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

Cobalt TS (E/eq => anti) DPEPhosIso1

1 4
  Co        1.00649        0.23008       -0.72351
   P       -1.21542        0.23941        0.21629
   P        1.18624        0.81283       -3.02639
   C       -1.50254        1.50572        1.49586
   C       -2.48912        1.35139        2.48502
   C       -0.71012        2.66715        1.47909
   C       -2.68556        2.35263        3.43879
   H       -3.09535        0.44383        2.51770
   C       -0.91870        3.66970        2.42944
   C       -1.90483        3.51393        3.40920
   H       -3.45092        2.22283        4.20773
   H       -0.29775        4.56818        2.41129
   H       -2.06179        4.29528        4.15676
   C        0.12434        2.18387       -3.59474
   C       -0.13199        2.38875       -4.96068
   C       -0.50454        2.99446       -2.64022
   C       -1.01728        3.39107       -5.36059
   H        0.35083        1.75586       -5.70910
   C       -1.39505        3.99165       -3.04389
   C       -1.65510        4.18751       -4.40240
   H       -1.22005        3.55071       -6.42249
   H       -1.89369        4.60836       -2.29412
   H       -2.35795        4.96155       -4.71947
   C       -2.38345        0.60599       -1.13646
   C       -3.42996        1.53226       -1.04024
   C       -2.10984        0.01908       -2.38553
   C       -4.16330        1.88795       -2.17404
   H       -3.65390        1.99376       -0.07638
   C       -2.81933        0.38200       -3.52875
   C       -3.84280        1.32736       -3.41382
   H       -4.97216        2.61663       -2.09204
   H       -2.56673       -0.05679       -4.49416
   H       -4.39429        1.62959       -4.30685
   C       -1.77567       -1.33706        0.94881
   C       -1.16947       -1.78844        2.13412
   C       -2.75817       -2.12527        0.33353
   C       -1.54128       -3.01130        2.69298
   H       -0.41694       -1.17316        2.63312
   C       -3.13259       -3.34699        0.90021
   H       -3.24243       -1.77959       -0.58096
   C       -2.52475       -3.79315        2.07618
   H       -1.06149       -3.35683        3.61160
   H       -3.90464       -3.95201        0.41915
   H       -2.82396       -4.74629        2.51854
   C        0.63082       -0.62444       -4.02334
   C       -0.49386       -1.32830       -3.55989
   C        1.26306       -1.07949       -5.18991
   C       -0.97008       -2.46192       -4.21198
   C        0.78902       -2.21266       -5.85785
   H        2.13755       -0.55113       -5.57280
   C       -0.32299       -2.90475       -5.36910
   H       -1.83473       -2.98662       -3.80199
   H        1.29761       -2.56193       -6.75898
   H       -0.68986       -3.79346       -5.88736
   C        2.87584        1.19443       -3.59738
   C        3.24651        2.51884       -3.88058
   C        3.84301        0.17563       -3.66204
   C        4.56493        2.81651       -4.23547
   H        2.50577        3.31893       -3.82705
   C        5.15327        0.47757       -4.03382
   H        3.57544       -0.85715       -3.43023
   C        5.51757        1.79770       -4.31926
   H        4.84722        3.84832       -4.45792
   H        5.89432       -0.32235       -4.09072
   H        6.54411        2.03307       -4.61039
   C        2.31631        0.87464        1.60850
   O        2.09825        1.31538        0.39650
   C        1.99655       -1.71366       -0.84186
   H        2.90399       -1.56304       -1.43189
   H        1.20687       -2.31492       -1.30342
   C        2.05774       -1.66464        0.54340
   H        1.18024       -2.05471        1.07320
   C        3.07443       -1.12018        1.40191
   C        3.33652        1.55811        2.42657
   C        3.26615        1.49929        3.83023
   C        4.37103        2.29375        1.82128
   C        4.21977        2.15038        4.61243
   H        2.44681        0.95606        4.30937
   C        5.33036        2.93264        2.60546
   H        4.40873        2.36076        0.73499
   C        5.26022        2.86026        4.00149
   H        4.14818        2.11248        5.70210
   H        6.13610        3.49250        2.12499
   H        6.00944        3.36534        4.61551
   H        1.43781        0.54248        2.18958
   H       -0.31358        2.83363       -1.57745
   H        0.09670        2.77274        0.74993
   O       -1.09430       -0.91641       -2.38197
   C        4.46617       -0.91562        0.89450
   C        5.56343       -1.46963        1.58524
   C        4.74325       -0.13644       -0.24558
   C        6.87488       -1.22730        1.17484
   H        5.38236       -2.12735        2.43494
   C        6.05616        0.11995       -0.64449
   H        3.93163        0.33276       -0.79566
   C        7.13158       -0.41811        0.06430
   H        7.70089       -1.67846        1.73017
   H        6.23321        0.75768       -1.51278
   H        8.15772       -0.21065       -0.25002
   C        2.94795       -1.63804        2.82034
   H        3.64687       -1.09560        3.47866
   H        1.92241       -1.42975        3.19083
   O        3.20108       -3.03476        2.82592
   H        3.24953       -3.33888        3.74240

B 66 73 B

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

-Co 0
LANL2DZ

