%nprocshared=20
%mem=40GB
#p wb97xd genecp scrf=(pcm,solvent=dichloromethane)

PhEDAN2-pcm_new

0 1
 C	 0.051047000	 1.060922000	-0.096633000
 C	-1.096610000	 0.127937000	-0.047897000
 C	-1.021285000	-1.140946000	-0.637003000
 C	-2.293277000	 0.517872000	 0.567532000
 C	-2.115786000	-1.998244000	-0.596217000
 H	-0.105691000	-1.456251000	-1.122523000
 C	-3.389918000	-0.337744000	 0.590027000
 H	-2.369385000	 1.493552000	 1.040292000
 C	-3.304874000	-1.601921000	 0.012414000
 H	-2.039673000	-2.979841000	-1.054338000
 H	-4.308808000	-0.016554000	 1.070985000
 H	-4.157930000	-2.272899000	 0.036034000
 C	 1.490973000	 0.786340000	-0.035380000
 N	-0.208997000	 2.347092000	-0.162469000
 N	-0.431835000	 3.453817000	-0.218433000
 O	 2.346022000	 1.650870000	-0.102631000
 O	 1.746525000	-0.515064000	 0.113781000
 C	 3.135368000	-0.887057000	 0.180920000
 H	 3.586882000	-0.401739000	 1.050778000
 H	 3.642873000	-0.521041000	-0.715798000
 C	 3.189058000	-2.395766000	 0.285154000
 H	 4.231963000	-2.720577000	 0.346249000
 H	 2.664918000	-2.742933000	 1.180243000
 H	 2.732119000	-2.862897000	-0.592313000

-C -N -O -P -H 0
cc-pVTZ
****
-Cu 0
cc-pVTZ
F  1  1.0
3.525    1.000
****

















