&GLOBAL
  PROJECT C6H6
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
      NGRIDS 4
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8
    &END QS

    &ALMO_SCF

      EPS_FILTER                 1.0E-09
      ALMO_ALGORITHM             SKIP
      MO_OVERLAP_INV_ALG         DENSE_CHOLESKY
      DELOCALIZE_METHOD          FULL_SCF
      ALMO_SCF_GUESS             ATOMIC
      XALMO_TRIAL_WF             SIMPLE
      CONSTRUCT_NLMOS            TRUE
      RETURN_ORTHOGONALIZED_MOS  FALSE

      &XALMO_OPTIMIZER_PCG
        MAX_ITER                 50
        EPS_ERROR                1.0E-3
        CONJUGATOR               HESTENES_STIEFEL
        PRECONDITIONER           DEFAULT
        LIN_SEARCH_EPS_ERROR     0.01
        LIN_SEARCH_STEP_SIZE_GUESS 0.2
        MAX_ITER_OUTER_LOOP      2
      &END XALMO_OPTIMIZER_PCG

      &NLMO_OPTIMIZER_PCG
        MAX_ITER                 20000
        EPS_ERROR                0.2
        CONJUGATOR               ZERO
        PRECONDITIONER           DEFAULT
        LIN_SEARCH_EPS_ERROR     0.1
        LIN_SEARCH_STEP_SIZE_GUESS 0.0001
        MAX_ITER_OUTER_LOOP      5
        &PENALTY
          OPERATOR                          PIPEK
          PENALTY_STRENGTH                  0.01
          DETERMINANT_TOLERANCE             1.0E-8
          PENALTY_STRENGTH_DECREASE_FACTOR  2.0
          FINAL_DETERMINANT                 0.5
          !COMPACTIFICATION_FILTER_START     1.0E-3
          VIRTUAL_NLMOS                     FALSE
        &END PENALTY
      &END NLMO_OPTIMIZER_PCG

    &END ALMO_SCF

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 9.0 9.0 5.0
    &END CELL
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
      &GENERATE
        CREATE_MOLECULES TRUE
      &END
    &END
    &COORD
      C 3.5560000000 4.5610000000 0.0000000000
      C 4.5060000000 3.5350000000 0.0000000000
      C 5.8680000000 3.8450000000 0.0000000000
      C 6.2820000000 5.1790000000 0.0000000000
      C 5.3320000000 6.2050000000 0.0000000000
      C 3.9700000000 5.8950000000 0.0000000000
      H 2.5000000000 4.3210000000 0.0000000000
      H 4.1850000000 2.5000000000 0.0000000000
      H 6.6040000000 3.0490000000 0.0000000000
      H 7.3390000000 5.4190000000 0.0000000000
      H 5.6530000000 7.2400000000 0.0000000000
      H 3.2340000000 6.6910000000 0.0000000000
    &END COORD
    &KIND C
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
