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

Cobalt SM (E/eq) DPEPhosIso1

1 4
 Co                 1.05026200    0.05787700   -0.76034300
 P                 -1.23457200    0.10797400    0.14441300
 P                  1.08406800    0.74860800   -3.07815300
 C                 -1.55947000    1.34311500    1.45837800
 C                 -2.52618500    1.15415700    2.45842500
 C                 -0.81832200    2.53641800    1.43525000
 C                 -2.74072300    2.14320500    3.42053400
 H                 -3.10858200    0.23849700    2.48834400
 C                 -1.03926700    3.52502100    2.39488000
 C                 -1.99937900    3.32789000    3.39093500
 H                 -3.48963500    1.98873600    4.19241300
 H                 -0.45756300    4.44227500    2.36826800
 H                 -2.16803200    4.09375900    4.14291800
 C                  0.11174000    2.22051800   -3.55417400
 C                 -0.12372600    2.55667000   -4.89686900
 C                 -0.42800400    3.01298900   -2.53247500
 C                 -0.88972700    3.67960800   -5.20718300
 H                  0.28368100    1.93906900   -5.69265000
 C                 -1.19593400    4.13567900   -2.84694400
 C                 -1.42575300    4.46900400   -4.18341400
 H                 -1.07269000    3.93776200   -6.24662000
 H                 -1.62106200    4.73896200   -2.04984700
 H                 -2.02736300    5.33960800   -4.42996300
 C                 -2.39940700    0.55263900   -1.19861900
 C                 -3.38497100    1.54070300   -1.07079600
 C                 -2.20733600   -0.04054700   -2.45827900
 C                 -4.13996100    1.94078100   -2.17376300
 H                 -3.54658800    2.01459600   -0.10794600
 C                 -2.95178800    0.35176000   -3.56907900
 C                 -3.91500300    1.35103600   -3.41929600
 H                 -4.89256300    2.71546600   -2.06230600
 H                 -2.77855800   -0.10950400   -4.53487200
 H                 -4.49006600    1.66582900   -4.28528800
 C                 -1.83437100   -1.48679500    0.82270800
 C                 -1.22960400   -1.97888400    1.99219200
 C                 -2.82988100   -2.24420900    0.19060800
 C                 -1.61960300   -3.21043300    2.51824200
 H                 -0.45214700   -1.40910000    2.49268100
 C                 -3.21206400   -3.47987200    0.71936600
 H                 -3.31460500   -1.87506900   -0.70740200
 C                 -2.60940100   -3.96558700    1.88167700
 H                 -1.14484400   -3.58081800    3.42292700
 H                 -3.98604400   -4.05863000    0.22254700
 H                 -2.90990900   -4.92661100    2.29011300
 C                  0.46525500   -0.60460100   -4.15654600
 C                 -0.64660000   -1.34883100   -3.72556000
 C                  1.06119300   -0.96131600   -5.37559200
 C                 -1.13523200   -2.42781200   -4.45559600
 C                  0.57124500   -2.03337300   -6.12388900
 H                  1.92257100   -0.40769900   -5.73455300
 C                 -0.52039600   -2.77142000   -5.66131600
 H                 -1.98940400   -2.97913700   -4.07566800
 H                  1.04860400   -2.29438500   -7.06370100
 H                 -0.89723200   -3.61208000   -6.23624500
 C                  2.80204700    1.06166700   -3.63278200
 C                  3.25531800    2.35917600   -3.91300200
 C                  3.71480800   -0.00769900   -3.65746600
 C                  4.59941100    2.57998600   -4.22460400
 H                  2.56500000    3.19676300   -3.89470800
 C                  5.05269500    0.21725100   -3.98042800
 H                  3.37911000   -1.01758700   -3.44119400
 C                  5.49877900    1.51232600   -4.26292000
 H                  4.93917900    3.58841500   -4.44419100
 H                  5.74739000   -0.61761000   -4.00192600
 H                  6.54234300    1.68654900   -4.51016300
 C                  2.22587400    1.35572800    1.53491100
 O                  2.12620300    1.47237100    0.29451100
 C                  1.99957000   -1.77105300   -0.67930700
 H                  2.89098100   -1.73865800   -1.30645700
 H                  1.22778100   -2.44148200   -1.07101400
 C                  2.16987100   -1.82345100    0.74972500
 H                  1.28869300   -2.15400100    1.29317100
 C                  3.23459000   -1.46328900    1.54933100
 C                  3.30825000    1.93810500    2.30503300
 C                  3.31067800    1.76795500    3.70247000
 C                  4.36917900    2.61413000    1.67140500
 C                  4.36340200    2.27475100    4.45960000
 H                  2.49930000    1.21932800    4.17277200
 C                  5.41918500    3.11191800    2.43276800
 H                  4.35951900    2.72171600    0.59232800
 C                  5.41560300    2.94364500    3.82463100
 H                  4.37188800    2.14394000    5.53759200
 H                  6.24565900    3.62499400    1.95011300
 H                  6.24117900    3.33155400    4.41512800
 H                  1.46690200    0.79505900    2.09118100
 H                 -0.26455500    2.73584800   -1.49545700
 H                 -0.05967700    2.68572800    0.67396300
 O                 -1.24865200   -1.04190700   -2.50793700
 C                  4.56856600   -1.04798400    1.07519100
 C                  5.71734800   -1.36027500    1.83795200
 C                  4.76531700   -0.30178300   -0.10718300
 C                  6.98918400   -0.95281200    1.43959000
 H                  5.61999100   -1.94801300    2.74607900
 C                  6.03792800    0.11076000   -0.50101100
 H                  3.91551900    0.00972500   -0.69899000
 C                  7.15914600   -0.21257500    0.26633700
 H                  7.85076500   -1.21765600    2.04744300
 H                  6.14584800    0.69645300   -1.40963700
 H                  8.15003600    0.10959700   -0.04256000
 C                  3.05742000   -1.59695300    3.05478300
 H                  3.26867200   -2.62600000    3.38783500
 H                  3.76674400   -0.93710000    3.57084200
 O                  1.71439200   -1.24013100    3.42107600
 H                  1.58312400   -1.51198100    4.34470100

-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

