! easymecp: with_freq=yes
%nprocshared=12
%mem=24GB
%chk=MECP-I5-Cl-{1,3}.chk
#p force guess(read) scrf=(smd,solvent=dichloromethane) nosymm pop=full gfinput gfprint UB3LYP/genecp EmpiricalDispersion=GD3 scf=(maxcyc=400,xqc)

MECP in intermediate with Cl

0 {1,3}
 C                 -1.68072000    1.55904000    0.07308700
 C                 -1.26550000    0.86121500   -1.20458700
 C                 -0.52152300    1.64788400    1.04847900
 C                 -2.19403400    2.93080500   -0.31561700
 C                 -2.80697100    3.29789000   -1.49833000
 H                 -3.01360000    2.76510900   -2.41241700
 C                 -1.88799800   -0.16420200   -1.87521100
 H                 -2.75588100   -0.76041000   -1.64803100
 C                 -0.41315300    1.15701000    2.33109000
 H                 -1.09090200    0.61618300    2.97161400
 N                  0.84066000    1.49879200    2.72016100
 N                 -3.10600900    4.60268100   -1.32970300
 N                 -1.16409400   -0.31295800   -3.01519900
 N                 -2.16188300    4.01753000    0.50541700
 N                 -2.71141000    5.03245100   -0.11010100
 N                 -0.16110300    0.56272100   -3.07458000
 N                 -0.22392100    1.27528700   -1.97882900
 N                  0.66321700    2.23603400    0.73324400
 N                  1.49140800    2.14401400    1.74263300
 Cu                 1.36087800    2.48106300   -1.39306900
 O                 -2.69741100    0.71836400    0.63047700
 C                 -3.62715800    1.34717300    1.51551700
 H                 -4.34893000    1.96552200    0.96800300
 H                 -4.15672400    0.53125300    2.01407700
 H                 -3.13013300    1.96910500    2.26854400
 C                 -1.46597500   -1.14348200   -4.18282400
 H                 -0.53049800   -1.21424200   -4.74384500
 H                 -1.73400000   -2.13997600   -3.82525900
 C                 -3.79924500    5.50936600   -2.25098000
 H                 -4.87455800    5.31901900   -2.17903200
 H                 -3.60814200    6.51573800   -1.86730300
 C                  1.51518100    1.20685600    3.98070000
 H                  2.22711800    2.01943200    4.14548000
 H                  0.75930500    1.26552000    4.76984000
 C                 -2.57452500   -0.53801500   -5.02253000
 C                 -2.57275300    0.83177400   -5.32571600
 C                 -3.59750100   -1.35121500   -5.52194200
 C                 -3.58565800    1.37702600   -6.11535300
 H                 -1.77946900    1.47157700   -4.94922800
 C                 -4.60669800   -0.80527700   -6.32086300
 H                 -3.60429700   -2.41283400   -5.28649200
 C                 -4.60448300    0.55961800   -6.61584400
 H                 -3.57579200    2.43988100   -6.33755900
 H                 -5.39719400   -1.44619000   -6.70300600
 H                 -5.39357000    0.98673300   -7.22899600
 C                  2.22214200   -0.13847200    4.00582600
 C                  3.03580100   -0.43103100    5.10953800
 C                  2.09583500   -1.07969500    2.97984600
 C                  3.71267800   -1.64835500    5.18697200
 H                  3.14343500    0.30098700    5.90745600
 C                  2.77481100   -2.29933100    3.05925400
 H                  1.50623500   -0.86030500    2.09633400
 C                  3.58297400   -2.58914100    4.15879400
 H                  4.34246500   -1.86173500    6.04660500
 H                  2.68267500   -3.01239600    2.24485500
 H                  4.11470800   -3.53519500    4.21384900
 C                 -3.32696600    5.36012500   -3.68195200
 C                 -4.26229200    5.25322900   -4.71670500
 C                 -1.95837200    5.35070700   -3.98698000
 C                 -3.83939000    5.15667200   -6.04588800
 H                 -5.32465800    5.24853700   -4.48395300
 C                 -1.53651100    5.23911500   -5.31226500
 H                 -1.22337500    5.41309200   -3.18859400
 C                 -2.47469200    5.14724600   -6.34631100
 H                 -4.57508700    5.07929300   -6.84208300
 H                 -0.47356600    5.22790500   -5.53629600
 H                 -2.14443600    5.06568600   -7.37851400
 N                  2.84080500    1.19006600   -1.49686500
 S                  2.64608300   -0.39991300   -1.06706500
 O                  1.42979700   -0.49481200   -0.23465500
 O                  2.75107800   -1.32310400   -2.22120300
 C                  4.06648200   -0.70818300   -0.01712700
 C                  4.39003100    0.20698700    0.99163900
 C                  4.78104500   -1.89666300   -0.16417000
 C                  5.44504200   -0.08013200    1.85180600
 H                  3.81157100    1.11662100    1.11079800
 C                  5.82933800   -2.17331900    0.71573700
 H                  4.51719600   -2.59525800   -0.95134300
 C                  6.17642600   -1.27480300    1.73330700
 H                  5.69071200    0.62099300    2.64573400
 H                  6.38133200   -3.10395000    0.61037500
 C                  7.29189400   -1.58219100    2.70239800
 H                  6.90071500   -1.67751800    3.72347600
 H                  7.80212500   -2.51692000    2.44801300
 H                  8.03948800   -0.77913000    2.71784300
 Cl                 0.94696000    4.75032100   -1.66032600
 C                  3.13201000    2.32627600   -3.63311500
 C                  3.79631900    1.44199500   -2.61834600
 H                  4.13731000    0.50402900   -3.06569100
 H                  3.13107500    3.39393600   -3.42469400
 C                  2.34480500    1.86540100   -4.71912700
 C                  2.31268300    0.50198400   -5.13480500
 C                  1.51145200    2.78720000   -5.42249400
 C                  1.50184200    0.09805200   -6.18744700
 H                  2.90169100   -0.23599800   -4.60057800
 C                  0.68298400    2.36449200   -6.45162200
 H                  1.50641000    3.82951100   -5.11160200
 C                  0.67346400    1.01778800   -6.84758700
 H                  1.49824500   -0.94656100   -6.48822200
 H                  0.02856700    3.07762800   -6.94650800
 H                  0.01975200    0.68687300   -7.65012100
 H                  4.66781000    1.95361900   -2.19191800

Cu     0
LANL2DZ
****
-N -C -H -B -F -S -O -Cl 0
6-31G*
****

CU     0
LANL2DZ










