%nprocshared=24
%mem=120GB
#p opt freq=NoRaman B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine)

Cat_N_SiH_t_v2

0 3
 Cu	-0.862546000	-0.375981000	-1.749212000
 N	 0.839376000	-1.368072000	-2.505589000
 N	 2.048364000	-1.037623000	-1.969992000
 N	 0.257947000	 1.448978000	-1.670547000
 N	 1.557715000	 1.346664000	-1.275610000
 N	-0.091680000	-0.760025000	 0.195275000
 N	 1.243667000	-0.541171000	 0.373167000
 B	 2.121169000	-0.021981000	-0.800333000
 C	 1.061095000	-2.233697000	-3.491261000
 C	 2.442042000	-2.477205000	-3.628770000
 C	 3.028191000	-1.689943000	-2.638486000
 C	 0.047910000	 2.717576000	-2.014686000
 C	 1.225816000	 3.474358000	-1.865173000
 C	 2.160307000	 2.553418000	-1.393146000
 C	-0.581499000	-1.189015000	 1.354935000
 C	 0.434770000	-1.260728000	 2.326359000
 C	 1.578690000	-0.837924000	 1.651980000
 H	 3.240205000	 0.105300000	-0.442941000
 N	-2.539542000	-0.585438000	-2.385033000
 S	-4.111828000	-0.820104000	-2.873558000
 O	-4.168325000	-2.059594000	-3.661600000
 O	-4.563333000	 0.446581000	-3.473472000
 C	-4.896748000	-1.063449000	-1.304064000
 C	-5.084130000	-2.365491000	-0.829637000
 C	-5.243075000	 0.057283000	-0.536164000
 C	-5.641774000	-2.541536000	 0.434042000
 H	-4.801957000	-3.217218000	-1.438902000
 C	-5.794421000	-0.142272000	 0.722960000
 H	-5.087072000	 1.058490000	-0.923387000
 C	-6.001035000	-1.439409000	 1.229062000
 H	-5.800128000	-3.547620000	 0.811257000
 H	-6.069682000	 0.716742000	 1.328112000
 C	-6.616107000	-1.634134000	 2.589247000
 H	-6.206786000	-0.922927000	 3.313863000
 H	-7.698886000	-1.462019000	 2.544541000
 H	-6.454456000	-2.648525000	 2.963259000
 Br	-2.409193000	-1.609227000	 1.533130000
 Br	-1.648299000	 3.294291000	-2.599584000
 Br	-0.361417000	-2.966511000	-4.472444000
 Br	 3.296620000	-3.612727000	-4.862411000
 Br	 4.858234000	-1.488988000	-2.257746000
 Br	 3.324890000	-0.681316000	 2.336666000
 Br	 0.282663000	-1.804265000	 4.122358000
 Br	 1.480747000	 5.304729000	-2.217284000
 Br	 3.972748000	 2.854673000	-0.994528000
 H	 2.246366000	 0.850930000	-3.774581000
 Si	 2.247252000	 1.136875000	-5.230109000
 C	 3.744783000	 0.319007000	-6.028278000
 C	 2.310092000	 3.011908000	-5.440862000
 C	 0.638794000	 0.449714000	-5.934886000
 H	 4.668091000	 0.655735000	-5.542634000
 H	 3.700012000	-0.771524000	-5.941775000
 H	 3.819650000	 0.569972000	-7.092619000
 H	 1.423474000	 3.487518000	-5.007986000
 H	 3.192469000	 3.432228000	-4.944034000
 H	 2.353889000	 3.289998000	-6.500463000
 C	-0.571492000	 0.646150000	-5.243672000
 C	 0.582448000	-0.219085000	-7.170750000
 C	-1.791627000	 0.221375000	-5.769809000
 H	-0.564848000	 1.131533000	-4.273186000
 C	-0.634300000	-0.661887000	-7.699295000
 H	 1.496329000	-0.399677000	-7.732453000
 C	-1.824211000	-0.435746000	-7.003208000
 H	-2.710160000	 0.400637000	-5.219482000
 H	-0.653266000	-1.177928000	-8.655850000
 H	-2.771613000	-0.772065000	-7.415931000

-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 -Si 0
6-31G(d,p)
****

-Cu -Br 0
LANL2DZ


