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

Cobalt PsynH 5 coordinated with two OH, added col and Cl nearby

1 4
 Co                 1.20587900    0.69534600   -0.33202600
 P                 -1.28225300    0.97226900    0.02698500
 P                  1.44665800    0.95900700   -2.88244800
 C                 -1.89802700    2.49907200    0.80676600
 C                 -3.10033700    2.51968900    1.53327400
 C                 -1.17623600    3.68715800    0.63244800
 C                 -3.57862600    3.72078200    2.05601100
 H                 -3.65803200    1.60144500    1.69193100
 C                 -1.66499000    4.88942200    1.14351100
 C                 -2.86673000    4.90750600    1.85376400
 H                 -4.50732000    3.73042900    2.61949500
 H                 -1.09660800    5.80477500    1.00586700
 H                 -3.24388000    5.84178100    2.26012200
 C                  0.29613500    2.11075200   -3.72097000
 C                  0.06078600    2.02721300   -5.10332600
 C                 -0.36119500    3.09134700   -2.96816600
 C                 -0.82814900    2.91154600   -5.71306200
 H                  0.56213800    1.26998400   -5.69933700
 C                 -1.25263400    3.97417500   -3.57969900
 C                 -1.48837700    3.88272100   -4.95256900
 H                 -1.01117500    2.83958600   -6.78155800
 H                 -1.76701900    4.71988400   -2.98013300
 H                 -2.18789100    4.56286900   -5.43046600
 C                 -2.33169600    0.74108500   -1.46335200
 C                 -3.50485600    1.48126800   -1.67534600
 C                 -1.89873700   -0.11548300   -2.49023900
 C                 -4.21220700    1.38038700   -2.87253500
 H                 -3.85860400    2.15890300   -0.90672600
 C                 -2.58883500   -0.21714900   -3.69648300
 C                 -3.74682400    0.53810100   -3.88302000
 H                 -5.11506700    1.96568700   -3.01718300
 H                 -2.22549900   -0.87068300   -4.48079700
 H                 -4.28216600    0.46309700   -4.82505200
 C                 -1.66797600   -0.39270200    1.18708600
 C                 -1.35545300   -0.22134000    2.54701200
 C                 -2.07574400   -1.65169700    0.72185000
 C                 -1.44585800   -1.30275600    3.42463900
 H                 -1.03227900    0.74585100    2.92189300
 C                 -2.15925000   -2.72998800    1.60623600
 H                 -2.32254000   -1.79895400   -0.32452800
 C                 -1.83895100   -2.56066000    2.95592600
 H                 -1.20487600   -1.15965500    4.47448600
 H                 -2.47713100   -3.70187300    1.23865900
 H                 -1.90148700   -3.40202700    3.64054800
 C                  1.11844400   -0.65179100   -3.70351400
 C                  0.00387200   -1.38130800   -3.26060600
 C                  1.90562500   -1.20787000   -4.72243600
 C                 -0.30547200   -2.63808400   -3.76967500
 C                  1.59522100   -2.46079500   -5.25608200
 H                  2.76696300   -0.66567300   -5.09705900
 C                  0.49778500   -3.17884600   -4.77632100
 H                 -1.16609200   -3.17284400   -3.38087200
 H                  2.21601500   -2.87571400   -6.04445200
 H                  0.26279700   -4.15782600   -5.18295700
 C                  3.11940200    1.47344800   -3.42032400
 C                  3.34490800    2.77767800   -3.88582600
 C                  4.21006500    0.59954900   -3.26726800
 C                  4.63983600    3.19960700   -4.19533300
 H                  2.51631000    3.46859300   -4.00505100
 C                  5.49542700    1.01624500   -3.60928400
 H                  4.05712700   -0.40447700   -2.88552800
 C                  5.71548800    2.31999300   -4.06387600
 H                  4.80321100    4.21585900   -4.54259500
 H                  6.32870400    0.32759200   -3.50394100
 H                  6.72127200    2.64762500   -4.31081600
 C                  2.31957300    0.16293500    2.52620900
 O                  1.58863300    1.08817900    1.68654800
 C                  1.49829100   -1.87081000   -0.41708500
 H                  2.32226800   -1.81054700   -1.12138600
 H                  0.56717700   -2.28401100   -0.78516300
 C                  1.60261400   -1.54350000    0.88344900
 H                  0.72184300   -1.67519800    1.50507200
 C                  2.82799700   -0.99973000    1.60063100
 C                  3.40830800   -2.11018000    2.49723200
 C                  4.77859100   -2.40432700    2.52816600
 C                  2.55584900   -2.82693300    3.35585900
 C                  5.28121100   -3.38590800    3.38708800
 H                  5.47948000   -1.86960400    1.89723000
 C                  3.05771700   -3.80553500    4.21351000
 H                  1.49040200   -2.61751100    3.37263800
 C                  4.42534500   -4.09049200    4.23330700
 H                  6.34829900   -3.59123700    3.39453800
 H                  2.37743000   -4.34217700    4.86933200
 H                  4.81816700   -4.85028600    4.90329400
 C                  3.86510500   -0.49107900    0.58218400
 H                  4.68661100    0.00771300    1.09733100
 H                  4.27671800   -1.33413000    0.01822200
 O                  3.27983500    0.43161500   -0.35292100
 H                  3.82626900    1.30788600   -0.38679300
 C                  3.41660000    0.84668400    3.31613400
 C                  3.77018100    0.35252200    4.57873100
 C                  4.11662900    1.94026700    2.79545800
 C                  4.81530200    0.93457500    5.29856800
 H                  3.22823800   -0.49020600    4.99822000
 C                  5.16050400    2.52524400    3.51395100
 H                  3.84294800    2.33631900    1.82770600
 C                  5.51562700    2.02157500    4.76790100
 H                  5.07742200    0.54235100    6.27754400
 H                  5.69013300    3.37593900    3.09258200
 H                  6.32551400    2.47739500    5.33120100
 H                  1.59705800   -0.27276100    3.22359300
 H                 -0.18873000    3.15845300   -1.90164000
 H                 -0.22105100    3.67611400    0.11847000
 O                 -0.75559800   -0.85520600   -2.21761500
 H                  1.12738700    1.75956600    2.29730900
 C                  5.97996400    2.72015100   -0.58356900
 C                  6.67229500    3.90871200   -0.82976000
 C                  5.97772400    5.11589000   -0.93611400
 C                  4.58590800    5.07600900   -0.77914200
 C                  3.94788800    3.86163200   -0.54267000
 H                  7.75296000    3.88604400   -0.93324000
 H                  3.99999300    5.98860500   -0.83857000
 C                  2.45638400    3.76723400   -0.36865400
 H                  1.99016300    4.75592000   -0.36664900
 H                  2.02071500    3.19630000   -1.19562200
 H                  2.19958600    3.26621200    0.56988800
 C                  6.68298800    6.41512300   -1.21911100
 H                  6.39971700    6.79793500   -2.20792700
 H                  6.40181100    7.18075500   -0.48666600
 H                  7.77056800    6.29824100   -1.19876400
 C                  6.69780400    1.41108300   -0.39782500
 H                  7.72010300    1.45877600   -0.78346200
 H                  6.75004700    1.16425500    0.67069800
 H                  6.17018500    0.59835200   -0.90460000
 N                  4.63978600    2.70512700   -0.46037600
 Cl                 0.43590600    2.88838800    3.73822500

-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

