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

Cobalt TS (Z/eq => syn) DPEPhosIso1

1 4
 Co                 0.99181100    0.20042700   -0.59716900
 P                 -1.31187400    0.31740600    0.15072700
 P                  1.28856500    0.76768300   -2.91894000
 C                 -1.67103700    1.63936000    1.35286600
 C                 -2.85004600    1.65214900    2.11823000
 C                 -0.71611300    2.65366400    1.52823900
 C                 -3.07508400    2.68111400    3.03222000
 H                 -3.58163100    0.85694100    2.00483700
 C                 -0.94732600    3.68120100    2.44563700
 C                 -2.12610600    3.69649000    3.19447700
 H                 -3.98816500    2.68886200    3.62070300
 H                 -0.20293200    4.46102700    2.57947100
 H                 -2.30363000    4.49381300    3.91081600
 C                  0.23567800    2.17141300   -3.41606600
 C                 -0.10395100    2.41841000   -4.75516100
 C                 -0.26482400    3.00260800   -2.40285200
 C                 -0.93696900    3.49131900   -5.07171600
 H                  0.27236600    1.77076900   -5.54237000
 C                 -1.09844000    4.07440100   -2.72437400
 C                 -1.43478400    4.31742500   -4.05824900
 H                 -1.20274400    3.68040800   -6.10799300
 H                 -1.49143500    4.70813200   -1.93445600
 H                 -2.08971700    5.14708200   -4.30958700
 C                 -2.43671600    0.53795300   -1.27280400
 C                 -3.52745800    1.41753000   -1.26916300
 C                 -2.10407400   -0.11311900   -2.47430600
 C                 -4.25965400    1.64707600   -2.43409700
 H                 -3.79040300    1.94456900   -0.35802300
 C                 -2.82400700    0.11060700   -3.64517500
 C                 -3.90222000    0.99729300   -3.61674700
 H                 -5.09714100    2.33778200   -2.41905700
 H                 -2.54550200   -0.39072300   -4.56500100
 H                 -4.45985800    1.17997500   -4.53071900
 C                 -1.77907600   -1.24813500    0.98252200
 C                 -1.36042100   -1.45207200    2.30898200
 C                 -2.42359800   -2.28683300    0.29605000
 C                 -1.58493300   -2.67702100    2.93708500
 H                 -0.86556400   -0.65338400    2.85511400
 C                 -2.64444000   -3.51206500    0.93010700
 H                 -2.75693700   -2.14741100   -0.72720300
 C                 -2.22426400   -3.71142400    2.24714300
 H                 -1.25890200   -2.82319300    3.96304400
 H                 -3.14923000   -4.30994600    0.39243800
 H                 -2.39628700   -4.66622300    2.73592800
 C                  0.77558100   -0.64657800   -3.96220600
 C                 -0.35729300   -1.37470400   -3.56184900
 C                  1.47096700   -1.07518000   -5.10156700
 C                 -0.78153400   -2.50743300   -4.24755400
 C                  1.04480100   -2.20167500   -5.80859600
 H                  2.35389300   -0.53527000   -5.42812200
 C                 -0.07453600   -2.91896900   -5.38037800
 H                 -1.65385800   -3.04836500   -3.89484800
 H                  1.59310800   -2.52134400   -6.68959200
 H                 -0.39945700   -3.80100600   -5.92395200
 C                  3.00620800    1.17287500   -3.38986300
 C                  3.36572400    2.45859500   -3.81922100
 C                  4.00378800    0.19845200   -3.20757700
 C                  4.70711100    2.76256700   -4.06472900
 H                  2.60716000    3.22144900   -3.96335700
 C                  5.33955000    0.50690800   -3.46044700
 H                  3.73793800   -0.80348000   -2.88463900
 C                  5.69402500    1.79120700   -3.88571700
 H                  4.97752400    3.76061200   -4.39820300
 H                  6.10259900   -0.25384700   -3.32198300
 H                  6.73605600    2.03214800   -4.07651500
 C                  2.42946100    0.77747500    1.73629000
 O                  2.18686400    1.19860100    0.52772200
 C                  1.86287500   -1.82686000   -0.57989100
 H                  2.69776900   -1.72090000   -1.26580000
 H                  1.00465800   -2.37440100   -0.96798600
 C                  2.04599500   -1.79062500    0.80026500
 H                  1.20116400   -2.13754300    1.39054400
 C                  3.18072600   -1.28537000    1.51247300
 C                  3.32656700   -1.73239000    2.92838900
 C                  4.57974500   -2.01418100    3.50784900
 C                  2.19204700   -1.85909800    3.76199700
 C                  4.68829600   -2.40253700    4.84565900
 H                  5.47450700   -1.91356700    2.90854500
 C                  2.30240900   -2.24512800    5.09558600
 H                  1.20346400   -1.64112300    3.37238400
 C                  3.55586800   -2.51923600    5.65182700
 H                  5.67290700   -2.61249200    5.25648100
 H                  1.40446600   -2.32741000    5.70342100
 H                  3.64472900   -2.81747400    6.69296900
 C                  4.39000100   -1.03929200    0.60453700
 H                  4.67421500   -1.97943700    0.11277000
 H                  4.06370100   -0.35187600   -0.19259500
 O                  5.58461900   -0.55435200    1.20111300
 H                  5.37641200    0.28148700    1.64899300
 C                  3.50402300    1.46234000    2.48765300
 C                  3.62710900    1.30424700    3.87920300
 C                  4.41723500    2.29311100    1.80738300
 C                  4.65458600    1.94461200    4.57125700
 H                  2.92163800    0.67637700    4.41288500
 C                  5.44166000    2.93122700    2.50530400
 H                  4.31093700    2.42492100    0.73522300
 C                  5.56666300    2.75420700    3.88837100
 H                  4.74384400    1.80857300    5.64545000
 H                  6.14221100    3.56792100    1.97190900
 H                  6.36735100    3.25027300    4.42989500
 H                  1.58830400    0.42766100    2.34117600
 H                 -0.01535000    2.79758200   -1.36438300
 H                  0.21402600    2.62581200    0.96767300
 O                 -1.02572200   -0.98681500   -2.40052100

-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

