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

Co - ZEq <=> Psyn rotOH TS opt

1 4
 Co                 1.04344200   -0.04280200   -0.61937100
 P                 -1.29317900    0.03823000    0.12974400
 P                  1.23958400    0.56659800   -2.95783400
 C                 -1.56682400    1.24786500    1.46996000
 C                 -2.66893300    1.17465000    2.33877100
 C                 -0.62930500    2.28182500    1.62696800
 C                 -2.82707000    2.12697100    3.34594900
 H                 -3.39580300    0.37477200    2.23183700
 C                 -0.79259300    3.23282500    2.63616700
 C                 -1.89029900    3.15507300    3.49601800
 H                 -3.68003200    2.06532200    4.01584100
 H                 -0.05789000    4.02435700    2.75339500
 H                 -2.01474400    3.89086400    4.28561400
 C                  0.28546300    2.07313300   -3.35958000
 C                  0.01567600    2.44615500   -4.68628500
 C                 -0.20622300    2.85425500   -2.30475400
 C                 -0.73159100    3.59435000   -4.94700800
 H                  0.38240500    1.83805200   -5.50877400
 C                 -0.95696700    4.00057500   -2.56919100
 C                 -1.21819700    4.37115100   -3.89004000
 H                 -0.93919800    3.88079500   -5.97421000
 H                 -1.34369100    4.59346500   -1.74524200
 H                 -1.80621700    5.26084300   -4.09787100
 C                 -2.42616000    0.50563000   -1.23063700
 C                 -3.41900700    1.48502400   -1.08830200
 C                 -2.20023800   -0.03727900   -2.50869000
 C                 -4.15359500    1.92034700   -2.19102400
 H                 -3.60310400    1.92619300   -0.11427600
 C                 -2.92181100    0.39456500   -3.61915700
 C                 -3.89587900    1.38048000   -3.45248700
 H                 -4.91364900    2.68553700   -2.06657600
 H                 -2.72190500   -0.02566700   -4.59825900
 H                 -4.45328800    1.72503400   -4.31862900
 C                 -1.86435500   -1.57544700    0.78552100
 C                 -1.48280900   -1.95372200    2.08418200
 C                 -2.58239100   -2.47990100   -0.00999300
 C                 -1.80922600   -3.21763000    2.57535000
 H                 -0.94954800   -1.25555200    2.72256400
 C                 -2.90628300   -3.74458400    0.48651700
 H                 -2.89376700   -2.20540600   -1.01153500
 C                 -2.51831800   -4.11815600    1.77520100
 H                 -1.51082300   -3.49543600    3.58240000
 H                 -3.46720200   -4.43584600   -0.13643900
 H                 -2.77191600   -5.10333600    2.15645100
 C                  0.59428100   -0.70417400   -4.10772600
 C                 -0.61299600   -1.34317800   -3.77971100
 C                  1.24076600   -1.07474700   -5.29520900
 C                 -1.16017600   -2.33261100   -4.58978100
 C                  0.69373200   -2.05762600   -6.12278600
 H                  2.17681300   -0.59827100   -5.56848600
 C                 -0.50187700   -2.68729300   -5.76990700
 H                 -2.08828300   -2.81022900   -4.29248500
 H                  1.20569900   -2.33276800   -7.03999300
 H                 -0.92470400   -3.45648600   -6.40919400
 C                  2.96978800    0.88041300   -3.45395200
 C                  3.40469100    2.13980500   -3.89338100
 C                  3.90230100   -0.15771500   -3.29084100
 C                  4.75641200    2.35105000   -4.17392600
 H                  2.69682500    2.95270700   -4.01777800
 C                  5.24893900    0.05811600   -3.57909400
 H                  3.57828000   -1.13203100   -2.93986000
 C                  5.67855700    1.31329100   -4.01917700
 H                  5.08627800    3.32853300   -4.51489500
 H                  5.96219400   -0.74993900   -3.44643200
 H                  6.72955900    1.48267000   -4.23647100
 C                  2.55888200    0.95280200    1.54219700
 O                  2.34996900    1.12434900    0.26211600
 C                  2.05281200   -1.99454500   -0.32894700
 H                  2.91957400   -1.90978900   -0.97438000
 H                  1.23858600   -2.63436500   -0.67254700
 C                  2.17100900   -1.78228300    1.04471800
 H                  1.29948900   -2.07422600    1.62808300
 C                  3.23181800   -1.16617400    1.76996300
 C                  3.20375700   -1.32662400    3.25117400
 C                  4.38350500   -1.51031300    3.99813000
 C                  1.99112300   -1.25815600    3.97195000
 C                  4.35152900   -1.62423600    5.39034400
 H                  5.34369700   -1.57820400    3.49919800
 C                  1.95840800   -1.37161500    5.35933600
 H                  1.05790500   -1.09084200    3.44349100
 C                  3.14221300   -1.55512500    6.08189700
 H                  5.28244600   -1.76957000    5.93255300
 H                  1.00555000   -1.30831000    5.87901300
 H                  3.11932400   -1.64102900    7.16475900
 C                  4.61043400   -1.05933600    1.11804400
 H                  5.24744200   -0.40483100    1.72763200
 H                  5.08915600   -2.04827300    1.09796900
 O                  4.60957700   -0.60068800   -0.23138100
 H                  3.98407300    0.14273900   -0.29844200
 C                  3.65822200    1.69125100    2.18447700
 C                  3.69944700    1.80792600    3.58605900
 C                  4.67863500    2.28405400    1.41682100
 C                  4.74385000    2.49216200    4.20548500
 H                  2.91337600    1.35954800    4.18491100
 C                  5.71841300    2.96868400    2.04040100
 H                  4.65001500    2.20606100    0.33506200
 C                  5.75702700    3.07129100    3.43596600
 H                  4.76673600    2.57211100    5.28875200
 H                  6.50107800    3.42341300    1.43927300
 H                  6.57188000    3.60293600    3.91985000
 H                  1.69359800    0.75856100    2.17958200
 H                 -0.01954700    2.55496800   -1.27763900
 H                  0.23380300    2.33797100    0.97050900
 O                 -1.23414300   -1.02931400   -2.57327200

-C -H 0
cc-pvtz
****
-O -N -P 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

