%nprocshared=24
%mem=120gb
%chk=smd-s0c6-ts4-3.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran)

***

0 1
 Cu                 1.64785200   -0.33697000    0.05239000
 C                  2.23390900   -3.50285100    2.73436700
 P                 -2.64062600    0.13810200   -0.60943500
 P                  0.88339700    1.39979900    1.50555100
 C                 -0.76731900    1.48825600    2.33714200
 C                 -3.19414300    1.49446300    3.74625400
 C                 -1.19099400    0.35380100    3.03761500
 C                 -1.57964000    2.62593600    2.34790800
 C                 -2.78826900    2.62389100    3.04108200
 C                 -2.38923100    0.35816900    3.74462900
 H                 -1.27268800    3.52731500    1.82688000
 H                 -3.41048500    3.51445900    3.03330300
 H                 -4.13731300    1.49549700    4.28398600
 C                 -4.10225900    0.00752600    0.51785800
 C                 -6.17717400   -0.32448400    2.38472800
 C                 -5.08700500    0.98923400    0.67199800
 C                 -4.15493000   -1.12479700    1.34272900
 C                 -5.19400800   -1.30189100    2.25183200
 C                 -6.11268800    0.82533800    1.60102700
 H                 -3.36625300   -1.87227800    1.29079800
 H                 -5.21874300   -2.19411200    2.87113000
 H                 -6.98069300   -0.45108800    3.10476400
 C                 -2.87150200    1.76486000   -1.45298600
 C                 -3.05279700    4.16817200   -2.87539400
 C                 -3.99279200    2.05057200   -2.24095400
 C                 -1.85166200    2.72237900   -1.39271000
 C                 -1.90923200    3.91257700   -2.12390200
 C                 -4.09816900    3.25081400   -2.93320800
 H                 -4.78636200    1.31267900   -2.31789900
 H                 -4.98072300    3.46283100   -3.52852000
 H                 -3.11221300    5.09739200   -3.43698300
 C                  1.05252300    3.04726300    0.70435900
 C                  1.27343000    5.45013700   -0.71016600
 C                  2.07816000    3.94676300    0.99238400
 C                  0.16681500    3.36803700   -0.33379100
 C                  0.24639800    4.56470200   -1.03822200
 C                  2.19150900    5.14328100    0.28643500
 H                  2.79364100    3.71865200    1.77577100
 H                  2.99130900    5.83760700    0.52420200
 H                  1.35232800    6.38762400   -1.25503800
 C                  1.98962000    1.55692300    2.97562300
 C                  3.72380700    1.70223800    5.16755600
 C                  3.10013000    0.71462000    3.05827400
 C                  1.75000400    2.47316200    4.00810100
 C                  2.61376300    2.54612400    5.09579800
 C                  3.96522600    0.78483000    4.14968300
 H                  3.27521600   -0.00956800    2.26759300
 H                  0.88720600    3.13274100    3.96114400
 H                  2.42185400    3.26182100    5.89005400
 H                  4.82251200    0.11945000    4.20166300
 H                  4.39557700    1.75969600    6.01933100
 C                 -3.08544600   -0.99493000   -2.02014900
 C                 -3.26720400   -2.88330500   -4.10885500
 C                 -3.63689900   -2.26380800   -1.79844700
 C                 -2.64349700   -0.68461100   -3.31705000
 C                 -2.73215500   -1.61748200   -4.34924000
 C                 -3.72741500   -3.19685700   -2.83087300
 H                 -3.99286900   -2.54249300   -0.81185200
 H                 -2.20750400    0.28762400   -3.52261600
 H                 -2.37906900   -1.35166200   -5.34195100
 H                 -4.15579100   -4.17439900   -2.62964500
 H                 -3.33066500   -3.61461200   -4.90912200
 H                 -0.57738500   -0.54115400    3.04442300
 H                 -5.05500400    1.89758700    0.07960800
 H                 -2.69861500   -0.53317100    4.28216200
 H                 -6.86574000    1.60112800    1.70871000
 O                 -0.78366100    2.42440500   -0.59916700
 C                 -0.72873800    4.85168900   -2.15000500
 C                  1.09905200   -2.49720700    2.55224300
 H                  0.27131300   -2.74129200    3.22787600
 H                  1.44171500   -1.49922400    2.85151300
 C                  0.56299400   -2.40135700    1.14551500
 H                 -0.13796700   -1.60367000    0.91353400
 H                  1.12864800   -2.83590900    0.34267400
 O                  0.97712900   -0.07737700   -1.89670400
 C                  1.63922200    0.57520300   -2.91850300
 C                  2.60252200    1.65626400   -2.39378200
 C                  2.46502300   -0.42467500   -3.76518900
 C                  0.61210700    1.25677100   -3.84752500
 H                  2.05048800    2.39535500   -1.80469000
 H                  3.36450300    1.20694600   -1.74843600
 H                  3.12199500    2.18494700   -3.20525600
 H                  1.80988400   -1.19584700   -4.19843900
 H                  2.98871800    0.05883100   -4.60184700
 H                  3.21065800   -0.92978900   -3.14059800
 H                  1.08381300    1.82521800   -4.66128600
 H                 -0.04619000    0.50444500   -4.30227500
 H                 -0.01421200    1.93973700   -3.26216500
 H                  2.39427300   -3.63081900    3.81198900
 H                  1.90796000   -4.48106800    2.35222100
 C                  3.56493000   -3.03237400    0.54977300
 H                  4.56533300   -3.32922000    0.18976200
 H                  2.89293000   -3.81624500    0.16513700
 C                  3.21416100   -1.67161400   -0.07228700
 H                  3.02237200   -1.88050400   -1.13536300
 C                  4.44782100   -0.72059500    0.00988500
 H                  4.18196500    0.32696700    0.21835000
 H                  5.08275200   -1.01058800    0.86306900
 B                  5.31458500   -0.71589200   -1.29934000
 O                  5.91505100    0.41718800   -1.80338400
 O                  5.50921500   -1.81363200   -2.10828800
 C                  6.40081800    0.11226100   -3.11065200
 H                  5.74218200    0.58478700   -3.84843900
 H                  7.41026900    0.51398000   -3.23261400
 C                  6.35156200   -1.42251700   -3.19269600
 H                  7.33951900   -1.87729900   -3.05749400
 H                  5.92520200   -1.78278000   -4.13291400
 H                 -1.07230300    5.89073800   -2.08979600
 H                 -0.21520300    4.75353700   -3.11682400
 K                 -0.21705000   -2.24824200   -2.15072300
 C                  3.56972700   -3.12190500    2.08599500
 H                  3.91822400   -2.16933700    2.50954800
 H                  4.30367000   -3.87647800    2.39925800
 I                 -1.21480300   -4.19724500    0.89728500

