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

Cobalt t-allyl Z from scan

1 4
 Co                 0.99327200   -0.40262700   -0.39133600
 P                 -1.35145400   -0.31709100    0.21953900
 P                  1.23255800    0.41046000   -2.66582900
 C                 -1.66542800    0.54181000    1.80925100
 C                 -2.46774100   -0.00024500    2.82381400
 C                 -1.02974500    1.77742200    2.02160300
 C                 -2.62829800    0.68495900    4.03114300
 H                 -2.96557200   -0.95391400    2.67871100
 C                 -1.20013000    2.46244400    3.22407500
 C                 -1.99759200    1.91472200    4.23344200
 H                 -3.24869500    0.25522800    4.81284300
 H                 -0.69974600    3.41485900    3.37521700
 H                 -2.12362000    2.44294900    5.17449800
 C                  0.48811500    2.07702500   -2.82052800
 C                  0.07544200    2.61609600   -4.04884200
 C                  0.33428300    2.83159000   -1.64877600
 C                 -0.48231700    3.89413000   -4.09676700
 H                  0.18220700    2.03812000   -4.96231100
 C                 -0.22081600    4.11069100   -1.69910800
 C                 -0.63184000    4.64139500   -2.92391000
 H                 -0.80451200    4.30565400   -5.04928900
 H                 -0.33465600    4.68503700   -0.78403900
 H                 -1.07074800    5.63443400   -2.96580800
 C                 -2.41539900    0.53297300   -0.99799300
 C                 -3.26348100    1.60438900   -0.69162400
 C                 -2.27865500    0.14321600   -2.34113900
 C                 -3.94000700    2.28382400   -1.70632400
 H                 -3.37956900    1.92005500    0.34020000
 C                 -2.94268500    0.81629000   -3.36342900
 C                 -3.77078100    1.89267300   -3.03581400
 H                 -4.58841900    3.11879400   -1.45864700
 H                 -2.80982100    0.51413500   -4.39616100
 H                 -4.28429800    2.42558000   -3.83086100
 C                 -2.05439100   -1.99621900    0.40590700
 C                 -1.18915300   -3.04428500    0.75536100
 C                 -3.41934700   -2.25965200    0.21599300
 C                 -1.68310000   -4.33915800    0.92225600
 H                 -0.12735300   -2.85059400    0.89627300
 C                 -3.90943200   -3.55627800    0.37982500
 H                 -4.09500800   -1.45564600   -0.06157200
 C                 -3.04388900   -4.59550900    0.73400100
 H                 -1.00719400   -5.14567700    1.19273100
 H                 -4.96701700   -3.75520200    0.22991000
 H                 -3.42885200   -5.60386200    0.85824400
 C                  0.42718400   -0.57291200   -4.00486600
 C                 -0.84307400   -1.13087300   -3.78442100
 C                  1.03394700   -0.80716000   -5.24932600
 C                 -1.48119700   -1.91497700   -4.74159300
 C                  0.39728600   -1.57796400   -6.22418000
 H                  2.01286400   -0.38883900   -5.45760800
 C                 -0.85642400   -2.13755600   -5.96993700
 H                 -2.45579700   -2.33534400   -4.51456600
 H                  0.88611500   -1.74347200   -7.17971800
 H                 -1.35001300   -2.74476300   -6.72296100
 C                  2.95986200    0.57665600   -3.26449100
 C                  3.50211500    1.79083100   -3.70827200
 C                  3.77663600   -0.56636600   -3.21675800
 C                  4.84375300    1.85864000   -4.09491800
 H                  2.88757800    2.68449100   -3.74793900
 C                  5.11126200   -0.49678900   -3.61433300
 H                  3.36694500   -1.51001000   -2.86658000
 C                  5.64866600    0.71861500   -4.05048300
 H                  5.25613800    2.80496200   -4.43386200
 H                  5.73189300   -1.38785900   -3.57759800
 H                  6.69075300    0.77522200   -4.35238400
 C                  3.02657100   -2.21662600    0.00565200
 H                  3.57758100   -2.74673000   -0.76452500
 H                  2.38128900   -2.81326000    0.64396000
 C                  3.21127900   -0.86625600    0.17609400
 H                  3.90947100   -0.39435200   -0.50936300
 C                  2.49271200    0.00163600    1.08539200
 H                  0.65754900    2.41787400   -0.69913500
 H                 -0.39594700    2.20601000    1.25161900
 O                 -1.45591100   -0.95074500   -2.55120000
 C                  2.77305100    1.45356300    1.09708900
 C                  2.42939100    2.25818900    2.20875900
 C                  3.34045500    2.11423900   -0.01887000
 C                  2.61621000    3.63951600    2.18966100
 H                  2.03607400    1.79854200    3.10722700
 C                  3.53040400    3.49307900   -0.03322100
 H                  3.61385700    1.55040100   -0.90195600
 C                  3.16143500    4.27141100    1.06780900
 H                  2.34365000    4.22434300    3.06471400
 H                  3.95889600    3.95996100   -0.91641700
 H                  3.30526100    5.34817000    1.05610300
 C                  1.88080900   -0.61111200    2.32722600
 H                  1.04251800    0.00352000    2.67712000
 H                  1.46120800   -1.60278900    2.10119400
 O                  2.89579200   -0.71341200    3.33470500
 H                  2.46412000   -1.03162200    4.14612300

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

-Co 0
LANL2DZ

