CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?

[J. Ye]

Hi, 

I studied a Ni(OH)2 cluster, basically it is a Ni4 cluster. each Ni bond 
with 4 OH. Then there's two open site on top and bottom of Ni-4OH planar 
(Ni-4OH is square). I put two H2O molecule on the top and bottom of Ni (1.9 
angstrom). The H2O move away from Ni (about 3 angstrom) after optimized by 
CP2K (PBE, D3), however, H2O stays at Ni (2.0 angstrom) after optimized by 
Gaussian( M06L). 

Any CP2K expert know the reason about this different results? 

Thanks very much!

&GLOBAL
  PROJECT Ni4_h2o_cluster
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &SUBSYS
    &CELL
      A  40.0000   0.0000   0.0000
      B  0.00000  40.0000  0.0000
      C  0.00000  0.00000  40.0000
      PERIODIC NONE
    &END CELL
     &TOPOLOGY
      COORD_FILE_NAME ./Ni4_h2o_cluster.xyz
      COORD_FILE_FORMAT XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Zr
      BASIS_SET DZVP-MOLOPT-SR-GTH-q12
      POTENTIAL GTH-PBE-q12
    &END KIND
    &KIND Ni
      BASIS_SET DZVP-MOLOPT-SR-GTH-q18
      POTENTIAL GTH-PBE-q18
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/GTH_POTENTIALS
    &QS
      EPS_DEFAULT 1.0E-14
    &END QS
    &MGRID
      CUTOFF 360
      NGRIDS 4
      REL_CUTOFF 60
    &END MGRID
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-07
      MAX_SCF 1000
      &OT TRUE
       PRECONDITIONER FULL_ALL
       MINIMIZER CG
       ENERGY_GAP 0.001
     &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
         &VDW_POTENTIAL
           DISPERSION_FUNCTIONAL PAIR_POTENTIAL
             &PAIR_POTENTIAL
              TYPE DFTD3
              REFERENCE_FUNCTIONAL PBE
              PARAMETER_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/dftd3.dat
              R_CUTOFF 10.0
             &END PAIR_POTENTIAL
          &END VDW_POTENTIAL
    &END XC
  &END DFT
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-04
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-04
    MAX_ITER 2000
    OPTIMIZER BFGS
   &END GEO_OPT
  &PRINT
     &CELL HIGH
     &END CELL
     &STRUCTURE_DATA ON
     &END STRUCTURE_DATA
   &END PRINT
&END MOTION

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