%nprocshared=12
%mem=20GB
#p opt freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

LCu1_Base_CO2_IRC_R_min_reopt

1 1
 C	-0.375626000	-3.484830000	-0.123821000
 C	 0.210183000	-4.041260000	 1.165035000
 O	 0.911667000	-3.128662000	 1.951574000
 C	 3.352453000	-2.231908000	 1.491165000
 O	 3.471112000	-1.930895000	 2.615280000
 H	-0.606363000	-4.533550000	 1.719238000
 H	 0.909779000	-4.840525000	 0.881905000
 O	 3.315106000	-2.525903000	 0.359321000
 C	-0.143543000	-2.180673000	-0.429555000
 C	 0.060086000	-0.971001000	-0.685792000
 C	-1.179126000	-4.333901000	-0.991617000
 C	-1.274130000	-5.728148000	-0.773205000
 C	-1.901507000	-3.762155000	-2.065692000
 C	-2.057451000	-6.517656000	-1.607593000
 C	-2.687538000	-4.556062000	-2.889637000
 C	-2.766330000	-5.935929000	-2.665158000
 H	-0.727540000	-6.198746000	 0.036691000
 H	-1.853565000	-2.690288000	-2.227758000
 H	-2.117248000	-7.588166000	-1.435599000
 H	-3.243424000	-4.102043000	-3.704596000
 H	-3.380781000	-6.556862000	-3.311056000
 Cu	 0.241766000	 0.861567000	-0.925034000
 N	-1.177312000	 2.352879000	-0.753123000
 N	 1.549128000	 2.248621000	-1.617007000
 C	-2.576207000	 2.085863000	-0.346401000
 C	-1.100963000	 3.562089000	-1.177639000
 C	 2.990269000	 1.957481000	-1.842413000
 C	 1.342385000	 3.487551000	-1.885966000
 C	-3.274577000	 3.455696000	-0.576168000
 O	-2.222997000	 4.298673000	-1.132458000
 C	 3.479275000	 3.240795000	-2.559258000
 O	 2.387325000	 4.187303000	-2.360296000
 H	-4.087027000	 3.416344000	-1.303955000
 H	-3.621776000	 3.923056000	 0.347440000
 H	 3.604783000	 3.104340000	-3.636435000
 H	 4.381421000	 3.675504000	-2.128190000
 H	 3.069603000	 1.085954000	-2.494928000
 H	-2.574195000	 1.832056000	 0.716300000
 C	 0.085964000	 4.319200000	-1.736144000
 C	-0.300245000	 4.869585000	-3.136840000
 C	 0.400795000	 5.494955000	-0.768760000
 H	-0.544763000	 4.051415000	-3.822960000
 H	 0.535007000	 5.438847000	-3.550585000
 H	-1.166947000	 5.528113000	-3.050063000
 H	 0.685264000	 5.119511000	 0.220062000
 H	-0.482102000	 6.129790000	-0.664441000
 H	 1.221552000	 6.094352000	-1.168807000
 C	-3.199565000	 0.940666000	-1.122784000
 C	-4.219112000	 0.186890000	-0.528533000
 C	-2.809486000	 0.644897000	-2.435157000
 C	-4.834329000	-0.853037000	-1.229264000
 C	-3.421784000	-0.396475000	-3.136609000
 C	-4.435161000	-1.148556000	-2.535413000
 H	-4.528666000	 0.412467000	 0.489096000
 H	-2.014123000	 1.219557000	-2.901675000
 H	-5.619668000	-1.433761000	-0.753050000
 H	-3.105460000	-0.621379000	-4.151814000
 H	-4.908841000	-1.960990000	-3.079388000
 C	 3.696393000	 1.675471000	-0.530168000
 C	 4.468443000	 0.519639000	-0.375984000
 C	 3.616614000	 2.590585000	 0.529778000
 C	 5.162055000	 0.285688000	 0.814892000
 C	 4.303037000	 2.355078000	 1.721281000
 C	 5.078711000	 1.200388000	 1.866391000
 H	 4.530647000	-0.197330000	-1.190204000
 H	 3.019837000	 3.493330000	 0.424218000
 H	 5.764936000	-0.612403000	 0.920878000
 H	 4.233469000	 3.071533000	 2.535440000
 H	 5.611843000	 1.013778000	 2.794453000
 H	 0.295040000	-2.459306000	 2.388862000
 N	-0.518599000	-1.252033000	 3.375167000
 C	-0.931810000	-2.006185000	 4.579147000
 H	-1.430689000	-1.358585000	 5.316619000
 H	-1.672702000	-2.743257000	 4.261530000
 C	-1.656367000	-0.729231000	 2.567543000
 H	-1.209698000	-0.389961000	 1.627979000
 C	 0.614635000	-0.309087000	 3.635878000
 H	 1.449416000	-0.962353000	 3.907753000
 C	-2.641435000	-1.849826000	 2.200356000
 H	-3.332026000	-2.081402000	 3.019008000
 H	-3.241056000	-1.535692000	 1.340983000
 H	-2.125019000	-2.772248000	 1.921214000
 C	-2.429170000	 0.452199000	 3.183116000
 H	-3.332966000	 0.652127000	 2.594743000
 H	-2.747850000	 0.232040000	 4.208180000
 H	-1.835384000	 1.369958000	 3.198740000
 C	 1.058906000	 0.425544000	 2.369002000
 H	 2.002620000	 0.943264000	 2.565026000
 H	 1.221714000	-0.268811000	 1.541798000
 H	 0.331899000	 1.178522000	 2.040323000
 C	 0.431277000	 0.681448000	 4.802004000
 H	 0.105996000	 0.187407000	 5.722969000
 H	 1.396310000	 1.158676000	 5.012182000
 H	-0.285303000	 1.474817000	 4.572128000
 C	 0.217988000	-2.761266000	 5.251237000
 H	 0.928125000	-2.095339000	 5.751527000
 H	-0.190493000	-3.436617000	 6.011909000
 H	 0.767435000	-3.359236000	 4.516338000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


