%nprocshared=8
%mem=20GB
#p b3lyp gen scf=xqc EmpiricalDispersion=GD3 scrf=(smd,solvent=acetonitrile) nosymm integral(ultrafine)

MECP-singlet

0 1
 C	-0.831766000	 2.868068000	-0.747966000
 C	-0.474062000	 4.192274000	-0.998628000
 C	 0.796257000	 4.468949000	-1.504777000
 C	 1.673946000	 3.413428000	-1.756523000
 C	 1.242491000	 2.118151000	-1.499814000
 N	 0.016469000	 1.868179000	-1.013305000
 H	 1.102239000	 5.493578000	-1.692155000
 H	-1.793544000	 2.582817000	-0.346555000
 H	-1.183412000	 4.984415000	-0.784957000
 H	 2.679123000	 3.567842000	-2.131923000
 C	 2.117243000	 0.922123000	-1.709449000
 O	 3.306990000	 1.051197000	-2.006887000
 N	 1.426013000	-0.261299000	-1.627125000
 C	 2.130254000	-1.460285000	-1.637193000
 C	 1.653887000	-2.510259000	-2.451684000
 C	 3.261631000	-1.682489000	-0.816181000
 C	 2.277344000	-3.754668000	-2.433627000
 H	 0.805547000	-2.320397000	-3.101233000
 C	 3.877539000	-2.928043000	-0.804724000
 H	 3.617248000	-0.879561000	-0.181485000
 C	 3.385792000	-3.969912000	-1.605706000
 H	 1.903896000	-4.554662000	-3.066707000
 H	 4.735618000	-3.100890000	-0.160922000
 H	 3.866627000	-4.943703000	-1.584463000
 Cu	-0.267089000	 0.017750000	-0.448111000
 C	-4.574293000	 0.322340000	-0.052523000
 C	-3.123791000	-0.046604000	 0.334985000
 C	-4.647769000	 1.808146000	-0.448987000
 H	-4.002229000	 2.020884000	-1.306011000
 H	-5.677150000	 2.072345000	-0.721136000
 H	-4.340678000	 2.456472000	 0.381144000
 C	-5.519150000	 0.040607000	 1.123526000
 H	-6.547734000	 0.299570000	 0.844492000
 H	-5.493602000	-1.015727000	 1.408150000
 H	-5.244587000	 0.632485000	 2.003911000
 C	-4.958134000	-0.557963000	-1.261881000
 H	-4.293544000	-0.368959000	-2.111360000
 H	-4.899685000	-1.623838000	-1.008296000
 H	-5.987076000	-0.339981000	-1.573459000
 O	-2.880537000	-0.678199000	 1.378231000
 O	-2.235259000	 0.315835000	-0.537747000
 C	 2.318579000	 1.913200000	 2.579347000
 C	 0.964389000	 1.471712000	 1.944566000
 C	 2.066247000	 2.821129000	 3.790778000
 H	 1.510053000	 2.291567000	 4.573786000
 H	 3.019658000	 3.155561000	 4.220016000
 H	 1.484587000	 3.703395000	 3.506938000
 C	 3.077850000	 2.699899000	 1.489178000
 H	 4.034763000	 3.069255000	 1.881149000
 H	 3.290303000	 2.067941000	 0.620819000
 H	 2.493952000	 3.562255000	 1.146984000
 C	 3.153166000	 0.692687000	 3.001151000
 H	 2.632133000	 0.099458000	 3.763597000
 H	 3.357335000	 0.041031000	 2.146593000
 H	 4.112388000	 1.017120000	 3.425898000
 O	-0.063187000	 2.136517000	 2.148614000
 O	 1.051739000	 0.433309000	 1.182800000
 C	-1.127977000	-4.146059000	-0.327792000
 C	-0.149346000	-3.665422000	 1.769880000
 C	 0.466666000	-2.492662000	 0.978746000
 C	-1.285661000	-2.672314000	-0.739593000
 H	 0.955165000	-1.780850000	 1.643104000
 H	 1.196117000	-2.855688000	 0.258569000
 H	-0.544123000	-3.319005000	 2.730418000
 H	 0.641441000	-4.406457000	 1.963428000
 H	-0.167546000	-4.550078000	-0.679754000
 H	-1.929446000	-4.738422000	-0.776661000
 H	-0.862041000	-2.514079000	-1.733517000
 H	-2.335613000	-2.378772000	-0.762049000
 N	-0.607463000	-1.790313000	 0.251798000
 O	-1.249934000	-4.268022000	 1.082791000
 H	-1.327698000	-1.487057000	 0.934929000

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

