%nproc=8
%Mem=8000MB
%Chk=BDh_coop_2_OAcOH_carb_3ts_C4_2
#p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp  nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 O                 -1.22348300    0.41781500    0.82815700
 C                 -0.43629200   -0.04107100   -0.05611100
 O                 -0.75116800   -0.39820700   -1.24385000
 O                 -5.12652900    0.50098700   -0.19450800
 C                 -5.34775600    0.71657100   -1.42943400
 O                 -4.48059500    0.77560200   -2.36457200
 O                 -3.26731300   -1.70664900    0.40977400
 C                 -3.34755800   -2.26861900   -0.72315200
 O                 -3.20806300   -1.70995700   -1.86590600
 C                 -3.68639200   -3.75866500   -0.74027100
 H                 -4.78489200   -3.85834400   -0.72956400
 H                 -3.29928600   -4.24043400   -1.64837400
 H                 -3.28762000   -4.24997700    0.15777400
 C                  1.04594300   -0.13047300    0.29340200
 H                  1.51495300   -0.98454500   -0.21489900
 H                  1.53479900    0.79055400   -0.06645000
 H                  1.18398200   -0.20344300    1.38027700
 C                 -6.80825700    0.91099700   -1.83785700
 H                 -7.34833700    1.46738300   -1.05817900
 H                 -6.88544500    1.42934000   -2.80309200
 H                 -7.27382900   -0.08457400   -1.93347900
 Cu                -2.54289900    0.15895700   -2.01632200
 C                 -1.86584100    3.06066000   -1.74522400
 C                 -0.44878800    1.96013900   -3.05129800
 C                 -2.98218600    3.45562900   -0.98432400
 C                 -0.68311800    3.87424800   -1.79951100
 C                  0.15533700    1.00153500   -3.88866100
 C                  0.24896000    3.14865900   -2.65310400
 C                 -2.91903000    4.68237500   -0.30262300
 H                 -3.86302700    2.82227500   -0.91615400
 C                 -0.63960800    5.09606800   -1.12132100
 C                  1.46541000    1.24240100   -4.32695700
 H                 -0.38481700    0.09691200   -4.17197700
 C                  1.54790400    3.38223500   -3.11261100
 C                 -1.76730000    5.49485600   -0.37183800
 H                 -3.77944900    5.00714800    0.28087600
 H                  0.24491400    5.73437000   -1.17119300
 C                  2.15249500    2.41640100   -3.94750800
 H                  1.96013900    0.51417000   -4.97169300
 H                  2.08940900    4.28967800   -2.83773900
 H                 -1.74944000    6.44692500    0.16030800
 H                  3.16893200    2.58296300   -4.30882600
 N                 -1.73408200    1.92166800   -2.53298800
 Cu                -3.29340400    0.31088600    0.78504700
 Ru                -3.74724500    2.14408400    3.73174000
 Cl                -4.11364100   -0.24692400    3.66780300
 Cl                -3.57633300    2.08998300    6.06884900
 C                 -0.02911100    3.95161300    4.95559000
 C                  0.04526900    4.43472200    2.56941500
 C                  0.19085300    4.85573900    3.90428800
 C                 -0.39161300    2.62317300    4.67481300
 H                  0.08134100    4.27892400    5.99186700
 C                 -0.32207300    3.11039000    2.28829300
 H                  0.21959100    5.13510800    1.75029000
 H                  0.47741500    5.88725100    4.12343000
 C                 -0.53771600    2.20148900    3.34168900
 H                 -0.56385500    1.91849300    5.48891500
 H                 -0.43079600    2.77296600    1.25715600
 H                 -0.80405400    1.17036900    3.11038800
 C                 -3.85766500    5.05624900    3.01277500
 O                 -3.18355800    4.16103100    3.64655300
 O                 -4.99686900    4.87474000    2.47765800
 C                 -3.21862000    6.42971600    2.94258300
 H                 -3.71202600    7.05275900    2.18555300
 H                 -3.32616500    6.91446800    3.92724900
 H                 -2.14540800    6.32559900    2.73381300
 O                 -3.46341000    2.09980500    1.76739500
 H                 -2.79115500    2.75769700    1.48434100
 C                 -7.79345400    1.30098400    2.68770700
 C                 -6.44916900    1.66186600    2.57474300
 C                 -5.81051600    2.55518000    3.50584300
 C                 -6.61559000    3.05039000    4.60515700
 C                 -7.98812600    2.63628200    4.68438700
 C                 -8.57512300    1.76221300    3.76405100
 H                 -5.86762500    1.28789300    1.73729900
 H                 -5.44047600    3.60534500    2.88524800
 H                 -8.23587400    0.63718500    1.94339100
 H                 -9.62147700    1.46829500    3.86752900
 C                 -7.68823500    4.14503900    6.33156400
 C                 -7.88549800    5.03557500    7.40023400
 C                 -6.80143600    5.83144100    7.78085400
 C                 -5.55037800    5.74122300    7.11692300
 C                 -5.35395100    4.84701500    6.06457300
 C                 -6.43076700    4.02774000    5.64584200
 H                 -8.85002100    5.10265500    7.90603300
 H                 -6.92046100    6.53597900    8.60635200
 H                 -4.72478000    6.37601000    7.44353000
 H                 -4.38302200    4.76888100    5.58519700
 N                 -8.59261300    3.28264400    5.74668900
 H                 -9.57464700    3.21117900    5.98862600

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        

