%nprocshared=8
%mem=20GB
#p ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Cobalt Psyn 5 coordinated with two OH, with colH and Cl nearby

1 4
 Co                 1.19516800    0.61653600   -0.20499500
 P                 -1.31765100    0.77822500    0.07792200
 P                  1.41768500    0.90240000   -2.76714800
 C                 -1.85142000    2.29696100    0.93223100
 C                 -3.07321800    2.39804700    1.61637900
 C                 -1.00197300    3.41011700    0.86567000
 C                 -3.44044100    3.60650400    2.20822900
 H                 -3.72886200    1.53556100    1.69156700
 C                 -1.37688500    4.62133200    1.44702400
 C                 -2.59750200    4.71915800    2.11850600
 H                 -4.38392800    3.68018300    2.74162400
 H                 -0.71025100    5.47754300    1.39495500
 H                 -2.88801300    5.65723400    2.58309900
 C                  0.33035100    2.08832500   -3.64667000
 C                  0.16929200    2.04228100   -5.04144500
 C                 -0.34812800    3.06680400   -2.90777000
 C                 -0.65825300    2.96485600   -5.68059900
 H                  0.68400100    1.28402300   -5.62478500
 C                 -1.17789300    3.98837500   -3.54947600
 C                 -1.33318800    3.93801100   -4.93589400
 H                 -0.78171000    2.92159300   -6.75916100
 H                 -1.70898900    4.73326700   -2.96353900
 H                 -1.98402400    4.64981700   -5.43612600
 C                 -2.32394000    0.71691400   -1.45682000
 C                 -3.42877400    1.54998100   -1.68428100
 C                 -1.90190100   -0.12032800   -2.50237800
 C                 -4.07933700    1.55507400   -2.91803200
 H                 -3.77014600    2.21636000   -0.89969900
 C                 -2.53636200   -0.12157600   -3.74279700
 C                 -3.62641900    0.72553300   -3.94558100
 H                 -4.92852800    2.21247900   -3.07790500
 H                 -2.17984300   -0.76673600   -4.53776700
 H                 -4.11939600    0.73343000   -4.91333700
 C                 -1.87790300   -0.62073000    1.12382900
 C                 -1.66059600   -0.55842000    2.51145300
 C                 -2.37730300   -1.80260900    0.55606600
 C                 -1.93852600   -1.66688700    3.31271600
 H                 -1.27166100    0.34455700    2.97336400
 C                 -2.64879400   -2.90907600    1.36460900
 H                 -2.55676000   -1.86854500   -0.51170000
 C                 -2.42682000   -2.84637300    2.74225200
 H                 -1.77064800   -1.60444200    4.38460300
 H                 -3.03826000   -3.81841700    0.91474700
 H                 -2.63835900   -3.70905100    3.36816100
 C                  1.09945900   -0.69610800   -3.62409400
 C                 -0.02519300   -1.44012600   -3.23028800
 C                  1.92317600   -1.23535300   -4.62365800
 C                 -0.31326400   -2.68703100   -3.77596500
 C                  1.63736700   -2.47963100   -5.19010900
 H                  2.79720900   -0.68578200   -4.95627200
 C                  0.52529300   -3.20853700   -4.76351200
 H                 -1.18587000   -3.22965700   -3.42639100
 H                  2.28827200   -2.87897800   -5.96224300
 H                  0.30687800   -4.17998700   -5.19680500
 C                  3.12084300    1.36039200   -3.27397300
 C                  3.40482300    2.57844200   -3.90792700
 C                  4.18016700    0.49498900   -2.94719900
 C                  4.72542300    2.93050100   -4.20132700
 H                  2.60180700    3.25844600   -4.17299600
 C                  5.49165800    0.83385700   -3.27520000
 H                  3.97794400   -0.44222800   -2.43955900
 C                  5.77007300    2.05910800   -3.89029900
 H                  4.93168200    3.88269000   -4.68228800
 H                  6.30012100    0.14927700   -3.03522100
 H                  6.79545400    2.32935000   -4.12653400
 C                  2.30774700    0.20119600    2.66596400
 O                  1.32765200    0.97082000    1.94440100
 C                  1.36597700   -1.90232900   -0.21648200
 H                  2.17489900   -1.88524700   -0.94117700
 H                  0.41666200   -2.30435600   -0.55212800
 C                  1.51600800   -1.52709800    1.06828800
 H                  0.65758400   -1.62184000    1.72749200
 C                  2.77587700   -0.96481000    1.71311400
 C                  3.42840200   -2.08332700    2.54263000
 C                  4.77578600   -2.44150200    2.39391100
 C                  2.66248400   -2.77011100    3.50148000
 C                  5.34080900   -3.44908600    3.18152900
 H                  5.40812500   -1.93674400    1.67249100
 C                  3.22501100   -3.77488300    4.28787300
 H                  1.61603900   -2.51556000    3.64382900
 C                  4.57075800   -4.11885600    4.13240100
 H                  6.38931800   -3.70374300    3.05032500
 H                  2.61112800   -4.28668700    5.02417400
 H                  5.01236900   -4.89916600    4.74623100
 C                  3.72462900   -0.39529300    0.63616400
 H                  4.60993700    0.00249600    1.14083100
 H                  4.06811000   -1.21208400   -0.01802100
 O                  3.12188300    0.61838100   -0.13362300
 H                  4.03302100    1.96041400   -0.33761800
 C                  3.45550000    1.06545100    3.15662800
 C                  4.33259700    0.58191700    4.13847400
 C                  3.68713300    2.33108300    2.60820600
 C                  5.43877400    1.33732200    4.53307200
 H                  4.15006500   -0.38542000    4.59614300
 C                  4.79009000    3.09012100    3.00449900
 H                  2.98904000    2.71967300    1.87904600
 C                  5.67775500    2.59076800    3.96104300
 H                  6.11070500    0.94826800    5.29362800
 H                  4.95311500    4.07134100    2.56559200
 H                  6.53812100    3.17844600    4.27029700
 H                  1.79916000   -0.24518900    3.52565700
 H                 -0.24547200    3.10184200   -1.82929200
 H                 -0.03820400    3.31955300    0.37302200
 O                 -0.82937100   -0.94863600   -2.20675300
 H                  0.79233600    1.48569300    2.62018000
 C                  5.95237800    2.78223000   -0.43330500
 C                  6.69011500    3.93619100   -0.66392500
 C                  6.05210100    5.15457700   -0.92298400
 C                  4.65125600    5.17000000   -0.93895900
 C                  3.92989300    4.00670200   -0.71857200
 H                  7.77253800    3.87890400   -0.62944500
 H                  4.11188400    6.09324300   -1.12397500
 C                  2.43302000    3.97166500   -0.74465200
 H                  2.02441400    4.89700200   -0.32966800
 H                  2.07325600    3.87816900   -1.77363200
 H                  2.04614400    3.13356100   -0.16268200
 C                  6.83143500    6.41625900   -1.16025800
 H                  6.50304300    6.90525400   -2.08462400
 H                  6.65786500    7.12615700   -0.34186500
 H                  7.90548800    6.22322800   -1.22547400
 C                  6.58127400    1.47187100   -0.07638500
 H                  7.63873100    1.47031100   -0.35088300
 H                  6.50865000    1.31289000    1.00682500
 H                  6.08404500    0.63963400   -0.57858200
 N                  4.59981100    2.85160600   -0.48376300
 Cl                 0.05556300    2.22987700    4.37522400

