%nprocshared=24
%mem=110GB
#p opt freq=noraman wb97xd/genecp nosymm scf=yqc scrf=(pcm,solvent=dichloromethane)

IPrOEtCu catalyst

1 1
 N                  1.16426300    0.07958200    0.78802800
 N                 -1.23247500    0.16675300    0.78453700
 C                  0.63420300    0.06763800    2.09569500
 C                 -0.70452300    0.10879000    2.09304300
 H                  1.30530900    0.04018500    2.94216600
 H                 -1.38119500    0.11773500    2.93549900
 C                  2.53872900   -0.18296900    0.48345100
 C                  2.93977700   -1.50869700    0.23713300
 C                  3.45003100    0.89012300    0.44239900
 C                  4.28226200   -1.74378700   -0.07043600
 C                  1.96917900   -2.67583600    0.31867200
 C                  4.78280200    0.60348400    0.14015200
 C                  3.02215600    2.31060500    0.77862600
 H                  4.61637900   -2.75968000   -0.26409800
 C                  5.19593500   -0.69879000   -0.11982400
 H                  0.97898100   -2.27252200    0.54212700
 C                  1.87271400   -3.43035300   -1.01136000
 C                  2.33906200   -3.62572100    1.46436000
 H                  5.51172500    1.40782800    0.11041600
 H                  1.93772400    2.37276200    0.65574500
 C                  3.65060400    3.36346000   -0.14088300
 C                  3.34061200    2.62098000    2.24895600
 H                  6.23736600   -0.89934600   -0.35489900
 H                  1.12749200   -4.23061700   -0.94588100
 H                  1.58090900   -2.75770900   -1.83135300
 H                  2.83019400   -3.88571300   -1.28898400
 H                  3.31677300   -4.09255700    1.29650500
 H                  1.59362000   -4.42494100    1.54960400
 H                  2.37706400   -3.09139400    2.41981000
 H                  4.73251700    3.44871300    0.01224800
 H                  3.21505900    4.34607200    0.07153200
 H                  3.47480900    3.13563600   -1.19829700
 H                  4.42078100    2.56920600    2.43262000
 H                  2.84814600    1.91153000    2.92263500
 H                  2.99906400    3.62956100    2.50915900
 C                 -2.60909100   -0.08590300    0.47914200
 C                 -3.50234800    0.99577500    0.39162000
 C                 -3.02958100   -1.41446800    0.27940400
 C                 -4.83641400    0.72022500    0.08030400
 C                 -3.06186500    2.43064000    0.62852000
 C                 -4.37166900   -1.64024000   -0.03191200
 C                 -2.07446700   -2.59008000    0.40327900
 H                 -5.54623300    1.53992300    0.00638900
 C                 -5.26872500   -0.58293600   -0.13339900
 H                 -1.99374600    2.42268600    0.85586400
 C                 -3.25376200    3.28119200   -0.63287300
 C                 -3.79323600    3.04482200    1.82885900
 H                 -4.71939900   -2.65766600   -0.19083300
 H                 -1.08440400   -2.19352900    0.64036200
 C                 -1.95958800   -3.36701000   -0.91272300
 C                 -2.47607700   -3.51829700    1.55583100
 H                 -6.31013500   -0.77657900   -0.37433800
 H                 -2.87116200    4.29505000   -0.46822000
 H                 -2.71527300    2.84801000   -1.48292100
 H                 -4.31316700    3.36239600   -0.90481200
 H                 -4.87325000    3.11042000    1.65141200
 H                 -3.42288800    4.05885100    2.01861600
 H                 -3.63490700    2.44999700    2.73551300
 H                 -2.91659100   -3.81746600   -1.20013600
 H                 -1.22376000   -4.17317600   -0.81779900
 H                 -1.64508600   -2.71124300   -1.73855400
 H                 -3.45421600   -3.97965100    1.37596900
 H                 -2.52811000   -2.96888300    2.50200200
 H                 -1.73955800   -4.32241700    1.66819500
 P                 -0.02856900    0.33910700   -0.37352800
 O                 -0.06610500    1.93849900   -0.72329700
 C                  0.52069000    2.39216400   -1.95682200
 H                 -0.02799000    1.95011600   -2.79887600
 H                  1.56422600    2.06095700   -2.01141400
 C                  0.43919100    3.90131400   -1.98523200
 H                  0.89256900    4.27797000   -2.90804700
 H                 -0.60219200    4.23525500   -1.94647800
 H                  0.97652700    4.33069500   -1.13399400
 Cu                -0.01099000   -0.97317700   -2.18403400

-C -N -O -P -H 
6-31g(d)
*****
-Cu 0
lanl2dz 
F  1  1.0
3.525    1.0000
*****

-Cu 0    
lanl2dz 



 
