%nprocshared=8
%mem=20GB
#p opt=(modredundant,maxstep=7) genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

geom_39

0 1
 C	 0.697540000	 3.398020000	 0.731830000
 H	 1.770130000	 3.254210000	 0.889550000
 N	 0.327130000	 2.720620000	-0.538300000
 O	-0.263020000	 4.863580000	-0.871120000
 Cu	 0.226920000	 0.621320000	-0.634690000
 C	 0.370650000	 4.885990000	 0.440410000
 H	-0.333710000	 5.331360000	 1.146290000
 H	 1.264190000	 5.511780000	 0.366040000
 N	-0.680280000	 0.888810000	-2.483730000
 O	-1.283260000	 1.830880000	-4.432470000
 C	-0.201580000	 3.589110000	-1.315900000
 C	-0.761200000	 3.412130000	-2.712170000
 C	-0.875920000	 1.964480000	-3.152040000
 C	-1.252880000	 0.406540000	-4.735630000
 H	-0.433950000	 0.233810000	-5.440350000
 H	-2.203090000	 0.139540000	-5.199980000
 C	-1.019100000	-0.263990000	-3.359020000
 H	-1.947400000	-0.699140000	-2.974390000
 C	 0.699530000	-0.756490000	 0.578210000
 C	 0.993170000	-1.621120000	 1.403870000
 C	 1.300210000	-2.662240000	 2.369450000
 C	 0.131420000	-3.464770000	 2.929610000
 C	 2.242520000	-2.117460000	 3.477120000
 O	 3.563230000	-2.291480000	 2.936680000
 H	 2.172510000	-2.695310000	 4.403750000
 H	 2.079980000	-1.064850000	 3.683630000
 O	 2.261540000	-3.621800000	 1.707940000
 C	 3.522550000	-3.238030000	 1.971950000
 O	 4.505900000	-3.691940000	 1.440270000
 C	 0.378500000	-4.656180000	 3.627260000
 C	-1.990430000	-4.912470000	 4.060270000
 C	-0.677850000	-5.383670000	 4.177040000
 C	-1.183980000	-3.006270000	 2.798330000
 C	-2.239620000	-3.726450000	 3.365890000
 H	-1.379960000	-2.095390000	 2.241280000
 H	 1.398280000	-5.017470000	 3.735650000
 H	-0.474410000	-6.306720000	 4.714140000
 H	-2.815930000	-5.491790000	 4.472290000
 H	-3.257630000	-3.373260000	 3.231380000
 C	-0.063230000	 2.776500000	 1.887750000
 C	 0.614810000	 2.081150000	 2.893410000
 C	-1.463650000	 2.834060000	 1.923630000
 C	-0.088890000	 1.450930000	 3.922620000
 H	 1.698820000	 2.016560000	 2.861750000
 C	-2.170970000	 2.208600000	 2.950380000
 H	-2.002390000	 3.361460000	 1.138810000
 C	-1.484030000	 1.509880000	 3.948990000
 H	 0.454150000	 0.915300000	 4.695260000
 H	-3.257230000	 2.245930000	 2.958420000
 H	-2.035650000	 1.004810000	 4.738700000
 C	 0.062490000	-1.323700000	-3.345900000
 C	-0.258400000	-2.659050000	-3.087000000
 C	 1.400830000	-0.974240000	-3.578750000
 C	 0.740550000	-3.636470000	-3.054440000
 H	-1.293290000	-2.935630000	-2.895590000
 C	 2.399600000	-1.948220000	-3.550930000
 H	 1.658650000	 0.065420000	-3.766960000
 C	 2.071900000	-3.282410000	-3.285870000
 H	 0.477450000	-4.671920000	-2.852200000
 H	 3.435710000	-1.662720000	-3.710220000
 H	 2.852400000	-4.038860000	-3.244550000
 C	-2.185660000	 4.030230000	-2.763810000
 H	-2.598940000	 3.922380000	-3.768880000
 H	-2.851480000	 3.528260000	-2.052360000
 H	-2.139760000	 5.092030000	-2.513400000
 C	 0.179480000	 4.160350000	-3.696020000
 H	 1.179010000	 3.712350000	-3.695920000
 H	-0.226580000	 4.114060000	-4.708830000
 H	 0.263590000	 5.209100000	-3.398390000

D 3 5 21 23 F
D 20 22 23 21 F
B 21 27 F

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

-Cu 0
LANL2DZ


