%mem=23800MB
%nproc=8
#p B3LYP/GENecp empiricaldispersion=GD3 nosymm SCRF(SMD,solv=dichloromethane) gfinput gfprint pop=full scf=xqc 

Single Point Nitrene-copper project 

0 1
 29      -1.248452       0.520525       0.201639
 7       0.184958      -0.385575       1.452580
 7       1.381857      -0.791109       0.940218
 7       0.192885      -2.684735      -0.672617
 7       0.620657      -1.565516      -1.323552
 7       0.218550       1.404761      -0.938117
 7       1.454584       0.822861      -1.002619
 5       1.652441      -0.654619      -0.579441
 6       0.209271      -0.652776       2.754623
 6       1.429157      -1.248848       3.124143
 6       2.141937      -1.317501       1.928529
 6      -0.531350      -3.367999      -1.547071
 6      -0.600410      -2.716082      -2.794924
 6       0.167371      -1.569459      -2.605379
 6       0.343888       2.637075      -1.427787
 6       1.672435       2.889535      -1.818080
 6       2.341407       1.704641      -1.523694
 1       2.770594      -0.982712      -0.820483
 35       2.382133       4.462915      -2.571326
 35       4.162613       1.323459      -1.803497
 35      -1.349712      -5.004050      -1.051829
 35      -1.531198      -3.244719      -4.348202
 35       0.581329      -0.257374      -3.897910
 35      -1.257084      -0.216695       3.860585
 35       1.976053      -1.815259       4.835608
 35       3.874466      -2.007363       1.666141
 35      -1.140940       3.789128      -1.538671
 6      -8.312988       0.097396       1.811601
 6      -7.192490      -0.412777       2.378251
 6      -5.781028       0.834505       0.683479
 6      -7.022415       1.451391       0.201507
 6      -8.206406       1.047042       0.705751
 1      -7.257408      -1.022442       3.275050
 1      -6.951004       2.214849      -0.566224
 1      -9.125559       1.479440       0.318839
 16      -4.244944       1.768971       0.493974
 8      -4.258893       2.461655      -0.798107
 8      -3.847424       2.495020       1.703168
 7      -3.222513       0.357457       0.363077
 6      -5.414585      -0.625424       0.448242
 6      -6.246617      -1.535695      -0.397673
 6      -6.446177      -1.220253      -1.748779
 6      -6.770427      -2.725533       0.120806
 6      -7.159777      -2.089628      -2.574841
 1      -6.041606      -0.292787      -2.146276
 6      -7.484499      -3.595186      -0.706335
 1      -6.620091      -2.967732       1.168602
 6      -7.679847      -3.278438      -2.053545
 1      -7.310623      -1.838988      -3.621254
 1      -7.887166      -4.518355      -0.298742
 1      -8.236614      -3.955419      -2.695851
 6      -3.931977      -0.729528       0.303732
 6      -5.843670      -0.140290       1.857814
 1      -5.039982      -0.124130       2.590648
 6      -9.690166      -0.220441       2.329404
 1      -9.653413      -0.882279       3.200077
 1      -10.22621       0.695282       2.610701
 1      -10.28776      -0.712105       1.550243
 6      -3.290033      -2.055302       0.086970
 1      -2.214950      -2.005835       0.267160
 1      -3.748074      -2.810278       0.733323
 1      -3.465884      -2.367846      -0.949332

Cu
S   1   1.00
      8.1760000              1.0000000        
S   1   1.00
      2.5680000              1.0000000        
S   1   1.00
      0.9587000              1.0000000        
S   1   1.00
      0.1153000              1.0000000        
S   1   1.00
      0.0396000              1.0000000        
P   1   1.00
     25.6300000              1.0000000        
P   1   1.00
      3.1660000              1.0000000        
P   1   1.00
      1.0230000              1.0000000        
P   1   1.00
      0.0860000              1.0000000        
P   1   1.00
      0.0240000              1.0000000        
D   3   1.00
     41.3400000              0.0465424        
     11.4200000              0.2227824        
      3.8390000              0.4539059        
D   1   1.00
      1.2300000              1.0000000        
D   1   1.00
      0.3102000              1.0000000    
F   1   1.00
      3.5250000              1.0000000      
****
Br
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-C -N -H -B -O -S 
6-311++G(d,p)
****

Cu
CU-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000        
2     93.2801074            -72.5548282        
2     23.2206669            -12.7450231        
s-ul potential
  4
0    173.1180854              3.0000000        
1    185.2419886             23.8351825        
2     73.1517847            473.8930488        
2     14.6884157            157.6345823        
p-ul potential
  4
0    100.7191369              5.0000000        
1    130.8345665              6.4990936        
2     53.8683720            351.4605395        
2     14.0989469             85.5016036 
Br
LANL2DZ



