%nprocshared=24
%mem=120GB
#p ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Cobalt SM (E/eq) DPEPhosIso1

1 4
 Co                 1.09931900    0.12753600   -0.83039100
 P                 -1.14705900    0.30060800    0.12514700
 P                  1.11180600    0.89873600   -3.12881600
 C                 -1.45995100    1.66070900    1.31039700
 C                 -2.48887600    1.60461600    2.26520500
 C                 -0.63966300    2.79884200    1.24904600
 C                 -2.69097100    2.67324000    3.13998500
 H                 -3.12720100    0.72829000    2.32710400
 C                 -0.84646800    3.86708400    2.12358300
 C                 -1.87152700    3.80429900    3.07062300
 H                 -3.48849000    2.62257100    3.87618200
 H                 -0.20300400    4.74079200    2.06939400
 H                 -2.03043400    4.63226200    3.75595200
 C                  0.00792200    2.27084500   -3.61363000
 C                 -0.36485400    2.49122000   -4.94915200
 C                 -0.49450000    3.10246000   -2.60418200
 C                 -1.23190200    3.53698900   -5.26415400
 H                  0.01276100    1.84283300   -5.73502800
 C                 -1.36338300    4.14744800   -2.92285600
 C                 -1.73224900    4.36396300   -4.25233600
 H                 -1.52214800    3.70426400   -6.29773300
 H                 -1.75782400    4.78076700   -2.13322300
 H                 -2.41386200    5.17249900   -4.50179700
 C                 -2.37742600    0.52803200   -1.21326100
 C                 -3.46121500    1.41216400   -1.11953400
 C                 -2.14672500   -0.11701300   -2.44138800
 C                 -4.27767500    1.66029400   -2.22285600
 H                 -3.65217700    1.92820200   -0.18426500
 C                 -2.95173800    0.12564500   -3.55280100
 C                 -4.01528200    1.02198500   -3.43661400
 H                 -5.10635700    2.35655100   -2.13709000
 H                 -2.74779600   -0.37161600   -4.49437100
 H                 -4.63779500    1.21997400   -4.30437600
 C                 -1.62645900   -1.22483400    1.02397700
 C                 -1.03429800   -1.47564200    2.27442100
 C                 -2.48082900   -2.18386700    0.46452400
 C                 -1.30143100   -2.66232700    2.95557400
 H                 -0.36475700   -0.74296400    2.71822500
 C                 -2.73910600   -3.37606500    1.14720300
 H                 -2.95140500   -2.00587600   -0.49757200
 C                 -2.15244500   -3.61790500    2.39073300
 H                 -0.84203800   -2.84300600    3.92354900
 H                 -3.40514800   -4.11251100    0.70602600
 H                 -2.35651000   -4.54486300    2.91938100
 C                  0.57207700   -0.52854200   -4.15506400
 C                 -0.48110700   -1.32883200   -3.68027300
 C                  1.18421500   -0.89607600   -5.36225700
 C                 -0.89733400   -2.47204400   -4.35434200
 C                  0.76462100   -2.03251600   -6.05711500
 H                  2.00232800   -0.30002200   -5.75324400
 C                 -0.26863600   -2.82398300   -5.55092500
 H                 -1.70475100   -3.06722800   -3.93975100
 H                  1.25243700   -2.30212000   -6.98909000
 H                 -0.58792400   -3.71468100   -6.08377200
 C                  2.78338900    1.32249900   -3.74484400
 C                  3.10559400    2.60968100   -4.19833700
 C                  3.79186600    0.34587600   -3.66493800
 C                  4.41854500    2.91239400   -4.56968300
 H                  2.33892900    3.37507900   -4.26714800
 C                  5.09792100    0.65083200   -4.04711400
 H                  3.55554100   -0.65622400   -3.31918900
 C                  5.41499700    1.93707200   -4.49615700
 H                  4.65852200    3.91219900   -4.92098100
 H                  5.86647400   -0.11463200   -3.98874100
 H                  6.43390900    2.17563300   -4.78818400
 C                  2.23120400    1.19337400    1.61756400
 O                  2.26147500    1.35912800    0.38283300
 C                  1.90440300   -1.77316100   -0.90460900
 H                  2.79601300   -1.75987900   -1.53100800
 H                  1.08897900   -2.35193800   -1.34696200
 C                  2.06672000   -1.96127400    0.51323800
 H                  1.16748900   -2.31524300    1.01572600
 C                  3.13610300   -1.72224500    1.35565800
 C                  3.27989400    1.63344300    2.51561100
 C                  3.09956100    1.46441200    3.90145900
 C                  4.48204800    2.17237000    2.01709600
 C                  4.11266900    1.83306400    4.78199000
 H                  2.16877600    1.04387500    4.27426200
 C                  5.49246100    2.52931600    2.90104500
 H                  4.61188400    2.27812300    0.94616300
 C                  5.30775700    2.36090500    4.28041500
 H                  3.97861900    1.70674600    5.85209300
 H                  6.42774300    2.93084500    2.52299100
 H                  6.10246800    2.63974200    4.96683000
 H                  1.36340500    0.69734800    2.07436200
 H                 -0.21898100    2.91723400   -1.57100700
 H                  0.16987500    2.84256600    0.52755400
 O                 -1.08385400   -1.00912500   -2.46423900
 C                  4.47596500   -1.24934200    0.96030200
 C                  5.59155700   -1.52222300    1.78737400
 C                  4.71305000   -0.46908400   -0.19349400
 C                  6.86283900   -1.04503300    1.47708600
 H                  5.45697600   -2.14295400    2.66623400
 C                  5.98617500    0.00965300   -0.50161500
 H                  3.89267200   -0.18433800   -0.83530700
 C                  7.07200800   -0.27464400    0.32893100
 H                  7.69655400   -1.28099500    2.13393500
 H                  6.12005300    0.61771900   -1.39254900
 H                  8.06395500    0.09828700    0.08778500
 C                  2.91971800   -2.04204800    2.81774500
 H                  3.41055000   -1.28645100    3.44824200
 H                  1.84319900   -2.01282100    3.04256000
 O                  3.44620300   -3.34903300    3.11114600
 H                  3.42537200   -3.45391400    4.07790400

-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


