%nprocshared=24
%mem=120gb
%chk=smd-sps0c5-ts4fgvo.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran)

***

0 1
 Cu                 0.91647000    0.50066700   -0.86591800
 C                 -1.30558000    1.88126300   -2.19095500
 H                 -0.33702800    2.18909900   -2.61419600
 H                 -1.68576900    1.10885100   -2.88114500
 C                 -1.03058700    1.24089500   -0.79194800
 H                 -1.00000800    2.06826800   -0.05998000
 P                  2.23035000    1.48359800    1.00525300
 P                  1.36470600   -1.78909200   -0.65283100
 B                 -2.28247700    3.09950100   -2.18086400
 O                 -2.08445400    4.22203500   -1.40161400
 O                 -3.44986300    3.19176400   -2.92148000
 C                 -3.11060700    5.16466500   -1.69613800
 H                 -2.68039200    5.99923600   -2.26207900
 H                 -3.52932700    5.55775000   -0.76483300
 C                 -4.13923700    4.37444500   -2.52322300
 H                 -4.48065400    4.91860000   -3.40847600
 H                 -5.01700900    4.09321800   -1.92807600
 C                  0.84185000   -2.46158500    0.99908100
 C                 -0.25096900   -3.43499800    3.39610300
 C                  0.02696300   -1.64988000    1.79470600
 C                  1.14958100   -3.75224500    1.44977000
 C                  0.60130300   -4.23744600    2.63501800
 C                 -0.52527600   -2.13258800    2.98219100
 H                  1.82403100   -4.38342100    0.87755400
 H                  0.84182400   -5.24335100    2.96712900
 H                 -0.68014400   -3.81805500    4.31734500
 C                  1.55474600    1.19901400    2.69988900
 C                  0.31741800    0.66242200    5.16363500
 C                  2.24496400    0.52683700    3.71063300
 C                  0.22884600    1.59334900    2.93782100
 C                 -0.38117000    1.33580500    4.16007300
 C                  1.62807500    0.25630900    4.93255700
 H                 -0.32862900    2.10627200    2.15733900
 H                 -1.40527300    1.65789400    4.32894300
 H                 -0.15892200    0.45866200    6.11850500
 C                  4.05014900    1.22678600    1.23419200
 C                  6.82109100    0.71690000    1.19372900
 C                  4.97588500    2.25795500    1.42634500
 C                  4.56585500   -0.06006100    1.05162600
 C                  5.93090400   -0.33909500    1.02018600
 C                  6.34566300    2.00796800    1.40855300
 H                  4.62316100    3.27519200    1.56335200
 H                  7.04540900    2.82641800    1.54823000
 H                  7.89012100    0.52355700    1.15849100
 C                  3.01644100   -2.58083700   -0.84427000
 C                  5.69655800   -3.37918300   -1.11798800
 C                  3.38243100   -3.52705100   -1.80443000
 C                  4.03096800   -2.05433000   -0.03934300
 C                  5.36430200   -2.43336900   -0.14990600
 C                  4.71242300   -3.92389500   -1.93878700
 H                  2.63191800   -3.93844700   -2.47222900
 H                  4.98210200   -4.65428500   -2.69537600
 H                  6.73424400   -3.68144700   -1.23268600
 C                  0.24391500   -2.78815100   -1.74879700
 C                 -1.78518300   -4.06807500   -3.21533000
 C                 -0.60040900   -2.05645400   -2.59274500
 C                  0.08138900   -4.18136800   -1.68144200
 C                 -0.92582000   -4.81658700   -2.40623000
 C                 -1.61248400   -2.68929800   -3.31673700
 H                 -0.47856600   -0.97758100   -2.65496100
 H                  0.72819600   -4.77908100   -1.04671600
 H                 -1.04393600   -5.89401200   -2.33505800
 H                 -2.26609300   -2.09880400   -3.95188700
 H                 -2.57880500   -4.56207500   -3.76820800
 C                  2.09309300    3.31594800    0.85364600
 C                  1.83027100    6.07205800    0.46627000
 C                  2.14946000    4.19201200    1.94492800
 C                  1.89952100    3.82705800   -0.43604500
 C                  1.77425200    5.20380800   -0.62136400
 C                  2.01848100    5.56431800    1.75188300
