%nprocshared=24
%mem=120GB
#p opt=(calcfc,noeigentest,ts,maxstep=3) freq=NoRaman ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Isomerization of double bond TS1 (double bond facing Co)

1 4
 Co                 1.02912900   -0.38056700   -0.88764800
 P                 -1.32472600   -0.37994700   -0.30883900
 P                  1.15106100    0.20722400   -3.30387500
 C                 -1.45440800    0.45721800    1.31577600
 C                 -2.07907800   -0.11192700    2.43345100
 C                 -0.79480400    1.69373700    1.44608900
 C                 -2.04678300    0.54976900    3.66421700
 H                 -2.58487700   -1.06883100    2.35045400
 C                 -0.77542200    2.35540500    2.67320200
 C                 -1.39784800    1.78032400    3.78642200
 H                 -2.53029500    0.10034000    4.52722800
 H                 -0.26869000    3.31230200    2.76346100
 H                 -1.37411000    2.28984600    4.74564000
 C                  0.48970200    1.91208900   -3.14984600
 C                 -0.45808600    2.46676800   -4.01826000
 C                  0.92922600    2.65713100   -2.04036300
 C                 -0.97613000    3.73987100   -3.76646400
 H                 -0.80518400    1.90541300   -4.87952900
 C                  0.41842000    3.93194200   -1.79823500
 C                 -0.54439800    4.47094900   -2.65754300
 H                 -1.72248700    4.15634300   -4.43690500
 H                  0.76674700    4.49867700   -0.93909200
 H                 -0.95528800    5.45774800   -2.46361800
 C                 -2.50691100    0.48562900   -1.40045800
 C                 -3.36630700    1.51060400   -0.98650000
 C                 -2.50546400    0.10829000   -2.75402900
 C                 -4.20172600    2.14665600   -1.90722300
 H                 -3.37624400    1.81569800    0.05521200
 C                 -3.33831800    0.73019700   -3.68081200
 C                 -4.18408900    1.75422000   -3.24703600
 H                 -4.86343200    2.94181500   -1.57754000
 H                 -3.32269500    0.43042500   -4.72225300
 H                 -4.83238700    2.24476100   -3.96752000
 C                 -2.01086800   -2.06317200   -0.11278700
 C                 -1.12289300   -3.14903400   -0.08734600
 C                 -3.39177100   -2.29322900   -0.00675700
 C                 -1.60771200   -4.45029500    0.05703400
 H                 -0.05406500   -2.98216000   -0.19234500
 C                 -3.87212400   -3.59553900    0.13826800
 H                 -4.08742800   -1.45915000   -0.04233300
 C                 -2.98185200   -4.67379800    0.17190500
 H                 -0.91264300   -5.28537700    0.07247000
 H                 -4.94139400   -3.76985700    0.22034900
 H                 -3.36039600   -5.68648100    0.28045500
 C                  0.15252300   -0.60313800   -4.62488400
 C                 -1.13894900   -1.08186300   -4.34397300
 C                  0.65307700   -0.80407800   -5.92195100
 C                 -1.89133300   -1.76997700   -5.29285200
 C                 -0.10145900   -1.47149600   -6.88806200
 H                  1.64209100   -0.44112300   -6.17931100
 C                 -1.36990800   -1.96206900   -6.57316900
 H                 -2.87331700   -2.14213200   -5.01880400
 H                  0.30765000   -1.61167200   -7.88415500
 H                 -1.95438800   -2.49355000   -7.31830900
 C                  2.80095500    0.39884700   -4.08034500
 C                  3.27129200    1.63095800   -4.55348500
 C                  3.62403600   -0.73628800   -4.16954800
 C                  4.55460000    1.72816200   -5.09797800
 H                  2.64499500    2.51550200   -4.49514000
 C                  4.90056500   -0.63694900   -4.72143400
 H                  3.27138700   -1.69524000   -3.79786900
 C                  5.37066300    0.59799500   -5.18156200
 H                  4.91344500    2.68872200   -5.45736900
 H                  5.53114900   -1.51940100   -4.78394100
 H                  6.36881300    0.67694700   -5.60337500
 C                  2.51863300   -3.19798300   -1.33468300
 H                  1.72594600   -2.77355300   -1.94850200
 H                  2.93661300   -4.14533900   -1.66891700
 C                  2.95042400   -2.59156700   -0.22426900
 H                  3.74281800   -3.06960100    0.35910200
 C                  2.42411000   -1.30442500    0.32980600
 H                  1.68235800    2.24529800   -1.37047100
 H                 -0.30209200    2.13807700    0.58357800
 O                 -1.64128200   -0.92764000   -3.06017600
 C                  3.24865300   -0.09076200    0.13194000
 C                  3.07750300    1.07459500    0.93383700
 C                  4.16054100    0.00360700   -0.95079900
 C                  3.75220100    2.25581300    0.64005300
 H                  2.41884800    1.04475200    1.79466500
 C                  4.83461200    1.18826800   -1.23543100
 H                  4.32306000   -0.86770600   -1.57339300
 C                  4.62993900    2.32679600   -0.45007800
 H                  3.60010400    3.12734700    1.27198100
 H                  5.51214100    1.22237000   -2.08408700
 H                  5.15266100    3.25224300   -0.67459200
 C                  1.78357200   -1.47553500    1.69678300
 H                  1.12470900   -0.62524900    1.93361200
 H                  1.14862100   -2.37172300    1.68432600
 O                  2.81622600   -1.60238400    2.68597800
 H                  2.38110800   -1.77761700    3.53772600

-C -P -O -H -N 0
6-31g(d)
****
-Co 0
LANL2DZ
****

-Co 0
LANL2DZ

