%nprocshared=8
%mem=20GB
#p ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Cobalt n-allyl Z from scan

0 4
 Co                 0.92484700   -0.74070800   -0.56967000
 P                 -1.34890000   -0.49722100   -0.00839100
 P                  1.10882400    0.30057800   -2.68429700
 C                 -1.59681900    0.43457400    1.55933400
 C                 -2.07849700   -0.17127100    2.72831700
 C                 -1.15516300    1.76844200    1.61568100
 C                 -2.11691100    0.54421000    3.92866400
 H                 -2.41741000   -1.20215000    2.71130400
 C                 -1.20595800    2.48339700    2.81155000
 C                 -1.68290600    1.87031500    3.97430900
 H                 -2.48655600    0.05998700    4.82866800
 H                 -0.85928200    3.51292800    2.83692500
 H                 -1.71044300    2.42173800    4.91021600
 C                  0.35414400    1.97524400   -2.75367400
 C                 -0.30406700    2.49590800   -3.87584900
 C                  0.47828200    2.76727100   -1.60149100
 C                 -0.83955400    3.78594700   -3.83804800
 H                 -0.40802400    1.89578300   -4.77485000
 C                 -0.04189900    4.06111700   -1.57057700
 C                 -0.70876700    4.57005500   -2.68882000
 H                 -1.35965700    4.17754400   -4.70824700
 H                  0.06999500    4.66418400   -0.67349100
 H                 -1.12623100    5.57307400   -2.66450300
 C                 -2.45685100    0.32657100   -1.22118800
 C                 -3.32209800    1.38701300   -0.91988700
 C                 -2.37542000   -0.10364200   -2.55661400
 C                 -4.06507600    2.01221400   -1.92327200
 H                 -3.40403200    1.73780900    0.10345700
 C                 -3.11418100    0.50846400   -3.56757600
 C                 -3.95646900    1.57360100   -3.24407900
 H                 -4.72303100    2.83892600   -1.67192800
 H                 -3.02639100    0.16158600   -4.59145700
 H                 -4.52853800    2.05759800   -4.03068300
 C                 -2.16704700   -2.11828400    0.27964900
 C                 -1.35922200   -3.24144500    0.51007800
 C                 -3.56350100   -2.26040700    0.28885100
 C                 -1.93800400   -4.48938700    0.75295300
 H                 -0.27636000   -3.13719600    0.49436300
 C                 -4.13983700   -3.50845400    0.52828500
 H                 -4.19799700   -1.39719500    0.10738900
 C                 -3.32837300   -4.62360800    0.76178900
 H                 -1.30388600   -5.35385400    0.93060000
 H                 -5.22170900   -3.61147300    0.53250700
 H                 -3.78027500   -5.59452100    0.94668300
 C                  0.38275700   -0.59911300   -4.12820200
 C                 -0.85346900   -1.25806600   -3.99557100
 C                  1.05327800   -0.72239000   -5.35607800
 C                 -1.38401800   -2.03823600   -5.02043500
 C                  0.52196000   -1.48602600   -6.39743500
 H                  2.00660300   -0.22348200   -5.49626900
 C                 -0.69272600   -2.15278200   -6.22780900
 H                 -2.33205900   -2.54196600   -4.85923700
 H                  1.06253500   -1.56431700   -7.33631900
 H                 -1.10517900   -2.75839100   -7.02964700
 C                  2.84530300    0.59314300   -3.22362200
 C                  3.31500100    1.83612800   -3.67210600
 C                  3.74609000   -0.48039600   -3.11481300
 C                  4.66375300    2.00227600   -3.99967800
 H                  2.63469500    2.67718700   -3.76003800
 C                  5.08882400   -0.31502900   -3.45370800
 H                  3.39343800   -1.44367500   -2.75518300
 C                  5.55167500    0.92989400   -3.89192100
 H                  5.01776400    2.97186500   -4.33983200
 H                  5.77522900   -1.15266400   -3.36443700
 H                  6.60020000    1.06270300   -4.14432100
 C                  2.57080200   -1.99356400    0.10152300
 H                  3.06111500   -2.58256600   -0.66929700
 H                  2.13748700   -2.56354800    0.92170700
 C                  2.98819500   -0.65906900    0.29641300
 H                  3.68959600   -0.27271000   -0.44089600
 C                  2.56791800    0.23851100    1.30795500
 H                  0.99057200    2.37034000   -0.73030900
 H                 -0.77324900    2.25113600    0.72196500
 O                 -1.54822700   -1.19054700   -2.79416400
 C                  3.06435100    1.61927000    1.34696700
 C                  3.08642700    2.35147400    2.55738700
 C                  3.47573600    2.29987700    0.17643600
 C                  3.46844300    3.69154300    2.58577100
 H                  2.84893900    1.83124100    3.47931800
 C                  3.86057000    3.63886900    0.21014600
 H                  3.45762500    1.78955900   -0.78103600
 C                  3.85386000    4.35156000    1.41358400
 H                  3.47754800    4.22207100    3.53551800
 H                  4.15338600    4.12887900   -0.71592200
 H                  4.14875600    5.39740300    1.43874200
 C                  1.74191500   -0.26207400    2.48428400
 H                  1.08835900    0.54720500    2.86983800
 H                  1.05690800   -1.08157600    2.16372800
 O                  2.73824900   -0.64643400    3.32894600

-C -H 0
cc-pvtz
****
-O -N -P 0
aug-cc-pvtz
****
-Co     0
S    1   1.00
      7.1760000              1.0000000
S    1   1.00
      2.0090000              1.0000000
S    1   1.00
      0.8055000              1.0000000
S    1   1.00
      0.1070000              1.0000000
S    1   1.00
      0.0375000              1.0000000
P    1   1.00
     21.3900000              1.0000000
P    1   1.00
      2.6500000              1.0000000
P    1   1.00
      0.8619000              1.0000000
P    1   1.00
      0.0800000              1.0000000
P    1   1.00
      0.0230000              1.0000000
D    3   1.00
     39.2500000              0.0361541
     10.7800000              0.1896744
      3.4960000              0.4524981
D    1   1.00
      1.0660000              1.0000000
D    1   1.00
      0.2606000              1.0000000
****

-CO     0
CO-ECP     2     10
d potential
  3
1    434.1076104            -10.0000000
2     78.8402758            -66.7240276
2     19.6037749            -11.7192243
s-d potential
  4
0    151.2307582              3.0000000
1    169.6790026             20.1553110
2     64.9909423            413.3762244
2     12.5076287            133.8727705
p-d potential
  4
0     92.7319924              5.0000000
1    121.1910183              6.1892353
2     48.6265909            326.3215919
2     11.9966971             73.8788970

