%nprocshared=24
%mem=124GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm
pop=full empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

I5-Cl-t-2

0 3
 C                 -0.84545457   -0.03636364    0.00000000
 C                 -0.40596457   -0.81958064   -1.22449900
 C                  0.29208143    0.04072036    1.00335100
 C                 -1.21171457    1.37612736   -0.44181900
 C                 -1.63124857    1.86954336   -1.67212300
 H                 -1.78851257    1.41081136   -2.63676900
 C                 -1.11160857   -1.69867064   -2.01538400
 H                 -2.10351757   -2.13341564   -1.92069400
 C                  0.41263243   -0.44366664    2.29391400
 H                 -0.26857557   -0.97468964    2.94586500
 N                  1.67146943   -0.08246464    2.68146800
 N                 -1.80314657    3.20116536   -1.45089500
 N                 -0.29892457   -1.92549864   -3.08659000
 N                 -1.14838757    2.42181636    0.43265700
 N                 -1.50056957    3.51761336   -0.17461900
 N                  0.83947143   -1.24394764   -2.98446800
 N                  0.76866443   -0.57419664   -1.86012500
 N                  1.47654243    0.63053036    0.68860500
 N                  2.30798543    0.55619436    1.70462200
 Cu                 2.31955443    0.65838236   -1.24696300
 O                 -1.93974657   -0.77327964    0.52896700
 C                 -2.82226657   -0.03776464    1.38132300
 H                 -3.42039357    0.68673636    0.81224900
 H                 -3.48629857   -0.78174964    1.82596700
 H                 -2.28677757    0.49401836    2.17492800
 C                 -0.63145657   -2.58733864   -4.35550800
 H                  0.32034043   -2.74807664   -4.86641000
 H                 -1.08094057   -3.55365064   -4.12295800
 C                 -2.13157757    4.27894436   -2.39093300
 H                 -3.11957157    4.06809836   -2.80862500
 H                 -2.20294857    5.17698336   -1.77083900
 C                  2.39642543   -0.39243964    3.92092200
 H                  2.83472343    0.54263036    4.28260300
 H                  1.63680043   -0.70444964    4.64579900
 C                 -1.56384857   -1.71516064   -5.17522700
 C                 -1.23526457   -0.37470064   -5.41539200
 C                 -2.74834957   -2.23912164   -5.70195600
 C                 -2.08972157    0.43611536   -6.16574600
 H                 -0.31085357    0.03643936   -5.02013700
 C                 -3.60324557   -1.42763764   -6.46050300
 H                 -3.01210557   -3.27685964   -5.51194100
 C                 -3.27427857   -0.09082364   -6.69416700
 H                 -1.81871057    1.47291736   -6.34435600
 H                 -4.52200357   -1.84505064   -6.86647500
 H                 -3.94026357    0.54168136   -7.27861400
 C                  3.47771843   -1.45323764    3.75039000
 C                  4.47861543   -1.54272564    4.73175100
 C                  3.50860943   -2.33794264    2.66549500
 C                  5.48533643   -2.50804864    4.63518900
 H                  4.47810543   -0.84511464    5.56713900
 C                  4.51374843   -3.30579864    2.57453900
 H                  2.77276143   -2.27518664    1.86985500
 C                  5.50677243   -3.39281664    3.55231500
 H                  6.25489843   -2.56587064    5.40202700
 H                  4.54063443   -3.96312164    1.70741200
 H                  6.29569443   -4.13744264    3.47022100
 C                 -1.11136257    4.47568736   -3.49703900
 C                 -1.54261957    4.76634336   -4.79839100
 C                  0.26230443    4.39807036   -3.22840100
 C                 -0.61128457    4.99448636   -5.82006200
 H                 -2.60884157    4.81688036   -5.01324100
 C                  1.19229443    4.62028236   -4.24673800
 H                  0.61562443    4.15993936   -2.22782800
 C                  0.75932543    4.92374336   -5.54538600
 H                 -0.95668157    5.22121636   -6.82613800
 H                  2.25183443    4.55234336   -4.01852500
 H                  1.48536843    5.09847236   -6.33611600
 N                  3.79834343   -0.32596964   -2.09979900
 S                  4.11225443   -1.81612264   -1.55490200
 O                  2.97499843   -2.21734964   -0.69545900
 O                  4.53811143   -2.74940664   -2.62491700
 C                  5.54084743   -1.63711364   -0.46056400
 C                  5.52906743   -0.62221364    0.50575500
 C                  6.59280943   -2.55625164   -0.50860000
 C                  6.57673443   -0.53737964    1.42144700
 H                  4.71021043    0.08969236    0.54213900
 C                  7.63729243   -2.45651664    0.41888500
 H                  6.59298643   -3.33797164   -1.26176300
 C                  7.64016243   -1.45857964    1.40112000
 H                  6.55375343    0.23901736    2.18366700
 H                  8.45433643   -3.17313664    0.38132600
 C                  8.73710243   -1.37531464    2.43459500
 H                  8.33943143   -1.59593164    3.43330600
 H                  9.54436743   -2.08569064    2.22885100
 H                  9.17093143   -0.36851864    2.47608700
 Cl                 3.15203043    2.83173236   -1.34763500
 C                  3.66000743    0.70267136   -4.32466200
 C                  4.57043443    0.18515336   -3.24869500
 H                  5.22902043   -0.60475364   -3.62418900
 H                  3.38081943    1.75167436   -4.25900100
 C                  3.04440943   -0.07277764   -5.32274500
 C                  3.26082343   -1.48216264   -5.40101500
 C                  2.18111843    0.51314636   -6.27913100
 C                  2.64315343   -2.24599864   -6.38167700
 H                  3.88355743   -1.97059464   -4.65664400
 C                  1.56893543   -0.25886664   -7.25576400
 H                  1.98879443    1.57783636   -6.22573700
 C                  1.79305143   -1.64550264   -7.32141900
 H                  2.81780043   -3.32056064   -6.41918200
 H                  0.90057443    0.21404436   -7.97024100
 H                  1.30705143   -2.24550064   -8.08788000
 H                  5.19871443    1.01360836   -2.90277700

-Cu 0
LANL2DZ
****
-N -C -H -O -Cl -S 0
6-31g*
****
-I     0
LANL2DZ
D   1   1.00
      0.2940000              1.0000000
****

-Cu -I 0
LANL2DZ







