.940 , 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) =    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     =  2.482 ,
 r2     =  2.793   , r3     =  3.413  , r4    =  3.724 , 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) =    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     =  2.597 ,
 r2     =  2.921   , r3     =  3.571  , r4    =  3.895 , 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) =    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     =  1.950 ,
 r2     =  2.194   , r3     =  2.682  , r4    =  2.926 , 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) =    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     =  2.158 ,
 r2     =  2.427   , r3     =  2.967  , r4    =  3.236 , 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) =   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     =  2.729 ,
 r2     =  3.070   , r3     =  3.752  , r4    =  4.093 , 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) =   20     , iat(2) =   20    , 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     =  2.413 ,
 r2     =  2.714   , r3     =  3.318  , r4    =  3.619 , 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) =   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     =  2.606 ,
 r2     =  2.931   , r3     =  3.583  , r4    =  3.908 , 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) =   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     =  2.002 ,
 r2     =  2.253   , r3     =  2.753  , r4    =  3.004 , 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) =   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     =  2.094 ,
 r2     =  2.355   , r3     =  2.879  , r4    =  3.140 , 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) =   28     , iat(2) =   28    , 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     =  3.603   , r3     =  4.403  , r4    =  4.804 , 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) =   28     , iat(2) =   28    , 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     =  2.120 ,
 r2     =  2.385   , r3     =  2.915  , r4    =  3.180 , 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) =   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     =  1.941 ,
 r2     =  2.183   , r3     =  2.669  , r4    =  2.911 , 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) =   28     , iat(2) =   28    , 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     =  2.119 ,
 r2     =  2.384   , r3     =  2.914  , r4    =  3.179 , 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) =   28     , iat(2) =   28    , 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     =  1.910 ,
 r2     =  2.148   , r3     =  2.626  , r4    =  2.864 , 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) =   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     =  2.742 ,
 r2     =  3.085   , r3     =  3.771  , r4    =  4.114 , 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) =   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     =  2.002 ,
 r2     =  2.252   , r3     =  2.752  , r4    =  3.002 , 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) =   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     =  2.222 ,
 r2     =  2.500   , r3     =  3.056  , r4    =  3.334 , 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) =    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     =  2.353 ,
 r2     =  2.647   , r3     =  3.235  , r4    =  3.529 , 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) =   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     =  2.561 ,
 r2     =  2.881   , r3     =  3.521  , r4    =  3.841 , 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) =   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     =  2.228 ,
 r2     =  2.507   , r3     =  3.064  , r4    =  3.342 , 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) =   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     =  1.897 ,
 r2     =  2.134   , r3     =  2.608  , r4    =  2.845 , 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) =   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     =  2.090 ,
 r2     =  2.352   , r3     =  2.874  , r4    =  3.136 , 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) =    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     =  1.816 ,
 r2     =  2.043   , r3     =  2.497  , r4    =  2.724 , 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) =   23     , iat(2) =   24    , 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     =  2.920 ,
 r2     =  3.285   , r3     =  4.015  , r4    =  4.380 , 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) =   23     , iat(2) =   23    , 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     =  2.495   , r3     =  3.049  , r4    =  3.326 , 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) =   23     , iat(2) =   23    , 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     =  2.678 ,
 r2     =  3.012   , r3     =  3.682  , r4    =  4.016 , 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) =   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     =  1.978 ,
 r2     =  2.225   , r3     =  2.719  , r4    =  2.966 , 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) =    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     =  1.978 ,
 r2     =  2.226   , r3     =  2.720  , r4    =  2.968 , 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) =   23     , iat(2) =   23    , 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     =  1.860 ,
 r2     =  2.092   , r3     =  2.558  , r4    =  2.790 , 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) =   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     =  2.022 ,
 r2     =  2.274   , r3     =  2.780  , r4    =  3.032 , 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) =   21     , 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     =  3.982 ,
 r2     =  4.479   , r3     =  5.475  , r4    =  5.972 , 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) =   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     =  1.884 ,
 r2     =  2.119   , r3     =  2.591  , r4    =  2.826 , 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) =   24     , iat(2) =   24    , 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     =  1.886 ,
 r2     =  2.122   , r3     =  2.594  , r4    =  2.830 , 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) =   16     , iat(2) =   16    , 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     =  2.073 ,
 r2     =  2.332   , r3     =  2.850  , r4    =  3.109 , 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) =    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     =  2.063 ,
 r2     =  2.321   , r3     =  2.837  , r4    =  3.095 , 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) =    4     , 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     =  3.078 ,
 r2     =  3.462   , r3     =  4.232  , r4    =  4.616 , 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) =   22     , iat(2) =   21    , 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     =  2.641 ,
 r2     =  2.971   , r3     =  3.631  , r4    =  3.961 , 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) =    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     =  2.190 ,
 r2     =  2.464   , r3     =  3.012  , r4    =  3.286 , 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) =    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     =  1.992 ,
 r2     =  2.241   , r3     =  2.739  , r4    =  2.988 , 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) =   24     , iat(2) =   24    , 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     =  4.333 ,
 r2     =  4.875   , r3     =  5.958  , 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) =    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     =  2.645 ,
 r2     =  2.975   , r3     =  3.637  , r4    =  3.967 , 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) =    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     =  2.430 ,
 r2     =  2.733   , r3     =  3.341  , r4    =  3.644 , 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) =    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     =  2.827 ,
 r2     =  3.181   , r3     =  3.887  , r4    =  4.241 , 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) =   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     =  2.609 ,
 r2     =  2.935   , r3     =  3.587  , r4    =  3.913 , 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) =    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     =  2.812 ,
 r2     =  3.164   , r3     =  3.867  , r4    =  4.218 , 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) =   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     =  1.964 ,
 r2     =  2.209   , r3     =  2.701  , r4    =  2.946 , 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) =    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     =  2.220 ,
 r2     =  2.498   , r3     =  3.053  , r4    =  3.330 , 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) =   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     =  1.881 ,
 r2     =  2.116   , r3     =  2.586  , r4    =  2.821 , 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) =    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     =  1.720 ,
 r2     =  1.935   , r3     =  2.365  , r4    =  2.580 , 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) =   23     , iat(2) =   22    , 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     =  1.951 ,
 r2     =  2.195   , r3     =  2.683  , r4    =  2.927 , 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) =   25     , iat(2) =   24    , 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     =  2.228 ,
 r2     =  2.507   , r3     =  3.064  , r4    =  3.342 , 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) =   26     , iat(2) =   26    , 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     =  2.057 ,
 r2     =  2.314   , r3     =  2.828  , r4    =  3.085 , 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) =   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     =  2.140 ,
 r2     =  2.408   , r3     =  2.942  , r4    =  3.210 , 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) =    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     =  2.118 ,
 r2     =  2.382   , r3     =  2.912  , r4    =  3.176 , 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) =    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     =  4.388 ,
 r2     =  4.937   , r3     =  6.034  , r4    =  6.582 , 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) =   11     , iat(2) =   11    , 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     =  4.450 ,
 r2     =  5.006   , r3     =  6.118  , r4    =  6.674 , 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) =    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     =  2.557 ,
 r2     =  2.876   , r3     =  3.516  , r4    =  3.835 , 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) =    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     =  2.440 ,
 r2     =  2.745   , r3     =  3.355  , r4    =  3.660 , 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) =   25     , iat(2) =   24    , 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     =  2.764 ,
 r2     =  3.109   , r3     =  3.800  , r4    =  4.146 , 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) =   25     , iat(2) =   25    , 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     =  4.074 ,
