%nprocshared=12
%mem=20GB
#p opt freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

Product_R_v2

0 1
 C	 3.776567000	 8.138476000	 5.284901000
 C	 4.313707000	 7.301839000	 6.012438000
 C	 5.152440000	 6.418454000	 6.791084000
 C	 5.545321000	 5.125698000	 6.084758000
 C	 4.615510000	 6.194827000	 8.240962000
 O	 4.115558000	 7.361311000	 8.859767000
 H	 5.399405000	 5.730856000	 8.856020000
 H	 3.786623000	 5.484610000	 8.163362000
 C	 6.113258000	 4.050989000	 6.789469000
 C	 6.324576000	 2.776657000	 4.740299000
 C	 6.493966000	 2.885653000	 6.122672000
 C	 5.388595000	 5.009645000	 4.695004000
 C	 5.772505000	 3.844709000	 4.030105000
 H	 4.962184000	 5.836205000	 4.136628000
 H	 6.277951000	 4.118550000	 7.857840000
 H	 6.927404000	 2.064045000	 6.686910000
 H	 6.621271000	 1.868153000	 4.222481000
 H	 5.634218000	 3.776370000	 2.955084000
 H	 4.822090000	 8.031803000	 8.803852000
 S	 6.809160000	 7.398862000	 7.069035000
 O	 6.520156030	 8.661009530	 7.786733110
 O	 7.474862230	 7.488493200	 5.734591440
 C	 7.834483500	 6.370934020	 8.120531750
 C	 7.770681480	 6.539490560	 9.505535210
 C	 8.651551230	 5.403089860	 7.531994620
 C	 8.562980820	 5.723916400	 10.315981810
 H	 7.125616170	 7.298066570	 9.935227130
 C	 9.433490840	 4.591294460	 8.352817400
 H	 8.658426250	 5.283840640	 6.457627340
 C	 9.390606870	 4.753423390	 9.741229870
 H	 8.533460220	 5.847072140	 11.394702880
 H	 10.064793970	 3.829857320	 7.903722340
 H	 10.000916410	 4.119491410	 10.378750490
 H	 3.310052340	 8.865108580	 4.653023510

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

-Cu 0
LANL2DZ


