%nprocshared=24
%mem=120gb
%chk=smd-s3c6-ts4rgvo.chk
#p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran)

***

0 1
 Cu                -2.24588100    0.57374100   -0.48350100
 C                  0.37594000    3.81858500    3.49456200
 P                 -0.87357300   -1.16486500   -1.30895500
 P                 -3.63980900   -0.14491100    1.20927300
 C                 -2.93837100   -1.33984600    2.42738600
 C                 -1.68032700   -3.06110700    4.24571600
 C                 -2.11025700   -0.83039400    3.43629300
 C                 -3.13057300   -2.72050100    2.34305800
 C                 -2.50252800   -3.57493500    3.24724400
 C                 -1.48782700   -1.68406600    4.34023700
 H                 -3.77423900   -3.14322400    1.57901800
 H                 -2.65919600   -4.64661000    3.16602200
 H                 -1.18808900   -3.72993900    4.94569400
 C                 -0.18125600   -2.44642800   -0.19157900
 C                  0.90492100   -4.26516800    1.63181600
 C                 -0.12228000   -3.80705500   -0.50620100
 C                  0.29875700   -2.00776100    1.04830900
 C                  0.85350800   -2.90975300    1.94973700
 C                  0.41325100   -4.71279200    0.40783300
 H                  0.21466100   -0.95845700    1.32463600
 H                  1.22915200   -2.55154900    2.90285300
 H                  1.32067100   -4.97303900    2.34311200
 C                 -1.87491400   -2.12268800   -2.51837500
 C                 -3.67390400   -3.36654300   -4.27907700
 C                 -1.51117500   -2.37917100   -3.84229300
 C                 -3.15148000   -2.51891200   -2.11226800
 C                 -4.06241600   -3.13950600   -2.96050800
 C                 -2.40490100   -2.99536200   -4.71617600
 H                 -0.53348200   -2.07537700   -4.20299800
 H                 -2.11227800   -3.17853200   -5.74539800
 H                 -4.37262300   -3.83775700   -4.96526100
 C                 -5.07595200   -1.01078800    0.44470500
 C                 -7.13976800   -2.19011300   -1.05351400
 C                 -6.41315500   -0.69438200    0.70053000
 C                 -4.81721900   -1.93997600   -0.56808000
 C                 -5.81940300   -2.53950300   -1.32578000
 C                 -7.43587900   -1.28091400   -0.04126000
 H                 -6.66043800    0.03097500    1.46860000
 H                 -8.46876200   -1.01960100    0.16638800
 H                 -7.93906000   -2.63739200   -1.63843500
 C                 -4.38439700    1.12813300    2.30089000
 C                 -5.41257900    3.14536700    3.93990400
 C                 -4.19677100    2.47244500    1.96825100
 C                 -5.08825800    0.80090900    3.46739000
 C                 -5.60269200    1.80523900    4.27992700
 C                 -4.71026400    3.47859200    2.78538100
 H                 -3.64002200    2.73470300    1.07302100
 H                 -5.22773300   -0.24122100    3.74225700
 H                 -6.14660700    1.54416600    5.18302700
 H                 -4.55109500    4.52004500    2.52202100
 H                 -5.80729700    3.92796600    4.58140700
 C                  0.57904000   -0.61027900   -2.28797400
 C                  2.77281800    0.37927000   -3.70467200
 C                  1.62205500   -1.46812500   -2.66430000
 C                  0.63274900    0.74615500   -2.63542500
 C                  1.73375600    1.23172800   -3.34097400
 C                  2.71612000   -0.97477400   -3.37022100
 H                  1.58258800   -2.52056000   -2.39655800
 H                 -0.19243100    1.41098000   -2.36756600
 H                  1.78162300    2.28653700   -3.59044500
 H                  3.52731700   -1.64134900   -3.64697200
 H                  3.63230600    0.76744000   -4.24329200
 H                 -1.95612000    0.24056600    3.52800700
 H                 -0.50277700   -4.16454400   -1.45937000
 H                 -0.84522700   -1.27172200    5.11268200
 H                  0.44741200   -5.77054000    0.16160700
 O                 -3.49872900   -2.25433100   -0.80774800
 C                 -5.40808500   -3.52520300   -2.39372700
 C                 -0.50739900    2.57816900    3.23200300
 H                 -0.46046000    1.90343500    4.09534600
 H                 -1.55621000    2.88407000    3.13397700
 C                 -0.06859500    1.80241800    1.97692700
 H                 -0.89745200    1.17595800    1.61542800
 H                  0.74652600    1.11521500    2.24376700
 O                 -2.22151500    2.00528900   -1.80670700
 C                 -3.32842300    2.21000400   -2.61512900
