%mem=120GB
%nproc=28
#p opt=(Cartes,calcFC) B3LYP/genecp freq=NoRaman scrf=(smd,solvent=Dichloromethane) EmpiricalDispersion=GD3 SCF=XQC

Title Card Required

0 1
29       0.837451339     -0.108100915     -0.837627407
7       -0.776741492      1.361885000     -0.972074577
7       -1.694508915      1.195345000      0.022901000
7       -0.821778085     -1.518440915     -1.281042169
7       -1.954393000     -1.257951000     -0.554331000
7        0.421539000     -0.655374593      1.291318831
7       -0.892905915     -0.603458085      1.649583000
5       -1.970215915     -0.222954000      0.602246000
6       -0.866380577      2.622952915     -1.379261831
6       -1.835335085      3.324819831     -0.635577423
6       -2.335794254      2.368571915      0.245041577
6       -1.161193169     -2.417309000     -2.199911085
6       -2.520655169     -2.769311085     -2.093903915
6       -2.984597000     -1.998744169     -1.032814831
6        1.105494085     -0.980101423      2.385332831
6        0.246416169     -1.153416831      3.487519000
6       -1.020790831     -0.903301661      2.966225085
1       -3.031638915     -0.225154000      1.124782000
7        2.665039169      0.764749339     -1.173565407
16       3.690316746     -0.181147323     -2.342061000
8        4.206937831      3.098137762     -2.669073069
8        2.682391238     -0.673178899     -3.341221746
6        4.037020915     -1.541390746     -1.219375508
6        5.275256915     -1.598916915     -0.576784593
6        3.090148915     -2.557623746     -1.056726847
6        5.554933915     -2.686096169      0.254246069
1        6.014568915     -0.817898831     -0.726007254
6        3.388085915     -3.636360000     -0.231123185
1        2.143246915     -2.495281577     -1.579671847
6        4.621642915     -3.718938169      0.438372730
1        6.518084915     -2.743359254      0.753795069
1        2.654799915     -4.426433085     -0.098892439
6        4.914768915     -4.875947593      1.355137307
1        5.984192746     -4.963922915      1.566275323
1        4.393349899     -4.748238609      2.313924799
1        4.567039101     -5.822471508      0.924468375
6        5.639101085      2.420200254     -0.904144492
6        5.790143254      1.836379000      0.293234339
1        4.952951339      1.407751915      0.836281423
6        4.343026000      2.532222508     -1.592568238
6        3.085131169      1.964558254     -0.913306238
35       2.986267000     -1.108598931      2.348467661
35       0.082966577     -3.080991915     -3.453707423
35       0.185795931      3.247391831     -2.814247492
35      -2.347444423      5.131059661     -0.797275016
35      -3.658974847      2.596005831      1.566593984
35      -2.667900746     -0.964249984      3.879795254
35       0.703072254     -1.610840407      5.257950085
35      -3.494941169     -3.993956254     -3.146509661
35      -4.735034915     -1.958350254     -0.336334492
1        6.475858085      2.852167339     -1.442952577
6        2.379670169      2.890301000     -0.007610899
6        1.601552339      2.406502661      1.056493101
6        2.487044831      4.282897000     -0.196811730
6        0.918054254      3.283254407      1.893887270
6        1.793002831      5.157301746      0.636828524
6        1.006192000      4.663695407      1.680446524
1        1.539119677      1.345036577      1.228708931
1        3.075687746      4.681107254     -1.015938645
1        0.317266508      2.888958153      2.707491355
1        1.868054577      6.226052831      0.469250693
1        0.470856915      5.349173238      2.328919693
1        6.763123339      1.774982831      0.770309169

-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



