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

Cobalt DPEPhos Cl2

0 2
 Co                 0.86325100   -0.50677000   -0.47436100
 P                 -1.30415800    0.25414000   -0.06823900
 P                  1.21962100    0.46018700   -2.55679900
 C                 -1.66119800    1.63380900    1.07450100
 C                 -2.90291100    1.72371700    1.72643400
 C                 -0.68879200    2.61820100    1.29582000
 C                 -3.17408700    2.80418000    2.56592200
 H                 -3.65428500    0.95337100    1.57720200
 C                 -0.96554800    3.69841100    2.13606700
 C                 -2.20798400    3.79537300    2.76647300
 H                 -4.13648300    2.86995000    3.06587100
 H                 -0.20556900    4.45631100    2.30469600
 H                 -2.42120200    4.63547500    3.42196300
 C                  0.30716900    1.99910000   -2.94443600
 C                 -0.47631400    2.15993200   -4.09407600
 C                  0.41376900    3.05412700   -2.02410700
 C                 -1.16630500    3.35618100   -4.30530900
 H                 -0.56169700    1.35429100   -4.81563100
 C                 -0.27572800    4.24614000   -2.23890800
 C                 -1.07268400    4.39629800   -3.37817300
 H                 -1.78174000    3.46976300   -5.19333000
 H                 -0.19579200    5.05207200   -1.51474600
 H                 -1.61785600    5.32172100   -3.54262000
 C                 -2.34880500    0.54662200   -1.54599500
 C                 -3.30652000    1.56753900   -1.62681100
 C                 -2.17475900   -0.28987200   -2.66202700
 C                 -4.07653000    1.73618400   -2.77819200
 H                 -3.44496700    2.24229300   -0.78953700
 C                 -2.94960400   -0.14152800   -3.81047000
 C                 -3.90272500    0.87594900   -3.86353300
 H                 -4.80848700    2.53690200   -2.82388300
 H                 -2.79694000   -0.80308300   -4.65571900
 H                 -4.50285300    0.99722600   -4.76081500
 C                 -2.05071300   -1.22414700    0.72897800
 C                 -1.31710400   -1.85762700    1.74743400
 C                 -3.30343600   -1.73466500    0.35710900
 C                 -1.83664500   -2.98276600    2.38790100
 H                 -0.34085500   -1.47208300    2.03128200
 C                 -3.81703000   -2.86144200    1.00247900
 H                 -3.87916900   -1.25718900   -0.42967700
 C                 -3.08624100   -3.48649400    2.01636100
 H                 -1.26179800   -3.46731000    3.17222500
 H                 -4.78899500   -3.25031300    0.71085800
 H                 -3.48827200   -4.36538900    2.51309700
 C                  0.76981400   -0.76923600   -3.84159600
 C                 -0.39578300   -1.53476600   -3.65877400
 C                  1.59720400   -1.07750300   -4.93017400
 C                 -0.71978900   -2.58725700   -4.50777800
 C                  1.26878400   -2.11706800   -5.80274600
 H                  2.51343200   -0.51794100   -5.08656600
 C                  0.11708400   -2.87593300   -5.58830700
 H                 -1.61558400   -3.16798500   -4.31248400
 H                  1.92332900   -2.34223900   -6.63948700
 H                 -0.13096400   -3.69684700   -6.25466600
 C                  2.96645700    0.93137900   -2.83353000
 C                  3.31752700    1.76870400   -3.90749200
 C                  3.95580500    0.49196600   -1.94174800
 C                  4.64852600    2.13870000   -4.09724200
 H                  2.55448200    2.13364100   -4.58921700
 C                  5.28541100    0.87441300   -2.13322400
 H                  3.68582200   -0.14087300   -1.10353600
 C                  5.63359900    1.69172100   -3.21046900
 H                  4.91517700    2.78074900   -4.93230000
 H                  6.04577900    0.53390500   -1.43597500
 H                  6.66910500    1.98736800   -3.35644700
 H                  1.03976000    2.94302400   -1.14400800
 H                  0.28802900    2.51873500    0.84066700
 O                 -1.20925900   -1.28338700   -2.55465700
 Cl                 2.11236800   -2.40704200   -1.00764100
 Cl                 1.87024400    0.24130300    1.53334600

-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

