%nprocshared=24
%mem=120GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

TS_proS_base_v4_SP

1 1
 C	 4.234548000	 12.240681000	 5.472934000
 H	 5.067733000	 11.666345000	 5.880747000
 N	 3.615189000	 11.439950000	 4.387746000
 O	 4.150097000	 13.374703000	 3.387334000
 Cu	 3.325839000	 9.389810000	 4.525192000
 C	 4.735628000	 13.499767000	 4.719023000
 H	 4.394905000	 14.443590000	 5.146564000
 H	 5.821527000	 13.515479000	 4.599028000
 N	 3.158876000	 9.326099000	 2.453087000
 O	 2.479970000	 10.050133000	 0.443071000
 C	 3.603712000	 12.145658000	 3.318540000
 C	 2.936111000	 11.816478000	 1.995399000
 C	 2.887886000	 10.327554000	 1.696080000
 C	 2.331113000	 8.602671000	 0.361944000
 H	 2.783975000	 8.271572000	-0.572687000
 H	 1.260445000	 8.380026000	 0.362423000
 C	 3.049926000	 8.098046000	 1.637761000
 H	 2.419900000	 7.380157000	 2.171707000
 C	 2.517062000	 8.320642000	 6.078712000
 C	 3.622495000	 7.887753000	 6.415893000
 C	 4.909111000	 7.357838000	 6.837267000
 C	 5.336427000	 6.120652000	 6.061275000
 C	 4.962208000	 7.199782000	 8.389094000
 O	 4.371924000	 8.263344000	 9.094707000
 H	 6.004939000	 7.038670000	 8.696580000
 H	 4.399321000	 6.294905000	 8.635096000
 C	 6.129953000	 5.125265000	 6.651667000
 C	 6.221340000	 3.922724000	 4.551531000
 C	 6.563249000	 4.031234000	 5.901062000
 C	 4.993561000	 6.000391000	 4.706423000
 C	 5.434798000	 4.911915000	 3.955878000
 H	 4.397279000	 6.772187000	 4.233013000
 H	 6.429509000	 5.197042000	 7.690956000
 H	 7.175440000	 3.268142000	 6.373514000
 H	 6.566736000	 3.074353000	 3.966962000
 H	 5.171083000	 4.846688000	 2.905304000
 C	 3.223857000	 12.513355000	 6.570012000
 C	 3.421283000	 12.003526000	 7.857374000
 C	 2.078357000	 13.278913000	 6.305261000
 C	 2.499875000	 12.272552000	 8.873726000
 H	 4.301185000	 11.400274000	 8.061167000
 C	 1.158428000	 13.549747000	 7.318455000
 H	 1.910143000	 13.670141000	 5.304043000
 C	 1.370837000	 13.050619000	 8.608399000
 H	 2.665165000	 11.872686000	 9.870421000
 H	 0.277264000	 14.148445000	 7.103399000
 H	 0.655995000	 13.262334000	 9.398954000
 C	 4.412020000	 7.469578000	 1.371793000
 C	 4.475129000	 6.314422000	 0.577783000
 C	 5.596835000	 8.007631000	 1.885456000
 C	 5.702529000	 5.716447000	 0.288829000
 H	 3.557833000	 5.885700000	 0.178937000
 C	 6.826350000	 7.405714000	 1.598155000
 H	 5.559585000	 8.882325000	 2.524254000
 C	 6.884759000	 6.262431000	 0.799623000
 H	 5.735647000	 4.824443000	-0.331135000
 H	 7.738770000	 7.835698000	 2.003141000
 H	 7.841282000	 5.797013000	 0.577823000
 H	 4.873989000	 9.065396000	 8.859847000
 C	 1.471939000	 12.335081000	 2.085488000
 H	 0.931244000	 11.834989000	 2.893973000
 H	 1.475998000	 13.412735000	 2.275288000
 H	 0.953422000	 12.149380000	 1.140752000
 C	 3.675484000	 12.526409000	 0.834609000
 H	 4.710407000	 12.177964000	 0.755225000
 H	 3.164991000	 12.324777000	-0.108716000
 H	 3.683563000	 13.604451000	 1.005031000
 S	 6.174192000	 8.763994000	 6.390081000
 O	 6.109995000	 9.778364000	 7.479000000
 O	 5.896289000	 9.204751000	 5.002394000
 C	 7.790552000	 8.005333000	 6.413265000
 C	 8.526451000	 8.011988000	 7.600965000
 C	 8.254788000	 7.382835000	 5.250281000
 C	 9.767604000	 7.374011000	 7.617595000
 H	 8.143552000	 8.514151000	 8.482945000
 C	 9.495468000	 6.749788000	 5.285936000
 H	 7.653922000	 7.384482000	 4.348112000
 C	 10.247129000	 6.743444000	 6.465823000
 H	 10.358185000	 7.372369000	 8.528736000
 H	 9.872100000	 6.258453000	 4.393828000
 H	 11.212173000	 6.245347000	 6.487021000
 H	 1.219708000	 8.655480000	 6.088877000
 N	-0.021560000	 9.117896000	 6.119441000
 C	-0.135412000	 9.867765000	 4.839113000
 C	-0.011216000	 10.075758000	 7.260674000
 C	-0.957829000	 7.975146000	 6.266779000
 H	 0.730800000	 10.540186000	 4.820006000
 C	-0.116462000	 8.982115000	 3.596344000
 H	-0.942383000	 10.656303000	 7.260701000
 C	 0.221261000	 9.421365000	 8.617769000
 H	-0.762715000	 7.290447000	 5.437258000
 H	-0.668786000	 7.443367000	 7.176727000
 C	-2.436675000	 8.353623000	 6.312375000
 H	 0.737550000	 8.297288000	 3.611395000
 H	-1.035383000	 8.397730000	 3.488309000
 H	-0.021117000	 9.618861000	 2.710579000
 H	-0.612334000	 8.781991000	 8.925329000
 H	 1.142931000	 8.829710000	 8.620511000
 H	 0.328530000	 10.210330000	 9.369125000
 H	-3.041058000	 7.446158000	 6.419838000
 H	-2.662541000	 9.007639000	 7.161457000
 H	-2.754076000	 8.861113000	 5.394876000
 H	 0.806746000	 10.771165000	 7.054120000
 H	-1.035049000	 10.496145000	 4.855118000

-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

