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

Cobalt - PantiH Col after proton transfer

1 4
 Co                 1.18901600    0.25654300   -0.55519600
 P                 -1.20135600    0.08084100    0.14140200
 P                  1.38620600    0.30348000   -3.06826300
 C                 -1.61664600    0.87825100    1.72425000
 C                 -2.74195000    0.49231200    2.47113900
 C                 -0.78670600    1.90377600    2.19379800
 C                 -3.02267300    1.13517500    3.67670600
 H                 -3.38897800   -0.30512100    2.11824700
 C                 -1.07182200    2.54487100    3.39985900
 C                 -2.18903000    2.15756300    4.14277800
 H                 -3.89031100    0.83421100    4.25684700
 H                 -0.41639800    3.33081100    3.76219400
 H                 -2.40611200    2.64623400    5.08818600
 C                  0.76052600    1.92613600   -3.62314700
 C                  0.60394400    2.23632100   -4.98460600
 C                  0.37555600    2.86011000   -2.65240000
 C                  0.08724200    3.47559300   -5.35973500
 H                  0.87733800    1.51064300   -5.74490600
 C                 -0.14155400    4.09949800   -3.03042200
 C                 -0.28412200    4.40761100   -4.38421800
 H                 -0.03012800    3.71339600   -6.41313000
 H                 -0.42801400    4.81811700   -2.26877600
 H                 -0.68853000    5.37094000   -4.68171400
 C                 -2.19357200    0.90917300   -1.14076400
 C                 -2.92666800    2.08436400   -0.93559400
 C                 -2.08310400    0.39353000   -2.44257800
 C                 -3.52145800    2.73206000   -2.01995300
 H                 -3.02299400    2.49280400    0.06588400
 C                 -2.66915300    1.02800300   -3.53284900
 C                 -3.38462300    2.20748200   -3.30833200
 H                 -4.08596300    3.64537800   -1.85971900
 H                 -2.55974800    0.62150500   -4.53208000
 H                 -3.83758900    2.71785300   -4.15309400
 C                 -1.80891900   -1.63980100    0.30092500
 C                 -1.05616200   -2.54790600    1.06263300
 C                 -3.00656500   -2.06233800   -0.29395600
 C                 -1.49301600   -3.86430900    1.21803000
 H                 -0.14129500   -2.23651100    1.55613100
 C                 -3.43815400   -3.38021200   -0.13551200
 H                 -3.60380000   -1.36921800   -0.87784600
 C                 -2.68152400   -4.28376900    0.61520600
 H                 -0.90510200   -4.55825400    1.81208300
 H                 -4.36750200   -3.69942000   -0.59887500
 H                 -3.01902200   -5.30951400    0.73396000
 C                  0.44279400   -0.90504600   -4.08943500
 C                 -0.86232600   -1.25444400   -3.71561600
 C                  0.95641300   -1.45546500   -5.27496000
 C                 -1.63899200   -2.12979700   -4.46779700
 C                  0.18335400   -2.32542700   -6.04584400
 H                  1.96200400   -1.20938900   -5.59723400
 C                 -1.11034600   -2.66517300   -5.64347300
 H                 -2.63704000   -2.38119700   -4.12374300
 H                  0.59744900   -2.74104300   -6.95947700
 H                 -1.70779800   -3.34867300   -6.23918400
 C                  3.09344000    0.07427800   -3.68707300
 C                  3.75876400    1.02815500   -4.46816500
 C                  3.72301700   -1.14997900   -3.39914800
 C                  5.03807000    0.75594500   -4.96140000
 H                  3.28293200    1.97382300   -4.70292300
 C                  4.99427500   -1.41952100   -3.90202200
 H                  3.21187200   -1.89901200   -2.79972600
 C                  5.65346700   -0.46676500   -4.68574000
 H                  5.54680400    1.49996900   -5.56769700
 H                  5.47239400   -2.36858900   -3.67824100
 H                  6.64556700   -0.67657200   -5.07498000
 C                  2.72005200    1.42931900    1.81293800
 O                  2.18551300    1.70729800    0.46926100
 C                  2.49999300   -1.77728400    0.13493500
 H                  3.39065600   -1.86749000   -0.47807200
 H                  1.68133400   -2.46425700   -0.07114900
 C                  2.42441700   -0.92049700    1.17581400
 H                  1.49932100   -0.93198800    1.76001400
 C                  3.45368700    0.03997100    1.75209600
 C                  3.48682500    2.63487800    2.31011500
 C                  3.05803800    3.25204600    3.49291300
 C                  4.55534900    3.19904700    1.59970100
 C                  3.68483400    4.40799600    3.96065900
 H                  2.24763600    2.80885600    4.06462600
 C                  5.17893800    4.35741400    2.06433900
 H                  4.90161700    2.74081700    0.68294200
 C                  4.74557100    4.96744000    3.24438200
 H                  3.34138800    4.86855400    4.88302400
 H                  6.00354200    4.78461400    1.49982300
 H                  5.23195000    5.87067100    3.60336200
 H                  1.85704000    1.28388300    2.46869800
 H                  0.47662900    2.63124900   -1.59582100
 H                  0.08273500    2.19003300    1.61572500
 O                 -1.35386200   -0.77756400   -2.51180300
 C                  4.77027000    0.12498700    0.98235800
 C                  6.00802700    0.07608200    1.64439800
 C                  4.78105200    0.36110900   -0.40105700
 C                  7.20396600    0.25397600    0.94491000
 H                  6.04619900   -0.05646100    2.71828400
 C                  5.97191600    0.54942300   -1.10276900
 H                  3.84842900    0.43423400   -0.94240400
 C                  7.19388000    0.49505300   -0.43013900
 H                  8.14620900    0.21826000    1.48535100
 H                  5.93701200    0.74129700   -2.17023500
 H                  8.12545500    0.64258200   -0.97010600
 C                  3.63580100   -0.50002700    3.21796600
 H                  2.64713700   -0.74767300    3.62205200
 H                  4.20388400   -1.43690200    3.14280000
 O                  4.29201800    0.38919900    4.08654800
 H                  3.61390400    0.69794800    4.73105600
 H                  2.15966600    2.72312000    0.23123300
 C                  2.95383900    4.53273800   -1.39161800
 C                  3.05606400    5.81729900   -1.92856500
 C                  2.32389200    6.87049200   -1.37737900
 C                  1.50271200    6.57226300   -0.28416100
 C                  1.43146700    5.27020200    0.20834700
 H                  3.71084700    5.98887200   -2.77790600
 H                  0.91377700    7.35252700    0.18896500
 C                  0.52343900    4.92770400    1.35460500
 H                  0.18471300    5.82895400    1.87297300
 H                 -0.36541200    4.39530700    0.99657000
 H                  1.03410600    4.28572600    2.07696600
 C                  2.38400200    8.26168100   -1.94784100
 H                  1.49901400    8.45641600   -2.56811500
 H                  2.39337800    9.01569700   -1.15312200
 H                  3.26910300    8.40269600   -2.57565500
 C                  3.75385400    3.39775800   -1.96459800
 H                  3.97758800    3.56848000   -3.02029300
 H                  4.70679300    3.28730100   -1.43528100
 H                  3.21681600    2.45434800   -1.86849600
 N                  2.14846600    4.26429700   -0.34236900
 Cl                 1.80143000    0.81780700    5.96945900

-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

