$statistics  off
$servernosleep
$dft
functional b-p
gridsize m3
$ridft
$ricore     0
$operating system unix
$path
$title
H2O SVP
$symmetry c2v
$coord
     .00000000000000       .00000000000000       .14294985375128      o
    1.53208888623796       .00000000000000      1.42852507312436      h
   -1.53208888623796       .00000000000000      1.42852507312436      h
$intdef
# definitions of internal coordinates
   1 k  1.0000000000000 stre    1    2           val=   2.00000
   2 k  1.0000000000000 bend    2    3    1      val= 100.00000
$atoms
o  1                                                                           \
   jbas=o SVP                                                                  \
   basis =o SVP
h  2-3                                                                         \
   jbas=h SVP                                                                  \
   basis =h SVP
$pople   AO
$basis
*
o SVP
# o     (7s4p1d) / [3s2p1d]     {511/31/1}
*
   5  s
  2266.1767785     -.53431809926E-02
  340.87010191     -.39890039230E-01
  77.363135167     -.17853911985
  21.479644940     -.46427684959
  6.6589433124     -.44309745172
   1  s
  .80975975668      1.0000000000
   1  s
  .25530772234      1.0000000000
   3  p
  17.721504317      .43394573193E-01
  3.8635505440      .23094120765
  1.0480920883      .51375311064
   1  p
  .27641544411      1.0000000000
   1  d
  1.2000000000      1.0000000000
*
h SVP
# h     (4s1p) / [2s1p]     {31/1}
*
   3  s
  13.010701000      .19682158000E-01
  1.9622572000      .13796524000
  .44453796000      .47831935000
   1  s
  .12194962000      1.0000000000
   1  p
  .80000000000      1.0000000000
*
$rundimensions
   dim(fock,dens)=352
   natoms=3
   nshell=12
   nbf(CAO)=25
   nbf(AO)=24
   dim(trafo[SAO<-->AO/CAO])=37
   rhfshells=1
$scfmo    expanded   (4d20.14)
# molecular orbitals of project :
#  --->  H2O SVP  <---
     1  a1     eigenvalue=-.20676438908103D+02   nsaos=11
 .98887899463276D+00-.37453765710884D-01 .78383374075231D-02-.36063998088156D-02
-.17278291423849D-02-.76475158469906D-04-.35996530999993D-03 .80678563238291D-02
 .45834069536565D-02-.11583339445187D-02-.10045537232726D-02
     2  a1     eigenvalue=-.12518682950096D+01   nsaos=11
 .29524442864450D+00 .60097291967717D+00 .40415976965230D+00-.16047321162745D-01
-.53201441747974D-02 .27495348290519D-03 .71058236021802D-03 .79587956511939D-01
 .56215407439708D-01 .24015477483810D-02 .15957259720730D-02
     3  a1     eigenvalue=-.64227063669806D+00   nsaos=11
-.35439495899799D-01-.96316014228307D-01-.63732539699023D-01 .64116723592478D+00
 .42920524449509D+00-.18928708221738D-04-.15356012325264D-04 .92070040774455D-01
 .80149740949054D-01-.14528374203275D-03-.62174274127912D-04
     1  b1     eigenvalue=-.68014878476092D+00   nsaos=7
 .54786944777332D+00 .36745918339085D+00 .19485980678384D-03 .22864605556255D+00
 .19499436021744D+00 .20936898110042D-03 .18710276764124D-03
     1  b2     eigenvalue=-.62371203325220D+00   nsaos=4
 .68633775429694D+00 .46016173762780D+00-.43635238332185D-05 .19658510829194D-04
$closed shells
 a1      1-3                                    ( 2 )
 b1      1                                      ( 2 )
 b2      1                                      ( 2 )
$scfiterlimit       20
$scfconv        7
$thize      .10000000E-04
$thime        5
$scfdamp   start= .500  step= .050  min= .100
$scfdump
$scfintunit
 unit=30       size=1        file=twoint
$scfdiis   start=0.5
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-10
   maxiter=25
$optimize
   internal   on
   cartesian  off
   global     off
   basis      off   logarithm
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.1
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$lock off
$jbas
*
o SVP
*
    3  s
     896.103570            .597607497D+00
     269.725232            .153580779D+01
     85.615077            .404702313D+01
     1  s
     28.445035            .349842083D+01
     1  s
     9.806981            -.243874987D-01
    1  s
     3.474722            .321477178D+00
    1  s
     1.251921            .116259870D+01
    1  s
     0.453613            .252683069D+00
    1  p
     .61470886294797      -.855784393D-01
    1  p
     1.4753012710751445   .417999594D-01
    1  p
     3.69562968404323697  -.585510786D-01
    1  d
     7.652672            .882984627D-01
    1  d
     2.217868            .119262449D+00
    1  d
     0.682337            .448738917D-01
    1  f
     2.1917808219178       1.00
*
*
h SVP
*
   3  s
     9.308130            .344661830D-01
     2.306718            .122533796D+00
     0.752012            .182500211D+00
    1  s
     0.273978            .221505479D-01
    1  p
     2.032704             .295136591D-01
    1  p
     0.790252             .327558728D-01
*
$last step     define
$end
