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

TS_proS_base_v1_SP

1 1
 C	 4.278140000	 12.399400000	 5.478259000
 H	 5.113464000	 11.844217000	 5.909378000
 N	 3.726803000	 11.581847000	 4.365817000
 O	 4.238669000	 13.538445000	 3.396879000
 Cu	 3.422213000	 9.522323000	 4.512874000
 C	 4.776801000	 13.669008000	 4.747057000
 H	 4.416180000	 14.609210000	 5.164917000
 H	 5.865919000	 13.698621000	 4.663000000
 N	 3.201947000	 9.454220000	 2.458577000
 O	 2.593705000	 10.183026000	 0.428298000
 C	 3.740067000	 12.288381000	 3.298664000
 C	 3.199760000	 11.944738000	 1.923194000
 C	 3.015165000	 10.457873000	 1.677669000
 C	 2.320331000	 8.753507000	 0.380561000
 H	 2.749132000	 8.359070000	-0.540826000
 H	 1.234292000	 8.624696000	 0.377058000
 C	 2.984158000	 8.219572000	 1.674644000
 H	 2.287267000	 7.578256000	 2.223128000
 C	 2.528730000	 8.592042000	 6.145108000
 C	 3.643556000	 8.161961000	 6.462236000
 C	 4.923753000	 7.603354000	 6.874726000
 C	 5.255543000	 6.290408000	 6.176998000
 C	 5.042987000	 7.551675000	 8.428926000
 O	 4.583833000	 8.710436000	 9.083386000
 H	 6.082883000	 7.324525000	 8.700704000
 H	 4.419180000	 6.718876000	 8.766226000
 C	 6.005946000	 5.290550000	 6.814775000
 C	 5.965437000	 3.942918000	 4.802354000
 C	 6.351707000	 4.123214000	 6.131788000
 C	 4.866769000	 6.096809000	 4.842689000
 C	 5.221261000	 4.935113000	 4.159206000
 H	 4.303876000	 6.867800000	 4.329373000
 H	 6.339911000	 5.411111000	 7.838642000
 H	 6.930951000	 3.358454000	 6.641575000
 H	 6.243343000	 3.037290000	 4.270068000
 H	 4.923264000	 4.815363000	 3.122660000
 C	 3.221130000	 12.605595000	 6.549012000
 C	 3.222528000	 11.781244000	 7.680484000
 C	 2.209195000	 13.565895000	 6.409874000
 C	 2.251464000	 11.932034000	 8.673424000
 H	 3.980283000	 11.011895000	 7.777127000
 C	 1.239360000	 13.722055000	 7.402310000
 H	 2.173661000	 14.197619000	 5.525512000
 C	 1.262847000	 12.910599000	 8.541557000
 H	 2.271723000	 11.286411000	 9.547362000
 H	 0.466649000	 14.477527000	 7.286858000
 H	 0.511060000	 13.036830000	 9.316128000
 C	 4.281626000	 7.460654000	 1.431474000
 C	 4.225788000	 6.236852000	 0.747258000
 C	 5.523642000	 7.953579000	 1.844875000
 C	 5.393381000	 5.526418000	 0.465228000
 H	 3.262949000	 5.844184000	 0.426315000
 C	 6.693181000	 7.239354000	 1.564316000
 H	 5.576654000	 8.883450000	 2.399086000
 C	 6.633668000	 6.027531000	 0.874354000
 H	 5.334948000	 4.582352000	-0.069958000
 H	 7.651896000	 7.635972000	 1.888113000
 H	 7.544117000	 5.475547000	 0.657240000
 H	 5.179554000	 9.433881000	 8.815282000
 C	 1.812501000	 12.633330000	 1.777906000
 H	 1.076321000	 12.178822000	 2.447558000
 H	 1.904641000	 13.698074000	 2.010048000
 H	 1.457037000	 12.529410000	 0.749488000
 C	 4.176836000	 12.485077000	 0.844853000
 H	 5.167624000	 12.030445000	 0.951177000
 H	 3.792269000	 12.259106000	-0.151562000
 H	 4.276548000	 13.567356000	 0.946174000
 S	 6.240706000	 8.898828000	 6.271172000
 O	 6.298301000	 9.988478000	 7.286161000
 O	 5.903089000	 9.263087000	 4.873066000
 C	 7.809380000	 8.045810000	 6.261733000
 C	 8.605177000	 8.078777000	 7.409953000
 C	 8.171884000	 7.320267000	 5.122778000
 C	 9.801833000	 7.360669000	 7.410130000
 H	 8.302788000	 8.661339000	 8.273528000
 C	 9.369114000	 6.607986000	 5.141792000
 H	 7.526707000	 7.303826000	 4.252434000
 C	 10.178856000	 6.625732000	 6.282361000
 H	 10.437878000	 7.377509000	 8.289980000
 H	 9.665280000	 6.035763000	 4.267706000
 H	 11.109370000	 6.065474000	 6.291574000
 H	 1.170685000	 8.899150000	 6.079798000
 N	-0.095156000	 9.089792000	 6.099693000
 C	-0.366379000	 10.549743000	 6.161255000
 C	-0.670366000	 8.495063000	 4.865844000
 C	-0.552453000	 8.394460000	 7.317327000
 C	 0.109786000	 11.225308000	 4.880904000
 H	-1.444232000	 10.705475000	 6.300096000
 H	 0.168289000	 10.957555000	 7.022263000
 C	-0.178473000	 9.261046000	 3.640916000
 H	-0.350624000	 7.449124000	 4.812026000
 H	-1.765615000	 8.529561000	 4.927789000
 H	-0.276107000	 7.338526000	 7.247695000
 H	-0.053968000	 8.838697000	 8.183229000
 H	-1.638601000	 8.482946000	 7.432638000
 O	-0.501376000	 10.645665000	 3.727950000
 H	-0.170048000	 12.281083000	 4.894547000
 H	 1.202888000	 11.158762000	 4.802006000
 H	-0.665959000	 8.873183000	 2.742058000
 H	 0.907949000	 9.134574000	 3.534594000

-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

