%nprocshared=28
%mem=120GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) nosymm scf=yqc

TS34_C3_H-EDA_Nupright_TpBr83_ccpVTZ

0 1
 C	 1.960274000	-2.194472000	 0.133383000
 C	 3.343547000	-2.699582000	 0.561385000
 C	 1.092599000	-3.286466000	-0.322043000
 C	 2.798398000	-2.687593000	 1.928415000
 C	 4.390767000	-1.629110000	 0.627676000
 H	 3.623250000	-3.660222000	 0.128451000
 O	 0.009763000	-2.837753000	-0.982029000
 O	 1.305117000	-4.470571000	-0.107226000
 N	 3.456338000	-1.804967000	 2.694367000
 H	 2.124158000	-3.425108000	 2.342623000
 C	 5.250721000	-1.120912000	-0.333204000
 C	 4.405507000	-1.104344000	 1.922154000
 C	-0.986919000	-3.804811000	-1.340009000
 H	 3.115514000	-1.480213000	 3.588727000
 C	 6.109679000	-0.080490000	 0.026274000
 H	 5.250146000	-1.517482000	-1.343639000
 C	 5.249447000	-0.072342000	 2.302194000
 H	-1.924560000	-3.245400000	-1.340366000
 H	-1.031073000	-4.573260000	-0.564405000
 C	 6.106296000	 0.434079000	 1.324775000
 H	 6.787309000	 0.335537000	-0.712125000
 H	 5.255828000	 0.321014000	 3.313099000
 H	 6.783111000	 1.242192000	 1.582869000
 C	-0.703331000	-4.403584000	-2.704532000
 H	 0.234788000	-4.965384000	-2.690361000
 H	-1.512652000	-5.084489000	-2.987370000
 H	-0.635486000	-3.614389000	-3.459720000
 Cu	 0.661793000	-1.224937000	 1.430250000
 N	-1.277959000	-2.211855000	 1.866395000
 N	-0.372754000	 0.300277000	-0.468567000
 N	-0.090229000	 0.432014000	 2.438207000
 N	-2.379144000	-1.429710000	 1.777612000
 C	-1.661515000	-3.339697000	 2.439970000
 N	-1.653349000	-0.058451000	-0.223172000
 C	-0.195397000	 0.149709000	-1.768412000
 N	-1.341754000	 0.844968000	 2.108949000
 C	 0.423910000	 1.371330000	 3.215554000
 B	-2.264758000	 0.001535000	 1.198846000
 C	-3.444195000	-2.076610000	 2.295145000
 C	-3.030790000	-3.321319000	 2.732820000
 C	-2.258358000	-0.435725000	-1.367459000
 C	-1.353044000	-0.315703000	-2.403796000
 C	-1.589715000	 2.039737000	 2.684247000
 C	-0.478486000	 2.421213000	 3.412702000
 H	-3.349887000	 0.493876000	 1.163166000
 Br	-1.613940000	-0.709691000	-4.199192000
 Br	 1.453537000	 0.529078000	-2.555518000
 Br	-4.016068000	-1.033926000	-1.438314000
 Br	-5.154916000	-1.363419000	 2.395841000
 Br	-3.178837000	 2.979665000	 2.503309000
 Br	-0.243459000	 3.961826000	 4.419193000
 Br	 2.142967000	 1.247082000	 3.913708000
 Br	-0.459294000	-4.714124000	 2.801414000
 Br	-4.053572000	-4.652892000	 3.524471000
 H	 1.988889000	-1.296829000	-0.483350000

-C -N -O -P -H -B -Br 0
cc-pVTZ
****
-Cu 0
cc-pVTZ
F  1  1.0
3.525    1.000
****


