$tmpdir /tmp/56815.1.default
$ladung  1
$title
$operating system unix
$symmetry c2v
$redundant    file=coord
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
$atoms
cl 1                                                                           \
   basis =cl def2-QZVPP                                                        \
   jbas  =cl def2-QZVPP
au 2,5                                                                         \
   basis =au def2-QZVPP                                                        \
   ecp   =au def2-ecp                                                          \
   jbas  =au def2-QZVPP
n  3-4,6-7                                                                     \
   basis =n def2-QZVPP                                                         \
   jbas  =n def2-QZVPP
$basis    file=basis
$ecp    file=basis
$rundimensions
   dim(fock,dens)=186132
   natoms=7
   nshell=134
   nbf(CAO)=606
   dim(trafo[SAO<-->AO/CAO])=1639
   rhfshells=1
   nbf(AO)=474
$scfmo   file=mos
$scfiterlimit       60
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    500 MiB  per_core
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$ricore     2000
$rij
$jbas    file=auxbasis
$dft
   functional b-p
   gridsize   m4
$scfconv   6
$scfdamp   start=0.700  step=0.050  min=0.050
$disp3 bj
$last SCF energy change = -.50013682E-07
$charge from ridft
          1.000 (not to be modified here)
$dipole from force
  x     0.00000000000000    y     0.00000000000000    z    -0.31148810330795    a.u.
   | dipole | =    0.7917297707  debye
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$dipgrad    file=dipgrad
$hessian (projected)    file=hessian
$vibrational normal modes    file=vib_normal_modes
$vibrational reduced masses
  71.8141413879  31.2520859374  47.0138606931  83.9444522632  18.9677147214
  32.4457988606  24.7891375352  21.1915167626  22.0332388198  25.3487002656
  25.2676489004  18.6911196523  15.9859679989  14.4349636988  14.7061341498
  21.4691215244  25.2375956511  17.1661552653  17.6519128454  14.0069264571
  14.0069238864
$nvibro       21
$vibrational spectrum    file=vibspectrum
$closed shells
 a1      1-17                                   ( 2 )
 a2      1-4                                    ( 2 )
 b1      1-14                                   ( 2 )
 b2      1-6                                    ( 2 )
$scfinstab dynpol nm
   1064.000000000000
$denconv 1d-7
$last step     intense
$orbital_max_rnorm 0.57953924777416E-03
$subenergy  Etot         E1                  Ej                Ex                 Ec                 En                 Disp
-951.0821039338    -2366.668629039     1008.434556026    -77.94849974351    -3.504187992799     488.6218868731    -.1723005775534E-01
$polgrad
# cartesian derivatives of electronic polarizability
    xx component
  0.00000000000000D+00  0.00000000000000D+00  0.62735260314962D+01
  -.51940653977048D+01  0.00000000000000D+00  -.99138387718820D+00
  -.29883073277872D+02  0.00000000000000D+00  -.25014013019061D+02
  0.36552982767958D+02  0.00000000000000D+00  0.22865612505714D+02
  0.51940653977048D+01  0.00000000000000D+00  -.99138387718820D+00
  0.29883073277872D+02  0.00000000000000D+00  -.25014013019061D+02
  -.36552982767958D+02  0.00000000000000D+00  0.22865612505714D+02
    yy component
  0.00000000000000D+00  0.00000000000000D+00  -.18801878848000D+01
  0.10535198177527D+01  0.00000000000000D+00  -.90550712844076D-01
  0.44531437004988D+00  0.00000000000000D+00  0.36285453239549D+00
  0.83690876279481D+00  0.00000000000000D+00  0.66791956496881D+00
  -.10535198177527D+01  0.00000000000000D+00  -.90550712844076D-01
  -.44531437004989D+00  0.00000000000000D+00  0.36285453239549D+00
  -.83690876279481D+00  0.00000000000000D+00  0.66791956496881D+00
    zz component
  0.00000000000000D+00  0.00000000000000D+00  -.10903820629266D+02
  0.35553389036411D+01  0.00000000000000D+00  0.14079487255559D+01
  -.11142689132186D+02  0.00000000000000D+00  -.10544433930741D+02
  0.98112393777943D+01  0.00000000000000D+00  0.14586583353177D+02
  -.35553389036411D+01  0.00000000000000D+00  0.14079487255559D+01
  0.11142689132186D+02  0.00000000000000D+00  -.10544433930741D+02
  -.98112393777943D+01  0.00000000000000D+00  0.14586583353177D+02
    xy component
  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
