PM6 - MTD - Matrix diagonalization failed

[Francesco]

I'm sorry, I wrongly though sending all the input could be more
"wasting time"...

Here the input
&EXT_RESTART
   RESTART_FILE_NAME cp2k-1.restart
&END EXT_RESTART
&MOTION
  &MD
    COMVEL_TOL 1E-08
    ANGVEL_ZERO T
    ENSEMBLE NVT
    STEPS 100000
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &THERMOSTAT
       TYPE NOSE
       REGION GLOBAL
       &NOSE
         LENGTH 4
         TIMECON 10
       &END NOSE
    &END THERMOSTAT
  &END MD
  &FREE_ENERGY
    METHOD METADYN
    &METADYN
      DO_HILLS T
      LAGRANGE T
      WW 0.002
      TEMPERATURE 300.0
      NT_HILLS 150
      &METAVAR
        MASS 10.0
        WIDTH 0.15
        LAMBDA 0.3
        COLVAR 1
      &END METAVAR
      &METAVAR
        MASS 10.0
        WIDTH 0.15
        LAMBDA 0.3
        COLVAR 2
      &END METAVAR
      &PRINT
        &COLVAR
          FILENAME =colvar
        &END COLVAR
      &END PRINT
    &END METADYN
  &END FREE_ENERGY
  &PRINT
    &TRAJECTORY
      &EACH
        MD 20
      &END EACH
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 20
      &END EACH
    &END VELOCITIES
    &RESTART
      &EACH
        MD 200
      &END EACH
    &END RESTART
  &END PRINT
  &GEO_OPT
  &END GEO_OPT
&END MOTION
&FORCE_EVAL
  METHOD QS
  &DFT
     &POISSON
       POISSON_SOLVER WAVELET
       PERIODIC NONE
     &END POISSON
    &QS
      METHOD PM6
      &SE
        ANALYTICAL_GRADIENTS F
        STO_NG 6
      &END SE
    &END QS
    &SCF
      SCF_GUESS MOPAC
      EPS_SCF 1.0E-06
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
  &END DFT
  &SUBSYS
    &TOPOLOGY
       CENTER_COORDINATES T
    &END TOPOLOGY
    &CELL
      ABC 26.0 26.0 26.0
      PERIODIC NONE
    &END CELL
    &COORD
    &END COORD
    &VELOCITY
    &END VELOCITY
    &COLVAR
      &DISTANCE
         ATOMS 27 26
      &END DISTANCE
    &END COLVAR
    &COLVAR
      &DISTANCE
         ATOMS 27 28
      &END DISTANCE
    &END COLVAR
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT_NAME cp2k
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL


The starting geometry is below, but clearly this input takes the
geometry into the restart

  C     -3.904899    -0.845867    -0.830939
  C     -3.115406    -0.890307     0.340835
  C     -3.599451    -0.396334     1.574198
  C     -4.887541     0.183271     1.591096
  C     -5.680774     0.296956     0.432897
  C     -5.169421    -0.219199    -0.765951
  N     -1.846646    -1.569609     0.286082
  C     -0.611450    -1.029407     0.125897
  N      0.335642    -1.985359     0.351002
  C     -0.276835    -3.263182     0.758183
  C     -1.773350    -2.980331     0.698344
  Ru    -0.339300     0.882278    -0.430166
  Cl    -0.282438    -0.254470    -2.628559
  C      1.776854    -1.939823     0.269209
  C      2.412861    -2.373622    -0.928990
  C      3.820023    -2.491550    -0.925595
  C      4.589296    -2.256854     0.224169
  C      3.917252    -1.869031     1.397277
  C      2.521229    -1.720698     1.456678
  C      1.629186    -2.691156    -2.186777
  C      6.096313    -2.431016     0.215235
  C      1.859430    -1.404193     2.775865
  C     -2.777112    -0.420383     2.831776
  C     -7.031509     0.964005     0.485639
  C     -3.454780    -1.508923    -2.106033
  C      1.120594     2.015943    -1.309491
  C     -0.116796     2.948894    -1.432620
  C     -1.489295     2.182081    -1.404068
  C      2.290728     2.468518    -0.512745
  C      3.449983     1.654335    -0.519204
  C      4.609490     2.043789     0.167814
  C      4.641980     3.255113     0.872610
  C      3.509486     4.084132     0.872232
  C      2.348172     3.700326     0.179906
  Cl    -0.517640     1.922871     1.679461
  H      1.413717     1.582114    -2.293686
  H      3.433486     0.701297    -1.068882
  H      5.508413     1.395315     0.136859
  H      5.543403     3.551922     1.418539
  H      3.529550     5.046502     1.410689
  H      1.489871     4.379851     0.167420
  H     -2.307121    -3.614375    -0.029110
  H      0.046893    -4.066343     0.075271
  H     -2.273125     2.696615    -0.823622
  H     -1.821294     1.827685    -2.396489
  H     -0.080799     3.467930    -2.414564
  H     -0.102597     3.703587    -0.626201
  H      4.325133    -2.804227    -1.857099
  H      4.497666    -1.714829     2.329436
  H     -5.272016     0.571138     2.545068
  H     -5.771895    -0.146649    -1.689732
  H     -2.308490    -1.408118     3.020504
  H     -1.953357     0.319217     2.766190
  H     -3.405589    -0.167401     3.713717
  H     -7.639595     0.722379    -0.408070
  H     -7.597934     0.653831     1.384041
  H     -6.930373     2.075036     0.533473
  H     -4.020510    -1.114678    -2.969242
  H     -2.373731    -1.364006    -2.302804
  H     -3.653448    -2.595613    -2.061599
  H      1.252096    -2.268281     3.137155
  H      2.615839    -1.182339     3.556384
  H      1.188145    -0.532863     2.710485
  H      0.997535    -1.831859    -2.492754
  H      2.305975    -2.949553    -3.015588
  H      0.940929    -3.553412    -2.045529
  H      6.622210    -1.481323     0.447628
  H      6.421685    -3.163141     0.980358
  H      6.463369    -2.784327    -0.765285
  H     -2.274158    -3.108035     1.673925
  H      0.072158    -3.534256     1.770801