 r2     =  4.583   , r3     =  5.601  , r4    =  6.110 , 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) =    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     =  2.024 ,
 r2     =  2.277   , r3     =  2.783  , r4    =  3.036 , 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) =   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     =  2.308 ,
 r2     =  2.596   , r3     =  3.174  , r4    =  3.462 , 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) =   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     =  2.962 ,
 r2     =  3.332   , r3     =  4.072  , r4    =  4.442 , 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) =   24     , iat(2) =   24    , 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     =  2.259 ,
 r2     =  2.542   , r3     =  3.106  , r4    =  3.389 , 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) =   14     , iat(2) =   14    , 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     =  2.120 ,
 r2     =  2.385   , r3     =  2.915  , r4    =  3.180 , 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) =    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     =  1.903 ,
 r2     =  2.141   , r3     =  2.617  , r4    =  2.855 , 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) =   24     , iat(2) =   24    , 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     =  2.468 ,
 r2     =  2.776   , r3     =  3.394  , r4    =  3.702 , 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) =   26     , iat(2) =   26    , 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     =  2.047 ,
 r2     =  2.303   , r3     =  2.815  , r4    =  3.071 , 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) =   12     , iat(2) =   12    , 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     =  2.040 ,
 r2     =  2.295   , r3     =  2.805  , r4    =  3.060 , 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) =    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     =  2.041 ,
 r2     =  2.296   , r3     =  2.806  , r4    =  3.061 , 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) =    4     , iat(2) =    4    , 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     =  2.270 ,
 r2     =  2.553   , r3     =  3.121  , r4    =  3.404 , 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) =   17     , iat(2) =   17    , 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     =  2.032 ,
 r2     =  2.286   , r3     =  2.794  , r4    =  3.048 , 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) =    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     =  2.050 ,
 r2     =  2.306   , r3     =  2.818  , r4    =  3.074 , 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) =   16     , iat(2) =   16    , 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     =  1.935 ,
 r2     =  2.177   , r3     =  2.661  , r4    =  2.903 , 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) =   25     , iat(2) =   25    , 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     =  2.919 ,
 r2     =  3.284   , r3     =  4.014  , r4    =  4.379 , 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) =   25     , iat(2) =   25    , 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     =  3.085 ,
 r2     =  3.470   , r3     =  4.241  , r4    =  4.627 , 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) =   21     , iat(2) =   21    , 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     =  2.796 ,
 r2     =  3.145   , r3     =  3.844  , r4    =  4.194 , 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) =    1    , 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     =  2.348 ,
 r2     =  2.641   , r3     =  3.228  , r4    =  3.522 , 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) =   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     =  2.248 ,
 r2     =  2.529   , r3     =  3.091  , r4    =  3.372 , 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) =   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     =  2.217 ,
 r2     =  2.494   , r3     =  3.048  , r4    =  3.325 , 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) =    2     , iat(2) =    1    , 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     =  3.466 ,
 r2     =  3.900   , r3     =  4.766  , r4    =  5.200 , 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) =    2     , iat(2) =    1    , 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     =  2.515 ,
 r2     =  2.829   , r3     =  3.458  , r4    =  3.773 , 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) =   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     =  2.177 ,
 r2     =  2.449   , r3     =  2.993  , r4    =  3.265 , 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) =   16     , iat(2) =   16    , 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     =  2.965 ,
 r2     =  3.335   , r3     =  4.077  , r4    =  4.447 , 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) =   16     , 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     =  3.416 ,
 r2     =  3.843   , r3     =  4.697  , r4    =  5.124 , 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) =   16     , iat(2) =   16    , 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     =  2.338 ,
 r2     =  2.630   , r3     =  3.214  , r4    =  3.506 , 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) =   16     , iat(2) =   16    , 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     =  1.898 ,
 r2     =  2.135   , r3     =  2.609  , r4    =  2.846 , 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) =   27     , iat(2) =   27    , 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     =  2.491 ,
 r2     =  2.803   , r3     =  3.425  , r4    =  3.737 , 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) =   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     =  2.034 ,
 r2     =  2.289   , r3     =  2.797  , r4    =  3.052 , 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) =   10     , iat(2) =   10    , 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     =  2.066 ,
 r2     =  2.324   , r3     =  2.840  , r4    =  3.098 , 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) =   23     , iat(2) =   23    , 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     =  2.025 ,
 r2     =  2.278   , r3     =  2.784  , r4    =  3.037 , 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) =   27     , iat(2) =   27    , 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     =  2.646 ,
 r2     =  2.977   , r3     =  3.639  , r4    =  3.970 , 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) =   27     , iat(2) =   28    , 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     =  2.636 ,
 r2     =  2.966   , r3     =  3.625  , r4    =  3.954 , 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) =   27     , iat(2) =   27    , 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     =  1.966 ,
 r2     =  2.211   , r3     =  2.703  , r4    =  2.948 , 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) =   27     , iat(2) =   27    , 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     =  2.221 ,
 r2     =  2.498   , r3     =  3.054  , r4    =  3.331 , 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) =   23     , iat(2) =   23    , 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     =  2.022 ,
 r2     =  2.274   , r3     =  2.780  , r4    =  3.032 , 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) =   10     , 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     =  2.026 ,
 r2     =  2.279   , r3     =  2.785  , r4    =  3.038 , 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) =    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     =  2.446 ,
 r2     =  2.751   , r3     =  3.363  , r4    =  3.668 , 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) =   13     , iat(2) =   13    , 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     =  2.197 ,
 r2     =  2.471   , r3     =  3.021  , r4    =  3.295 , 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) =   24     , iat(2) =   23    , 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     =  3.250 ,
 r2     =  3.657   , r3     =  4.469  , r4    =  4.876 , 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) =   24     , iat(2) =   23    , 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     =  2.253 ,
 r2     =  2.534   , r3     =  3.098  , r4    =  3.379 , 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) =   13     , iat(2) =   13    , 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     =  1.989 ,
 r2     =  2.237   , r3     =  2.735  , r4    =  2.983 , 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) =   12     , iat(2) =   11    , 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     =  2.180 ,
 r2     =  2.452   , r3     =  2.997  , r4    =  3.270 , 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) =   24     , iat(2) =   24    , 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     =  2.343 ,
 r2     =  2.636   , r3     =  3.222  , r4    =  3.515 , 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) =    3     , iat(2) =    3    , 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     =  1.847 ,
 r2     =  2.078   , r3     =  2.540  , r4    =  2.771 , 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) =   24     , iat(2) =   23    , 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     =  2.978 ,
 r2     =  3.350   , r3     =  4.094  , r4    =  4.466 , 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) =   12     , iat(2) =   11    , 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     =  2.857 ,
 r2     =  3.214   , r3     =  3.928  , r4    =  4.285 , 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) =    3     , iat(2) =    3    , 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     =  2.495 ,
 r2     =  2.807   , r3     =  3.431  , r4    =  3.743 , 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) =   12     , 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     =  2.520 ,
 r2     =  2.835   , r3     =  3.465  , r4    =  3.780 , 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) =    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     =  1.910 ,
 r2     =  2.148   , r3     =  2.626  , r4    =  2.864 , 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) =   18     , iat(2) =   18    , 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     =  2.068 ,
 r2     =  2.326   , r3     =  2.844  , r4    =  3.102 , 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) =   25     , iat(2) =   25    , 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     =  2.502 ,
 r2     =  2.814   , r3     =  3.440  , r4    =  3.752 , 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) =   11     , iat(2) =   10    , 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     =  3.237 ,
 r2     =  3.641   , r3     =  4.451  , r4    =  4.855 , 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) =   24     , iat(2) =   24    , 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     =  1.973 ,
 r2     =  2.219   , r3     =  2.713  , r4    =  2.959 , 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) =    2     , iat(2) =    2    , 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     =  2.329 ,
 r2     =  2.620   , r3     =  3.202  , r4    =  3.493 , 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) =   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     =  2.135 ,
