%nprocshared=8
%mem=7gb
%chk=smd-s3-c6-ts4fix-fq-o-1.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran)

***

0 1
 Cu                -1.60472200    1.01888900   -0.16933600
 C                  0.66333900    3.26231100    2.56694900
 P                 -0.41702100   -1.58039700   -1.13365700
 P                 -3.28798100   -0.15687100    1.17204000
 C                 -2.80263100   -1.57048200    2.26477800
 C                 -1.81553800   -3.63875100    3.89330600
 C                 -2.05175900   -1.28663800    3.41528500
 C                 -3.06026100   -2.90969200    1.95346600
 C                 -2.57034200   -3.93335900    2.76129300
 C                 -1.56004700   -2.30919600    4.22014200
 H                 -3.64282000   -3.16884100    1.07769300
 H                 -2.77781700   -4.96676300    2.49873700
 H                 -1.43016700   -4.43959700    4.51789800
 C                  0.18906600   -3.13514400   -0.32783400
 C                  1.01624900   -5.40994400    1.09609800
 C                  0.24954300   -4.38724000   -0.95415800
 C                  0.54988300   -3.04449600    1.02106900
 C                  0.96854100   -4.16977200    1.72679700
 C                  0.65681200   -5.51607300   -0.24760700
 H                  0.49544700   -2.09055200    1.53915100
 H                  1.23808900   -4.07325100    2.77446100
 H                  1.32594000   -6.29293700    1.64858600
 C                 -1.43800200   -2.25840400   -2.51132300
 C                 -3.20133200   -3.15223200   -4.50119900
 C                 -0.96971400   -2.57220200   -3.78763300
 C                 -2.80041900   -2.41793100   -2.26623600
 C                 -3.69743600   -2.86374500   -3.23125500
 C                 -1.84461200   -3.01586900   -4.77870700
 H                  0.08417800   -2.44932100   -4.01922800
 H                 -1.46637300   -3.24544800   -5.77046300
 H                 -3.88827300   -3.48540000   -5.27520800
 C                 -4.73822300   -0.77105100    0.21140600
 C                 -6.78242900   -1.49040300   -1.57375700
 C                 -6.03937600   -0.29087200    0.38397300
 C                 -4.50412300   -1.62627400   -0.86833300
 C                 -5.50376000   -2.01046000   -1.75954000
 C                 -7.05341300   -0.64285700   -0.50349600
 H                 -6.26311800    0.38518300    1.20250500
 H                 -8.05478800   -0.24815600   -0.36124500
 H                 -7.57143000   -1.76369800   -2.26981000
 C                 -4.09510700    0.98344200    2.37545200
 C                 -5.27744100    2.84234700    4.10599500
 C                 -4.02804700    2.35256100    2.10259700
 C                 -4.77389100    0.55295400    3.52174800
 C                 -5.35796500    1.47744100    4.38297400
 C                 -4.61578700    3.27927600    2.96134300
 H                 -3.50480500    2.69380700    1.21403800
 H                 -4.84536900   -0.50816700    3.74345400
 H                 -5.87723700    1.13174500    5.27233100
 H                 -4.54603300    4.34026800    2.73857100
 H                 -5.72849400    3.56190200    4.78343400
 C                  1.05843300   -1.00111200   -2.08562800
 C                  3.21805600    0.14759100   -3.45547900
 C                  2.24417900   -1.72018100   -2.26840300
 C                  0.95258300    0.29103700   -2.62407900
 C                  2.02583900    0.85806400   -3.30499300
 C                  3.32219800   -1.14535400   -2.94573500
 H                  2.33519700   -2.72846700   -1.87476400
 H                  0.00228300    0.81758600   -2.52058000
 H                  1.93195100    1.85971100   -3.71528900
 H                  4.24362200   -1.70745700   -3.06821300
 H                  4.06055500    0.59742700   -3.97308500
 H                 -1.86076400   -0.25565000    3.70105700
 H                 -0.03421300   -4.48583200   -1.99826600
 H                 -0.97573900   -2.06163000    5.10143500
 H                  0.68956200   -6.48111300   -0.74582700
 O                 -3.23436200   -2.11837800   -1.00082800
 C                 -5.15600700   -2.98284800   -2.86169200
 C                 -0.28132700    2.05378600    2.70352000
 H                 -0.35868600    1.74385500    3.75190500
 H                 -1.29647000    2.33493900    2.40762200
 C                  0.10476000    0.86157300    1.88133600
 H                 -0.47568200   -0.04710800    1.94592400
 H                  0.72446000    0.96043300    1.00945300
 O                 -2.28894600    0.68127000   -2.07202700
 C                 -3.06713000    1.44091800   -2.91008500