  0.00000000000000D+00  0.40111473259193D+01  0.00000000000000D+00
  0.00000000000000D+00  -.10667013980638D+01  0.00000000000000D+00
  0.00000000000000D+00  0.50990587391317D+01  0.00000000000000D+00
  0.00000000000000D+00  -.40111473259193D+01  0.00000000000000D+00
  0.00000000000000D+00  0.10667013980638D+01  0.00000000000000D+00
  0.00000000000000D+00  -.50990587391317D+01  0.00000000000000D+00
    xz component
  0.26923723442116D+01  0.00000000000000D+00  0.00000000000000D+00
  0.18149026569494D+00  0.00000000000000D+00  0.52058107278556D+01
  -.20060924222243D+02  0.00000000000000D+00  -.18264750632252D+02
  0.18533124215844D+02  0.00000000000000D+00  0.18282546050471D+02
  0.18149026569494D+00  0.00000000000000D+00  -.52058107278556D+01
  -.20060924222243D+02  0.00000000000000D+00  0.18264750632252D+02
  0.18533124215844D+02  0.00000000000000D+00  -.18282546050471D+02
    yz component
  0.00000000000000D+00  -.42971382037096D+01  0.00000000000000D+00
  0.00000000000000D+00  -.45740007528277D+00  0.00000000000000D+00
  0.00000000000000D+00  -.58441397215683D+00  0.00000000000000D+00
  0.00000000000000D+00  0.31904355487100D+01  0.00000000000000D+00
  0.00000000000000D+00  -.45740007528277D+00  0.00000000000000D+00
  0.00000000000000D+00  -.58441397215683D+00  0.00000000000000D+00
  0.00000000000000D+00  0.31904355487100D+01  0.00000000000000D+00
$raman spectrum
# mode symmetry wave  selection  derivative of  derivative of     raman
#              number   rule       isotropic   polarizability   scattering
#                               polarizability   anisotropy   cross sections
#             cm**(-1)                a.u.          a.u.        bohr**2/sr
#                                                            T,T        II,II
    1            0.00    -         0.000000     0.000000 0.00000D+00 0.00000D+00
    2            0.00    -         0.000000     0.000000 0.00000D+00 0.00000D+00
    3            0.00    -         0.000000     0.000000 0.00000D+00 0.00000D+00
    4            0.00    -         0.000000     0.000000 0.00000D+00 0.00000D+00
    5            0.00    -         0.000000     0.000000 0.00000D+00 0.00000D+00
    6            0.00    -         0.000000     0.000000 0.00000D+00 0.00000D+00
    7    a1     17.76   YES        0.003486     0.048912 0.16005D-12 0.11355D-12
    8    a2     63.42   YES        0.000000     0.045587 0.11252D-13 0.84389D-14
    9    b1     64.64   YES        0.000000     0.007413 0.28703D-15 0.21527D-15
   10    a1     70.16   YES        0.002108     0.058666 0.15642D-13 0.11563D-13
   11    b2     91.46   YES        0.000000     0.007814 0.16734D-15 0.12551D-15
   12    a1    288.99   YES        0.006718     0.001111 0.19227D-15 0.34963D-18
   13    b1    295.89   YES        0.000000     0.023503 0.20099D-15 0.15075D-15
   14    a2    307.85   YES        0.000000     0.050457 0.87032D-15 0.65274D-15
   15    b2    310.48   YES        0.000000     0.032772 0.36227D-15 0.27171D-15
   16    a1    333.17   YES       -0.012149     0.062669 0.16887D-14 0.89013D-15
   17    b1    333.34   YES        0.000000     0.027100 0.22175D-15 0.16632D-15
   18    a1    373.70   YES       -0.013964     0.036762 0.89820D-15 0.25680D-15
   19    b1    374.00   YES        0.000000     0.003836 0.37240D-17 0.27930D-17
   20    b1   2302.08   YES        0.000000     0.575274 0.43463D-14 0.32597D-14
   21    a1   2303.93   YES       -0.238371     0.443274 0.10955D-13 0.19318D-14
#  the polarizability anisotropy is commonly referred to as GAMMA, and
#  is defined as GAMMA**2 = sum(i<j) of ((aii-ajj)**2+6*aij**2)/2.
#  the (differential) raman scattering cross sections refer to T= 298.15K
#  and to exciting radiation of   9398.50cm**(-1) in vacuum.
#  the scattering angle is 90 deg.
#  T,T: electric field vectors polarized orthogonal to scattering plane.
#  II,II: electric field vectors polarized parallel to scattering plane.
#  corrections for accidental or systematic degeneracies have not been applied.
#  absolute raman scattering cross sections in liquids usually are larger
#  than in vacuum by a factor of about 4 due to local field effects.
#  classic references are: D.A.Long, Raman Spectroscopy, McGraw-Hill 1977;
#  H.W.Schroetter and H.W.Kloeckner, Topics in Current Physics Vol.11 (1979).
$end