 r2     =  2.402   , r3     =  2.936  , r4    =  3.203 , 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) =    2     , iat(2) =    2    , 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     =  2.022 ,
 r2     =  2.275   , r3     =  2.781  , r4    =  3.034 , 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) =   16     , iat(2) =   16    , 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     =  2.176 ,
 r2     =  2.448   , r3     =  2.992  , r4    =  3.264 , 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) =   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     =  2.046 ,
 r2     =  2.302   , r3     =  2.814  , r4    =  3.070 , 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) =    9     , iat(2) =    9    , 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     =  2.088 ,
 r2     =  2.349   , r3     =  2.871  , r4    =  3.132 , 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) =   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     =  2.094 ,
 r2     =  2.355   , r3     =  2.879  , r4    =  3.140 , 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) =   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     =  2.274 ,
 r2     =  2.559   , r3     =  3.127  , r4    =  3.412 , 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) =   11     , iat(2) =   10    , 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     =  2.268 ,
 r2     =  2.552   , r3     =  3.118  , r4    =  3.402 , 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) =   24     , iat(2) =   24    , 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     =  2.202 ,
 r2     =  2.478   , r3     =  3.028  , r4    =  3.304 , 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) =    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     =  2.040 ,
 r2     =  2.295   , r3     =  2.805  , r4    =  3.060 , 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) =   11     , iat(2) =   10    , 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     =  2.686 ,
 r2     =  3.022   , r3     =  3.694  , r4    =  4.030 , 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) =   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     =  1.946 ,
 r2     =  2.190   , r3     =  2.676  , r4    =  2.920 , 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) =   11     , iat(2) =   11    , 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     =  2.438 ,
 r2     =  2.743   , r3     =  3.353  , r4    =  3.658 , 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) =   26     , iat(2) =   26    , 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     =  2.270 ,
 r2     =  2.553   , r3     =  3.121  , r4    =  3.404 , 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) =    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     =  2.098 ,
 r2     =  2.361   , r3     =  2.885  , r4    =  3.148 , 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) =    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     =  2.066 ,
 r2     =  2.325   , r3     =  2.841  , r4    =  3.100 , 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) =    8     , iat(2) =    8    , 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     =  2.103 ,
 r2     =  2.366   , r3     =  2.892  , r4    =  3.155 , 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) =    8     , iat(2) =    8    , 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     =  2.117 ,
 r2     =  2.381   , r3     =  2.911  , r4    =  3.175 , 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) =   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     =  2.238 ,
 r2     =  2.518   , r3     =  3.078  , r4    =  3.358 , 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) =   27     , iat(2) =   27    , 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     =  2.096 ,
 r2     =  2.358   , r3     =  2.882  , r4    =  3.144 , 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) =   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     =  2.667 ,
 r2     =  3.001   , r3     =  3.667  , r4    =  4.001 , 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) =    7     , 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     =  3.209 ,
 r2     =  3.610   , r3     =  4.412  , r4    =  4.813 , 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) =    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     =  2.295 ,
 r2     =  2.582   , r3     =  3.156  , r4    =  3.443 , 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) =   17     , 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     =  3.126 ,
 r2     =  3.517   , r3     =  4.299  , r4    =  4.690 , 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) =   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     =  2.385 ,
 r2     =  2.683   , r3     =  3.279  , r4    =  3.577 , 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) =   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     =  2.027 ,
 r2     =  2.281   , r3     =  2.787  , r4    =  3.041 , 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) =   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     =  1.974 ,
 r2     =  2.221   , r3     =  2.715  , r4    =  2.962 , 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) =   17     , iat(2) =   17    , 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     =  2.012 ,
 r2     =  2.264   , r3     =  2.766  , r4    =  3.018 , 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) =   27     , iat(2) =   26    , 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     =  3.042 ,
 r2     =  3.422   , r3     =  4.182  , r4    =  4.562 , 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) =   21     , 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     =  3.017 ,
 r2     =  3.394   , r3     =  4.148  , r4    =  4.525 , 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) =   22     , iat(2) =   21    , 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     =  3.330 ,
 r2     =  3.747   , r3     =  4.579  , r4    =  4.996 , 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) =    9     , iat(2) =    8    , 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     =  2.951 ,
 r2     =  3.320   , r3     =  4.058  , r4    =  4.427 , 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) =   22     , iat(2) =   22    , 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     =  2.584 ,
 r2     =  2.907   , r3     =  3.553  , r4    =  3.876 , 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) =   22     , iat(2) =   21    , 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     =  2.401 ,
 r2     =  2.701   , r3     =  3.301  , r4    =  3.601 , 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) =   18     , iat(2) =   18    , 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     =  2.731 ,
 r2     =  3.073   , r3     =  3.755  , r4    =  4.097 , 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) =    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     =  3.430 ,
 r2     =  3.859   , r3     =  4.717  , r4    =  5.146 , 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) =   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     =  2.446 ,
 r2     =  2.751   , r3     =  3.363  , r4    =  3.668 , 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) =    4     , iat(2) =    4    , 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     =  2.358 ,
 r2     =  2.653   , r3     =  3.243  , r4    =  3.538 , 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) =   18     , iat(2) =   18    , 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     =  1.846 ,
 r2     =  2.077   , r3     =  2.539  , r4    =  2.770 , 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) =    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     =  1.974 ,
 r2     =  2.220   , r3     =  2.714  , r4    =  2.960 , 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) =   18     , iat(2) =   18    , 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     =  2.268 ,
 r2     =  2.552   , r3     =  3.118  , r4    =  3.402 , 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) =   22     , 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     =  3.175 ,
 r2     =  3.572   , r3     =  4.366  , r4    =  4.763 , 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) =   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     =  2.912 ,
 r2     =  3.276   , r3     =  4.004  , r4    =  4.368 , 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) =   28     , iat(2) =   27    , 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     =  3.477 ,
 r2     =  3.911   , r3     =  4.781  , r4    =  5.215 , 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) =    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     =  2.834 ,
 r2     =  3.189   , r3     =  3.897  , r4    =  4.252 , 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) =    5     , 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     =  3.275 ,
 r2     =  3.685   , r3     =  4.503  , r4    =  4.913 , 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) =    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     =  2.378 ,
 r2     =  2.676   , r3     =  3.270  , r4    =  3.568 , 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) =    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     =  2.078 ,
 r2     =  2.337   , r3     =  2.857  , r4    =  3.116 , 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) =    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     =  2.001 ,
 r2     =  2.251   , r3     =  2.751  , r4    =  3.001 , 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) =   12     , iat(2) =   12    , 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     =  3.262 ,
 r2     =  3.669   , r3     =  4.485  , r4    =  4.892 , 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) =   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     =  3.333 ,
 r2     =  3.749   , r3     =  4.583  , r4    =  4.999 , 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) =   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     =  1.877 ,
 r2     =  2.111   , r3     =  2.581  , r4    =  2.815 , 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) =   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     =  2.855 ,
 r2     =  3.212   , r3     =  3.926  , r4    =  4.283 , 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) =    8     , iat(2) =    8    , 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     =  2.685 ,
 r2     =  3.020   , r3     =  3.692  , r4    =  4.027 , 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) =   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     =  2.548 ,
 r2     =  2.866   , r3     =  3.503  , r4    =  3.822 , 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) =   20     , iat(2) =   20    , 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     =  2.650 ,
 r2     =  2.981   , r3     =  3.643  , r4    =  3.974 , 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) =   13     , iat(2) =   13    , 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     =  2.810 ,
 r2     =  3.162   , r3     =  3.864  , r4    =  4.216 , 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) =    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     =  2.799 ,
 r2     =  3.149   , r3     =  3.849  , r4    =  4.199 , 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) =    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     =  2.438 ,
