%nprocshared=20
%mem=60GB
%chk=TS3_4triplet_propa11for_oss.chk
#p b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 6      -0.765401      -0.587509       3.020088
 7      -0.400364      -0.303323       1.764272
 7       0.811271       0.290688       1.839243
 6       1.200356       0.386768       3.129715
 6       0.212510      -0.167591       3.930553
 29      -1.226977      -0.644046      -0.070819
 8      -3.237730      -0.129005       0.270198
 6      -3.445491      -0.588029      -0.898726
 8      -4.603970      -0.387953      -1.559721
 6      -5.597336       0.404651      -0.921904
 6      -6.789250      -0.467883      -0.494040
 17      -6.276603      -1.702697       0.695124
 5       1.550080       0.767694       0.559872
 7       0.708552       1.863739      -0.122291
 7      -0.561587       1.613736      -0.507012
 6      -1.026456       2.771750      -0.984595
 6      -0.057650       3.788443      -0.916998
 6       1.039537       3.158798      -0.354671
 6      -2.425989       2.889883      -1.481815
 9      -2.799450       1.839004      -2.268171
 6      -2.070805      -1.254443       3.313669
 9      -3.116979      -0.387177       3.338522
 7       0.654735      -1.225893      -0.730601
 6       1.138968      -2.211135      -1.496905
 6       2.522068      -2.075043      -1.671105
 6       2.841348      -0.938517      -0.942653
 7       1.709166      -0.452202      -0.387818
 6       0.248444      -3.276916      -2.047002
 9      -0.590328      -3.787463      -1.108709
 7      -2.462207      -1.251715      -1.465588
 17      -8.008713       0.629969       0.254187
 17      -7.523531      -1.281422      -1.920647
 9      -3.353120       2.955970      -0.480742
 9      -2.581403       4.019674      -2.227798
 9      -0.532787      -2.838609      -3.076654
 9       0.991493      -4.308160      -2.535812
 9      -2.371791      -2.216233       2.398507
 9      -2.031456      -1.854480       4.536976
 6      -1.648183      -0.199510      -4.490664
 6      -0.383271       0.284847      -3.863832
 1      -0.151593       4.814610      -1.237388
 1       2.022404       3.531534      -0.105551
 1       0.198279      -0.267641       5.004781
 1       2.148791       0.836692       3.383889
 1       3.181518      -2.720189      -2.230659
 1       3.789188      -0.449208      -0.772787
 1       2.630819       1.195796       0.848295
 1      -5.194827       0.907221      -0.041389
 1      -5.950291       1.138315      -1.649552
 1      -2.455333      -1.357971      -2.476450
 1      -2.556014       0.391039      -4.401724
 1      -1.677611      -1.083912      -5.119242
 6       0.000788       1.712143      -4.302207
 1      -0.490480       0.287072      -2.768884
 1       0.438551      -0.405457      -4.088919
 1       0.905013       2.051406      -3.781506
 1       0.188927       1.757808      -5.381283
 1      -0.803752       2.420625      -4.074564

-F 0
LANL2DZ
P    1   1.00
      0.2733000              1.0000000
****
-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-Cl 0
LANL2DZ
P    1   1.00
      0.0467                 1.0
D    1   1.00
      0.6480                 1.0
****
-C -N -H -B -O 0
6-31G(d)
****

-Cu -Br -Cl -F 0
LANL2DZ

--link1--
%nprocshared=20
%mem=60GB
%chk=TS3_4triplet_propa11for_oss.chk
#p opt freq ub3lyp/genecp guess=(read,mix) scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 6      -0.765401      -0.587509       3.020088
 7      -0.400364      -0.303323       1.764272
 7       0.811271       0.290688       1.839243
 6       1.200356       0.386768       3.129715
 6       0.212510      -0.167591       3.930553
 29      -1.226977      -0.644046      -0.070819
 8      -3.237730      -0.129005       0.270198
 6      -3.445491      -0.588029      -0.898726
 8      -4.603970      -0.387953      -1.559721
 6      -5.597336       0.404651      -0.921904
 6      -6.789250      -0.467883      -0.494040
 17      -6.276603      -1.702697       0.695124
 5       1.550080       0.767694       0.559872
 7       0.708552       1.863739      -0.122291
 7      -0.561587       1.613736      -0.507012
 6      -1.026456       2.771750      -0.984595
 6      -0.057650       3.788443      -0.916998
 6       1.039537       3.158798      -0.354671
 6      -2.425989       2.889883      -1.481815
 9      -2.799450       1.839004      -2.268171
 6      -2.070805      -1.254443       3.313669
 9      -3.116979      -0.387177       3.338522
 7       0.654735      -1.225893      -0.730601
 6       1.138968      -2.211135      -1.496905
 6       2.522068      -2.075043      -1.671105
 6       2.841348      -0.938517      -0.942653
 7       1.709166      -0.452202      -0.387818
 6       0.248444      -3.276916      -2.047002
 9      -0.590328      -3.787463      -1.108709
 7      -2.462207      -1.251715      -1.465588
 17      -8.008713       0.629969       0.254187
 17      -7.523531      -1.281422      -1.920647
 9      -3.353120       2.955970      -0.480742
 9      -2.581403       4.019674      -2.227798
 9      -0.532787      -2.838609      -3.076654
 9       0.991493      -4.308160      -2.535812
 9      -2.371791      -2.216233       2.398507
 9      -2.031456      -1.854480       4.536976
 6      -1.648183      -0.199510      -4.490664
 6      -0.383271       0.284847      -3.863832
 1      -0.151593       4.814610      -1.237388
 1       2.022404       3.531534      -0.105551
 1       0.198279      -0.267641       5.004781
 1       2.148791       0.836692       3.383889
 1       3.181518      -2.720189      -2.230659
 1       3.789188      -0.449208      -0.772787
 1       2.630819       1.195796       0.848295
 1      -5.194827       0.907221      -0.041389
 1      -5.950291       1.138315      -1.649552
 1      -2.455333      -1.357971      -2.476450
 1      -2.556014       0.391039      -4.401724
 1      -1.677611      -1.083912      -5.119242
 6       0.000788       1.712143      -4.302207
 1      -0.490480       0.287072      -2.768884
 1       0.438551      -0.405457      -4.088919
 1       0.905013       2.051406      -3.781506
 1       0.188927       1.757808      -5.381283
 1      -0.803752       2.420625      -4.074564

-F 0
LANL2DZ
P    1   1.00
      0.2733000              1.0000000
****
-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-Cl 0
LANL2DZ
P    1   1.00
      0.0467                 1.0
D    1   1.00
      0.6480                 1.0
****
-C -N -H -B -O 0
6-31G(d)
****

-Cu -Br -Cl -F 0
LANL2DZ

