%nprocshared=8
%mem=23gB
%chk=smd-s0c5-ts4rgvo.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran)

***

0 1
 Cu                 0.06224100    0.82923300   -0.86494100
 C                  0.92074600    3.95590500    0.90142400
 P                  1.06933200   -1.56200000   -0.81095700
 P                 -2.28203300   -0.23273500    1.40703900
 C                 -1.28956400   -1.01297700    2.75869900
 C                  0.38039300   -2.05383900    4.76220200
 C                 -0.52915200   -0.16339900    3.57537300
 C                 -1.19680700   -2.39235100    2.96168600
 C                 -0.36613700   -2.90682800    3.95521600
 C                  0.29528100   -0.67661600    4.57021500
 H                 -1.77746700   -3.07802700    2.35337600
 H                 -0.30239200   -3.98205300    4.09504700
 H                  1.03256000   -2.45922200    5.53031800
 C                  1.76201800   -2.47716300    0.63282600
 C                  2.96946900   -3.76469400    2.81248000
 C                  1.63417400   -3.85992600    0.80082600
 C                  2.48646300   -1.74598700    1.58358100
 C                  3.09596700   -2.38606700    2.65830900
 C                  2.22934700   -4.49722400    1.88750100
 H                  2.60077100   -0.67037800    1.48333400
 H                  3.66274400   -1.79922400    3.37509400
 H                  3.43953900   -4.26426700    3.65474700
 C                  0.16635400   -2.87464300   -1.72867800
 C                 -1.30850500   -4.84076900   -3.06689000
 C                  0.70778700   -3.55125100   -2.82203900
 C                 -1.12581600   -3.22028400   -1.31614600
 C                 -1.86846000   -4.21068900   -1.95614300
 C                 -0.02783200   -4.51994400   -3.49919600
 H                  1.71096800   -3.31624800   -3.16075100
 H                  0.40318700   -5.02490800   -4.35792400
 H                 -1.88487100   -5.60507700   -3.58219800
 C                 -3.44184300   -1.57637900    0.89315300
 C                 -5.15184600   -3.50808400   -0.20393500
 C                 -4.80477200   -1.58119200    1.19763500
 C                 -2.96309300   -2.57725300    0.03689800
 C                 -3.79349300   -3.54862000   -0.51634500
 C                 -5.65732700   -2.53813600    0.65284300
 H                 -5.21004400   -0.82181800    1.85817500
 H                 -6.71556800   -2.52124400    0.89468100
 H                 -5.81343900   -4.25449600   -0.63653200
 C                 -3.41153300    0.87203900    2.36779400
 C                 -5.13885900    2.64668700    3.68532700
 C                 -3.97241400    1.96045900    1.68930400
 C                 -3.73643300    0.67963500    3.71614000
 C                 -4.59038800    1.56319800    4.37043100
 C                 -4.83294700    2.84150800    2.34079800
 H                 -3.73739100    2.12236200    0.64106000
 H                 -3.32001400   -0.16360400    4.25907900
 H                 -4.82879700    1.40366500    5.41819500
 H                 -5.25375700    3.68341000    1.79866500
 H                 -5.80177700    3.33656400    4.19970400
 C                  2.56970900   -1.33655800   -1.87992600
 C                  4.76531400   -0.84661600   -3.56446300
 C                  3.83575300   -1.84308600   -1.56189900
 C                  2.41191400   -0.58024600   -3.05546500
 C                  3.50220800   -0.34622400   -3.89295000
 C                  4.92831800   -1.59103000   -2.39612400
 H                  3.98380500   -2.42852800   -0.66007400
 H                  1.42045500   -0.17982800   -3.28401700
 H                  3.36548600    0.23165400   -4.80287200
 H                  5.90526000   -1.98469400   -2.13150300
 H                  5.61529300   -0.65662800   -4.21338000
 H                 -0.59180300    0.91329400    3.44372800
 H                  1.07920200   -4.45030000    0.07807100
 H                  0.87566800    0.00028500    5.19042300
 H                  2.11977200   -5.57167700    2.00482400
 O                 -1.61209100   -2.55674700   -0.21885400
 C                 -3.21541100   -4.61325100   -1.41235000
 C                  0.57205100    2.63734400    1.60998000
 H                  1.10958400    2.58243500    2.56648400
 H                 -0.49585900    2.60344900    1.86065900
 C                  0.92474000    1.41770000    0.79452300
 H                  0.68746000    0.50440800    1.34711200
 H                  1.99739900    1.40534900    0.56597400
 O                 -0.45961900    0.20437800   -2.61386900
 C                 -1.59736700    0.19936500   -3.40768000
 C                 -2.85478000   -0.13573400   -2.58857200
 C                 -1.78854300    1.55788900   -4.11179400
 C                 -1.42176000   -0.88591300   -4.48746500
 H                 -2.74396800   -1.12422000   -2.13386000
 H                 -2.99694200    0.58857600   -1.77756200
 H                 -3.76549600   -0.14120200   -3.20276500
 H                 -0.87886800    1.81704700   -4.66818500
 H                 -2.62825700    1.54313500   -4.81952100
 H                 -1.97544300    2.35786800   -3.38802200
 H                 -2.27233900   -0.92339800   -5.18123100
 H                 -0.51318200   -0.69126500   -5.07096500
 H                 -1.31654000   -1.87029300   -4.01852500
 H                  0.19029600    4.72673200    1.17242100
 H                  1.89826100    4.32072800    1.23522400
 C                  0.95120100    3.76900800   -0.62008800
 H                  0.79140400    4.73750400   -1.11569400
 H                  1.94745600    3.43811400   -0.94080100
 C                 -0.08622400    2.80203200   -1.14041500
 H                  0.04316400    2.63090200   -2.21137700
 C                 -1.51727200    3.16012600   -0.79724500
 H                 -2.20034100    2.36609800   -1.12505200
 H                 -1.66550100    3.24911500    0.28394700
 B                 -2.04335900    4.47953900   -1.48090900
 O                 -3.15647100    5.13964700   -1.03051800
 O                 -1.48751300    5.04840900   -2.59560900
 C                 -3.41098300    6.23878100   -1.91086500
 H                 -4.40093400    6.11368100   -2.35892900
 H                 -3.40232600    7.16760500   -1.33351700
 C                 -2.27922800    6.18359800   -2.96040700
 H                 -1.64800000    7.07671400   -2.94474900
 H                 -2.65779200    6.03967400   -3.97618500
 H                 -3.11185300   -5.55105900   -0.84835100
 H                 -3.90639100   -4.82575000   -2.23547100
 K                  4.10171300    1.40592500   -1.24478000
 I                  4.94246100    1.87816500    1.99678000

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        







