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

TS_proS_base_v2_SP

1 1
 C	 4.302857000	 12.398172000	 5.600237000
 H	 5.179664000	 11.904935000	 6.023180000
 N	 3.734712000	 11.508225000	 4.550167000
 O	 3.985627000	 13.488225000	 3.525479000
 Cu	 3.464652000	 9.446614000	 4.770945000
 C	 4.696993000	 13.650785000	 4.790815000
 H	 4.391548000	 14.599309000	 5.232065000
 H	 5.766534000	 13.675594000	 4.564525000
 N	 2.870486000	 9.339158000	 2.802280000
 O	 2.072337000	 10.037931000	 0.827466000
 C	 3.568581000	 12.202576000	 3.489028000
 C	 2.883045000	 11.818499000	 2.192660000
 C	 2.626863000	 10.330224000	 2.020013000
 C	 1.794278000	 8.608856000	 0.824515000
 H	 2.157198000	 8.196728000	-0.117490000
 H	 0.710805000	 8.481540000	 0.898211000
 C	 2.548016000	 8.091773000	 2.076722000
 H	 1.879574000	 7.489209000	 2.697321000
 C	 2.698530000	 8.571974000	 6.539159000
 C	 3.853206000	 8.195027000	 6.760286000
 C	 5.183459000	 7.682610000	 7.061678000
 C	 5.454993000	 6.327802000	 6.420937000
 C	 5.484750000	 7.746421000	 8.589053000
 O	 5.088061000	 8.949592000	 9.204785000
 H	 6.551865000	 7.545437000	 8.754661000
 H	 4.916115000	 6.938529000	 9.058242000
 C	 6.307031000	 5.389667000	 7.023476000
 C	 6.037728000	 3.896847000	 5.135241000
 C	 6.590184000	 4.180744000	 6.385555000
 C	 4.900440000	 6.031091000	 5.166440000
 C	 5.190895000	 4.827148000	 4.527319000
 H	 4.252936000	 6.752289000	 4.680891000
 H	 6.768952000	 5.591707000	 7.982846000
 H	 7.250610000	 3.465123000	 6.867140000
 H	 6.265706000	 2.958574000	 4.636838000
 H	 4.760876000	 4.625413000	 3.551710000
 C	 3.255805000	 12.585714000	 6.683379000
 C	 3.264753000	 11.733968000	 7.794098000
 C	 2.212445000	 13.512084000	 6.543947000
 C	 2.253217000	 11.807157000	 8.754389000
 H	 4.045800000	 10.988669000	 7.892679000
 C	 1.205675000	 13.594395000	 7.508058000
 H	 2.172534000	 14.165171000	 5.675585000
 C	 1.222107000	 12.740058000	 8.615447000
 H	 2.272992000	 11.132887000	 9.606376000
 H	 0.404785000	 14.319447000	 7.390431000
 H	 0.436572000	 12.802633000	 9.363893000
 C	 3.792031000	 7.276607000	 1.753274000
 C	 3.628179000	 6.001496000	 1.190955000
 C	 5.084948000	 7.767517000	 1.962995000
 C	 4.737817000	 5.237725000	 0.826630000
 H	 2.625487000	 5.610401000	 1.030591000
 C	 6.196863000	 6.998261000	 1.604474000
 H	 5.225240000	 8.739144000	 2.422082000
 C	 6.028562000	 5.735919000	 1.033256000
 H	 4.595705000	 4.254233000	 0.386559000
 H	 7.196105000	 7.391547000	 1.772175000
 H	 6.894365000	 5.141385000	 0.754631000
 H	 5.630344000	 9.656559000	 8.808781000
 C	 1.515973000	 12.559228000	 2.165484000
 H	 0.888974000	 12.255675000	 3.010476000
 H	 1.683199000	 13.637888000	 2.224904000
 H	 0.989297000	 12.335605000	 1.234508000
 C	 3.763539000	 12.279490000	 0.999376000
 H	 4.727503000	 11.759288000	 1.005413000
 H	 3.255569000	 12.066328000	 0.056781000
 H	 3.944846000	 13.353699000	 1.068132000
 S	 6.397924000	 8.941307000	 6.215134000
 O	 6.541436000	 10.111604000	 7.126535000
 O	 5.900962000	 9.182774000	 4.836656000
 C	 7.975417000	 8.116216000	 6.095884000
 C	 8.885666000	 8.244159000	 7.148357000
 C	 8.234842000	 7.322771000	 4.974211000
 C	 10.095309000	 7.553036000	 7.067410000
 H	 8.658222000	 8.876690000	 7.999664000
 C	 9.447625000	 6.639762000	 4.911321000
 H	 7.500691000	 7.235199000	 4.181588000
 C	 10.372322000	 6.752896000	 5.954994000
 H	 10.820014000	 7.642279000	 7.871069000
 H	 9.668274000	 6.017235000	 4.049457000
 H	 11.314596000	 6.215290000	 5.900457000
 H	 1.367471000	 8.880904000	 6.352500000
 N	 0.162208000	 9.162227000	 6.012010000
 C	 0.340329000	 10.551969000	 5.508546000
 C	-0.621514000	 9.021349000	 7.268341000
 C	-0.068665000	 8.120125000	 4.976251000
 H	 0.870763000	 10.466422000	 4.555623000
 C	-0.903073000	 11.424636000	 5.360542000
 H	-0.392359000	 9.903892000	 7.873971000
 C	-2.131311000	 8.836264000	 7.124429000
 H	 0.912528000	 7.946360000	 4.515284000
 H	-0.334730000	 7.200918000	 5.506811000
 C	-1.088069000	 8.424817000	 3.881227000
 H	-1.644661000	 10.998015000	 4.680752000
 H	-1.380580000	 11.608638000	 6.327771000
 H	-0.595816000	 12.398089000	 4.961700000
 H	-2.610220000	 9.672954000	 6.609774000
 H	-2.373778000	 7.914984000	 6.584629000
 H	-2.572772000	 8.756467000	 8.124737000
 H	-1.152001000	 7.559404000	 3.210989000
 H	-2.087224000	 8.613604000	 4.282923000
 H	-0.786863000	 9.288826000	 3.279439000
 H	-0.199305000	 8.155234000	 7.793311000
 H	 1.032507000	 11.032418000	 6.204582000

-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