 r2     =  2.743   , r3     =  3.353  , r4    =  3.658 , 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) =    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     =  2.644 ,
 r2     =  2.975   , r3     =  3.635  , r4    =  3.966 , 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) =   14     , 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     =  3.306 ,
 r2     =  3.719   , r3     =  4.545  , r4    =  4.958 , 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) =   14     , 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     =  3.543 ,
 r2     =  3.986   , r3     =  4.872  , r4    =  5.315 , 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) =    7     , iat(2) =    7    , 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     =  2.500 ,
 r2     =  2.812   , r3     =  3.438  , r4    =  3.750 , 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) =   18     , iat(2) =   18    , 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     =  2.601 ,
 r2     =  2.926   , r3     =  3.576  , r4    =  3.901 , 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) =   14     , iat(2) =   13    , 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     =  2.650 ,
 r2     =  2.981   , r3     =  3.643  , r4    =  3.974 , 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) =   14     , 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     =  2.564 ,
 r2     =  2.885   , r3     =  3.525  , r4    =  3.846 , 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) =   14     , 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     =  4.988 ,
 r2     =  5.611   , r3     =  6.858  , r4    =  7.482 , 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) =   17     , iat(2) =   16    , 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     =  3.216 ,
 r2     =  3.618   , r3     =  4.422  , r4    =  4.824 , 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) =   14     , 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     =  2.782 ,
 r2     =  3.129   , r3     =  3.825  , r4    =  4.172 , 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) =   27     , iat(2) =   26    , 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     =  3.672 ,
 r2     =  4.131   , r3     =  5.049  , r4    =  5.508 , 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) =    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     =  3.374 ,
 r2     =  3.796   , r3     =  4.640  , r4    =  5.062 , 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) =    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     =  3.997 ,
 r2     =  4.496   , r3     =  5.496  , r4    =  5.995 , 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) =    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     =  2.243 ,
 r2     =  2.524   , r3     =  3.084  , r4    =  3.365 , 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) =    2     , iat(2) =    2    , 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     =  1.946 ,
 r2     =  2.190   , r3     =  2.676  , r4    =  2.920 , 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) =    2     , 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     =  2.412 ,
 r2     =  2.714   , r3     =  3.317  , r4    =  3.618 , 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) =   13     , iat(2) =   12    , 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     =  3.608 ,
 r2     =  4.059   , r3     =  4.960  , r4    =  5.411 , 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) =   21     , iat(2) =   22    , 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     =  2.805 ,
 r2     =  3.155   , r3     =  3.857  , r4    =  4.207 , 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) =   10     , iat(2) =   11    , 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     =  3.011 ,
 r2     =  3.388   , r3     =  4.140  , r4    =  4.517 , 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) =   15     , iat(2) =   15    , 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     =  3.162 ,
 r2     =  3.557   , r3     =  4.347  , r4    =  4.742 , 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) =   28     , iat(2) =   28    , 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     =  2.454 ,
 r2     =  2.760   , r3     =  3.374  , r4    =  3.680 , 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) =    2    , 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     =  2.906 ,
 r2     =  3.270   , r3     =  3.996  , r4    =  4.360 , 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) =   24     , iat(2) =   25    , 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     =  2.708 ,
 r2     =  3.046   , r3     =  3.724  , r4    =  4.062 , 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) =   16     , iat(2) =   16    , 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     =  2.371 ,
 r2     =  2.668   , r3     =  3.260  , r4    =  3.557 , 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) =   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     =  2.016 ,
 r2     =  2.268   , r3     =  2.772  , r4    =  3.024 , 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) =    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     =  2.333 ,
 r2     =  2.624   , r3     =  3.208  , r4    =  3.499 , 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) =   13     , iat(2) =   13    , 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     =  1.972 ,
 r2     =  2.218   , r3     =  2.711  , r4    =  2.958 , 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) =   18     , iat(2) =   18    , 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     =  1.971 ,
 r2     =  2.218   , r3     =  2.710  , r4    =  2.957 , 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) =   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     =  2.035 ,
 r2     =  2.290   , r3     =  2.798  , r4    =  3.053 , 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) =    8     , iat(2) =    8    , 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     =  2.051 ,
 r2     =  2.308   , r3     =  2.820  , r4    =  3.077 , 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) =    7     , iat(2) =    7    , 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     =  2.935 ,
 r2     =  3.302   , r3     =  4.036  , r4    =  4.403 , 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) =   27     , iat(2) =   27    , 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     =  2.122 ,
 r2     =  2.387   , r3     =  2.917  , r4    =  3.182 , 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) =   15     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2''2', atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.286 ,
 r2     =  2.571   , r3     =  3.143  , r4    =  3.428 , 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) =   23     , iat(2) =   23    , 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     =  1.960 ,
 r2     =  2.205   , r3     =  2.695  , r4    =  2.940 , 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) =   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     =  1.954 ,
 r2     =  2.198   , r3     =  2.686  , r4    =  2.930 , 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) =   21     , iat(2) =   21    , 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     =  1.916 ,
 r2     =  2.155   , r3     =  2.635  , r4    =  2.874 , 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) =   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     =  2.042 ,
 r2     =  2.298   , r3     =  2.808  , r4    =  3.064 , 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) =   24     , iat(2) =   24    , 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     =  1.883 ,
 r2     =  2.119   , r3     =  2.589  , r4    =  2.825 , 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) =   15     , iat(2) =   15    , 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     =  2.140 ,
 r2     =  2.408   , r3     =  2.942  , r4    =  3.210 , 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) =   25     , iat(2) =   25    , 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     =  2.025 ,
 r2     =  2.278   , r3     =  2.784  , r4    =  3.037 , 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) =   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     =  2.230 ,
 r2     =  2.509   , r3     =  3.067  , r4    =  3.346 , 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) =    1    , 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     =  2.143   , r3     =  2.619  , r4    =  2.857 , 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) =   28     , iat(2) =   28    , 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     =  1.969 ,
 r2     =  2.215   , r3     =  2.707  , r4    =  2.953 , 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) =   19     , 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     =  2.172 ,
 r2     =  2.444   , r3     =  2.986  , r4    =  3.258 , 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) =   19     , iat(2) =   19    , 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     =  2.010 ,
 r2     =  2.261   , r3     =  2.763  , r4    =  3.014 , 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) =   13     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2''2', atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.535 ,
 r2     =  2.852   , r3     =  3.486  , r4    =  3.803 , 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) =   18     , iat(2) =   18    , 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     =  2.019 ,
 r2     =  2.272   , r3     =  2.776  , r4    =  3.029 , 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) =   25     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2''2', atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.188 ,
 r2     =  2.461   , r3     =  3.008  , r4    =  3.282 , 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) =   27     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2''1', atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.518 ,
 r2     =  2.832   , r3     =  3.462  , r4    =  3.776 , 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) =    7     , iat(2) =    7    , 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     =  2.084 ,
 r2     =  2.345   , r3     =  2.865  , r4    =  3.126 , 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) =    7     , iat(2) =    7    , 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     =  2.056 ,
 r2     =  2.313   , r3     =  2.827  , r4    =  3.084 , 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) =   27     , iat(2) =   27    , 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     =  2.114 ,
 r2     =  2.378   , r3     =  2.906  , r4    =  3.170 , 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) =   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     =  2.142 ,
 r2     =  2.410   , r3     =  2.946  , r4    =  3.214 , 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) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2''1', atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.195 ,
 r2     =  3.595   , r3     =  4.393  , r4    =  4.793 , 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) =    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     =  2.023 ,
 r2     =  2.276   , r3     =  2.782  , r4    =  3.035 , 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) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2''1', atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.062 ,