 C                 -4.46989900    2.87091100   -1.81736500
 C                 -2.91909100    3.14069100   -3.76960900
 C                 -3.84774500    0.88339700   -3.20706400
 H                 -4.80247100    2.19747600   -1.01600100
 H                 -4.10908700    3.79728900   -1.35448900
 H                 -5.34182300    3.11142600   -2.44140300
 H                 -2.09603100    2.68629600   -4.33532500
 H                 -3.74372800    3.34767600   -4.46480700
 H                 -2.56654100    4.09125600   -3.35623900
 H                 -4.69414400    1.02704800   -3.89288300
 H                 -3.04308500    0.37456600   -3.75239200
 H                 -4.17977100    0.21676500   -2.39903900
 H                 -0.10557200    4.71846700    3.09073200
 H                  0.48141100    3.98406600    4.57291700
 C                  1.65757300    3.51499900    1.31694000
 H                  1.64798900    4.50952800    0.85066800
 H                  2.55915700    3.01177100    0.95388900
 C                  0.40591100    2.72640700    0.84927100
 H                  0.69651100    2.09415900   -0.00224900
 C                 -0.72358100    3.64673600    0.35763700
 H                 -1.63426200    3.05652200    0.19044900
 H                 -0.97341200    4.40474400    1.11117400
 B                 -0.47469300    4.33047700   -1.02867400
 O                 -1.19991200    5.41062400   -1.48459500
 O                  0.54332300    3.98618400   -1.89263600
 C                 -0.59387700    5.87137700   -2.69160300
 H                 -1.36124900    6.04277200   -3.45158200
 H                 -0.08245600    6.82025400   -2.49174200
 C                  0.38752800    4.75548400   -3.08302500
 H                  1.36122100    5.13833800   -3.40257300
 H                 -0.01747500    4.11224400   -3.87191900
 H                 -5.34373500   -4.53155200   -1.95551100
 H                 -6.16158500   -3.57087300   -3.18548700
 K                  3.15676100   -0.38084100   -0.10319100
 C                  1.75285900    3.65892600    2.84730300
 H                  2.39678100    4.50983500    3.10117500
 H                  2.23792200    2.76901100    3.26843100
 O                  4.07962800    2.06570100   -0.62618600
 C                  3.83740500    3.19876500   -1.46962400
 C                  5.20525600    2.31558500    0.22700600
 C                  4.70576600    4.32324600   -0.91503400
 H                  4.13354600    2.94349100   -2.49744400
 H                  2.76681600    3.42007500   -1.45843500
 C                  5.89614600    3.54610300   -0.34635500
 H                  4.84645200    2.49819900    1.24813600
 H                  5.83386900    1.41949200    0.23750800
 H                  4.17896300    4.84974700   -0.11092800
 H                  4.98561800    5.05036000   -1.68200200
 H                  6.45593400    4.09749700    0.41346900
 H                  6.58637000    3.26123900   -1.14959000
 O                  5.50000100   -0.78113300   -1.38849800
 C                  6.55739000   -1.42259200   -0.66535700
 C                  6.04000200    0.07668300   -2.39478500
 C                  7.84608100   -1.09568100   -1.41741700
 H                  6.57653800   -1.02716600    0.35910600
 H                  6.35079700   -2.49483500   -0.61551700
 C                  7.51230100    0.26053300   -2.04342100
 H                  5.92593300   -0.40124500   -3.37868400
 H                  5.46789900    1.00774000   -2.38750300
 H                  8.02976300   -1.84011400   -2.20063500
 H                  8.71582600   -1.06847600   -0.75596500
 H                  8.12405800    0.50113100   -2.91701700
 H                  7.63227500    1.06085700   -1.30413300
 O                  3.82159600   -2.95863200    0.13303300
 C                  4.33300300   -3.65246100    1.27510600
 C                  3.87281300   -3.79742100   -1.02111300
 C                  4.42625400   -5.11842900    0.86529100
 H                  5.32026300   -3.24352900    1.52840100
 H                  3.66115900   -3.47527400    2.11844300
 C                  4.72272400   -5.00451700   -0.63221900
 H                  2.85183500   -4.10675500   -1.28248000
 H                  4.29274300   -3.21685800   -1.84928400
 H                  3.46514200   -5.62042300    1.02367100
 H                  5.19704000   -5.65821800    1.42171200
 H                  4.45636200   -5.90090700   -1.19895300
 H                  5.78658600   -4.79655400   -0.79535400
 I                  3.80517000   -0.14406400    3.35116500

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        






