%nproc=12
%Mem=12000MB
%Chk=BDh_coop_2_OAcOH_carb_5prod_3ts_4
#p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp  nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 O                 -2.26880400    0.65272600    1.70756300
 C                 -1.05651000    0.65499900    1.31934800
 O                 -0.63791500    0.87450400    0.13188100
 O                 -5.03189000    1.35243300   -1.21904800
 C                 -4.69527900    0.94295800   -2.37687000
 O                 -3.51825700    0.62539400   -2.75811400
 O                 -4.01895800   -0.98778300    0.10035900
 C                 -3.11517500   -1.64598000   -0.50286100
 O                 -2.10481300   -1.16887800   -1.12180600
 C                 -3.21777800   -3.17298100   -0.45478000
 H                 -4.27094300   -3.48295500   -0.40610400
 H                 -2.72432800   -3.62777500   -1.32475200
 H                 -2.71117200   -3.52515900    0.45969900
 C                  0.02355100    0.38361800    2.36443000
 H                  0.56730600   -0.53301200    2.08455900
 H                  0.75342700    1.20871600    2.36468300
 H                 -0.40734900    0.26296800    3.36661500
 C                 -5.81243400    0.82195200   -3.40901000
 H                 -6.48209500    1.69116700   -3.33622400
 H                 -5.40677700    0.73448000   -4.42517500
 H                 -6.40404200   -0.07917600   -3.17489800
 Cu                -1.89580500    0.84518500   -1.51770000
 C                 -0.01763400    2.47101900   -2.99128400
 C                 -2.10042200    3.13535200   -3.52329400
 C                  1.12136100    2.00773600   -2.32052500
 C                  0.01925800    2.81983800   -4.37003300
 C                 -3.44235600    3.54360000   -3.48735000
 C                 -1.32489000    3.25737500   -4.71321800
 C                  2.31683700    1.91295700   -3.05464900
 H                  1.07446900    1.73320900   -1.26919600
 C                  1.21861900    2.72299800   -5.08927900
 C                 -3.99708300    4.10039800   -4.65054100
 H                 -4.04700800    3.41787900   -2.59240700
 C                 -1.89718600    3.79008500   -5.87818300
 C                  2.36796000    2.26988900   -4.41817500
 H                  3.22080400    1.55590000   -2.55744300
 H                  1.25945900    2.99114300   -6.14672700
 C                 -3.23533800    4.21846700   -5.83491800
 H                 -5.03686200    4.43052400   -4.63696300
 H                 -1.30968000    3.89119700   -6.79264300
 H                  3.31175700    2.18865600   -4.96072000
 H                 -3.69477900    4.64505300   -6.72855700
 N                 -1.31980600    2.68050300   -2.43542800
 Cu                -3.75910400    1.07325100    0.32949900
 Ru                -2.98574100    4.75843300   -0.44674300
 Cl                -5.40819900    4.88355600   -0.67533200
 Cl                -2.85646800    7.12864700   -0.85953500
 C                 -1.95809400    5.48897400    2.55964300
 C                 -2.19194200    3.34405300    3.69105400
 C                 -1.37912200    4.31799200    3.08714800
 C                 -3.35055300    5.68753700    2.65013600
 H                 -1.33075100    6.24670300    2.08878200
 C                 -3.58620200    3.54009300    3.76973500
 H                 -1.74901400    2.43089300    4.08976200
 H                 -0.30018700    4.16816800    3.02254000
 C                 -4.16301800    4.70964600    3.25335300
 H                 -3.79578500    6.59319000    2.23733400
 H                 -4.21546500    2.77542600    4.22961400
 H                 -5.24280100    4.85782400    3.30483000
 O                 -3.08604600    2.99453500    0.46332700
 H                 -2.62456900    3.02596700    1.33041800
 C                  0.98982400    4.51197100    0.10321400
 C                 -0.25887400    3.93485400   -0.13064300
 C                 -1.10007500    4.34630000   -1.22122900
 C                 -0.50955800    5.30729000   -2.11792100
 C                  0.80161000    5.84934900   -1.91524000
 C                  1.54199200    5.45118300   -0.79970800
 H                  1.56939300    4.19803200    0.97271900
 H                 -0.60986700    3.13338300    0.50432100
 H                  2.54418800    5.84904600   -0.63155700
 C                 -0.13605700    6.74993700   -3.81511000
 C                 -0.27206700    7.51229200   -4.98150800
 C                  0.81693300    8.31941100   -5.34199700
 C                  1.99529500    8.35672100   -4.55995700
 C                  2.11867700    7.58780600   -3.39313800
 C                  1.04210100    6.76816900   -3.01271900
 H                 -1.18434500    7.47500400   -5.57809200
 H                  0.75264600    8.93047900   -6.24389200
 H                  2.82394300    8.99426900   -4.87285600
 H                  3.03263000    7.62110200   -2.79751200
 N                 -1.04075700    5.86390200   -3.23720100
 H                 -1.98635000    5.70138500   -3.57062900

Ru     0 
S   1   1.00
      2.5650000              1.0000000        
S   1   1.00
      1.5080000              1.0000000        
S   1   1.00
      0.5129000              1.0000000        
S   1   1.00
      0.1362000              1.0000000        
S   1   1.00
      0.0417000              1.0000000        
P   1   1.00
      4.8590000              1.0000000        
P   1   1.00
      1.2190000              1.0000000        
P   1   1.00
      0.4413000              1.0000000        
P   1   1.00
      0.0830000              1.0000000        
P   1   1.00
      0.0250000              1.0000000        
D   2   1.00
      4.1950000              0.0485729        
      1.3770000              0.5105223        
D   1   1.00
      0.4828000              1.0000000        
D   1   1.00
      0.1501000              1.0000000        
F   1   1.00
      1.2350000              1.0000000        
****
Cu     0 
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        
****
O C H N Cl 0
6-311++G**
****

RU     0
RU-ECP     3     28
f-ul potential
  5
0    554.3796303             -0.0515270        
1    155.1066871            -20.1816536        
2     48.4976263           -105.9966915        
2     14.7701594            -42.2166788        
2      5.2077363             -3.7675024        
s-ul potential
  5
0     66.7118060              2.9578344        
1     77.3503632             25.3748707        
2     18.3571445            536.1262372        
2     11.8404727           -651.2057221        
2      8.1179479            381.3816943        
p-ul potential
  5
0     54.9937915              4.9651557        
1     13.9399212             23.8861501        
2     15.2118246            464.4631344        
2     10.5460691           -714.4451788        
2      7.5539486            377.5503594        
d-ul potential
  4
0     60.3444595              3.0352988        
1     45.2100305             23.2901723        
2     19.1190074            146.0926620        
2      4.2712090             28.9129770        
CU     0
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        

