%mem=120GB
%nproc=24
#p opt=(Cartes,CalcFC) B3LYP/genecp freq=NoRaman scrf=(smd,solvent=Dichloromethane) EmpiricalDispersion=GD3 SCF=XQC

Title Card Required

0 1
29       0.313841992     -0.254443984     -0.804599012
7       -0.687019000      1.596402004     -0.440443996
7       -1.888489004      1.483474000      0.202076000
7       -1.568577004     -0.984280988     -1.620412008
7       -2.661993004     -0.693356996     -0.856405004
7       -0.388912008     -1.154958996      1.085794000
7       -1.624526008     -0.713796000      1.460992000
5       -2.517972008      0.090103000      0.474978996
6       -0.468774996      2.893822004     -0.630513988
6       -1.521249000      3.665979004     -0.094207988
6       -2.400373000      2.719655000      0.422542004
6       -2.001736004     -1.672007988     -2.668554008
6       -3.399347004     -1.846922992     -2.618878004
6       -3.774125004     -1.205986000     -1.444046004
6        0.100838996     -1.831883992      2.117475000
6       -0.801664008     -1.842670996      3.199362000
6       -1.888697008     -1.113602000      2.727934996
1       -3.586593008      0.240380004      0.958492996
7        3.128163996      1.204176965     -0.175068012
16       3.427629992      0.221350930     -1.512280988
8        3.790575953      1.136058911     -2.596835019
8        2.186813008     -0.598671101     -1.615048938
6        4.748771019     -0.942670039     -1.253210981
6        6.030890008     -0.635241023     -1.721432008
6        4.479563050     -2.142722031     -0.591178953
6        7.058835027     -1.540921000     -1.490336008
1        6.215146981      0.295782973     -2.244277027
6        5.526768070     -3.032842008     -0.366271957
1        3.467321058     -2.384439047     -0.290459938
6        6.829144058     -2.743262992     -0.798288981
1        8.057372016     -1.310727988     -1.846348027
1        5.326062093     -3.971676004      0.146574066
6        7.970900081     -3.690689969     -0.530566984
1        8.549233085     -3.878323953     -1.438545981
1        8.659389070     -3.261209957      0.207243019
1        7.616003101     -4.647939977     -0.141934988
6        3.232557004      0.781086000      1.236071000
6        4.107146992      1.884729996      0.699528969
1        3.772639984      2.903409000      0.891814942
6        2.084508008      1.061580012      2.058986996
6        1.112711008      1.307926019      2.734481996
35       1.806035000     -2.632471981      2.059188008
35      -0.793299004     -2.283013973     -3.984315016
35       1.045152008      3.506710004     -1.566305977
35      -1.698982996      5.542577004     -0.084730984
35      -4.043676004      3.039990000      1.291414000
35      -3.483618016     -0.713869008      3.652864992
35      -0.587253008     -2.646328996      4.890245000
35      -4.503569000     -2.743908996     -3.857567008
35      -5.512515004     -1.038512008     -0.732770000
1        3.734920016     -0.165600988      1.423217023
6        5.587806992      1.735061008      0.551829965
6        6.335465004      0.872091023      1.364782977
6        6.243565984      2.512506996     -0.412237047
6        7.718350004      0.774289031      1.198862973
6        7.624294984      2.412965008     -0.579455050
6        8.365387996      1.539409023      0.225814961
1        5.842198012      0.277088031      2.124561984
1        5.666019977      3.188199984     -1.040621058
1        8.289035012      0.100755047      1.830223981
1        8.121681977      3.013050000     -1.335984062
1        9.440697996      1.460383031      0.094986957
1        0.244012008      1.518200023      3.321392996

-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P 1 1.000
0.03760 1.000
D 1 1.000
0.43400 1.000
****
-C N H B O S 0
6-31G(d,p)
****

Cu Br 0
LANL2DZ



