%VERSION  VERSION_STAMP = V0001.000  DATE = 01/12/17  15:34:19                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
cumene                                                                          
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      21       4      12       9      25      11      41      13       0       0
     104       1       9      11      13       5       8       6       4       0
       0       0       0       0       0       0       0       0      21       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
C1  C2  C3  C4  C5  C6  C7  C8  C9  H1  H2  H3  H4  H5  H6  H7  H8  H9  H10 H11 
H12 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
 -1.60174017E+00 -4.81068720E-01 -1.60174017E+00 -1.31018337E+00 -2.32698771E+00
 -2.35249893E+00 -2.43996597E+00 -2.35249893E+00 -2.32698771E+00  6.65113950E-01
  6.65113950E-01  6.65113950E-01  9.16581690E-01  6.65113950E-01  6.65113950E-01
  6.65113950E-01  2.40169914E+00  2.35796562E+00  2.36525454E+00  2.35796562E+00
  2.40169914E+00
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       6       6       6       6       6       6       6       6       6       1
       1       1       1       1       1       1       1       1       1       1
       1
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01
  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00
  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       1       1       2       2       2       2       2       2       3
       3       3       3       3       3       3       4       4       4       4
       4
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
      12      15      10      16       9       7       7       5       5       3
       2       1       3       2       1       1       1       1       1       1
       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7       2       3       5       8       4       5
       6       9       7       8       9      10
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
MOL 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  3.03100000E+02  3.37300000E+02  3.23500000E+02  4.78400000E+02  3.44300000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.53500000E+00  1.09200000E+00  1.51300000E+00  1.38700000E+00  1.08700000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  6.32100000E+01  6.32500000E+01  4.63700000E+01  6.38400000E+01  4.69600000E+01
  6.71800000E+01  4.84600000E+01  3.94300000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  1.93085858E+00  1.95634040E+00  1.92073567E+00  2.10539158E+00  1.92248100E+00
  2.09387240E+00  2.09457053E+00  1.89106506E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  1.60000000E-01  0.00000000E+00  3.62500000E+00  1.55555556E-01  1.50000000E-01
  1.10000000E+00
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  3.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
  3.14159400E+00
%FLAG SCEE_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 
  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
  0.00000000E+00
%FLAG SCNB_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
  0.00000000E+00
%FLAG SOLTY                                                                     
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  1.04308023E+06  9.24822270E+05  8.19971662E+05  9.71708117E+04  8.61541883E+04
  7.51607703E+03  8.59947003E+04  7.62451550E+04  6.55825601E+03  5.71629601E+03
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  6.75612247E+02  5.99015525E+02  5.31102864E+02  1.26919150E+02  1.12529845E+02
  2.17257828E+01  1.18043746E+02  1.04660679E+02  2.00642027E+01  1.85196588E+01
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
       0      27       2       0      30       2       0      33       2       3
      36       2       6      39       2       6      42       2       6      45
       2      12      48       5      15      51       5      18      54       5
      21      57       5      24      60       5
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0       3       1       3       6       1       3       9       3       9
      24       4       9      12       4      12      15       4      15      18
       4      18      21       4      21      24       4
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
       0       3      36       3       3       0      27       3       3       0
      30       3       3       0      33       3       3       6      39       3
       3       6      42       3       3       6      45       3       6       3
      36       3       9       3      36       5       9      24      60       7
       9      12      48       7      12      15      51       7      15      12
      48       7      15      18      54       7      18      15      51       7
      18      21      57       7      21      18      54       7      21      24
      60       7      24      21      57       7      27       0      30       8
      27       0      33       8      30       0      33       8      39       6
      42       8      39       6      45       8      42       6      45       8
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
       0       3       6       1       0       3       9       2       3       9
      24       4       3       9      12       4       6       3       9       2
       9      24      21       6       9      12      15       6      12       9
      24       6      12      15      18       6      15      18      21       6
      18      21      24       6
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0       3       6      39       1       0       3       6      42       1
       0       3       6      45       1       3       9      24      60       3
       3       9      12      48       3      27       0       3       6       1
      30       0       3       6       1      33       0       3       6       1
      27       0       3       9       4      30       0       3       9       4
      33       0       3       9       4       9       3       6      39       4
       9       3       6      42       4       9       3       6      45       4
       9      24      21      57       3       9      12      15      51       3
      12       9       3      36       2      12       9      24      60       3
      12      15      18      54       3      15      18      21      57       3
      18      15      12      48       3      18      21      24      60       3
      21      18      15      51       3      24       9       3      36       2
      24       9      12      48       3      24      21      18      54       3
      27       0       3      36       5      30       0       3      36       5
      33       0       3      36       5      36       3       6      39       5
      36       3       6      42       5      36       3       6      45       5
      48      12      15      51       3      51      15      18      54       3
      54      18      21      57       3      57      21      24      60       3
       9      15     -12     -48       6      12      18     -15     -51       6
      15      21     -18     -54       6      18      24     -21     -57       6
       9      21     -24     -60       6
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
       0       3       9      24       2       0       3       9      12       2
       3       9      24      21       3       3       9      12      15       3
       6       3       9      24       2       6       3       9      12       2
       9      24      21      18       3       9      12     -15      18       3
      12       9      24      21       3      12      15     -18      21       3
      15      12       9      24       3      15      18     -21      24       3
      12      24      -9      -3       6
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       9      10      11      12      13      14
      15      16       3       4       5       6       8       9      10      11
      12      13      14      15      16      17      21       4       5       9
      10      11      12      13      14      15      16       5       6       7
       8       9      10      11      12      13      14      15      16      17
      18      20      21       6       7       8       9      13      17      18
      19      21       7       8       9      17      18      19      20       8
       9      17      18      19      20      21       9      18      19      20
      21      13      17      19      20      21      11      12      13      12
      13      13      14      15      16      15      16      16       0      18
      19      20      21       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
c3  c3  c3  ca  ca  ca  ca  ca  ca  hc  hc  hc  hc  hc  hc  hc  ha  ha  ha  ha  
ha  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
BLA 
%FLAG JOIN_ARRAY                                                                
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0
%FLAG IROTAT                                                                    
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00
  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.70000000E+00  1.30000000E+00
  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  1.30000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01
%FLAG IPOL                                                                      
%FORMAT(1I8)                                                                    
       0
