%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        1.035044   -0.063196   -0.000215
 7           0       -0.521506    1.144706   -1.074097
 7           0       -1.808642    0.810811   -0.770355
 7           0        0.010518   -1.744993   -0.811908
 7           0       -1.354945   -1.681670   -0.837507
 7           0       -0.391003   -0.294721    1.732095
 7           0       -1.690414   -0.533183    1.390254
 5           0       -2.121905   -0.548576   -0.099052
 6           0       -0.569576    2.279652   -1.762391
 6           0       -1.898747    2.725746   -1.909770
 6           0       -2.652896    1.753513   -1.259799
 6           0        0.359251   -2.819653   -1.511608
 6           0       -0.773932   -3.486732   -2.016343
 6           0       -1.842553   -2.720887   -1.559808
 6           0       -0.312237   -0.450551    3.050354
 6           0       -1.563227   -0.784909    3.603681
 6           0       -2.411259   -0.829102    2.500266
 1           0       -3.285257   -0.757572   -0.159390
 7           0        2.802355    0.834440    0.265182
16           0        3.875703    0.986402   -1.033622
 8           0        4.263819    2.396245   -1.235597
 8           0        3.267434    0.232763   -2.141167
 6           0        5.331792    0.093685   -0.489562
 6           0        6.572177    0.728969   -0.474524
 6           0        5.194009   -1.235524   -0.074747
 6           0        7.691967    0.016548   -0.040521
 1           0        6.655727    1.763375   -0.790147
 6           0        6.319607   -1.927654    0.361130
 1           0        4.218034   -1.709959   -0.077432
 6           0        7.585401   -1.315169    0.382668
 1           0        8.662165    0.506251   -0.028355
 1           0        6.218022   -2.957933    0.693250
 6           0        8.799771   -2.087214    0.834148
 1           0        9.126313   -2.787144    0.053613
 1           0        9.640048   -1.421451    1.055827
 1           0        8.584283   -2.681686    1.729389
 6           0       -0.011885    3.127210    1.550340
 6           0        1.310668    3.506216    1.178853
 6           0        1.552681    4.805633    0.652994
 6           0        0.501332    5.698953    0.520964
 6           0       -0.795506    5.310540    0.887823
 6           0       -1.052568    4.028147    1.396504
 1           0       -0.186751    2.124573    1.920967
 1           0        2.561861    5.076284    0.361789
 1           0        0.678428    6.693603    0.124261
 1           0       -1.615739    6.013411    0.772942
 1           0       -2.064526    3.742250    1.666109
 6           0        2.350567    2.604280    1.322621
 6           0        3.147172    1.584210    1.433670
 6           0        4.191990    1.214210    2.432709
 1           0        4.132557    0.141039    2.638638
 1           0        5.191444    1.420390    2.034256
 1           0        4.063105    1.780989    3.359394
35           0        1.322022   -0.222006    3.964259
35           0        2.170648   -3.292113   -1.733988
35           0        1.001523    3.073203   -2.428678
35           0       -2.515772    4.280680   -2.777620
35           0       -4.524682    1.699718   -1.039360
35           0       -4.254876   -1.221493    2.486936
35           0       -1.992427   -1.098198    5.411942
35           0       -0.834089   -5.050061   -3.067553
35           0       -3.678525   -3.022696   -1.862084

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




