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

Cobalt TS (E/eq => anti) DPEPhosIso1

1 4
 Co                 1.03250200    0.19603900   -0.74566200
 P                 -1.24749000    0.29397000    0.12534100
 P                  1.19296100    0.76416500   -3.08350000
 C                 -1.53738500    1.57403300    1.39249000
 C                 -2.64930400    1.52759500    2.25106200
 C                 -0.60414600    2.61491900    1.51989800
 C                 -2.82761300    2.52048900    3.21424600
 H                 -3.36594800    0.71501800    2.17141500
 C                 -0.78668600    3.60474800    2.48803600
 C                 -1.89775600    3.55920700    3.33290300
 H                 -3.68828900    2.48096400    3.87603600
 H                 -0.05426900    4.40087900    2.58736000
 H                 -2.03633500    4.32639500    4.08968900
 C                  0.15476700    2.20793500   -3.49810900
 C                 -0.21575100    2.50389400   -4.81929700
 C                 -0.29972100    3.01795700   -2.44783100
 C                 -1.03659600    3.60066400   -5.07959700
 H                  0.12814900    1.87597900   -5.63673500
 C                 -1.12204700    4.11420200   -2.71259300
 C                 -1.49150100    4.40372100   -4.02786200
 H                 -1.32597600    3.82725200   -6.10192200
 H                 -1.47918100    4.73073000   -1.89258400
 H                 -2.13731800    5.25240900   -4.23557500
 C                 -2.44831900    0.58463700   -1.21905400
 C                 -3.51364000    1.48936000   -1.12250300
 C                 -2.20167300   -0.03438200   -2.45727600
 C                 -4.30413200    1.77699800   -2.23529700
 H                 -3.71114200    1.98870800   -0.17974200
 C                 -2.97946000    0.24872800   -3.57740300
 C                 -4.03000500    1.16093700   -3.45762000
 H                 -5.12158400    2.48625500   -2.14936700
 H                 -2.76745200   -0.22636500   -4.52813600
 H                 -4.63268600    1.38968300   -4.33177100
 C                 -1.70269200   -1.28894700    0.92937900
 C                 -1.13018300   -1.58757600    2.17876800
 C                 -2.51360400   -2.24111700    0.29759100
 C                 -1.36832200   -2.82114500    2.78387400
 H                 -0.50430700   -0.85510000    2.68287300
 C                 -2.74557000   -3.47715700    0.90695300
 H                 -2.97231100   -2.02312600   -0.66157100
 C                 -2.17330800   -3.77073900    2.14643700
 H                 -0.92516100   -3.04065600    3.75131200
 H                 -3.37942100   -4.20796600    0.41229200
 H                 -2.35585300   -4.73267400    2.61720300
 C                  0.56349300   -0.60274400   -4.13197800
 C                 -0.56463300   -1.30753200   -3.68159900
 C                  1.15092300   -1.00106000   -5.34178100
 C                 -1.07876000   -2.39568500   -4.37860800
 C                  0.63245300   -2.07995200   -6.06085000
 H                  2.02133300   -0.47432300   -5.71823900
 C                 -0.47408000   -2.78147900   -5.57710200
 H                 -1.94394800   -2.91891300   -3.98428600
 H                  1.09916500   -2.37481600   -6.99585800
 H                 -0.87068300   -3.62766800   -6.13001200
 C                  2.87902200    1.12864000   -3.68786200
 C                  3.26759600    2.43883100   -4.00501200
 C                  3.82517500    0.09084700   -3.74847400
 C                  4.58382800    2.70279200   -4.39045300
 H                  2.54890700    3.25097500   -3.95856900
 C                  5.13374600    0.35947700   -4.14949000
 H                  3.53795500   -0.92729500   -3.50272000
 C                  5.51619500    1.66606600   -4.46888200
 H                  4.87564000    3.71990400   -4.63673300
 H                  5.85524400   -0.45062500   -4.20351500
 H                  6.53754400    1.87409100   -4.77514900
 C                  2.33888300    0.79703300    1.64104100
 O                  2.17746000    1.21330400    0.41261900
 C                  2.02577000   -1.77983600   -0.75430100
 H                  2.89304700   -1.66045900   -1.39784100
 H                  1.19958000   -2.35678100   -1.17127400
 C                  2.13783100   -1.72875300    0.63069800
 H                  1.24438600   -2.05564100    1.16393900
 C                  3.17075300   -1.22598300    1.48746400
 C                  3.27118000    1.57835600    2.48267400
 C                  3.01961500    1.72237500    3.85562300
 C                  4.35905400    2.25478200    1.90838800
 C                  3.84226800    2.52447000    4.64285900
 H                  2.17921800    1.19914100    4.30201100
 C                  5.19277700    3.04286800    2.70071300
 H                  4.54329900    2.15503100    0.84495800
 C                  4.93666000    3.18085200    4.06854300
 H                  3.63453700    2.63665000    5.70381000
 H                  6.03929800    3.55442700    2.25016900
 H                  5.58325700    3.80099500    4.68406200
 H                  1.45845500    0.41150000    2.16669700
 H                 -0.02364800    2.78156200   -1.42381900
 H                  0.27705400    2.63364800    0.88628600
 O                 -1.14551000   -0.93664300   -2.47033900
 C                  4.55177300   -1.01018600    0.96838100
 C                  5.68047500   -1.46404000    1.68196200
 C                  4.78990800   -0.32409400   -0.24200600
 C                  6.97424900   -1.25699900    1.20308200
 H                  5.55078500   -1.96534400    2.63245500
 C                  6.08514300   -0.10656500   -0.71301300
 H                  3.96025000    0.09101000   -0.79808000
 C                  7.18790800   -0.57679500    0.00206000
 H                  7.82006100   -1.62551600    1.77860400
 H                  6.22534200    0.43767800   -1.64263100
 H                  8.19690800   -0.41086300   -0.36652200
 C                  3.01614200   -1.81880400    2.88771400
 H                  1.94372500   -1.83937200    3.13864000
 H                  3.35748900   -2.86850800    2.87334600
 O                  3.74021600   -1.08404800    3.86623500
 H                  3.72409400   -1.60291100    4.68683200

-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

