$title
dvb_nmr_Single_Point_DFT_B3LYP__GD3BJ__Gas_Phase_Pople_Basis_Sets_STO_3G
$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
c  1-6,11-12,15-16                                                             \
   basis =c STO-3G
h  7-10,13-14,17-20                                                            \
   basis =h STO-3G
$basis    file=basis
$scfmo   file=mos
$scfiterlimit      100
$thize     0.10000000E-04
$thime        5
$scfdamp   start=  0.300  step=  0.050  min=  0.100
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    954 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
$forceapprox    file=forceapprox
$dft
   functional b3-lyp
   gridsize   m3
$scfconv   7
$denconv     0.10000000E-06
$rundimensions
   natoms=20
   nbf(CAO)=60
   nbf(AO)=60
$last SCF energy change = -382.05072
$charge from dscf
         -0.000 (not to be modified here)
$closed shells
 a       1-35                                   ( 2 )
$energy    file=energy
$grad    file=gradient
$last step     mpshift
$orbital_max_rnorm 0.89293386827990E-06
$dipole from dscf
  x     0.00000000000077    y     0.00000000000017    z    -0.00000000000000    a.u.
   | dipole | =    0.0000000000  debye
$nmr dft shielding constants
#   NO. TYPE   MULT.     ISOTROPIC        ANISOTROPIC  dD/dB-CONTRIBUTION
     1   c       1       114.08010430       150.26833980      -143.28335515
     2   c       1       114.08010430       150.26833981      -143.28335515
     3   c       1       117.77362656       142.43855342      -138.97325965
     4   c       1       117.77362656       142.43855341      -138.97325965
     5   c       1       121.23768105       152.30672236      -136.11289456
     6   c       1       121.23768105       152.30672236      -136.11289456
     7   h       1        25.56819914         6.64950966        -7.90355339
     8   h       1        25.56819914         6.64950966        -7.90355339
     9   h       1        25.14833329         7.60691280        -9.73795605
    10   h       1        25.14833329         7.60691280        -9.73795605
    11   c       1       116.07042922       140.34138695      -135.06117693
    12   c       1       116.07042922       140.34138695      -135.06117693
    13   h       1        26.06482666         6.23928500        -4.24607988
    14   h       1        26.06482666         6.23928500        -4.24607988
    15   c       1       128.43328594       146.22306752      -122.52883526
    16   c       1       128.43328594       146.22306752      -122.52883526
    17   h       1        26.78767485         6.64589695        -5.19285583
    18   h       1        26.78767485         6.64589695        -5.19285583
    19   h       1        27.10216126         5.21928428        -0.23559793
    20   h       1        27.10216126         5.21928428        -0.23559793
$end
