&GLOBAL
  PRINT_LEVEL LOW
  PROJECT CH3_stress
  RUN_TYPE CELL_OPT
  &TIMINGS
    THRESHOLD 0.01
  &END TIMINGS
&END GLOBAL

&MOTION
  &CELL_OPT
    MAX_ITER 1
  &END CELL_OPT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    BASIS_SET_FILE_NAME HFX_BASIS
    MULTIPLICITY 2
    POTENTIAL_FILE_NAME POTENTIAL
    UKS
    &MGRID
      CUTOFF 50
      REL_CUTOFF 20
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 100
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &HF
        FRACTION 1.0000000
        &INTERACTION_POTENTIAL
          CUTOFF_RADIUS 1.5
          POTENTIAL_TYPE TRUNCATED
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &SCREENING
          EPS_SCHWARZ 1.0E-4
          EPS_SCHWARZ_FORCES 1.0E-4
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
      &END HF
      &WF_CORRELATION
        MEMORY 500.0
        NUMBER_PROC 1
        &CANONICAL_GRADIENTS
          EPS_CANONICAL 0.1
          FREE_HFX_BUFFER .TRUE.
        &END CANONICAL_GRADIENTS
        &INTEGRALS
          &WFC_GPW
            CUTOFF 20
            REL_CUTOFF 6
          &END WFC_GPW
        &END INTEGRALS
        &RI_MP2
          BLOCK_SIZE 1
        &END RI_MP2
      &END WF_CORRELATION
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES
    &END FORCES
    &STRESS_TENSOR
      COMPONENTS
    &END STRESS_TENSOR
  &END PRINT
  &SUBSYS
    &CELL
      ABC [angstrom] 7.0 7.0 7.0
    &END CELL
    &COORD
      C     0.000     0.000     0.300
      H     0.000     1.173     0.000
      H     0.929    -0.536     0.000
      H    -0.929    -0.536     0.000
    &END COORD
    &KIND H
      BASIS_SET SZV-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q1
    &END KIND
    &KIND C
      BASIS_SET SZV-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q4
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &VELOCITY
      -3.2622994705992867E-05    7.7514555791024684E-05    3.9686497130956002E-05
      -2.5559027122990370E-04   -9.2228252501752594E-04    4.5286618039725633E-04
      1.6657210614800535E-04   -8.4758917186367037E-04   -2.2362984387179316E-03
      0.0                       0.0                       0.0
    &END VELOCITY
  &END SUBSYS
&END FORCE_EVAL
