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

TS_proS_base_v3_SP

1 1
 C	 4.241838000	 12.264981000	 5.509897000
 H	 5.078569000	 11.683022000	 5.899745000
 N	 3.613334000	 11.481918000	 4.418244000
 O	 4.189355000	 13.409435000	 3.426370000
 Cu	 3.319630000	 9.432820000	 4.550640000
 C	 4.738840000	 13.537213000	 4.773060000
 H	 4.368664000	 14.471870000	 5.196982000
 H	 5.826646000	 13.575627000	 4.681070000
 N	 3.195521000	 9.377530000	 2.465742000
 O	 2.496786000	 10.110297000	 0.465044000
 C	 3.625216000	 12.189417000	 3.350397000
 C	 2.967253000	 11.869456000	 2.020606000
 C	 2.915121000	 10.381797000	 1.716165000
 C	 2.351371000	 8.663006000	 0.377291000
 H	 2.797447000	 8.338614000	-0.562969000
 H	 1.281471000	 8.436988000	 0.385048000
 C	 3.082424000	 8.153728000	 1.644253000
 H	 2.459452000	 7.430992000	 2.180158000
 C	 2.472845000	 8.369591000	 6.096312000
 C	 3.582392000	 7.933493000	 6.418654000
 C	 4.863738000	 7.383129000	 6.834858000
 C	 5.272850000	 6.145711000	 6.048443000
 C	 4.917053000	 7.211571000	 8.384980000
 O	 4.360014000	 8.285549000	 9.101135000
 H	 5.955672000	 7.017989000	 8.687448000
 H	 4.329678000	 6.320737000	 8.625295000
 C	 6.037921000	 5.125779000	 6.634603000
 C	 6.133803000	 3.951256000	 4.518775000
 C	 6.458611000	 4.033478000	 5.874256000
 C	 4.946005000	 6.050960000	 4.687494000
 C	 5.376213000	 4.965039000	 3.926998000
 H	 4.373451000	 6.841933000	 4.216513000
 H	 6.326118000	 5.176328000	 7.678255000
 H	 7.048437000	 3.251396000	 6.344089000
 H	 6.470367000	 3.104662000	 3.926522000
 H	 5.127019000	 4.920978000	 2.871778000
 C	 3.244950000	 12.519447000	 6.623229000
 C	 3.477917000	 12.019872000	 7.908199000
 C	 2.078778000	 13.260322000	 6.377944000
 C	 2.571285000	 12.274108000	 8.941842000
 H	 4.373629000	 11.435311000	 8.096516000
 C	 1.175695000	 13.519501000	 7.408732000
 H	 1.881785000	 13.643118000	 5.378801000
 C	 1.424321000	 13.031279000	 8.696581000
 H	 2.764365000	 11.882262000	 9.936912000
 H	 0.278770000	 14.099874000	 7.209650000
 H	 0.723115000	 13.236026000	 9.500944000
 C	 4.443682000	 7.530046000	 1.363937000
 C	 4.505256000	 6.385396000	 0.554823000
 C	 5.629179000	 8.060704000	 1.883537000
 C	 5.731920000	 5.789619000	 0.258095000
 H	 3.587422000	 5.962618000	 0.150874000
 C	 6.857991000	 7.461757000	 1.587362000
 H	 5.592269000	 8.926899000	 2.533799000
 C	 6.914862000	 6.328014000	 0.775095000
 H	 5.763912000	 4.905631000	-0.373314000
 H	 7.771266000	 7.886536000	 1.995954000
 H	 7.870915000	 5.864832000	 0.546657000
 H	 4.887120000	 9.073745000	 8.874384000
 C	 1.505951000	 12.397417000	 2.099989000
 H	 0.956158000	 11.901497000	 2.905129000
 H	 1.515787000	 13.475096000	 2.289817000
 H	 0.992795000	 12.215114000	 1.151720000
 C	 3.721857000	 12.577116000	 0.868107000
 H	 4.754986000	 12.221507000	 0.797460000
 H	 3.218647000	 12.380818000	-0.080266000
 H	 3.735845000	 13.654774000	 1.040896000
 S	 6.156024000	 8.768886000	 6.398452000
 O	 6.119833000	 9.774538000	 7.496720000
 O	 5.881825000	 9.230007000	 5.016412000
 C	 7.755805000	 7.974869000	 6.409619000
 C	 8.492673000	 7.952025000	 7.596516000
 C	 8.205106000	 7.354554000	 5.239726000
 C	 9.719116000	 7.286079000	 7.605076000
 H	 8.122187000	 8.453332000	 8.484253000
 C	 9.431079000	 6.693126000	 5.267302000
 H	 7.603853000	 7.378537000	 4.338349000
 C	 10.183384000	 6.657086000	 6.446226000
 H	 10.310136000	 7.261457000	 8.515592000
 H	 9.795412000	 6.202739000	 4.369568000
 H	 11.136830000	 6.136912000	 6.461271000
 H	 1.160577000	 8.706936000	 6.070440000
 N	-0.075430000	 9.138954000	 6.105557000
 C	-0.209384000	 9.904292000	 4.838551000
 C	-0.010078000	 10.014449000	 7.309707000
 C	-0.933484000	 7.929374000	 6.224577000
 H	 0.591454000	 10.652769000	 4.864248000
 C	-0.057642000	 9.036456000	 3.589940000
 H	 0.857922000	 10.664022000	 7.155187000
 C	-1.235831000	 10.864606000	 7.634252000
 H	-0.537061000	 7.197679000	 5.512014000
 H	-0.753559000	 7.522919000	 7.224700000
 C	-2.433366000	 8.111106000	 5.986782000
 H	 0.864904000	 8.450276000	 3.622968000
 H	-0.900479000	 8.352414000	 3.453546000
 H	-0.011223000	 9.687555000	 2.710693000
 H	-1.522653000	 11.511722000	 6.799047000
 H	-2.099096000	 10.256891000	 7.917337000
 H	-0.992377000	 11.512284000	 8.482674000
 H	-2.918051000	 7.129285000	 6.039629000
 H	-2.900751000	 8.753562000	 6.736576000
 H	-2.645022000	 8.530899000	 4.998197000
 H	 0.231179000	 9.358814000	 8.153034000
 H	-1.162864000	 10.442723000	 4.815511000

-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