 H                  2.29244700    3.80116900    2.94915200
 H                  1.85335400    3.13245300   -1.28448400
 H                  1.62000500    5.59736000   -1.62282000
 H                  2.06106400    6.23784400    2.60363100
 H                  1.72254100    7.14297000    0.31593200
 H                 -0.16769300   -0.63193300    1.47284000
 H                  3.27355600    0.21411800    3.55492000
 H                 -1.15447500   -1.48440300    3.58471800
 H                  2.18080500   -0.26739600    5.70770800
 O                  3.66682600   -1.09128600    0.87523700
 C                  6.35414800   -1.76950100    0.77683800
 C                 -2.18193800    0.32136600   -0.36569100
 H                 -2.25178100   -0.49481100   -1.10291700
 H                 -1.91469600   -0.14413800    0.59143500
 C                 -3.57225300    0.97111900   -0.20705900
 H                 -3.85641100    1.42798700   -1.16311500
 H                 -3.47380900    1.79073100    0.51943600
 H                  7.36322700   -1.80694400    0.35596300
 H                  6.38495800   -2.31283900    1.73231300
 O                  1.78408800    1.48924300   -2.44519400
 C                  2.84099800    1.10619600   -3.23256600
 C                  4.11122200    0.86162900   -2.39009000
 C                  2.51611000   -0.18972300   -4.01039700
 C                  3.13821400    2.22391500   -4.25641500
 H                  4.37132100    1.76960500   -1.83108300
 H                  3.91348400    0.06761500   -1.66263600
 H                  4.98212600    0.56435600   -2.99235100
 H                  1.60014300   -0.04600100   -4.59767800
 H                  3.32126300   -0.49813300   -4.69289900
 H                  2.33695200   -1.01255600   -3.30670100
 H                  3.96993600    1.97972000   -4.93273800
 H                  2.24509000    2.41581000   -4.86462000
 H                  3.38760300    3.15309300   -3.72819700
 C                 -5.93313500    1.03204000    0.31983500
 H                 -6.12520000    1.48901400   -0.65203200
 H                 -5.74003500    1.81622600    1.05330900
 K                 -2.21993700   -3.10218400    0.20222700
 Br                -7.70256600    0.29474200    0.86443100
 C                 -4.75530900    0.05402800    0.24063200
 C                 -4.99148800   -1.02436800   -0.85259800
 C                 -4.43985000   -0.56257500    1.63160400
 C                 -5.53573400   -2.35916700   -0.35177400
 H                 -5.66795300   -0.63142900   -1.62098100
 H                 -4.04789000   -1.22071800   -1.37223000
 C                 -5.04131200   -1.94191200    1.88786800
 H                 -4.76798700    0.12216700    2.42265300
 H                 -3.35513200   -0.64767700    1.75218600
 H                 -6.59876900   -2.29356700   -0.08903800
 H                 -5.42767800   -3.12892000   -1.12217300
 H                 -6.12091100   -1.88855300    2.07375800
 H                 -4.57144600   -2.40677100    2.75967000
 O                 -4.80482200   -2.81488400    0.78508000

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
****
Br     0
S   1   1.00
      1.1590000              1.0000000
S   1   1.00
      0.7107000              1.0000000
S   1   1.00
      0.1905000              1.0000000
P   1   1.00
      2.6910000              1.0000000
P   1   1.00
      0.4446000              1.0000000
P   1   1.00
      0.1377000              1.0000000
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              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
BR     0
BR-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-ul potential
  4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-ul potential
  5
0     54.2563340              5.0000000
1     26.0095593             25.0504252
2     28.2012995             92.6157463
2      9.4341061             95.8249016
2      2.5321764             26.2684983
d-ul potential
  5
0     87.6328721              3.0000000
1     61.7373377             22.5533557
2     32.4385104            178.1241988
2      8.7537199             76.9924162
2      1.6633189              9.4818270
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        





