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

Cobalt n-allyl Z from scan

0 4
 Co                 0.89301500   -0.58737100   -0.49660000
 P                 -1.46302800   -0.53471300   -0.03086000
 P                  1.13323700    0.30455400   -2.72521900
 C                 -1.68051800    0.35477700    1.56178300
 C                 -1.96317200   -0.32646500    2.75438700
 C                 -1.37749900    1.72784900    1.61212000
 C                 -1.93794500    0.35346700    3.97551200
 H                 -2.19747900   -1.38644500    2.73709800
 C                 -1.36960600    2.40571700    2.83104800
 C                 -1.64191300    1.71770300    4.01794000
 H                 -2.15546600   -0.18634300    4.89321300
 H                 -1.14089900    3.46771800    2.85403000
 H                 -1.62429700    2.24298500    4.96875500
 C                  0.39103400    1.98089200   -2.74947400
 C                 -0.21143300    2.54471400   -3.88250000
 C                  0.43931100    2.71782100   -1.55502700
 C                 -0.76257500    3.82639800   -3.81519200
 H                 -0.25844100    1.98418700   -4.81145800
 C                 -0.10322100    4.00109000   -1.49259900
 C                 -0.70995200    4.55468600   -2.62368800
 H                 -1.23564900    4.25484600   -4.69440400
 H                 -0.05631800    4.56220200   -0.56335200
 H                 -1.14247900    5.55018200   -2.57604900
 C                 -2.56533400    0.30892400   -1.22565800
 C                 -3.48807100    1.30949300   -0.89143800
 C                 -2.41679000   -0.03897700   -2.57946500
 C                 -4.21542500    1.96663900   -1.88517800
 H                 -3.62748600    1.58884200    0.14747100
 C                 -3.13183200    0.61329600   -3.58166700
 C                 -4.02815600    1.62282500   -3.22535500
 H                 -4.92075500    2.74559600   -1.61189100
 H                 -2.98965300    0.33956900   -4.62120300
 H                 -4.58408700    2.13713700   -4.00403900
 C                 -2.19666300   -2.19227000    0.21141400
 C                 -1.34521100   -3.30589200    0.24711100
 C                 -3.58078600   -2.36965700    0.36587200
 C                 -1.87050200   -4.58528600    0.44295700
 H                 -0.27362100   -3.17156200    0.11376600
 C                 -4.10159300   -3.64847800    0.56222500
 H                 -4.24650500   -1.51146900    0.33102900
 C                 -3.24762600   -4.75609600    0.60171400
 H                 -1.20613700   -5.44472700    0.46661100
 H                 -5.17312800   -3.78221800    0.68223400
 H                 -3.65757300   -5.75110300    0.75168100
 C                  0.39322600   -0.57367000   -4.16333400
 C                 -0.87633100   -1.16439400   -4.04110400
 C                  1.06556100   -0.71223300   -5.38775400
 C                 -1.45139900   -1.88946200   -5.08124100
 C                  0.49046800   -1.42166400   -6.44397700
 H                  2.04636200   -0.26566400   -5.51501500
 C                 -0.76412800   -2.01488200   -6.29013600
 H                 -2.42651800   -2.34268700   -4.93292300
 H                  1.02702800   -1.51474000   -7.38351600
 H                 -1.21048600   -2.57544500   -7.10618100
 C                  2.88475200    0.55070200   -3.21137500
 C                  3.36759000    1.74992300   -3.75529000
 C                  3.77754900   -0.50794200   -2.97184100
 C                  4.72666000    1.88696600   -4.04978300
 H                  2.69006200    2.57668000   -3.94483400
 C                  5.13159500   -0.37075700   -3.27750200
 H                  3.41300300   -1.43692200   -2.53979100
 C                  5.60874300    0.83003800   -3.81190700
 H                  5.09429400    2.82063700   -4.46647700
 H                  5.81393400   -1.19501400   -3.08961000
 H                  6.66506500    0.94136200   -4.04018200
 C                  2.33183100   -1.91245800    0.39011600
 H                  2.76929000   -2.60815000   -0.32180700
 H                  1.77526800   -2.37215400    1.20486700
 C                  2.92943000   -0.63732200    0.53616800
 H                  3.68214300   -0.38193900   -0.20621800
 C                  2.58012200    0.36726500    1.45791800
 H                  0.90352200    2.28622000   -0.67153400
 H                 -1.15280200    2.27111300    0.69858800
 O                 -1.54439100   -1.08449000   -2.82670000
 C                  3.13588900    1.71939900    1.34551900
 C                  3.17222000    2.57847700    2.46783100
 C                  3.61501600    2.22803400    0.11434400
 C                  3.66840900    3.87629900    2.36235700
 H                  2.84581100    2.20545400    3.43296800
 C                  4.10701700    3.52558400    0.01396600
 H                  3.56748400    1.61896400   -0.78194400
 C                  4.13747000    4.35996600    1.13686400
 H                  3.69547600    4.51146900    3.24393200
 H                  4.45451400    3.88964800   -0.94938300
 H                  4.51917100    5.37404300    1.05695000
 C                  1.65696100    0.05790400    2.61315300
 H                  1.01821600    0.92370000    2.82337500
 H                  0.98725700   -0.77465400    2.35997900
 O                  2.45755300   -0.26946300    3.75973100

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

-Co 0
LANL2DZ

