%nprocshared=24
%mem=100GB
%chk=NiP4_PMe2Ph_COMGOC_r2_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP4 PMe2Ph from CCDC COMGOC restart

0 1
 Ni                -0.49706400    0.85226400   -0.02368300
 P                  0.01251600    0.52395400   -2.15370000
 P                 -1.49145900   -0.97581000    0.70533100
 P                  1.42367600    1.04561800    1.05462400
 P                 -1.80334900    2.60498900    0.24991400
 C                  1.44599200    1.50065700   -2.82277500
 C                  1.58777700    2.82186900   -2.36496000
 H                  0.87764400    3.20673000   -1.64199200
 C                  2.63543100    3.63129200   -2.80649600
 H                  2.71366800    4.65272600   -2.44247100
 C                  3.58266900    3.12311500   -3.70047800
 H                  4.40850900    3.74499500   -4.03692100
 C                  3.46370500    1.80709300   -4.15414400
 H                  4.19855600    1.40170300   -4.84581900
 C                  2.40074000    1.00476600   -3.72544200
 H                  2.33039800   -0.01259800   -4.09841600
 C                 -1.25265400    0.87681700   -3.47378900
 H                 -2.14416600    0.27210800   -3.27470100
 H                 -0.87875100    0.64356400   -4.47868900
 H                 -1.53122900    1.93466600   -3.43637800
 C                  0.45981000   -1.21197800   -2.63527700
 H                 -0.37075600   -1.86256600   -2.34484200
 H                  1.35010000   -1.52974500   -2.08220500
 H                  0.63660500   -1.33981400   -3.70983400
 C                 -2.50142700   -1.91250700   -0.54081700
 C                 -2.31480100   -3.26828100   -0.85570700
 H                 -1.57269000   -3.85922200   -0.32841100
 C                 -3.07014800   -3.88223000   -1.86133600
 H                 -2.90079400   -4.93073300   -2.09493400
 C                 -4.03654600   -3.15737200   -2.56063700
 H                 -4.62264800   -3.63567300   -3.34112900
 C                 -4.23998400   -1.80810100   -2.25135500
 H                 -4.98763600   -1.23121700   -2.79067800
 C                 -3.47235500   -1.19386600   -1.26174200
 H                 -3.61022300   -0.13670100   -1.05729600
 C                 -2.75428100   -0.82552000    2.06837600
 H                 -3.51881900   -0.09823100    1.77663000
 H                 -2.25326300   -0.45766700    2.97021900
 H                 -3.23954100   -1.78240600    2.29665000
 C                 -0.43652600   -2.32011200    1.43071300
 H                  0.12415400   -1.89283200    2.26718100
 H                  0.28595900   -2.66586800    0.68385200
 H                 -1.01630100   -3.17576000    1.79752000
 C                  1.44013600    0.45618400    2.81741300
 C                  0.30475800    0.73595300    3.59775500
 H                 -0.52847300    1.25974500    3.13913100
 C                  0.22032500    0.32062800    4.92731500
 H                 -0.66813800    0.55082500    5.51070500
 C                  1.26816400   -0.40728100    5.50010800
 H                  1.20116200   -0.74593800    6.53083900
 C                  2.39923900   -0.70153700    4.73529000
 H                  3.21762700   -1.26989600    5.17095000
 C                  2.48802200   -0.26730000    3.40832700
 H                  3.38110100   -0.50650400    2.83910300
 C                  2.87279200    0.14066400    0.32591400
 H                  2.67036100   -0.93561000    0.32112100
 H                  3.81634100    0.32944400    0.85153700
 H                  2.98546300    0.47259700   -0.71091700
 C                  2.22105300    2.71353100    1.30194400
 H                  1.56058100    3.34809800    1.90097300
 H                  2.36848500    3.18911900    0.32705200
 H                  3.18804700    2.62963300    1.81337100
 C                 -1.27360600    4.17381100   -0.58110800
 C                 -1.68428800    4.47886500   -1.89111400
 H                 -2.41726800    3.85324000   -2.39192000
 C                 -1.15463300    5.57511400   -2.57544900
 H                 -1.48480700    5.78616900   -3.58968800
 C                 -0.20459800    6.39671000   -1.96340500
 H                  0.21126500    7.24728800   -2.49691000
 C                  0.20256300    6.11578200   -0.65577600
 H                  0.93473800    6.75183500   -0.16397400
 C                 -0.32601500    5.01744000    0.02559000
 H                  0.01588100    4.81218700    1.03524600
 C                 -2.13437100    3.22646400    1.97428100
 H                 -2.63347800    2.42605600    2.53154900
 H                 -2.77333900    4.11784700    1.98271800
 H                 -1.19547800    3.45594400    2.48616600
 C                 -3.57308600    2.49774500   -0.32230300
 H                 -4.07770900    1.73805200    0.28448000
 H                 -3.61967100    2.17864900   -1.36763600
 H                 -4.10777600    3.44907700   -0.21241800

 Ni     0
S   1   1.00
      7.6200000              1.0000000
S   1   1.00
      2.2940000              1.0000000
S   1   1.00
      0.8760000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     23.6600000              1.0000000
P   1   1.00
      2.8930000              1.0000000
P   1   1.00
      0.9435000              1.0000000
P   1   1.00
      0.0840000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     42.7200000              0.0372699
     11.7600000              0.1956103
      3.8170000              0.4561273
D   1   1.00
      1.1690000              1.0000000
D   1   1.00
      0.2836000              1.0000000
F   1   1.00
      3.1300000              1.0000000
****
P C H 0
6-311+G(d,p)
****

Ni     0
Ni-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000
2     85.4236411            -69.4084805
2     21.2674984            -12.0951020
s-ul potential
  4
0    162.1686097              3.0000000
1    176.5333232             22.0253618
2     68.9562010            443.0181088
2     13.5792838            145.5696411
p-ul potential
  4
0     69.0181506              5.0000000
1    275.5955596              4.9882824
2     47.1315453            256.6945853
2     12.9874075             78.4754450



