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

LCu1_Base_CO2_IRC_R_min_reopt_SP

1 1
 C	-0.380192000	-3.487098000	-0.138894000
 C	 0.209797000	-4.046535000	 1.146718000
 O	 0.916454000	-3.136586000	 1.931526000
 C	 3.397097000	-2.312113000	 1.526455000
 O	 3.497963000	-2.003590000	 2.650133000
 H	-0.606140000	-4.537325000	 1.703300000
 H	 0.906111000	-4.847329000	 0.860037000
 O	 3.380515000	-2.616765000	 0.396854000
 C	-0.151355000	-2.181272000	-0.440590000
 C	 0.046972000	-0.969699000	-0.691843000
 C	-1.185499000	-4.334175000	-1.006788000
 C	-1.280222000	-5.728875000	-0.791040000
 C	-1.909950000	-3.760129000	-2.078277000
 C	-2.065369000	-6.516559000	-1.625391000
 C	-2.697659000	-4.552260000	-2.902306000
 C	-2.776220000	-5.932565000	-2.680400000
 H	-0.732036000	-6.201051000	 0.016849000
 H	-1.861956000	-2.687962000	-2.238310000
 H	-2.125030000	-7.587402000	-1.455469000
 H	-3.254938000	-4.096605000	-3.715402000
 H	-3.391990000	-6.552114000	-3.326373000
 Cu	 0.228853000	 0.863804000	-0.923233000
 N	-1.187081000	 2.359081000	-0.760514000
 N	 1.542422000	 2.247492000	-1.609670000
 C	-2.586032000	 2.098573000	-0.349939000
 C	-1.108056000	 3.565390000	-1.192844000
 C	 2.985999000	 1.955334000	-1.820759000
 C	 1.336150000	 3.482311000	-1.896836000
 C	-3.281147000	 3.468716000	-0.587708000
 O	-2.228140000	 4.305157000	-1.151098000
 C	 3.476931000	 3.227480000	-2.555077000
 O	 2.382584000	 4.175765000	-2.377321000
 H	-4.094710000	 3.426713000	-1.314094000
 H	-3.625859000	 3.943111000	 0.333266000
 H	 3.608776000	 3.073703000	-3.629148000
 H	 4.375935000	 3.670466000	-2.125972000
 H	 3.071445000	 1.073011000	-2.457766000
 H	-2.582816000	 1.851710000	 0.714424000
 C	 0.080055000	 4.316190000	-1.757526000
 C	-0.304189000	 4.855293000	-3.162918000
 C	 0.395495000	 5.499711000	-0.799580000
 H	-0.549100000	 4.031829000	-3.842537000
 H	 0.532124000	 5.420109000	-3.580658000
 H	-1.170171000	 5.515610000	-3.082465000
 H	 0.677587000	 5.132134000	 0.192885000
 H	-0.486404000	 6.137013000	-0.702215000
 H	 1.217940000	 6.094216000	-1.203411000
 C	-3.213455000	 0.950181000	-1.118322000
 C	-4.232608000	 0.201072000	-0.517559000
 C	-2.827347000	 0.647135000	-2.430247000
 C	-4.851362000	-0.841436000	-1.211373000
 C	-3.443136000	-0.396814000	-3.124721000
 C	-4.456074000	-1.144268000	-2.517006000
 H	-4.538792000	 0.432105000	 0.499859000
 H	-2.032172000	 1.218025000	-2.901743000
 H	-5.636325000	-1.418500000	-0.730113000
 H	-3.129789000	-0.627487000	-4.139564000
 H	-4.932334000	-1.958821000	-3.055566000
 C	 3.679388000	 1.697090000	-0.496637000
 C	 4.410466000	 0.522189000	-0.294951000
 C	 3.620837000	 2.650289000	 0.530852000
 C	 5.087255000	 0.308082000	 0.909335000
 C	 4.289699000	 2.434510000	 1.735829000
 C	 5.026197000	 1.261047000	 1.927756000
 H	 4.455534000	-0.224879000	-1.082617000
 H	 3.056136000	 3.568620000	 0.388387000
 H	 5.662021000	-0.603251000	 1.050945000
 H	 4.237566000	 3.180939000	 2.523950000
 H	 5.547446000	 1.090581000	 2.865648000
 H	 0.302967000	-2.467982000	 2.375013000
 N	-0.499197000	-1.261892000	 3.366731000
 C	-0.916088000	-2.014389000	 4.570578000
 H	-1.406876000	-1.363483000	 5.310547000
 H	-1.664699000	-2.743926000	 4.253659000
 C	-1.634471000	-0.726698000	 2.563722000
 H	-1.187341000	-0.388175000	 1.624195000
 C	 0.644704000	-0.331232000	 3.625356000
 H	 1.472176000	-0.993928000	 3.896321000
 C	-2.629646000	-1.837989000	 2.195257000
 H	-3.320556000	-2.066281000	 3.014570000
 H	-3.228303000	-1.516261000	 1.338064000
 H	-2.121327000	-2.763806000	 1.912301000
 C	-2.395278000	 0.459535000	 3.184792000
 H	-3.300026000	 0.667671000	 2.600788000
 H	-2.711315000	 0.240250000	 4.210867000
 H	-1.793912000	 1.372401000	 3.199314000
 C	 1.095826000	 0.396875000	 2.357103000
 H	 2.042537000	 0.908888000	 2.553814000
 H	 1.254634000	-0.301247000	 1.532233000
 H	 0.374354000	 1.154126000	 2.025841000
 C	 0.474194000	 0.661625000	 4.791274000
 H	 0.142385000	 0.171815000	 5.712196000
 H	 1.445326000	 1.126288000	 5.001485000
 H	-0.231980000	 1.464299000	 4.561306000
 C	 0.228300000	-2.781188000	 5.238535000
 H	 0.944897000	-2.122746000	 5.739523000
 H	-0.184633000	-3.455161000	 5.998012000
 H	 0.771474000	-3.381732000	 4.501091000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-Cu     0
S   1   1.00
8.1760000              1.0000000
S   1   1.00
2.5680000              1.0000000
S   1   1.00
0.9587000              1.0000000
S   1   1.00
0.1153000              1.0000000
S   1   1.00
0.0396000              1.0000000
P   1   1.00
25.6300000              1.0000000
P   1   1.00
3.1660000              1.0000000
P   1   1.00
1.0230000              1.0000000
P   1   1.00
0.0860000              1.0000000
P   1   1.00
0.0240000              1.0000000
D   3   1.00
41.3400000              0.0465424
11.4200000              0.2227824
3.8390000              0.4539059
D   1   1.00
1.2300000              1.0000000
D   1   1.00
0.3102000              1.0000000
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