 C                 -4.31472100    1.99596000   -2.18674600
 C                 -2.28907300    2.64059400   -3.50661900
 C                 -3.55311900    0.56723000   -4.08927700
 H                 -4.94428000    1.16982500   -1.83592300
 H                 -4.00458100    2.57907200   -1.30912600
 H                 -4.93038700    2.64386400   -2.82809100
 H                 -1.36745900    2.28383100   -3.98543900
 H                 -2.87319200    3.18830200   -4.26050500
 H                 -2.00763400    3.35284900   -2.72334300
 H                 -4.12188400    1.13801700   -4.83793500
 H                 -2.69158100    0.10297700   -4.58530800
 H                 -4.19569600   -0.23697100   -3.71524000
 H                  0.06993400    4.18165400    2.57303200
 H                  1.31054800    3.30623300    3.45153800
 C                  0.97486800    3.05819200   -0.07590500
 H                  1.25965900    3.94766000   -0.66811300
 H                  1.51907600    2.23731800   -0.56462000
 C                 -0.52675200    2.79115500   -0.29084000
 H                 -0.61098600    2.73625300   -1.38284100
 C                 -1.42654700    3.98463800    0.13544100
 H                 -2.39337800    3.89639200   -0.37987400
 H                 -1.64953400    3.97202100    1.21129400
 B                 -0.75983000    5.35426600   -0.23582100
 O                 -0.12951200    6.17913400    0.67171900
 O                 -0.66553800    5.83128400   -1.52580300
 C                  0.56190700    7.19180400   -0.05902000
 H                  0.38649100    8.16605400    0.40539900
 H                  1.63733500    6.98001200   -0.02830900
 C                 -0.00595200    7.09623600   -1.48508100
 H                  0.77145900    7.12877900   -2.25338100
 H                 -0.73679800    7.88614400   -1.69286400
 H                 -5.37021600   -4.00712300   -2.52337500
 H                 -5.78687200   -2.80542700   -3.73885500
 Br                 1.91120500   -0.07086700    3.18448800
 K                  3.33401000   -0.19037700    0.18371300
 C                  1.58541500    3.25558000    1.34135400
 H                  2.13328900    4.20575900    1.35835500
 H                  2.35029900    2.48784300    1.51075000
 O                  4.25000400    2.20607200   -0.51945500
 C                  4.15197000    3.19863600   -1.54319300
 C                  5.19493600    2.61854800    0.47750900
 C                  4.70580200    4.47329300   -0.92280800
 H                  4.74955200    2.88969700   -2.41344100
 H                  3.10662300    3.27479400   -1.84700900
 C                  5.81996400    3.91565900   -0.03284100
 H                  4.65933000    2.77720000    1.42217000
 H                  5.92627200    1.81540100    0.62008600
 H                  3.93579400    4.95966800   -0.31289700
 H                  5.06148700    5.18558500   -1.67165700
 H                  6.10482100    4.58560400    0.78226500
 H                  6.71254600    3.70232400   -0.63248600
 O                  5.86084100   -0.61727200   -0.60840200
 C                  6.84873800   -1.12426000    0.29551000
 C                  6.48981100    0.06094100   -1.69665700
 C                  8.20402000   -0.86851500   -0.36364000
 H                  6.75889100   -0.58939200    1.25076800
 H                  6.65307400   -2.18455200    0.47668000
 C                  7.91009000    0.35813000   -1.23146500
 H                  6.49495000   -0.59064000   -2.58224300
 H                  5.90180700    0.95398200   -1.92101500
 H                  8.48756300   -1.71799400   -0.99522400
 H                  8.99728000   -0.70483400    0.37021900
 H                  8.60816100    0.47846600   -2.06397200
 H                  7.93085700    1.27211900   -0.62595200
 O                  4.03278000   -2.61934500    0.99435500
 C                  4.32256200   -3.06532400    2.32176600
 C                  4.24186700   -3.67438500    0.05685500
 C                  4.56842600   -4.57049600    2.22591200
 H                  5.21665000   -2.53691700    2.68050500
 H                  3.48213600   -2.80045500    2.96968200
 C                  5.07095400   -4.72566400    0.78764000
 H                  3.27078300   -4.08615900   -0.24933900
 H                  4.74304500   -3.25292600   -0.82093100
 H                  3.63063100   -5.11901500    2.35846700
 H                  5.28366400   -4.92143500    2.97452400
 H                  4.91799400   -5.72904300    0.38122800
 H                  6.13892500   -4.48703000    0.72456300

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        







