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

Cobalt allyl hapto3 E

1 4
 Co                 1.14291500   -0.41496100   -0.91146200
 P                 -1.06066800   -0.16416300    0.07010500
 P                  1.10220500    0.38082700   -3.19346200
 C                 -1.05770100    1.04300100    1.44531900
 C                 -2.06381000    1.09168900    2.42379800
 C                  0.00254100    1.96140900    1.50304800
 C                 -2.00816200    2.04894100    3.43795400
 H                 -2.88394200    0.38026500    2.39531600
 C                  0.05319100    2.92213800    2.51479300
 C                 -0.95296200    2.96562700    3.48327100
 H                 -2.78914100    2.07965500    4.19274600
 H                  0.87990900    3.62616300    2.54995400
 H                 -0.91339800    3.70887000    4.27487400
 C                  0.29000000    1.98243000   -3.52693200
 C                 -0.03607300    2.38944900   -4.83079200
 C                 -0.03092500    2.80690200   -2.43961300
 C                 -0.67285300    3.61253700   -5.03829500
 H                  0.19947100    1.74948900   -5.67671300
 C                 -0.67096000    4.02928000   -2.65149700
 C                 -0.99177700    4.43156000   -3.94986800
 H                 -0.92645800    3.92387500   -6.04783200
 H                 -0.92943200    4.65672700   -1.80326900
 H                 -1.49751200    5.37891600   -4.11501000
 C                 -2.25305000    0.50764700   -1.15421500
 C                 -3.08705900    1.60510200   -0.89798700
 C                 -2.22954400   -0.01707100   -2.45862600
 C                 -3.85397600    2.17294600   -1.91569100
 H                 -3.12022100    2.03318500    0.09847900
 C                 -2.98516200    0.54390100   -3.48638600
 C                 -3.79324800    1.64690400   -3.20786000
 H                 -4.48656600    3.02907400   -1.70161000
 H                 -2.93722300    0.12904800   -4.48722600
 H                 -4.37647200    2.09279100   -4.00828600
 C                 -1.83920400   -1.68082800    0.75414700
 C                 -1.37035400   -2.19367600    1.97617700
 C                 -2.83064300   -2.38359400    0.05389900
 C                 -1.88300100   -3.38686400    2.48496700
 H                 -0.61914800   -1.65277600    2.54336500
 C                 -3.33735300   -3.58101800    0.56515600
 H                 -3.21667500   -2.00257000   -0.88528600
 C                 -2.86503700   -4.08663800    1.77798700
 H                 -1.51642700   -3.76684700    3.43470200
 H                 -4.10791800   -4.11411400    0.01482600
 H                 -3.26259900   -5.01726300    2.17333900
 C                  0.28134300   -0.81523300   -4.31924200
 C                 -0.91431700   -1.42553700   -3.90093900
 C                  0.80720600   -1.18050300   -5.56761900
 C                 -1.56009000   -2.37920200   -4.68183300
 C                  0.16140300   -2.12855200   -6.36378100
 H                  1.73272300   -0.73040900   -5.91255500
 C                 -1.01772600   -2.73099600   -5.91983800
 H                 -2.47350400   -2.83408300   -4.31189100
 H                  0.58460100   -2.40023200   -7.32624300
 H                 -1.51704400   -3.47567300   -6.53260500
 C                  2.82290900    0.52021100   -3.80636900
 C                  3.36675200    1.72393000   -4.27512300
 C                  3.64912400   -0.61242400   -3.68631200
 C                  4.71974700    1.79131900   -4.62166200
 H                  2.74392600    2.60766600   -4.37085400
 C                  4.99559800   -0.54110100   -4.03957100
 H                  3.23756800   -1.54694300   -3.31379300
 C                  5.53452600    0.66328400   -4.50507700
 H                  5.13321000    2.72803300   -4.98505700
 H                  5.62500800   -1.42148200   -3.94465600
 H                  6.58578800    0.72079600   -4.77296500
 C                  3.29823641   -0.90051188   -1.38730856
 H                  3.74304071    0.07542330   -1.57203178
 H                  3.67256934   -1.69611381   -2.03203053
 C                  2.90260411   -1.28564036   -0.07448812
 H                  2.81319072   -2.36115420    0.06953415
 C                  2.56639934   -0.52841300    1.05777395
 H                  0.19682700    2.48191900   -1.42809800
 H                  0.79908100    1.92211000    0.76345800
 O                 -1.43174400   -1.13529700   -2.64258000
 C                  2.96494326    0.85540713    1.35960466
 C                  2.85090756    1.34114657    2.68721345
 C                  3.40714220    1.78304491    0.38409415
 C                  3.14760578    2.66247821    3.00930667
 H                  2.56035305    0.65896629    3.47753164
 C                  3.69531634    3.10849622    0.70777099
 H                  3.52078705    1.49535784   -0.65187818
 C                  3.56752723    3.56062979    2.02266066
 H                  3.05394005    2.99201583    4.04093181
 H                  4.02249563    3.78480113   -0.07790719
 H                  3.79504821    4.59236873    2.27592530
 C                  1.69127297   -1.22833724    2.07604519
 H                  0.90823413   -0.54836095    2.44140484
 H                  1.18368581   -2.07842832    1.60099557
 O                  2.51070317   -1.68646391    3.16407937
 H                  1.90953344   -2.01428398    3.85503137

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

-Co 0
LANL2DZ

