$tmpdir /scratch/NO3_N_3.504770/tmp
$title
$operating system unix
$symmetry c1
$coord    file=coord
$user-defined bonds    file=coord
$atoms
c  1-5,7-11,13-17,24-28,34-37,39-42,50-54,58,61,64,69-70,78-79,86-90,92-96,    \
   98-102,109-113,119-122,124-127,135-139,143,146,149,158-159,162-163,174-176, \
   178-181,185,187,204-207,209,212-213,216                                     \
   basis =c def2-SVP                                                           \
   jbas  =c def2-SVP
n  6,12,38,43,73-77,91,97,123,128,154-155,177,184,186,203                      \
   basis =n def2-SVP                                                           \
   jbas  =n def2-SVP
h  18-23,29-33,44-49,55-57,59-60,62-63,65-68,71-72,80-85,103-108,114-118,      \
   129-134,140-142,144-145,147-148,150-153,156-157,160-161,164-173,189-199,208 \
   210-211,214-215,217-231                                                     \
   basis =h def2-SVP                                                           \
   jbas  =h def2-SVP
o  182-183,188,200-202                                                         \
   basis =o def2-SVP                                                           \
   jbas  =o def2-SVP
$basis    file=basis
$rundimensions
   dim(fock,dens)=2824389
   natoms=231
   nshell=1059
   nbf(CAO)=2375
   nbf(AO)=2253
   dim(trafo[SAO<-->AO/CAO])=2619
   rhfshells=1
$scfmo   file=mos
$closed shells
 a       1-436                                  ( 2 )
$scfiterlimit       30
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor      500
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$optimize
   internal   off
   cartesian  on
   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=0.3
   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
$lock off
$dft
   functional b-p
   gridsize   m3
$scfconv   6
$scfdamp   start=0.700  step=0.050  min=0.050
$ricore      500
$rij
$jbas    file=auxbasis
$disp3 bj
$marij
$last step     ridft
$last SCF energy change = -.64824144E-06
$charge from ridft
         -0.000 (not to be modified here)
$dipole from ridft
  x     0.03952433542395    y    14.08188242488359    z     0.55262777635471    a.u.
   | dipole | =   35.8205376980  debye
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$orbital_max_rnorm 0.12057294099208E-03
$subenergy  Etot         E1                  Ej                Ex                 Ec                 En                 Disp
-5250.680657310    -66346.96099406     32164.33788418     0.000000000000     0.000000000000     29681.64561682    -.7142891911726
$end