*
*  Optimize all parameters for H, C, N, O, F, Cl, Br, and I, and all intermolecular interactions, using the method PM6-ORG
*  
*
*     Keywords used
*
* SET:        Define the sets of files that contains lists of compounds to be used.
* REF:        Define all the folders that contain reference data for systems defined by SET. 
*
set="Clashes.txt"; &
    "Specific properties.txt"; &
    "repulsive interactions.txt"; &
    "All intermolecular interaction sets.txt"; &
    "Core.txt" &
ref= &
  "../Data Repulsive interactions"; &
  "../Data Clashes"; &
  "../Data Specific properties"; &
  "../Data Normal"; &
  "../Data Intermolecular interactions for PARAM" &
*
*  Use the published PM6-ORG method as the starting point.
*  If the objective is to improve the accuracy, and an improvement has been
*  made, use that improved parameter set by adding the keyword: external=PM6-ORG.rp
*
   PM6-ORG cycles=1000   nolim   noscale  
*
* Parameter    Element     
*
     PAR16  
     PAR17  
     PAR18  
     PAR19  
     PAR11  
     PAR12  
     PAR13  
     PAR14  
     PAR15 
     PAR38       
     PAR39      
     PAR40     
     PAR35    
     PAR36   
     PAR37  
     PAR3               
     PAR4              
     PAR5             
     PAR20           
     PAR21          
     PAR22         
     PAR26        
     PAR27       
     PAR28 
     PAR32
     PAR33
     PAR34
     PAR44
     PAR45
     PAR46     
     PAR23     
     PAR24    
     PAR25
     PAR41
     PAR42
     PAR43  
     PAR7   
     PAR8          
     PAR9         
     USS          H 
     ZS           H 
     BETAS        H 
     GSS          H 
     FN11         H 
     FN21         H 
     FN31         H 
     ALPB_H       H 
     XFAC_H       H 
     ALPB_C       H 
     XFAC_C       H 
     ALPB_N       H 
     XFAC_N       H 
     ALPB_O       H 
     XFAC_O       H 
     ALPB_F       H 
     XFAC_F       H 
     ALPB_P       H 
     XFAC_P       H 
     ALPB_S       H 
     XFAC_S       H 
     ALPB_Cl      H 
     XFAC_Cl      H 
     ALPB_Fe      H 
     XFAC_Fe      H 
     ALPB_Br      H 
     XFAC_Br      H 
     ALPB_I       H 
     XFAC_I       H 
     USS          C 
     UPP          C 
     ZS           C 
     ZP           C 
     BETAS        C 
     BETAP        C 
     GSS          C 
     GSP          C 
     GPP          C 
     GP2          C 
     HSP          C 
     FN11         C 
     FN21         C 
     FN31         C 
     ALPB_C       C 
     XFAC_C       C 
     ALPB_N       C 
     XFAC_N       C 
     ALPB_O       C 
     XFAC_O       C 
     ALPB_F       C 
     XFAC_F       C 
     ALPB_P       C 
     XFAC_P       C 
     ALPB_S       C 
     XFAC_S       C 
     ALPB_Cl      C 
     XFAC_Cl      C 
     ALPB_Fe      C 
     XFAC_Fe      C 
     ALPB_Br      C 
     XFAC_Br      C 
     ALPB_I       C 
     XFAC_I       C 
     USS          N 
     UPP          N 
     ZS           N 
     ZP           N 
     BETAS        N 
     BETAP        N 
     GSS          N 
     GSP          N 
     GPP          N 
     GP2          N 
     HSP          N 
     FN11         N 
     FN21         N 
     FN31         N 
     ALPB_N       N 
     XFAC_N       N 
     ALPB_O       N 
     XFAC_O       N 
     ALPB_F       N 
     XFAC_F       N 
     ALPB_P       N 
     XFAC_P       N 
     ALPB_S       N 
     XFAC_S       N 
     ALPB_Cl      N 
     XFAC_Cl      N 
     ALPB_Fe      N 
     XFAC_Fe      N 
     ALPB_Br      N 
     XFAC_Br      N 
     ALPB_I       N 
     XFAC_I       N 
     USS          O 
     UPP          O 
     ZS           O 
     ZP           O 
     BETAS        O 
     BETAP        O 
     GSS          O 
     GSP          O 
     GPP          O 
     GP2          O 
     HSP          O 
     FN11         O 
     FN21         O 
     FN31         O 
     ALPB_O       O 
     XFAC_O       O 
