%nprocshared=24
%mem=120GB
#p opt=(ts,calcfc,noeigentest,maxstep=3) freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

TS_proS_base_v4

1 1
 C	 4.278880000	 12.351865000	 5.450629000
 H	 5.099934000	 11.775261000	 5.880314000
 N	 3.719971000	 11.563443000	 4.324554000
 O	 4.357611000	 13.489112000	 3.365126000
 Cu	 3.333759000	 9.516011000	 4.456299000
 C	 4.802356000	 13.632339000	 4.746761000
 H	 4.381576000	 14.559560000	 5.139097000
 H	 5.892920000	 13.695258000	 4.736767000
 N	 3.153379000	 9.460901000	 2.400423000
 O	 2.631233000	 10.213787000	 0.355314000
 C	 3.804841000	 12.263856000	 3.256448000
 C	 3.292505000	 11.946070000	 1.864521000
 C	 3.024713000	 10.472391000	 1.617930000
 C	 2.315065000	 8.792340000	 0.300449000
 H	 2.729297000	 8.390975000	-0.624365000
 H	 1.225548000	 8.694691000	 0.301712000
 C	 2.964603000	 8.238412000	 1.590028000
 H	 2.273940000	 7.570090000	 2.111665000
 C	 2.495524000	 8.546673000	 6.054698000
 C	 3.585840000	 8.067480000	 6.381451000
 C	 4.852506000	 7.494431000	 6.805403000
 C	 5.232922000	 6.231340000	 6.046943000
 C	 4.900379000	 7.348379000	 8.359094000
 O	 4.338617000	 8.433030000	 9.056510000
 H	 5.938082000	 7.161971000	 8.669148000
 H	 4.313147000	 6.461088000	 8.611936000
 C	 6.019794000	 5.232564000	 6.641203000
 C	 6.017066000	 3.969438000	 4.575101000
 C	 6.403264000	 4.107485000	 5.909946000
 C	 4.847280000	 6.082047000	 4.706926000
 C	 5.237522000	 4.961458000	 3.975405000
 H	 4.253459000	 6.853321000	 4.230086000
 H	 6.353586000	 5.326319000	 7.668258000
 H	 7.011120000	 3.342957000	 6.385665000
 H	 6.322556000	 3.096145000	 4.005167000
 H	 4.939469000	 4.873606000	 2.935824000
 C	 3.227915000	 12.593953000	 6.516280000
 C	 3.397324000	 12.074340000	 7.803807000
 C	 2.076658000	 13.340508000	 6.227119000
 C	 2.442654000	 12.313327000	 8.796052000
 H	 4.283449000	 11.487512000	 8.026324000
 C	 1.119654000	 13.576958000	 7.214494000
 H	 1.928542000	 13.739382000	 5.226093000
 C	 1.303770000	 13.067330000	 8.504768000
 H	 2.588209000	 11.906757000	 9.792929000
 H	 0.232140000	 14.158553000	 6.979521000
 H	 0.560844000	 13.254279000	 9.275462000
 C	 4.286723000	 7.517795000	 1.349312000
 C	 4.281438000	 6.339398000	 0.587548000
 C	 5.502524000	 8.001556000	 1.845157000
 C	 5.472300000	 5.666421000	 0.310641000
 H	 3.340119000	 5.952718000	 0.202202000
 C	 6.695090000	 7.324145000	 1.570634000
 H	 5.517818000	 8.893852000	 2.460479000
 C	 6.685719000	 6.159145000	 0.802160000
 H	 5.452727000	 4.757589000	-0.284959000
 H	 7.632002000	 7.712376000	 1.961594000
 H	 7.613793000	 5.635464000	 0.589457000
 H	 4.856721000	 9.220860000	 8.808843000
 C	 1.969522000	 12.736335000	 1.668304000
 H	 1.212085000	 12.408022000	 2.386377000
 H	 2.155204000	 13.804025000	 1.814282000
 H	 1.590160000	 12.580625000	 0.655240000
 C	 4.345402000	 12.402963000	 0.818018000
 H	 5.286974000	 11.859068000	 0.950066000
 H	 3.971247000	 12.217746000	-0.190720000
 H	 4.539910000	 13.471059000	 0.930732000
 S	 6.161774000	 8.852432000	 6.343561000
 O	 6.125583000	 9.880291000	 7.421377000
 O	 5.900515000	 9.285284000	 4.950319000
 C	 7.754064000	 8.044620000	 6.379328000
 C	 8.493238000	 8.052750000	 7.564811000
 C	 8.194971000	 7.383098000	 5.228732000
 C	 9.714304000	 7.377305000	 7.591779000
 H	 8.128922000	 8.585172000	 8.436825000
 C	 9.415620000	 6.712920000	 5.274553000
 H	 7.590994000	 7.382763000	 4.328473000
 C	 10.170503000	 6.708177000	 6.452386000
 H	 10.307421000	 7.376435000	 8.501274000
 H	 9.773727000	 6.190941000	 4.392249000
 H	 11.119865000	 6.181152000	 6.481590000
 H	 1.178869000	 8.804695000	 6.122803000
 N	-0.124043000	 8.977272000	 6.277267000
 C	-0.503499000	 9.711530000	 5.036857000
 C	-0.271581000	 9.865394000	 7.464334000
 C	-0.725394000	 7.627777000	 6.420818000
 H	 0.118781000	 10.613953000	 5.028192000
 C	-0.254780000	 8.919389000	 3.754461000
 H	-1.326735000	 10.143563000	 7.584631000
 C	 0.286074000	 9.270908000	 8.754128000
 H	-0.417185000	 7.046196000	 5.547747000
 H	-0.248693000	 7.158970000	 7.285553000
 C	-2.244901000	 7.606592000	 6.569851000
 H	 0.763583000	 8.517761000	 3.730640000
 H	-0.962000000	 8.093447000	 3.628716000
 H	-0.371488000	 9.591460000	 2.897017000
 H	-0.295934000	 8.413519000	 9.107109000
 H	 1.330698000	 8.964361000	 8.634802000
 H	 0.250029000	 10.038206000	 9.534843000
 H	-2.585389000	 6.568933000	 6.658054000
 H	-2.572226000	 8.142262000	 7.467237000
 H	-2.746501000	 8.049955000	 5.702763000
 H	 0.281173000	 10.778672000	 7.224883000
 H	-1.549948000	 10.036009000	 5.100281000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


