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

single point - Cobalt TS (E/eq => anti) DPEPhosIso1

1 4
 Co                 1.03643500    0.20101700   -0.74759700
 P                 -1.24989300    0.30927600    0.12394800
 P                  1.20423800    0.73816200   -3.09955200
 C                 -1.53767700    1.59166300    1.38959900
 C                 -2.64156900    1.54046000    2.25803700
 C                 -0.61624600    2.64521300    1.49859500
 C                 -2.82312100    2.54017400    3.21371800
 H                 -3.34990000    0.71949200    2.19200300
 C                 -0.80288000    3.64249900    2.45812900
 C                 -1.90567400    3.59166000    3.31357400
 H                 -3.67728800    2.49649900    3.88363200
 H                 -0.08035400    4.44939500    2.54245500
 H                 -2.04722800    4.36477500    4.06375500
 C                  0.17452100    2.18482000   -3.52710900
 C                 -0.19048900    2.46936300   -4.85249700
 C                 -0.28449400    3.00443400   -2.48593300
 C                 -1.00913000    3.56435400   -5.12644800
 H                  0.15652300    1.83358600   -5.66258000
 C                 -1.10528200    4.09847900   -2.76449100
 C                 -1.46846600    4.37677900   -4.08389000
 H                 -1.29381100    3.78188800   -6.15204700
 H                 -1.46641700    4.72200900   -1.95157400
 H                 -2.11304700    5.22381900   -4.30188900
 C                 -2.44729900    0.61054900   -1.22072800
 C                 -3.50450300    1.52473600   -1.12645700
 C                 -2.20458900   -0.01306900   -2.45714700
 C                 -4.29096200    1.81702600   -2.24097500
 H                 -3.69909500    2.02685600   -0.18449200
 C                 -2.97741800    0.27517300   -3.57927400
 C                 -4.02015600    1.19680000   -3.46202100
 H                 -5.10270300    2.53311700   -2.15747100
 H                 -2.76772700   -0.20275900   -4.52912000
 H                 -4.61952400    1.42965500   -4.33736200
 C                 -1.71574300   -1.27328000    0.92238400
 C                 -1.14976100   -1.57973000    2.17265000
 C                 -2.52846800   -2.21949100    0.28381200
 C                 -1.39320900   -2.81557400    2.77071200
 H                 -0.52525800   -0.85126100    2.68366100
 C                 -2.76719000   -3.45726600    0.88674300
 H                 -2.98273000   -1.99586600   -0.67603100
 C                 -2.19922000   -3.75926500    2.12616200
 H                 -0.95260000   -3.04163100    3.73776700
 H                 -3.40215100   -4.18335500    0.38661400
 H                 -2.38550100   -4.72327400    2.59112100
 C                  0.55405800   -0.63473400   -4.12996000
 C                 -0.58391700   -1.31727400   -3.67102300
 C                  1.13325200   -1.05589100   -5.33615300
 C                 -1.11656200   -2.40488900   -4.35474700
 C                  0.59673700   -2.13458500   -6.04228800
 H                  2.01107200   -0.54753700   -5.72045200
 C                 -0.51999600   -2.81340300   -5.54961600
 H                 -1.98888600   -2.91002600   -3.95252600
 H                  1.05743800   -2.44738700   -6.97445400
 H                 -0.93054000   -3.65953700   -6.09235600
 C                  2.88783300    1.07297600   -3.72843600
 C                  3.28261200    2.36763600   -4.09722100
 C                  3.82377000    0.02461700   -3.76861800
 C                  4.59490800    2.60583000   -4.51205000
 H                  2.57129400    3.18708000   -4.06966200
 C                  5.12808100    0.26706000   -4.19843800
 H                  3.53183500   -0.98217000   -3.48461300
 C                  5.51670800    1.55831000   -4.56898400
 H                  4.89158200    3.61095900   -4.79845200
 H                  5.84195900   -0.55078400   -4.23381900
 H                  6.53484800    1.74593100   -4.89830200
 C                  2.28926900    0.79412800    1.64337600
 O                  2.15754300    1.25163500    0.42798500
 C                  2.00164300   -1.79635100   -0.74060200
 H                  2.86127800   -1.68110300   -1.39544200
 H                  1.17183300   -2.37854500   -1.14208000
 C                  2.13586300   -1.72940600    0.64060600
 H                  1.26209900   -2.05851600    1.20334400
 C                  3.17869900   -1.18763500    1.45858500
 C                  3.22623600    1.48919000    2.54885100
 C                  3.02386600    1.43992700    3.93843600
 C                  4.31676300    2.21221400    2.03707500
 C                  3.90307500    2.09221000    4.80238200
 H                  2.17194000    0.89427800    4.33667000
 C                  5.19659000    2.85793400    2.90320200
 H                  4.46642800    2.25242700    0.96439100
 C                  4.99449500    2.79829100    4.28652900
 H                  3.73569800    2.05347600    5.87535900
 H                  6.04257800    3.40826100    2.50019100
 H                  5.68226900    3.30342100    4.95941000
 H                  1.39488900    0.39229200    2.13279000
 H                 -0.01462900    2.77795800   -1.45801700
 H                  0.25976600    2.66690300    0.85816600
 O                 -1.15639600   -0.92401800   -2.46352600
 C                  4.53914200   -0.90582500    0.91990000
 C                  5.68866900   -1.26444800    1.65504200
 C                  4.74161000   -0.21306900   -0.29238500
 C                  6.96927400   -0.93999200    1.20833400
 H                  5.58143900   -1.83335400    2.57120000
 C                  6.02333800    0.11796700   -0.73455400
 H                  3.89394200    0.12274200   -0.87325700
 C                  7.14679300   -0.24173100    0.01154100
 H                  7.83190700   -1.23797300    1.79934700
 H                  6.13657500    0.66511700   -1.66602800
 H                  8.14457700    0.01469000   -0.33498100
 C                  3.09164400   -1.66466700    2.89457300
 H                  3.74033600   -1.06066900    3.53980200
 H                  2.05882300   -1.53826600    3.25631100
 O                  3.46597800   -3.04970200    2.95600900
 H                  3.50409900   -3.29591100    3.89623000

-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

