$title
$operating system unix
$symmetry c1
$redundant    file=coord
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
$atoms
nd 1-4                                                                         \
   basis =nd def2-TZVP                                                         \
   ecp   =nd def2-ecp                                                          \
   jbas  =nd def2-TZVP
p  5-11,154-158                                                                \
   basis =p def2-SV(P)                                                         \
   jbas  =p def2-SV(P)
c  12-18,26-32,55-61,159-160,162,174-176,181,183-184,189-191,196,198-199,207,  \
   211,215,219,223,227,231,235,239,243,247,251,255,259,263,267,271,275,279,283 \
   287,291,295,299,303,307,311,315,319,323,327,331,335,339,344,349             \
   basis =c def2-SV(P)                                                         \
   jbas  =c def2-SV(P)
h  19-25,33-54,62-65,74-97,105-123,132-153,161,163-165,167-173,177-180,182,    \
   185-188,192-195,197,200-206,208-210,212-214,216-218,220-222,224-226,228-230 \
   232-234,236-238,240-242,244-246,248-250,252-254,256-258,260-262,264-266,    \
   268-270,272-274,276-278,280-282,284-286,288-290,292-294,296-298,300-302,    \
   304-306,308-310,312-314,316-318,320-322,324-326,328-330,332-334,336-338,    \
   340-343,345-348,350-352                                                     \
   basis =h def2-SV(P)                                                         \
   jbas  =h def2-SV(P)
b  66-73,98-104,124-131,166                                                    \
   basis =b def2-SV(P)                                                         \
   jbas  =b def2-SV(P)
$basis    file=basis
$ecp    file=basis
$newecp
$rundimensions
   dim(fock,dens)=3416406
   natoms=352
   nshell=1260
   nbf(CAO)=2612
   dim(trafo[SAO<-->AO/CAO])=3016
   rhfshells=2
   nbf(AO)=2412
$uhfmo_alpha   file=alpha
$uhfmo_beta   file=beta
$uhf
$alpha shells
 a       1-556                                  ( 1 )
$beta shells
 a       1-544                                  ( 1 )
$scfiterlimit       800
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis maxiter=4
$maxcor    500 MiB  per_core
$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     1000
$rij
$jbas    file=auxbasis
$dft
   functional tpss
   gridsize   m4
$scfconv   7
$scfdamp   start=4.700  step=0.050  min=0.050
$scforbitalshift  closedshell=.5
$disp3
$actual step      force
$ssquare from ridft
         42.036 (not to be modified here)
$charge from ridft
         -0.000 (not to be modified here)
$dipole from ridft
  x     0.50587402517067    y     0.24352018972094    z    -1.77004851450236    a.u.
   | dipole | =    4.7199448194  debye
$last SCF energy change = -.13430690E-06
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$orbital_max_rnorm 0.77609924216975E-03
$subenergy  Etot         E1                  Ej                Ex                 Ec                 En                 Disp
-9823.912991336    -91012.99084033     43730.08912046    -956.8780850911    -38.60334214285     38454.98723549    -.5170797194786
$restart force
$end