 r2     =  3.444   , r3     =  4.210  , r4    =  4.592 , 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) =   16     , 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     =  1.977 ,
 r2     =  2.224   , r3     =  2.718  , r4    =  2.965 , 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) =    2    , 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     =  3.697 ,
 r2     =  4.159   , r3     =  5.083  , r4    =  5.545 , 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) =   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     =  1.916 ,
 r2     =  2.155   , r3     =  2.635  , r4    =  2.874 , 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) =    9     , iat(2) =    9    , 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     =  2.057 ,
 r2     =  2.314   , r3     =  2.828  , r4    =  3.085 , 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) =   24     , iat(2) =   24    , 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     =  3.039 ,
 r2     =  3.419   , r3     =  4.179  , r4    =  4.559 , 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) =   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     =  2.307 ,
 r2     =  2.596   , r3     =  3.172  , r4    =  3.461 , 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) =   26     , iat(2) =   26    , 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     =  1.739 ,
 r2     =  1.957   , r3     =  2.391  , r4    =  2.609 , 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) =   17     , 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     =  3.443 ,
 r2     =  3.874   , r3     =  4.734  , r4    =  5.165 , 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) =   22     , 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     =  3.353 ,
 r2     =  3.772   , r3     =  4.610  , r4    =  5.029 , 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) =   25     , iat(2) =   25    , 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     =  2.262 ,
 r2     =  2.544   , r3     =  3.110  , r4    =  3.392 , 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) =    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     =  2.542 ,
 r2     =  2.860   , r3     =  3.496  , r4    =  3.814 , 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) =   25     , iat(2) =   25    , 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     =  1.990 ,
 r2     =  2.239   , r3     =  2.737  , r4    =  2.986 , 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) =   22     , iat(2) =   22    , 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     =  2.416 ,
 r2     =  2.718   , r3     =  3.322  , r4    =  3.624 , 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) =   24     , iat(2) =   24    , 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     =  5.320 ,
 r2     =  5.985   , r3     =  7.315  , r4    =  7.980 , 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) =   12     , 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     =  4.722 ,
 r2     =  5.313   , r3     =  6.493  , r4    =  7.084 , 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) =    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     =  2.121 ,
 r2     =  2.386   , r3     =  2.916  , r4    =  3.181 , 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) =    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     =  2.004 ,
 r2     =  2.255   , r3     =  2.756  , r4    =  3.006 , 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) =   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     =  3.013 ,
 r2     =  3.390   , r3     =  4.143  , r4    =  4.520 , 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) =   28     , iat(2) =   28    , 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     =  1.990 ,
 r2     =  2.239   , r3     =  2.737  , r4    =  2.986 , 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) =   28     , iat(2) =   28    , 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     =  2.348 ,
 r2     =  2.641   , r3     =  3.228  , r4    =  3.522 , 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) =    8     , iat(2) =    8    , 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     =  2.522 ,
 r2     =  2.838   , r3     =  3.468  , r4    =  3.784 , 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) =   14     , iat(2) =   14    , 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     =  2.474 ,
 r2     =  2.784   , r3     =  3.402  , r4    =  3.712 , 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) =   14     , iat(2) =   14    , 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     =  2.019 ,
 r2     =  2.272   , r3     =  2.776  , r4    =  3.029 , 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) =    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     =  2.583 ,
 r2     =  2.906   , r3     =  3.552  , r4    =  3.875 , 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) =    2     , iat(2) =    2    , 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     =  3.568 ,
 r2     =  4.014   , r3     =  4.906  , r4    =  5.352 , 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) =   20     , iat(2) =   20    , 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     =  2.627 ,
 r2     =  2.956   , r3     =  3.612  , r4    =  3.941 , 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) =   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     =  3.179 ,
 r2     =  3.577   , r3     =  4.371  , r4    =  4.769 , 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) =   13     , iat(2) =   13    , 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     =  2.421 ,
 r2     =  2.723   , r3     =  3.329  , r4    =  3.631 , 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) =    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     =  2.617 ,
 r2     =  2.944   , r3     =  3.598  , r4    =  3.925 , 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) =    7     , iat(2) =    7    , 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     =  2.857 ,
 r2     =  3.214   , r3     =  3.928  , r4    =  4.285 , 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) =   18     , iat(2) =   18    , 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     =  2.821 ,
 r2     =  3.173   , r3     =  3.879  , r4    =  4.231 , 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) =   28     , iat(2) =   27    , 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     =  2.745 ,
 r2     =  3.088   , r3     =  3.774  , r4    =  4.117 , 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) =   13     , iat(2) =   17    , 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     =  3.459 ,
 r2     =  3.892   , r3     =  4.756  , r4    =  5.189 , 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) =   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     =  2.789 ,
 r2     =  3.137   , r3     =  3.835  , r4    =  4.183 , 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) =    8     , 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     =  3.130 ,
 r2     =  3.521   , r3     =  4.303  , r4    =  4.694 , 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) =    9     , iat(2) =    9    , 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     =  2.478 ,
 r2     =  2.788   , r3     =  3.408  , r4    =  3.718 , 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) =    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     =  3.082 ,
 r2     =  3.467   , r3     =  4.237  , r4    =  4.622 , 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) =   20     , 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     =  4.246 ,
 r2     =  4.777   , r3     =  5.839  , r4    =  6.370 , 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) =    4     , iat(2) =    4    , 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     =  3.005 ,
 r2     =  3.380   , r3     =  4.132  , r4    =  4.507 , 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) =    5     , iat(2) =    4    , 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     =  2.633 ,
 r2     =  2.962   , r3     =  3.620  , r4    =  3.949 , 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) =   28     , iat(2) =   27    , 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     =  2.521 ,
 r2     =  2.836   , r3     =  3.466  , r4    =  3.781 , 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) =    9     , iat(2) =    8    , 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     =  2.655 ,
 r2     =  2.987   , r3     =  3.651  , r4    =  3.983 , 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) =    9     , iat(2) =    9    , 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     =  2.924 ,
 r2     =  3.290   , r3     =  4.021  , r4    =  4.386 , 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) =    9     , iat(2) =    9    , 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     =  4.760 ,
 r2     =  5.354   , r3     =  6.544  , r4    =  7.139 , 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) =    9     , iat(2) =    9    , 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     =  2.097 ,
 r2     =  2.359   , r3     =  2.884  , r4    =  3.146 , 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) =    9     , iat(2) =    8    , 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     =  3.196 ,
 r2     =  3.595   , r3     =  4.394  , r4    =  4.794 , 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) =    9     , iat(2) =    9    , 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     =  4.080 ,
 r2     =  4.590   , r3     =  5.610  , r4    =  6.120 , 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) =    9     , iat(2) =    8    , 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     =  3.208 ,
 r2     =  3.609   , r3     =  4.411  , r4    =  4.812 , 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) =    9     , iat(2) =    8    , 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     =  2.591 ,
 r2     =  2.914   , r3     =  3.562  , r4    =  3.886 , 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) =    9     , iat(2) =    8    , 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     =  2.557 ,
 r2     =  2.877   , r3     =  3.516  , r4    =  3.836 , 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) =   10     , iat(2) =   10    , 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     =  4.863 ,
 r2     =  5.471   , r3     =  6.687  , r4    =  7.294 , 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) =   10     , iat(2) =   10    , 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     =  2.156 ,
 r2     =  2.425   , r3     =  2.964  , r4    =  3.234 , 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) =   10     , iat(2) =    9    , 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     =  2.566 ,
 r2     =  2.886   , r3     =  3.528  , r4    =  3.849 , 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) =   10     , iat(2) =   10    , 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     =  4.247 ,
 r2     =  4.778   , r3     =  5.840  , r4    =  6.371 , 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) =   10     , iat(2) =    9    , 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     =  3.190 ,
 r2     =  3.589   , r3     =  4.387  , r4    =  4.786 , 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) =   10     , iat(2) =   11    , 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     =  3.263 ,
