%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_85

0 1
 C	 0.479900000	 3.305750000	 0.820480000
 H	 1.552460000	 3.208210000	 1.005830000
 N	 0.183240000	 2.638220000	-0.473530000
 O	-0.405720000	 4.768160000	-0.830680000
 Cu	 0.137240000	 0.593330000	-0.605290000
 C	 0.095570000	 4.782180000	 0.539490000
 H	-0.702460000	 5.160650000	 1.180990000
 H	 0.949480000	 5.460650000	 0.572370000
 N	-0.722830000	 0.807560000	-2.463290000
 O	-1.138040000	 1.732380000	-4.463170000
 C	-0.306220000	 3.504890000	-1.280200000
 C	-0.756640000	 3.325220000	-2.717370000
 C	-0.855550000	 1.878260000	-3.156230000
 C	-1.226340000	 0.300390000	-4.726800000
 H	-0.515090000	 0.065670000	-5.517620000
 H	-2.239970000	 0.089770000	-5.073750000
 C	-0.904640000	-0.362860000	-3.365960000
 H	-1.763270000	-0.932640000	-2.999280000
 C	 0.550560000	-0.809380000	 0.542190000
 C	 0.785480000	-1.745930000	 1.335570000
 C	 0.973210000	-2.807820000	 2.195210000
 C	-0.140770000	-3.250970000	 3.051510000
 C	 2.375910000	-3.197270000	 2.510060000
 O	 3.345890000	-2.745840000	 1.609210000
 H	 2.444970000	-4.287500000	 2.499330000
 H	 2.635440000	-2.917610000	 3.528030000
 O	 2.822310000	-4.646570000	 0.484940000
 C	 3.636900000	-3.669050000	 0.539930000
 O	 4.620300000	-3.357220000	-0.126650000
 C	-0.010140000	-4.355320000	 3.917860000
 C	-2.270530000	-4.034230000	 4.724780000
 C	-1.045870000	-4.712870000	 4.788990000
 C	-1.313660000	-2.465200000	 3.156520000
 C	-2.358400000	-2.842980000	 3.992370000
 H	-1.386330000	-1.543540000	 2.592850000
 H	 0.929400000	-4.888480000	 4.009980000
 H	-0.924180000	-5.547750000	 5.476150000
 H	-3.094400000	-4.342590000	 5.363560000
 H	-3.240430000	-2.217020000	 4.075530000
 C	-0.280110000	 2.629210000	 1.943770000
 C	 0.405450000	 1.943940000	 2.955290000
 C	-1.681880000	 2.603990000	 1.933840000
 C	-0.296370000	 1.244750000	 3.943510000
 H	 1.491120000	 1.948130000	 2.961000000
 C	-2.384440000	 1.936760000	 2.936220000
 H	-2.227490000	 3.112800000	 1.142880000
 C	-1.691790000	 1.245140000	 3.936200000
 H	 0.246900000	 0.704480000	 4.711820000
 H	-3.472320000	 1.951020000	 2.935760000
 H	-2.239230000	 0.699790000	 4.701550000
 C	 0.333250000	-1.233770000	-3.318040000
 C	 0.294560000	-2.475910000	-2.672860000
 C	 1.563770000	-0.752530000	-3.790150000
 C	 1.469370000	-3.203150000	-2.443930000
 H	-0.645440000	-2.830230000	-2.254570000
 C	 2.722160000	-1.510790000	-3.640790000
 H	 1.612960000	 0.213840000	-4.281630000
 C	 2.680780000	-2.734240000	-2.960180000
 H	 1.465210000	-4.100910000	-1.825930000
 H	 3.662780000	-1.151250000	-4.052630000
 H	 3.596770000	-3.273450000	-2.735420000
 C	-2.160180000	 3.967210000	-2.887550000
 H	-2.491910000	 3.855700000	-3.922900000
 H	-2.893530000	 3.484340000	-2.235050000
 H	-2.118660000	 5.031640000	-2.645230000
 C	 0.275610000	 4.052760000	-3.622540000
 H	 1.262770000	 3.591870000	-3.537660000
 H	-0.048900000	 4.006230000	-4.665210000
 H	 0.352020000	 5.101970000	-3.323470000

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


