%mem=120GB
%nproc=36
#p opt=(CalcFC) B3LYP/genecp freq=NoRaman scrf=(smd,solvent=Dichloromethane) EmpiricalDispersion=GD3 SCF=XQC

Title Card Required

0 1
29      -0.547804631      0.559544790      1.377377579
7       -1.017359000     -1.653151000      0.845717790
7       -1.949632000     -1.690191000     -0.146978000
7       -2.187843210      1.213781000      0.437716000
7       -2.498614210      0.695817000     -0.792857000
7        0.219673000      0.767023000     -1.480996000
7       -0.397793000     -0.431802000     -1.668914000
5       -1.888791000     -0.646334000     -1.291568000
6       -1.307562000     -2.653085000      1.674204000
6       -2.444276000     -3.364164000      1.239636000
6       -2.820114000     -2.703825000      0.072037000
6       -2.933831210      2.310237000      0.591205000
6       -3.732702000      2.539122000     -0.540672000
6       -3.417295000      1.484670000     -1.393231000
6        1.495082000      0.576987000     -1.794969000
6        1.743021000     -0.753762000     -2.195312000
6        0.493247000     -1.358840000     -2.098850000
1       -2.517544000     -1.045339000     -2.219128000
7        1.259434527      0.371872790      2.072359579
16       2.074075369      1.470457948      2.972131106
8        3.469024421      0.840469896      3.087925792
8        1.347033262      1.813650527      4.202051894
6        2.270395421      2.949119000      1.987840000
6        3.541881421      3.382377790      1.622074000
6        1.117929210      3.615531790      1.556433210
6        3.656245210      4.514116000      0.810505210
1        4.423625631      2.848834790      1.960152579
6        1.254035210      4.730405790      0.741099421
1        0.133972210      3.258325579      1.842390000
6        2.523283210      5.198767000      0.354396421
1        4.645095210      4.862164790      0.527362210
1        0.364499210      5.248950790      0.393115421
6        2.644089000      6.392904790     -0.556661790
1        2.309910000      6.140137579     -1.568672579
1        2.017069000      7.220513790     -0.207943790
1        3.677005000      6.745972790     -0.620771790
6        4.760453263     -0.992162370      1.538820368
6        5.381405158     -0.546787948      0.401858894
1        4.827189158      0.160285421     -0.213720948
6        3.455254473     -0.563257318      1.818892208
6        2.151773263     -0.527089948      1.530550052
35       2.739048000      1.993100000     -1.642472000
35      -2.877396000      3.349884000      2.166751000
35      -0.239905000     -2.987525000      3.196626000
35      -3.259999000     -4.866409000      2.034229000
35      -4.274808000     -3.088008000     -1.061096000
35       0.018511000     -3.145643000     -2.468460000
35       3.373338000     -1.540443000     -2.726888000
35      -4.957318000      3.939157000     -0.834884000
35      -4.113804000      1.162906000     -3.112204000
1        5.261471473     -1.664271738      2.232364789
1        1.741579472     -1.260761210      0.839487000
6        6.699511369     -0.904921421     -0.091008579
6        7.537103579     -1.840346000      0.553548000
6        7.171152158     -0.263038842     -1.256956579
6        8.804540790     -2.113163000      0.051781000
6        8.441813369     -0.536416421     -1.756595790
6        9.260026790     -1.463831210     -1.103010000
1        7.192556790     -2.354792000      1.445632210
1        6.535865158      0.461353158     -1.761759790
1        9.441167790     -2.835475000      0.555601210
1        8.793143948     -0.030828210     -2.649937790
1       10.250231790     -1.681919000     -1.490851000

-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



