WARNING duplicate non firstlevel section QM_KIND
        having keywords, mixing new/old input?
WARNING duplicate non firstlevel section LINK
        having keywords, mixing new/old input?
WARNING duplicate non firstlevel section MM_KIND
        having keywords, mixing new/old input?

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 100
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      parm_file_name ../Fist/sample_pot/butane.pot
      parmtype CHM
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .44
        GMAX 24
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    &CELL
      ABC 12.0 12.0 12.0
    &END CELL
    ECOUPL GAUSS
    &LINK
      ALPHA 1.50
      LINK_TYPE IMOMM
      MM_INDEX 1
      QM_INDEX 5
    &END LINK
    &LINK
      ALPHA 1.50
      LINK_TYPE IMOMM
      MM_INDEX 11
      QM_INDEX 8
    &END LINK
    &MM_KIND CTL3
      RADIUS 0.78
    &END MM_KIND
    &MM_KIND HAL3
      RADIUS 0.78
    &END MM_KIND
    &QM_KIND C
      MM_INDEX 5 8
    &END QM_KIND
    &QM_KIND H
      MM_INDEX 6 7 9 10
    &END QM_KIND
  # 
  # QM_KINDS
  # 
  # 
  # MM_KINDS
  # 
  # 
  # LINKS
  # 
  # 
  &END QMMM
  &SUBSYS
    &CELL
      ABC 25.0 25.0 25.0
    &END CELL
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND C
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
    &TOPOLOGY
      CHARGE_BETA
      COORD_FILE_NAME ../Fist/sample_pdb/butane.pdb
      COORDINATE pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL MEDIUM

  PROJECT butane
  RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
  &GEO_OPT
    MAX_ITER 500
    OPTIMIZER BFGS
  &END GEO_OPT
&END MOTION