 r2     =  3.671   , r3     =  4.486  , r4    =  4.894 , 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) =   10     , iat(2) =   10    , 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     =  4.038 ,
 r2     =  4.542   , r3     =  5.552  , r4    =  6.056 , 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) =   10     , iat(2) =    9    , 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     =  3.202 ,
 r2     =  3.602   , r3     =  4.403  , r4    =  4.803 , 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) =   10     , iat(2) =    9    , 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     =  2.264 ,
 r2     =  2.548   , r3     =  3.114  , r4    =  3.397 , 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) =   10     , iat(2) =   10    , 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     =  2.724 ,
 r2     =  3.064   , r3     =  3.745  , r4    =  4.086 , 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) =   10     , iat(2) =    9    , 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     =  2.552 ,
 r2     =  2.871   , r3     =  3.509  , r4    =  3.828 , 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) =   16     , iat(2) =   15    , 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     =  3.219 ,
 r2     =  3.621   , r3     =  4.426  , r4    =  4.828 , 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) =   16     , iat(2) =   16    , 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     =  4.700 ,
 r2     =  5.288   , r3     =  6.463  , r4    =  7.051 , 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) =   16     , iat(2) =   16    , 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     =  2.042 ,
 r2     =  2.297   , r3     =  2.807  , r4    =  3.062 , 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) =   16     , iat(2) =   15    , 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     =  3.192 ,
 r2     =  3.591   , r3     =  4.388  , r4    =  4.787 , 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) =   16     , iat(2) =   16    , 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     =  4.343 ,
 r2     =  4.886   , r3     =  5.972  , r4    =  6.515 , 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) =   16     , iat(2) =   15    , 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     =  3.011 ,
 r2     =  3.388   , r3     =  4.141  , r4    =  4.517 , 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) =   16     , iat(2) =   15    , 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     =  2.556 ,
 r2     =  2.875   , r3     =  3.514  , r4    =  3.833 , 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) =   16     , iat(2) =   15    , 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     =  2.573 ,
 r2     =  2.894   , r3     =  3.538  , r4    =  3.859 , 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) =   16     , iat(2) =   16    , 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     =  2.806 ,
 r2     =  3.156   , r3     =  3.858  , r4    =  4.209 , 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) =   21     , iat(2) =   21    , 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     =  2.920 ,
 r2     =  3.285   , r3     =  4.014  , r4    =  4.379 , 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) =   21     , iat(2) =   21    , 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     =  3.956 ,
 r2     =  4.451   , r3     =  5.440  , r4    =  5.935 , 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) =   21     , iat(2) =   20    , 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     =  2.540 ,
 r2     =  2.857   , r3     =  3.492  , r4    =  3.810 , 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) =   21     , iat(2) =   21    , 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     =  4.769 ,
 r2     =  5.365   , r3     =  6.558  , r4    =  7.154 , 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) =   21     , iat(2) =   21    , 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     =  2.184 ,
 r2     =  2.457   , r3     =  3.003  , r4    =  3.276 , 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) =   21     , iat(2) =   20    , 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     =  3.314 ,
 r2     =  3.728   , r3     =  4.556  , r4    =  4.970 , 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) =   21     , iat(2) =   21    , 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     =  4.217 ,
 r2     =  4.744   , r3     =  5.798  , r4    =  6.325 , 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) =   21     , iat(2) =   22    , 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     =  3.387 ,
 r2     =  3.811   , r3     =  4.657  , r4    =  5.081 , 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) =   21     , iat(2) =   20    , 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     =  3.298 ,
 r2     =  3.710   , r3     =  4.535  , r4    =  4.947 , 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) =   21     , iat(2) =   20    , 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     =  2.478 ,
 r2     =  2.788   , r3     =  3.407  , r4    =  3.717 , 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) =   21     , iat(2) =   20    , 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     =  2.702 ,
 r2     =  3.040   , r3     =  3.716  , r4    =  4.053 , 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) =   23     , iat(2) =   24    , 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     =  3.901 ,
 r2     =  4.389   , r3     =  5.364  , r4    =  5.852 , 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) =   23     , iat(2) =   22    , 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     =  2.594 ,
 r2     =  2.918   , r3     =  3.566  , r4    =  3.891 , 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) =   23     , iat(2) =   23    , 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     =  2.076 ,
 r2     =  2.336   , r3     =  2.855  , r4    =  3.114 , 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) =   23     , iat(2) =   23    , 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     =  4.278 ,
 r2     =  4.813   , r3     =  5.882  , r4    =  6.417 , 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) =   23     , iat(2) =   22    , 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     =  3.270 ,
 r2     =  3.679   , r3     =  4.497  , r4    =  4.905 , 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) =   23     , iat(2) =   24    , 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     =  3.176 ,
 r2     =  3.572   , r3     =  4.366  , r4    =  4.763 , 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) =   23     , iat(2) =   22    , 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     =  2.881 ,
 r2     =  3.241   , r3     =  3.962  , r4    =  4.322 , 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) =   23     , iat(2) =   22    , 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     =  3.025 ,
 r2     =  3.404   , r3     =  4.160  , r4    =  4.538 , 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) =   23     , iat(2) =   22    , 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     =  2.376 ,
 r2     =  2.673   , r3     =  3.267  , r4    =  3.564 , 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) =   23     , iat(2) =   23    , 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     =  2.615 ,
 r2     =  2.942   , r3     =  3.596  , r4    =  3.923 , 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) =   23     , iat(2) =   22    , 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     =  2.254 ,
 r2     =  2.536   , r3     =  3.099  , r4    =  3.381 , 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) =   26     , iat(2) =   26    , 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     =  5.375 ,
 r2     =  6.046   , r3     =  7.390  , r4    =  8.062 , 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) =   26     , iat(2) =   26    , 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     =  3.474 ,
 r2     =  3.908   , r3     =  4.777  , r4    =  5.211 , 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) =   26     , iat(2) =   25    , 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     =  2.594 ,
 r2     =  2.918   , r3     =  3.567  , r4    =  3.891 , 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) =   26     , iat(2) =   26    , 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     =  2.055 ,
 r2     =  2.312   , r3     =  2.826  , r4    =  3.083 , 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) =   26     , iat(2) =   25    , 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     =  3.265 ,
 r2     =  3.673   , r3     =  4.489  , r4    =  4.897 , 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) =   26     , iat(2) =   25    , 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     =  2.839 ,
 r2     =  3.194   , r3     =  3.904  , r4    =  4.259 , 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) =   26     , iat(2) =   25    , 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     =  3.143 ,
 r2     =  3.536   , r3     =  4.322  , r4    =  4.715 , 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) =   26     , iat(2) =   25    , 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     =  2.559 ,
 r2     =  2.879   , r3     =  3.519  , r4    =  3.839 , 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) =   26     , iat(2) =   25    , 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     =  2.527 ,
 r2     =  2.842   , r3     =  3.474  , r4    =  3.790 , 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) =   26     , iat(2) =   26    , 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     =  2.651 ,
 r2     =  2.982   , r3     =  3.645  , r4    =  3.976 , 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) = 0 &end 
 SANDER IMINO HBOND CONSTRAINT INPUT FILE for 12mer hotspot interc2 initial sander run 062498 DEV and JRW
    ******** Section Three ******** 


 &rst
 iat(1) =    1     , iat(2) =    28   , 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) =    27   , 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) =    3     , iat(2) =    26   , 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) =    4     , iat(2) =    25   , 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) =    5     , iat(2) =    24   , 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) =    6     , iat(2) =    23   , 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) =    22   , 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) =    8     , iat(2) =    21   , 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) =    9     , iat(2) =    20   , 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) =    10    , 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) =    11    , 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) =    12    , iat(2) =    17   , 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) =    13    , iat(2) =    16   , 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) =    14    , iat(2) =    15   , 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) = 0 &end 



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          1H5*        C   1   4.631 -10.625 -19.316
    2   2H5*    C   1          2H5*        C   1   3.071  -9.840 -18.983
    3    H4*    C   1           H4*        C   1   5.375  -8.616 -20.573
