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

Cobalt - Panti ColH with Cl

1 4
 Co                 1.19697200    0.19781600   -0.63441800
 P                 -1.22681100    0.14294700    0.06478200
 P                  1.27843400    0.59497300   -3.07793800
 C                 -1.58316900    1.20166800    1.50743500
 C                 -2.72526900    1.01992500    2.30610900
 C                 -0.66803100    2.21235600    1.82719600
 C                 -2.94323000    1.85134800    3.40420300
 H                 -3.43206700    0.22810700    2.07702100
 C                 -0.89030100    3.04544700    2.92597500
 C                 -2.02792400    2.86351200    3.71476200
 H                 -3.82452900    1.70544100    4.02221600
 H                 -0.17223900    3.82306700    3.16908400
 H                 -2.20019900    3.50256200    4.57625800
 C                  0.25628000    2.08751100   -3.35919000
 C                 -0.26462700    2.40332800   -4.62452300
 C                 -0.02436800    2.92320300   -2.26812400
 C                 -1.03987600    3.54997600   -4.79415500
 H                 -0.06791400    1.75190000   -5.47121700
 C                 -0.80263200    4.06883300   -2.44108200
 C                 -1.30994000    4.38270600   -3.70362400
 H                 -1.44138900    3.78869100   -5.77487100
 H                 -1.01935200    4.70716200   -1.58981200
 H                 -1.92238500    5.26987700   -3.83749300
 C                 -2.41673100    0.63127900   -1.23392600
 C                 -3.42509500    1.58616800   -1.05417600
 C                 -2.24185400    0.07085300   -2.50973100
 C                 -4.23176100    1.97159700   -2.12614200
 H                 -3.57306500    2.03749000   -0.07851700
 C                 -3.03429800    0.44827200   -3.58959900
 C                 -4.03078600    1.40595800   -3.38679200
 H                 -5.00998700    2.71376700   -1.97718100
 H                 -2.87540700    0.00993300   -4.56828500
 H                 -4.65090800    1.70842200   -4.22564200
 C                 -1.71294900   -1.54191800    0.61795100
 C                 -1.23999800   -1.98774900    1.86443100
 C                 -2.47734700   -2.41211400   -0.17351300
 C                 -1.50166400   -3.28660600    2.30003500
 H                 -0.68251800   -1.32181200    2.51601700
 C                 -2.74153700   -3.71074500    0.26853900
 H                 -2.87779300   -2.08681700   -1.12611800
 C                 -2.24839700   -4.15373500    1.49803700
 H                 -1.11024600   -3.60457400    3.26210000
 H                 -3.33834500   -4.37417400   -0.35170400
 H                 -2.45082700   -5.16723400    1.83340300
 C                  0.53393100   -0.68668200   -4.17027000
 C                 -0.68574500   -1.26683200   -3.79028000
 C                  1.12515400   -1.12201700   -5.36591500
 C                 -1.29751000   -2.26184500   -4.54581500
 C                  0.51421000   -2.10995300   -6.14131800
 H                  2.06573200   -0.69304300   -5.69343900
 C                 -0.69169900   -2.68231800   -5.73167600
 H                 -2.23167200   -2.69325100   -4.20085000
 H                  0.98668100   -2.43469600   -7.06344600
 H                 -1.16156700   -3.45795500   -6.32886200
 C                  2.89377400    0.91576800   -3.88107100
 C                  3.12384900    2.03063000   -4.70034600
 C                  3.90971600   -0.04014900   -3.71373300
 C                  4.35095000    2.17963100   -5.35136500
 H                  2.35389000    2.78173600   -4.83821000
 C                  5.13084800    0.11014100   -4.37125900
 H                  3.74408900   -0.91178600   -3.08635100
 C                  5.35384500    1.22085800   -5.19120800
 H                  4.51973000    3.04587200   -5.98503500
 H                  5.90530400   -0.64062600   -4.24471400
 H                  6.30520700    1.33667000   -5.70259600
 C                  2.61381200    1.01908600    1.58645400
 O                  2.35450800    1.41759300    0.24611800
 C                  2.22156300   -1.99732300   -0.15581100
 H                  3.08792300   -2.02206200   -0.80945600
 H                  1.37285700   -2.61925300   -0.43550300
 C                  2.21568300   -1.35491600    1.03456200
 H                  1.31012700   -1.46081200    1.63187800
 C                  3.24734500   -0.44352400    1.68385000
 C                  3.39337700    2.10611700    2.30359200
 C                  2.86494700    2.67632100    3.47047500
 C                  4.60150200    2.60624600    1.79523700
 C                  3.52495800    3.72568300    4.11582100
 H                  1.92684800    2.30179200    3.87220900
 C                  5.25932800    3.65716100    2.43583700
 H                  5.02664000    2.17178700    0.89898700
 C                  4.72293300    4.22203500    3.59699800
 H                  3.09998700    4.15554700    5.01901100
 H                  6.19409500    4.03407200    2.02855400
 H                  5.23605400    5.04108700    4.09386700
 H                  1.65346400    0.92384900    2.11393700
 H                  0.36119700    2.68284300   -1.28048800
 H                  0.22265900    2.33083600    1.22065000
 O                 -1.24077800   -0.88234600   -2.57858600
 C                  4.64453000   -0.53570700    1.06925500
 C                  5.76489400   -0.88918900    1.84009400
 C                  4.86527900   -0.22558400   -0.28372100
 C                  7.04869600   -0.90189300    1.28931900
 H                  5.64589100   -1.18007900    2.87593300
 C                  6.14657700   -0.23301400   -0.83709400
 H                  4.02818900    0.05555800   -0.90725500
 C                  7.25015000   -0.56549500   -0.04998600
 H                  7.89330200   -1.17673000    1.91582900
 H                  6.27651900    0.03053000   -1.88266000
 H                  8.25006300   -0.56986900   -0.47584100
 C                  3.23610700   -0.80689500    3.19263600
 H                  3.96034300   -0.17249700    3.72057200
 H                  2.24755100   -0.56696500    3.60315700
 O                  3.52515000   -2.17802800    3.39028300
 H                  2.79289200   -2.53829600    3.94243000
 C                  3.80813200    4.04708100   -1.75796800
 C                  2.04314800    5.02020000   -0.47372800
 C                  2.05051400    6.13452000   -1.29773200
 C                  2.91309700    6.20502700   -2.40053700
 H                  2.80063800    3.10730800   -0.22020000
 H                  1.36676500    6.94820300   -1.08044500
 C                  2.85605700    7.37179200   -3.34277300
 H                  2.01226600    7.24283100   -4.03382500
 H                  2.69301600    8.31011600   -2.80268000
 H                  3.76893900    7.45577000   -3.93884400
 C                  4.79005700    2.92695600   -1.85290800
 H                  5.20553200    2.85754100   -2.85796000
 H                  5.61415900    3.10391500   -1.15114200
 H                  4.32812200    1.97862000   -1.58743200
 C                  1.12063500    4.86959000    0.69278900
 H                  0.18901900    4.38714800    0.37970100
 H                  1.57422200    4.26807600    1.48481100
 H                  0.86452800    5.85185400    1.09817600
 H                  4.52957600    5.18135100   -3.41283800
 N                  2.89430700    4.00037100   -0.75457600
 C                  3.81327200    5.15055200   -2.59925600
 Cl                 0.99057900   -2.90716300    5.08906900

-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

