%nprocshared=28
%mem=90GB
#p b3lyp gen EmpiricalDispersion=GD3 scrf=(smd,solvent=acetonitrile) scf=xqc nosymm integral(ultrafine)

TS4-5

0 3
 C	 2.619122000	 2.298519000	-0.161290000
 C	 3.182993000	 3.573572000	-0.131526000
 C	 2.358527000	 4.664517000	 0.148988000
 C	 1.000656000	 4.449969000	 0.390736000
 C	 0.511234000	 3.147384000	 0.349354000
 N	 1.316970000	 2.100269000	 0.076420000
 H	 2.767696000	 5.670000000	 0.176959000
 H	 3.197804000	 1.408506000	-0.383359000
 H	 4.242142000	 3.700702000	-0.328699000
 H	 0.317432000	 5.262590000	 0.609243000
 C	-0.949241000	 2.840327000	 0.596058000
 O	-1.759057000	 3.764947000	 0.752235000
 N	-1.179948000	 1.503323000	 0.635011000
 C	-2.419071000	 0.904596000	 0.751083000
 C	-2.353302000	-0.521849000	 1.047368000
 C	-3.658508000	 1.499541000	 0.483675000
 C	-3.590314000	-1.249494000	 1.127605000
 H	-1.572270000	-0.824416000	 1.741100000
 C	-4.826938000	 0.730570000	 0.496569000
 H	-3.697504000	 2.555991000	 0.253041000
 C	-4.792125000	-0.643386000	 0.817862000
 H	-3.562807000	-2.283906000	 1.454201000
 H	-5.776337000	 1.205090000	 0.263130000
 H	-5.717554000	-1.211476000	 0.859610000
 Cu	 0.286615000	 0.318531000	 0.024556000
 C	-2.657391000	-1.933131000	-2.185558000
 C	-1.713552000	-3.513374000	-0.739370000
 C	-0.703163000	-2.494535000	-0.211798000
 C	-1.672244000	-0.855705000	-1.734575000
 H	-0.491510000	-2.662457000	 0.848437000
 H	 0.240580000	-2.615037000	-0.759189000
 H	-2.614810000	-3.536573000	-0.110095000
 H	-1.265766000	-4.512214000	-0.732954000
 H	-2.922045000	-1.779679000	-3.236451000
 H	-3.576003000	-1.885942000	-1.582848000
 H	-0.825396000	-0.832330000	-2.437706000
 H	-2.143991000	 0.131523000	-1.747174000
 N	-1.115997000	-1.099441000	-0.396771000
 O	-2.070966000	-3.229616000	-2.090606000
 C	 3.575637000	-2.116342000	 0.432854000
 C	 2.325342000	-1.226714000	 0.569927000
 C	 4.055547000	-2.580128000	 1.814861000
 H	 3.279368000	-3.154686000	 2.330945000
 H	 4.943583000	-3.215717000	 1.710797000
 H	 4.316902000	-1.727300000	 2.450725000
 C	 4.684939000	-1.305234000	-0.266335000
 H	 5.585327000	-1.920524000	-0.387491000
 H	 4.361251000	-0.968216000	-1.255885000
 H	 4.958946000	-0.421689000	 0.324109000
 C	 3.201330000	-3.338794000	-0.431006000
 H	 2.393751000	-3.917971000	 0.033844000
 H	 2.869963000	-3.029441000	-1.427270000
 H	 4.068632000	-4.001031000	-0.544904000
 O	 1.795574000	-1.008801000	 1.677110000
 O	 1.858893000	-0.733586000	-0.534159000

-Cu -N -C -H -O 0
cc-pVTZ
****




