%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      -0.599125      -0.675378      -0.953513
 7       1.753292      -0.445515      -1.171389
 7       2.207293       0.141843      -0.026001
 7      -0.415757       1.421697      -1.110727
 7       0.553679       2.023150      -0.356393
 7      -0.517588      -0.383870       1.209756
 7       0.362529       0.544115       1.680980
 5       1.358040       1.222808       0.701454
 6       2.714298      -1.260477      -1.590049
 6       3.816318      -1.244179      -0.711441
 6       3.441528      -0.332178       0.273018
 6      -0.889794       2.343509      -1.946237
 6      -0.238265       3.576184      -1.751921
 6       0.672883       3.320009      -0.731214
 6      -1.280741      -0.755784       2.232970
 6      -0.910620      -0.070294       3.406587
 6       0.141579       0.748975       3.001451
 1       2.067285       1.953310       1.307174
 7      -2.992881      -1.625033      -2.196678
 16      -4.663604      -1.401168      -2.434956
 8      -5.407909      -2.646193      -2.704699
 8      -4.751722      -0.304934      -3.410099
 6      -5.106060      -0.792805      -0.813083
 6      -5.958021      -1.535808       0.005111
 6      -4.543767       0.410829      -0.369982
 6      -6.254548      -1.056173       1.282557
 1      -6.385322      -2.466147      -0.354185
 6      -4.847471       0.868587       0.906822
 1      -3.878428       0.972933      -1.014506
 6      -5.703118       0.143147       1.754105
 1      -6.924028      -1.625385       1.922205
 1      -4.412479       1.801700       1.255743
 6      -5.982585       0.638200       3.150011
 1      -5.102670       0.492668       3.790630
 1      -6.208988       1.710664       3.153750
 1      -6.820049       0.105131       3.610701
 6       0.901013      -3.477218      -0.168184
 6      -0.172700      -3.620114      -1.091765
 6      -0.268120      -4.835091      -1.827694
 6       0.675170      -5.838974      -1.657964
 6       1.712009      -5.681961      -0.726097
 6       1.813251      -4.503998       0.026906
 1       0.978108      -2.554142       0.397314
 1      -1.068504      -4.957617      -2.550949
 1       0.603810      -6.752488      -2.241084
 1       2.439829      -6.476876      -0.588974
 1       2.612742      -4.388803       0.752861
 6      -1.078284      -2.531018      -1.271833
 6      -2.490490      -2.682390      -1.604791
 35      -1.663364      -0.222823       5.126726
 35       1.127055       1.958462       4.055850
 35      -2.255839       1.922323      -3.169371
 35      -0.537396       5.201065      -2.654614
 35       1.887694       4.529272       0.047368
 35       2.517897      -2.238069      -3.190646
 35       5.420041      -2.225051      -0.832054
 35       4.410272       0.196706       1.799609
 35      -2.657742      -2.023927       2.022068
 6      -3.265592      -3.899874      -1.151607
 1      -4.138538      -3.607030      -0.560733
 1      -3.642973      -4.444282      -2.022644
 1      -2.641081      -4.565970      -0.556677

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