-C -H 0
cc-pvtz
****
-O -N -P -Cl 0
aug-cc-pvtz
****
-Co     0
S    1   1.00
      7.1760000              1.0000000
S    1   1.00
      2.0090000              1.0000000
S    1   1.00
      0.8055000              1.0000000
S    1   1.00
      0.1070000              1.0000000
S    1   1.00
      0.0375000              1.0000000
P    1   1.00
     21.3900000              1.0000000
P    1   1.00
      2.6500000              1.0000000
P    1   1.00
      0.8619000              1.0000000
P    1   1.00
      0.0800000              1.0000000
P    1   1.00
      0.0230000              1.0000000
D    3   1.00
     39.2500000              0.0361541
     10.7800000              0.1896744
      3.4960000              0.4524981
D    1   1.00
      1.0660000              1.0000000
D    1   1.00
      0.2606000              1.0000000
****

-CO     0
CO-ECP     2     10
d potential
  3
1    434.1076104            -10.0000000
2     78.8402758            -66.7240276
2     19.6037749            -11.7192243
s-d potential
  4
0    151.2307582              3.0000000
1    169.6790026             20.1553110
2     64.9909423            413.3762244
2     12.5076287            133.8727705
p-d potential
  4
0     92.7319924              5.0000000
1    121.1910183              6.1892353
2     48.6265909            326.3215919
2     11.9966971             73.8788970

