%nprocshared=12
%mem=20GB
#p b3lyp scf=xqc nosymm gen EmpiricalDispersion=GD3 scrf=(smd,solvent=acetonitrile) integral(ultrafine)

cu2-pic

0 2
 C	-0.656072000	-3.324304000	-0.162272000
 C	-1.610074000	-4.338071000	-0.097167000
 C	-2.955705000	-3.985136000	 0.022343000
 C	-3.310064000	-2.635736000	 0.073052000
 C	-2.304164000	-1.677994000	 0.000533000
 N	-1.010310000	-2.033546000	-0.115054000
 H	-3.720982000	-4.753710000	 0.076511000
 H	 0.406349000	-3.525505000	-0.251431000
 H	-1.298455000	-5.376026000	-0.138951000
 H	-4.339552000	-2.310547000	 0.167472000
 C	-2.604789000	-0.194694000	 0.047621000
 O	-3.783257000	 0.177156000	 0.137118000
 N	-1.486944000	 0.567966000	-0.047331000
 C	-1.545876000	 1.977767000	-0.048901000
 C	-0.621260000	 2.677699000	-0.846597000
 C	-2.454812000	 2.717015000	 0.733386000
 C	-0.603103000	 4.071840000	-0.865672000
 H	 0.087518000	 2.109669000	-1.442753000
 C	-2.432704000	 4.112403000	 0.705651000
 H	-3.175559000	 2.194203000	 1.349354000
 C	-1.511527000	 4.799875000	-0.090923000
 H	 0.121006000	 4.589156000	-1.490257000
 H	-3.142299000	 4.666141000	 1.315887000
 H	-1.501592000	 5.886422000	-0.107072000
 Cu	 0.190921000	-0.437478000	-0.096882000
 C	 4.068215000	-0.075353000	 0.154080000
 C	 2.554564000	-0.179486000	 0.043841000
 C	 4.690826000	-0.662056000	-1.129090000
 H	 4.384341000	-0.090209000	-2.013461000
 H	 5.784052000	-0.622361000	-1.060069000
 H	 4.390432000	-1.704351000	-1.272707000
 C	 4.495622000	-0.918384000	 1.376921000
 H	 5.586056000	-0.885445000	 1.483065000
 H	 4.051061000	-0.527694000	 2.300138000
 H	 4.190165000	-1.963360000	 1.261406000
 C	 4.499956000	 1.386130000	 0.339193000
 H	 4.189816000	 2.002923000	-0.511322000
 H	 4.066972000	 1.817932000	 1.247230000
 H	 5.591841000	 1.438811000	 0.420071000
 O	 2.003540000	-1.302045000	-0.239672000
 O	 1.787265000	 0.817704000	 0.243736000

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