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
****
P     0
S   1   1.00
      1.5160000              1.0000000
S   1   1.00
      0.3369000              1.0000000
S   1   1.00
      0.1211000              1.0000000
P   1   1.00
      3.7050000              1.0000000
P   1   1.00
      0.3934000              1.0000000
P   1   1.00
      0.1190000              1.0000000
P   1   1.00
      0.0298000              1.0000000
D   1   1.00
      0.3640000              1.0000000
****
I     0 
S   1   1.00
      0.7242000              1.0000000        
S   1   1.00
      0.4653000              1.0000000        
S   1   1.00
      0.1336000              1.0000000        
P   1   1.00
      1.2900000              1.0000000        
P   1   1.00
      0.3180000              1.0000000        
P   1   1.00
      0.1053000              1.0000000        
P   1   1.00
      0.0308000              1.0000000        
D   1   1.00
      0.2940000              1.0000000        
****
K     0 
S   1   1.00
      3.0720000              1.0000000        
S   1   1.00
      0.6752000              1.0000000        
S   1   1.00
      0.2545000              1.0000000        
S   1   1.00
      0.0529000              1.0000000        
S   1   1.00
      0.0209000              1.0000000        
P   1   1.00
      8.2330000              1.0000000        
P   1   1.00
      0.9526000              1.0000000        
P   1   1.00
      0.3013000              1.0000000        
P   1   1.00
      0.0376000              1.0000000        
P   1   1.00
      0.0140000              1.0000000        
****
C H O B 0
6-311++g**
****

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
P     0
P-ECP     2     10
d-ul potential
  5
1    462.1211423            -10.0000000
2     93.6863701            -79.4864658
2     21.2349094            -28.3668251
2      6.3388415             -9.8577589
2      2.0620684             -1.0163783
s-ul potential
  5
0     78.0831823              3.0000000
1     58.9576810             12.9104154
2     36.0571255            150.0250298
2     11.2464453             71.7083146
2      2.6757561             23.0397012
p-ul potential
  6
0     75.1617880              5.0000000
1     57.4544041              6.3446507
2     47.9481748            198.5585104
2     18.4588360            111.1470820
2      5.9414190             40.3944144
2      1.8487507              6.4483233
I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621        
1     44.1936028            -30.0811224        
2     12.9367609            -75.3722721        
2      3.1956412            -22.0563758        
2      0.8589806             -1.6979585        
s-ul potential
  5
0    127.9202670              2.9380036        
1     78.6211465             41.2471267        
2     36.5146237            287.8680095        
2      9.9065681            114.3758506        
2      1.9420086             37.6547714        
p-ul potential
  5
0     13.0035304              2.2222630        
1     76.0331404             39.4090831        
2     24.1961684            177.4075002        
2      6.4053433             77.9889462        
2      1.5851786             25.7547641        
d-ul potential
  5
0     40.4278108              7.0524360        
1     28.9084375             33.3041635        
2     15.6268936            186.9453875        
2      4.1442856             71.9688361        
2      0.9377235              9.3630657        
K     0
K-ECP     2     10
d-ul potential
  5
1   1067.1081575            -10.0000000        
2    218.4185142           -124.3469306        
2     50.0433502            -43.9937468        
2     14.9374500            -16.5946158        
2      5.0996937             -1.8728686        
s-ul potential
  3
0     16.5503988              3.0000000        
1     19.1641591             10.4828609        
2      4.8910684             45.4561569        
p-ul potential
  5
0     95.3645855              5.0000000        
1    119.1209062              5.5748307        
2     57.0795815            309.6493189        
2     17.4450910            125.5951809        
2      4.4636131             23.1977649        