    4    H3*    C   1           H3*        C   1   5.102  -8.716 -17.761
    5    H1*    C   1           H1*        C   1   4.555  -5.871 -20.032
    6   1H4     C   1          H41         C   1  -1.687  -3.504 -19.897
    7   2H4     C   1          H42         C   1  -0.581  -2.327 -20.620
    8    H5     C   1           H5         C   1  -0.843  -5.720 -19.154
    9    H6     C   1           H6         C   1   1.177  -7.095 -18.944
   10    H5T    C   1           H5T        C   1   2.978  -9.600 -21.368
   11   1H2*    C   1          1H2*        C   1   3.150  -7.350 -17.755
   12   2H2*    C   1          2H2*        C   1   4.417  -6.091 -17.618
   13   1H5*    C   2          1H5*        C   2   7.469  -4.911 -19.757
   14   2H5*    C   2          2H5*        C   2   8.941  -4.969 -18.777
   15    H4*    C   2           H4*        C   2   8.569  -2.700 -19.474
   16    H3*    C   2           H3*        C   2   8.978  -3.356 -16.807
   17    H1*    C   2           H1*        C   2   6.499  -0.728 -18.012
   18   1H4     C   2          H41         C   2   0.337  -3.104 -17.033
   19   2H4     C   2          H42         C   2   0.290  -1.397 -17.515
   20    H5     C   2           H5         C   2   2.511  -4.282 -16.837
   21    H6     C   2           H6         C   2   4.945  -3.992 -17.083
   22   1H2*    C   2          1H2*        C   2   6.744  -3.112 -16.131
   23   2H2*    C   2          2H2*        C   2   7.280  -1.425 -15.889
   24   1H5*    A   3          1H5*        A   3   8.734   1.442 -17.553
   25   2H5*    A   3          2H5*        A   3  10.091   2.072 -16.605
   26    H4*    A   3           H4*        A   3   8.273   3.594 -16.351
   27    H3*    A   3           H3*        A   3   9.369   2.326 -14.052
   28    H1*    A   3           H1*        A   3   5.834   3.495 -14.696
   29    H8     A   3           H8         A   3   5.855  -0.408 -14.432
   30   1H6     A   3          H61         A   3  -0.330   0.204 -14.996
   31   2H6     A   3          H62         A   3   1.000  -0.959 -14.839
   32    H2     A   3           H2         A   3   1.415   4.214 -15.052
   33   1H2*    A   3          1H2*        A   3   7.411   1.119 -13.593
   34   2H2*    A   3          2H2*        A   3   6.980   2.638 -12.745
   35   1H5*    G   4          1H5*        G   4   6.851   6.356 -13.905
   36   2H5*    G   4          2H5*        G   4   7.595   7.402 -12.685
   37    H4*    G   4           H4*        G   4   5.209   7.825 -12.811
   38    H3*    G   4           H3*        G   4   6.489   7.251 -10.365
   39    H1*    G   4           H1*        G   4   2.991   6.269 -11.420
   40    H8     G   4           H8         G   4   5.222   3.060 -11.306
   41    H1     G   4           H1         G   4  -1.125   2.081 -11.838
   42   1H2     G   4          H21         G   4  -2.174   4.071 -11.913
   43   2H2     G   4          H22         G   4  -1.179   5.546 -11.913
   44   1H2*    G   4          1H2*        G   4   5.522   5.117 -10.156
   45   2H2*    G   4          2H2*        G   4   4.234   6.077  -9.363
   46   1H5*    G   5          1H5*        G   5   2.042   8.768 -10.597
   47   2H5*    G   5          2H5*        G   5   1.858  10.056  -9.395
   48    H4*    G   5           H4*        G   5  -0.242   8.905  -9.648
   49    H3*    G   5           H3*        G   5   0.972   9.187  -7.113
   50    H1*    G   5           H1*        G   5  -1.164   6.364  -8.378
   51    H8     G   5           H8         G   5   2.499   5.046  -8.107
   52    H1     G   5           H1         G   5  -2.055   0.528  -8.603
   53   1H2     G   5          H21         G   5  -4.068   1.508  -8.655
   54   2H2     G   5          H22         G   5  -4.161   3.284  -8.700
   55   1H2*    G   5          1H2*        G   5   1.487   6.887  -6.947
   56   2H2*    G   5          2H2*        G   5  -0.153   6.862  -6.229
   57   1H5*    A   6          1H5*        A   6  -3.666   8.165  -7.811
   58   2H5*    A   6          2H5*        A   6  -4.424   9.378  -6.769
   59    H4*    A   6           H4*        A   6  -5.968   7.571  -7.106
   60    H3*    A   6           H3*        A   6  -5.339   8.489  -4.573
   61    H1*    A   6           H1*        A   6  -5.603   4.687  -5.391
   62    H8     A   6           H8         A   6  -1.940   6.026  -5.107
   63   1H6     A   6          H61         A   6  -0.457  -0.039  -5.323
   64   2H6     A   6          H62         A   6   0.203   1.597  -5.110
   65    H2     A   6           H2         A   6  -4.798   0.276  -5.623
   66   1H2*    A   6          1H2*        A   6  -3.890   6.757  -3.981
   67   2H2*    A   6          2H2*        A   6  -5.410   5.996  -3.441
   68   1H5*    G   7          1H5*        G   7  -8.333   5.036  -4.811
   69   2H5*    G   7          2H5*        G   7  -9.714   5.248  -3.720
   70    H4*    G   7           H4*        G   7  -9.002   2.933  -3.702
   71    H3*    G   7           H3*        G   7  -9.095   4.468  -1.273
   72    H1*    G   7           H1*        G   7  -7.011   1.525  -2.310
   73    H8     G   7           H8         G   7  -4.585   4.566  -1.866
   74    H1     G   7           H1         G   7  -1.823  -1.240  -2.118
   75   1H2     G   7          H21         G   7  -3.423  -2.809  -2.199
   76   2H2     G   7          H22         G   7  -5.111  -2.299  -2.443
   77   1H2*    G   7          1H2*        G   7  -6.797   4.223  -0.890
   78   2H2*    G   7          2H2*        G   7  -7.326   2.664  -0.184
   79   1H5*    A   8          1H5*        A   8  -9.395  -0.272  -1.649
   80   2H5*    A   8          2H5*        A   8 -10.779  -0.658  -0.615
   81    H4*    A   8           H4*        A   8  -9.369  -2.595  -0.755
   82    H3*    A   8           H3*        A   8 -10.116  -1.500   1.712
   83    H1*    A   8           H1*        A   8  -6.684  -3.018   0.912
   84    H8     A   8           H8         A   8  -6.526   0.884   1.018
   85   1H6     A   8          H61         A   8  -0.355  -0.049   1.129
   86   2H6     A   8          H62         A   8  -1.620   1.190   1.199
   87    H2     A   8           H2         A   8  -2.285  -3.960   0.991
   88   1H2*    A   8          1H2*        A   8  -8.014  -0.592   2.197
   89   2H2*    A   8          2H2*        A   8  -7.764  -2.219   2.894
   90   1H5*    T   9          1H5*        T   9  -7.833  -5.563   1.466
   91   2H5*    T   9          2H5*        T   9  -8.663  -6.722   2.519
   92    H4*    T   9           H4*        T   9  -6.289  -7.215   2.467
   93    H3*    T   9           H3*        T   9  -7.684  -6.734   4.918
   94   1H2*    T   9          1H2*        T   9  -6.451  -4.840   5.451
   95   2H2*    T   9          2H2*        T   9  -5.283  -6.045   6.064
   96    H1*    T   9           H1*        T   9  -4.078  -6.086   3.981
   97    H3     T   9           H3         T   9  -1.268  -2.562   4.397
   98   1H5M    T   9          1H5M        T   9  -6.344  -0.603   4.260
   99   2H5M    T   9          2H5M        T   9  -5.379  -0.077   5.657
  100   3H5M    T   9          3H5M        T   9  -4.926   0.435   4.020
  101    H6     T   9           H6         T   9  -6.075  -2.941   4.285
  102   1H5*    T  10          1H5*        T  10  -3.594  -8.943   4.528
  103   2H5*    T  10          2H5*        T  10  -3.658 -10.389   5.550
  104    H4*    T  10           H4*        T  10  -1.364  -9.575   5.353
  105    H3*    T  10           H3*        T  10  -2.596 -10.123   7.828
  106   1H2*    T  10          1H2*        T  10  -2.752  -7.904   8.503
  107   2H2*    T  10          2H2*        T  10  -1.090  -8.205   9.073
  108    H1*    T  10           H1*        T  10  -0.112  -7.345   7.069
  109    H3     T  10           H3         T  10  -0.122  -2.834   7.472
  110   1H5M    T  10          1H5M        T  10  -4.676  -2.976   8.811
  111   2H5M    T  10          2H5M        T  10  -5.046  -3.261   7.104
  112   3H5M    T  10          3H5M        T  10  -5.215  -4.582   8.282
  113    H6     T  10           H6         T  10  -3.623  -6.152   7.567
  114   1H5*    C  11          1H5*        C  11   1.866  -9.028   7.766
  115   2H5*    C  11          2H5*        C  11   2.801 -10.150   8.771
  116    H4*    C  11           H4*        C  11   3.717  -7.923   9.006
  117    H3*    C  11           H3*        C  11   2.758  -9.382  11.288
  118    H1*    C  11           H1*        C  11   3.014  -5.700  10.596
  119   1H4     C  11          H41         C  11  -3.027  -2.886  11.107
  120   2H4     C  11          H42         C  11  -1.778  -1.637  11.051
  121    H5     C  11           H5         C  11  -2.430  -5.271  10.927
  122    H6     C  11           H6         C  11  -0.548  -6.825  10.695
  123   1H2*    C  11          1H2*        C  11   1.121  -7.803  11.773
  124   2H2*    C  11          2H2*        C  11   2.479  -6.991  12.591
  125   1H5*    C  12          1H5*        C  12   6.053  -6.037  11.307
  126   2H5*    C  12          2H5*        C  12   7.324  -6.541  12.431
  127    H4*    C  12           H4*        C  12   7.222  -4.099  12.216
  128    H3*    C  12           H3*        C  12   7.392  -5.393  14.664
  129    H1*    C  12           H1*        C  12   5.188  -2.368  13.992
  130   1H4     C  12          H41         C  12  -1.174  -4.336  14.410
  131   2H4     C  12          H42         C  12  -1.072  -2.563  14.396
  132    H5     C  12           H5         C  12   0.871  -5.711  14.242
  133    H6     C  12           H6         C  12   3.317  -5.599  14.036
  134   1H2*    C  12          1H2*        C  12   5.111  -5.164  15.217
  135   2H2*    C  12          2H2*        C  12   5.715  -3.647  15.930
  136   1H5*    A  13          1H5*        A  13   8.586  -0.859  13.966
  137   2H5*    A  13          2H5*        A  13  10.110  -0.713  14.860
  138    H4*    A  13           H4*        A  13   9.125   1.485  14.575
  139    H3*    A  13           H3*        A  13   9.956   0.589  17.037
  140    H1*    A  13           H1*        A  13   6.462   2.302  16.615
  141    H8     A  13           H8         A  13   6.347  -1.603  16.946
  142   1H6     A  13          H61         A  13   0.192  -0.666  17.444
  143   2H6     A  13          H62         A  13   1.461  -1.905  17.446
  144    H2     A  13           H2         A  13   2.065   3.215  16.815
  145   1H2*    A  13          1H2*        A  13   7.873  -0.067  17.866
  146   2H2*    A  13          2H2*        A  13   7.824   1.625  18.401
  147   1H5*    C  14          1H5*        C  14   7.914   4.708  17.168
  148   2H5*    C  14          2H5*        C  14   8.734   5.829  18.269
  149    H4*    C  14           H4*        C  14   6.382   6.034  18.699
  150    H3*    C  14           H3*        C  14   7.606   4.186  20.794
  151    H1*    C  14           H1*        C  14   4.089   4.657  19.340
  152   1H4     C  14          H41         C  14   3.571  -1.824  20.500
  153   2H4     C  14          H42         C  14   1.972  -1.046  20.579
  154    H5     C  14           H5         C  14   5.626  -0.441  20.392
  155    H6     C  14           H6         C  14   6.428   1.862  20.051
  156    H3T    C  14           H3T        C  14   8.415   6.316  20.827
  157   1H2*    C  14          1H2*        C  14   5.512   4.158  21.830
  158   2H2*    C  14          2H2*        C  14   5.022   5.716  21.100
  159   1H5*    G  15          1H5*        G  15  -9.158   1.282  23.255
  160   2H5*    G  15          2H5*        G  15  -8.114  -0.088  22.807