     ALPB_F       O 
     XFAC_F       O 
     ALPB_P       O 
     XFAC_P       O 
     ALPB_S       O 
     XFAC_S       O 
     ALPB_Cl      O 
     XFAC_Cl      O 
     ALPB_Fe      O 
     XFAC_Fe      O 
     ALPB_Br      O 
     XFAC_Br      O   
     ALPB_I       O   
     XFAC_I       O   
     USS          F   
     UPP          F   
     ZS           F   
     ZP           F   
     BETAS        F   
     BETAP        F   
     GSS          F   
     GSP          F   
     GPP          F   
     GP2          F   
     HSP          F   
     FN11         F   
     FN21         F   
     FN31         F   
     ALPB_F       F   
     XFAC_F       F   
     ALPB_P       F   
     XFAC_P       F   
     ALPB_S       F   
     XFAC_S       F   
     ALPB_Cl      F   
     XFAC_Cl      F   
     ALPB_Br      F   
     XFAC_Br      F   
     ALPB_I       F   
     XFAC_I       F   
     USS         Cl   
     UPP         Cl   
     UDD         Cl   
     ZSN         Cl   
     ZPN         Cl   
     ZDN         Cl   
     ZS          Cl   
     ZP          Cl   
     ZD          Cl   
     BETAS       Cl   
     BETAP       Cl   
     BETAD       Cl   
     GSS         Cl   
     GSP         Cl   
     GPP         Cl   
     GP2         Cl   
     HSP         Cl   
     FN11        Cl   
     FN21        Cl   
     FN31        Cl   
     ALPB_P      Cl   
     XFAC_P      Cl   
     ALPB_S      Cl   
     XFAC_S      Cl   
     ALPB_Cl     Cl   
     XFAC_Cl     Cl   
     ALPB_Br     Cl   
     XFAC_Br     Cl   
     ALPB_I      Cl   
     XFAC_I      Cl   
     USS         Br   
     UPP         Br   
     UDD         Br   
     ZSN         Br   
     ZPN         Br   
     ZDN         Br   
     ZS          Br   
     ZP          Br   
     ZD          Br   
     BETAS       Br   
     BETAP       Br   
     BETAD       Br   
     GSS         Br   
     GSP         Br   
     GPP         Br   
     GP2         Br   
     HSP         Br   
     FN11        Br   
     FN21        Br   
     FN31        Br   
     ALPB_P      Br   
     XFAC_P      Br   
     ALPB_S      Br   
     XFAC_S      Br   
     ALPB_Br     Br   
     XFAC_Br     Br   
     USS          I   
     UPP          I   
     UDD          I   
     ZSN          I   
     ZPN          I   
     ZDN          I   
     ZS           I   
     ZP           I   
     ZD           I   
     BETAS        I   
     BETAP        I   
     BETAD        I   
     GSS          I   
     GSP          I   
     GPP          I   
     GP2          I   
     HSP          I   
     FN11         I   
     FN21         I   
     FN31         I   
     ALPB_P       I   
     XFAC_P       I   
     ALPB_S       I   
     XFAC_S       I   
     ALPB_Br      I   1.0 3
     XFAC_Br      I   0.4 2
     ALPB_I       I   
     XFAC_I       I   
     USS          S   
     UPP          S   
     UDD          S   
     ZSN          S   
     ZPN          S   
     ZDN          S   
     ZS           S   
     ZP           S   
     ZD           S   
     BETAS        S   
     BETAP        S   
     BETAD        S   
     GSS          S   
     GSP          S   
     GPP          S   
     GP2          S   
     HSP          S   
     FN11         S   
     FN21         S   
     FN31         S   
     ALPB_P       S   
     XFAC_P       S   
     ALPB_S       S   
     XFAC_S       S   
     USS          P   
     UPP          P   
     UDD          P   
     ZSN          P   
     ZPN          P   
     ZDN          P   
     ZS           P   
     ZP           P   
     ZD           P   
     BETAS        P   
     BETAP        P   
     BETAD        P   
     GSS          P   
     GSP          P   
     GPP          P   
     GP2          P   
     HSP          P   
     FN11         P   
     FN21         P   
     FN31         P   
     ALPB_P       P   
     XFAC_P       P   
end
