%nprocshared=12
%mem=24GB
#p b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full
empiricaldispersion=gd3 gfinput gfprint  scf=(maxcyc=400,xqc)

I5-+-s

1 1
 C                  0.19090900    0.03636400    0.00000000
 C                  0.29005700   -0.88081000   -1.20430500
 C                  1.36143800   -0.25286300    0.92839600
 C                  0.25076900    1.45884400   -0.55259200
 C                 -0.75355600    2.38295600   -0.74666500
 H                 -1.80261200    2.39278700   -0.49966600
 C                 -0.61088500   -1.76271400   -1.75476100
 H                 -1.60242800   -2.07624300   -1.47050600
 C                  1.42597600   -1.03406600    2.06274400
 H                  0.68208700   -1.58654700    2.61452700
 N                  2.73094300   -0.98645800    2.43037400
 N                 -0.15542700    3.40875600   -1.40099400
 N                  0.02240500   -2.22430800   -2.86423800
 N                  1.37912100    1.97617700   -1.12041500
 N                  1.13308500    3.16099400   -1.62875200
 N                  1.23503100   -1.65789800   -3.00388900
 N                  1.39756700   -0.84518700   -1.99283300
 N                  2.61916300    0.19177600    0.66975500
 N                  3.44860000   -0.24165300    1.58473800
 Cu                 3.11661300    0.91810200   -1.30329100
 O                 -1.04186400   -0.25452800    0.61849900
 C                 -1.40177600    0.51397200    1.77871800
 H                 -2.10059600    1.31279000    1.51033100
 H                 -1.89741600   -0.17278300    2.47009300
 H                 -0.53134300    0.95327100    2.27581100
 C                 -0.50580600   -3.08365400   -3.92177000
 H                  0.36562600   -3.42329900   -4.48907700
 H                 -0.96603300   -3.95718800   -3.45343700
 C                 -0.78823500    4.60306800   -1.98850100
 H                 -1.66213300    4.82421200   -1.37240300
 H                 -0.07147800    5.42005800   -1.89063900
 C                  3.38082100   -1.63206200    3.57727100
 H                  3.71903700   -0.84511400    4.25718100
 H                  2.59556500   -2.19828000    4.08643600
 C                 -1.49555800   -2.35880600   -4.81752700
 C                 -1.37155900   -0.98781800   -5.07633600
 C                 -2.52930100   -3.08029100   -5.42622200
 C                 -2.26720000   -0.34942600   -5.93687700
 H                 -0.57386800   -0.41692500   -4.61198400
 C                 -3.42163900   -2.44265600   -6.29186600
 H                 -2.63563000   -4.14349900   -5.22327000
 C                 -3.29342300   -1.07478500   -6.54861400
 H                 -2.16197100    0.71553800   -6.12555400
 H                 -4.22006500   -3.01328800   -6.75864400
 H                 -3.99023100   -0.57744900   -7.21809900
 C                  4.53612100   -2.53020100    3.17584200
 C                  5.59127500   -2.71328100    4.07830000
 C                  4.56180500   -3.19738300    1.94589500
 C                  6.65466700   -3.56111700    3.75975100
 H                  5.58383800   -2.18699800    5.03009700
 C                  5.63170900   -4.03433900    1.62336700
 H                  3.77849200   -3.03261600    1.21462400
 C                  6.67773600   -4.22344600    2.52927800
 H                  7.46966900   -3.69170900    4.46674800
 H                  5.65203200   -4.52325800    0.65360800
 H                  7.51385000   -4.86810600    2.27233900
 C                 -1.16360300    4.35634100   -3.43464700
 C                 -2.31431600    3.62063400   -3.74678700
 C                 -0.34293400    4.82316100   -4.46842700
 C                 -2.64248300    3.35623500   -5.07734500
 H                 -2.95441800    3.25584800   -2.94699600
 C                 -0.67206000    4.56147000   -5.80131600
 H                  0.55069800    5.39422800   -4.22963800
 C                 -1.82124000    3.82680200   -6.10747600
 H                 -3.53843700    2.78772500   -5.31021600
 H                 -0.03160800    4.93001800   -6.59773000
 H                 -2.07873600    3.62514400   -7.14369000
 N                  4.98347300    0.49045200   -1.56801300
 S                  5.40893600   -1.12118900   -1.63964500
 O                  4.34997000   -1.90817100   -0.98359000
 O                  5.84278100   -1.52375200   -2.99886200
 C                  6.86157500   -1.16475000   -0.58817200
 C                  6.74005200   -0.76818100    0.74932100
 C                  8.06972900   -1.64255900   -1.09261500
 C                  7.84903000   -0.86186400    1.58186800
 H                  5.78835400   -0.41406500    1.12919600
 C                  9.17153200   -1.73398600   -0.23775600
 H                  8.14400800   -1.94500200   -2.13163600
 C                  9.07863000   -1.35221300    1.10637100
 H                  7.75799900   -0.56857000    2.62444800
 H                 10.11425800   -2.11362500   -0.62319900
 C                 10.25456500   -1.47836600    2.04224500
 H                 10.02813300   -2.17994700    2.85555700
 H                 11.14846300   -1.83862800    1.52328700
 H                 10.49592700   -0.51533300    2.50925200
 C                  3.96267400    1.78077400   -3.10855400
 C                  5.35201700    1.34291800   -2.71552700
 H                  5.87784700    0.81125600   -3.51225300
 H                  3.65344200    2.77125500   -2.77257500
 C                  3.20047600    1.21021900   -4.19247000
 C                  3.59150900    0.02884600   -4.86873900
 C                  2.02784300    1.88412800   -4.61958900
 C                  2.84786500   -0.43714700   -5.94577000
 H                  4.45355700   -0.53181500   -4.52537900
 C                  1.29648800    1.41434300   -5.70133500
 H                  1.71045500    2.77963400   -4.09565500
 C                  1.70274300    0.25026300   -6.36648900
 H                  3.15157700   -1.34722600   -6.45458900
 H                  0.40856400    1.94892800   -6.02374500
 H                  1.11954100   -0.12614000   -7.20188500
 H                  5.96577700    2.18547500   -2.38341200

-Cu 0
S   1   1.00
      8.1760000              1.0000000
S   1   1.00
      2.5680000              1.0000000
S   1   1.00
      0.9587000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     25.6300000              1.0000000
P   1   1.00
      3.1660000              1.0000000
P   1   1.00
      1.0230000              1.0000000
P   1   1.00
      0.0860000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     41.3400000              0.0465424
     11.4200000              0.2227824
      3.8390000              0.4539059
D   1   1.00
      1.2300000              1.0000000
D   1   1.00
      0.3102000              1.0000000
****
-N -C -H -O -Cl -S 0
6-311++g**
****

-Cu 0
U-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-ul potential
  4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-ul potential
  4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036