  161    H4*    G  15           H4*        G  15  -7.197   2.803  23.172
  162    H3*    G  15           H3*        G  15  -8.390   1.589  20.867
  163    H1*    G  15           H1*        G  15  -4.813   2.579  21.525
  164    H8     G  15           H8         G  15  -4.925  -1.323  21.756
  165    H1     G  15           H1         G  15   0.810   1.253  20.358
  166   1H2     G  15          H21         G  15   0.579   3.482  20.169
  167   2H2     G  15          H22         G  15  -1.044   4.201  20.307
  168    H5T    G  15           H5T        G  15  -6.831   0.597  24.705
  169   1H2*    G  15          1H2*        G  15  -6.483   0.323  20.327
  170   2H2*    G  15          2H2*        G  15  -5.988   1.865  19.553
  171   1H5*    T  16          1H5*        T  16  -5.670   5.516  20.559
  172   2H5*    T  16          2H5*        T  16  -6.690   6.584  19.582
  173    H4*    T  16           H4*        T  16  -4.359   7.174  19.289
  174    H3*    T  16           H3*        T  16  -6.077   6.750  17.144
  175   1H2*    T  16          1H2*        T  16  -5.220   4.646  16.555
  176   2H2*    T  16          2H2*        T  16  -4.120   5.651  15.574
  177    H1*    T  16           H1*        T  16  -2.443   5.689  17.247
  178    H3     T  16           H3         T  16  -0.134   1.803  17.211
  179   1H5M    T  16          1H5M        T  16  -4.314  -0.346  18.578
  180   2H5M    T  16          2H5M        T  16  -5.436   0.578  17.546
  181   3H5M    T  16          3H5M        T  16  -4.269  -0.538  16.816
  182    H6     T  16           H6         T  16  -4.832   2.821  17.630
  183   1H5*    G  17          1H5*        G  17  -1.839   8.031  15.739
  184   2H5*    G  17          2H5*        G  17  -1.944   9.149  14.367
  185    H4*    G  17           H4*        G  17  -0.349   7.439  13.819
  186    H3*    G  17           H3*        G  17  -2.640   7.829  12.156
  187    H1*    G  17           H1*        G  17  -0.641   4.850  12.814
  188    H8     G  17           H8         G  17  -4.193   3.669  13.822
  189    H1     G  17           H1         G  17   0.555  -0.668  14.212
  190   1H2     G  17          H21         G  17   2.523   0.369  13.860
  191   2H2     G  17          H22         G  17   2.523   2.118  13.552
  192   1H2*    G  17          1H2*        G  17  -3.571   5.723  12.804
  193   2H2*    G  17          2H2*        G  17  -2.582   5.228  11.377
  194   1H5*    G  18          1H5*        G  18   1.978   7.325  12.434
  195   2H5*    G  18          2H5*        G  18   2.889   8.544  11.533
  196    H4*    G  18           H4*        G  18   4.298   6.655  11.597
  197    H3*    G  18           H3*        G  18   3.486   7.445   9.063
  198    H1*    G  18           H1*        G  18   3.649   3.773  10.158
  199    H8     G  18           H8         G  18  -0.040   5.066  10.152
  200    H1     G  18           H1         G  18   0.691  -1.294  10.902
  201   1H2     G  18          H21         G  18   2.866  -1.811  10.795
  202   2H2     G  18          H22         G  18   4.046  -0.502  10.579
  203   1H2*    G  18          1H2*        G  18   1.801   5.801   8.838
  204   2H2*    G  18          2H2*        G  18   3.171   4.912   8.122
  205   1H5*    A  19          1H5*        A  19   6.610   3.884   9.651
  206   2H5*    A  19          2H5*        A  19   7.948   4.351   8.591
  207    H4*    A  19           H4*        A  19   7.951   1.958   8.851
  208    H3*    A  19           H3*        A  19   8.027   3.141   6.349
  209    H1*    A  19           H1*        A  19   5.874   0.049   7.133
  210    H8     A  19           H8         A  19   3.723   3.281   6.736
  211   1H6     A  19          H61         A  19  -1.083  -0.607   7.631
  212   2H6     A  19          H62         A  19  -0.638   1.077   7.311
  213    H2     A  19           H2         A  19   2.594  -2.966   7.820
  214   1H2*    A  19          1H2*        A  19   5.758   2.808   5.844
  215   2H2*    A  19          2H2*        A  19   6.419   1.294   5.177
  216   1H5*    A  20          1H5*        A  20   8.305  -1.578   6.737
  217   2H5*    A  20          2H5*        A  20   9.639  -2.084   5.688
  218    H4*    A  20           H4*        A  20   7.989  -3.842   5.771
  219    H3*    A  20           H3*        A  20   8.877  -2.772   3.328
  220    H1*    A  20           H1*        A  20   5.307  -3.927   4.124
  221    H8     A  20           H8         A  20   5.549  -0.052   3.764
  222   1H6     A  20          H61         A  20  -0.653  -0.222   4.287
  223   2H6     A  20          H62         A  20   0.758   0.825   4.029
  224    H2     A  20           H2         A  20   0.821  -4.347   4.566
  225   1H2*    A  20          1H2*        A  20   6.894  -1.645   2.852
  226   2H2*    A  20          2H2*        A  20   6.457  -3.222   2.135
  227   1H5*    T  21          1H5*        T  21   6.149  -6.521   3.485
  228   2H5*    T  21          2H5*        T  21   6.750  -7.753   2.361
  229    H4*    T  21           H4*        T  21   4.320  -7.834   2.471
  230    H3*    T  21           H3*        T  21   5.728  -7.435  -0.012
  231   1H2*    T  21          1H2*        T  21   4.671  -5.442  -0.500
  232   2H2*    T  21          2H2*        T  21   3.320  -6.492  -1.005
  233    H1*    T  21           H1*        T  21   2.275  -6.372   1.152
  234    H3     T  21           H3         T  21  -0.033  -2.474   1.098
  235   1H5M    T  21          1H5M        T  21   3.953   0.028   0.966
  236   2H5M    T  21          2H5M        T  21   5.223  -1.204   0.872
  237   3H5M    T  21          3H5M        T  21   4.365  -0.697  -0.601
  238    H6     T  21           H6         T  21   4.653  -3.525   0.654
  239   1H5*    C  22          1H5*        C  22   1.399  -9.131  -0.081
  240   2H5*    C  22          2H5*        C  22   1.092 -10.204  -1.460
  241    H4*    C  22           H4*        C  22  -0.739  -8.584  -1.133
  242    H3*    C  22           H3*        C  22   0.910  -8.225  -3.636
  243    H1*    C  22           H1*        C  22  -1.407  -6.073  -1.391
  244   1H4     C  22          H41         C  22   2.180  -0.624  -2.589
  245   2H4     C  22          H42         C  22   0.479  -0.216  -2.289
  246    H5     C  22           H5         C  22   2.883  -3.013  -2.677
  247    H6     C  22           H6         C  22   2.060  -5.323  -2.422
  248   1H2*    C  22          1H2*        C  22  -0.164  -6.287  -4.085
  249   2H2*    C  22          2H2*        C  22  -1.742  -6.857  -3.475
  250   1H5*    T  23          1H5*        T  23  -3.552  -8.641  -3.528
  251   2H5*    T  23          2H5*        T  23  -4.158  -9.641  -4.860
  252    H4*    T  23           H4*        T  23  -5.708  -7.796  -4.319
  253    H3*    T  23           H3*        T  23  -4.902  -8.473  -6.903
  254   1H2*    T  23          1H2*        T  23  -3.442  -6.681  -7.205
  255   2H2*    T  23          2H2*        T  23  -4.940  -5.876  -7.739
  256    H1*    T  23           H1*        T  23  -5.344  -4.902  -5.629
  257    H3     T  23           H3         T  23  -2.635  -1.278  -5.368
  258   1H5M    T  23          1H5M        T  23   0.497  -5.631  -6.346
  259   2H5M    T  23          2H5M        T  23   0.959  -4.006  -6.895
  260   3H5M    T  23          3H5M        T  23   1.107  -4.429  -5.184
  261    H6     T  23           H6         T  23  -1.767  -5.990  -5.977
  262   1H5*    C  24          1H5*        C  24  -7.988  -5.036  -6.569
  263   2H5*    C  24          2H5*        C  24  -9.281  -5.225  -7.766
  264    H4*    C  24           H4*        C  24  -8.654  -2.874  -7.539
  265    H3*    C  24           H3*        C  24  -8.685  -4.188 -10.066
  266    H1*    C  24           H1*        C  24  -6.557  -1.381  -8.822
  267   1H4     C  24          H41         C  24  -0.086  -3.032  -9.024
  268   2H4     C  24          H42         C  24  -0.288  -1.305  -8.676
  269    H5     C  24           H5         C  24  -2.076  -4.479  -9.311
  270    H6     C  24           H6         C  24  -4.522  -4.487  -9.321
  271   1H2*    C  24          1H2*        C  24  -6.373  -4.035 -10.346
  272   2H2*    C  24          2H2*        C  24  -6.807  -2.432 -11.002
  273   1H5*    C  25          1H5*        C  25  -8.958   0.642  -9.588
  274   2H5*    C  25          2H5*        C  25 -10.227   1.042 -10.756
  275    H4*    C  25           H4*        C  25  -8.771   2.947 -10.513
  276    H3*    C  25           H3*        C  25  -9.325   1.819 -13.022
  277    H1*    C  25           H1*        C  25  -5.954   3.261 -11.916
  278   1H4     C  25          H41         C  25  -1.732  -1.915 -11.911
  279   2H4     C  25          H42         C  25  -0.828  -0.391 -11.902
  280    H5     C  25           H5         C  25  -4.196  -1.919 -11.908
  281    H6     C  25           H6         C  25  -6.178  -0.453 -11.828
  282   1H2*    C  25          1H2*        C  25  -7.223   0.881 -13.344
  283   2H2*    C  25          2H2*        C  25  -6.859   2.507 -13.982
  284   1H5*    T  26          1H5*        T  26  -7.088   6.021 -12.795
  285   2H5*    T  26          2H5*        T  26  -7.939   7.052 -13.959
  286    H4*    T  26           H4*        T  26  -5.608   7.719 -13.811
  287    H3*    T  26           H3*        T  26  -6.861   7.142 -16.261
  288   1H2*    T  26          1H2*        T  26  -5.722   5.162 -16.665
  289   2H2*    T  26          2H2*        T  26  -4.494   6.255 -17.347
  290    H1*    T  26           H1*        T  26  -3.255   6.351 -15.320
  291    H3     T  26           H3         T  26  -0.770   2.589 -14.971
  292   1H5M    T  26          1H5M        T  26  -4.953   0.107 -14.746
  293   2H5M    T  26          2H5M        T  26  -5.956   1.104 -15.827
  294   3H5M    T  26          3H5M        T  26  -4.621   0.142 -16.487
  295    H6     T  26           H6         T  26  -5.496   3.358 -15.547
  296   1H5*    G  27          1H5*        G  27  -2.590   8.866 -16.507
  297   2H5*    G  27          2H5*        G  27  -2.427  10.031 -17.833
  298    H4*    G  27           H4*        G  27  -0.494   8.594 -17.803
  299    H3*    G  27           H3*        G  27  -2.200   8.645 -20.149
  300    H1*    G  27           H1*        G  27   0.181   6.164 -18.702
  301    H8     G  27           H8         G  27  -3.347   4.456 -18.622
  302    H1     G  27           H1         G  27   1.764   0.575 -18.050
  303   1H2     G  27          H21         G  27   3.638   1.814 -18.115
  304   2H2     G  27          H22         G  27   3.474   3.590 -18.141
  305   1H2*    G  27          1H2*        G  27  -2.554   6.341 -20.049
  306   2H2*    G  27          2H2*        G  27  -0.956   6.276 -20.857
  307   1H5*    G  28          1H5*        G  28   2.475   7.563 -20.046
  308   2H5*    G  28          2H5*        G  28   3.120   8.381 -21.477
  309    H4*    G  28           H4*        G  28   4.490   6.502 -21.259
  310    H3*    G  28           H3*        G  28   2.278   5.726 -23.210
  311    H1*    G  28           H1*        G  28   4.259   3.437 -20.900
  312    H8     G  28           H8         G  28   0.604   4.388 -21.726
  313    H1     G  28           H1         G  28   1.857  -1.894 -21.047
  314   1H2     G  28          H21         G  28   4.073  -2.196 -20.853
  315   2H2     G  28          H22         G  28   5.124  -0.765 -20.822
  316    H3T    G  28           H3T        G  28   3.579   7.466 -23.896
  317   1H2*    G  28          1H2*        G  28   3.586   3.759 -23.603
  318   2H2*    G  28          2H2*        G  28   5.022   4.483 -22.813