%nprocshared=24
%mem=100GB
%chk=NiP3-IPh_PMe2Ph_scanCI_s19t_ossts_spbbtrip
#p sp ub3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc) guess=(read,mix)

P3Ni-I-Ph from NiP4 PMe2Ph then triplet opt then scan CI together then 19 triplet - oss ts - triplet w big basis - then singlet oss

0 1
 Ni                -0.34083600    0.44923300    0.01234500
 P                  0.04180000   -0.14834500   -2.09720300
 P                 -1.65254700   -1.15548400    0.87201600
 P                  1.49086700    0.73557400    1.28600800
 C                  1.63446600    0.56804900   -2.68673000
 C                  1.71899800    1.96512500   -2.82581100
 H                  0.83959500    2.57708400   -2.63917300
 C                  2.92418800    2.57764300   -3.16521600
 H                  2.96855600    3.65870500   -3.27125600
 C                  4.07651300    1.80578500   -3.35211200
 H                  5.01953100    2.28344800   -3.60462800
 C                  4.00723200    0.41876600   -3.20805900
 H                  4.89699700   -0.18917600   -3.35284500
 C                  2.79376100   -0.19783300   -2.88301000
 H                  2.76314800   -1.27867200   -2.78019400
 C                 -1.13608100    0.37873000   -3.42406300
 H                 -2.10967800   -0.08174100   -3.22527700
 H                 -0.78970600    0.08226300   -4.42096500
 H                 -1.26287600    1.46488700   -3.39174200
 C                  0.19298300   -1.95197600   -2.46805600
 H                 -0.78881200   -2.40778800   -2.30127800
 H                  0.90570600   -2.42060200   -1.78232000
 H                  0.50180200   -2.14282000   -3.50221400
 C                 -2.93155400   -1.72693300   -0.32548100
 C                 -3.12564100   -3.06345900   -0.70374700
 H                 -2.53585600   -3.85551200   -0.25205700
 C                 -4.07750100   -3.39532300   -1.67461500
 H                 -4.21161800   -4.43527800   -1.96198200
 C                 -4.85374200   -2.39915500   -2.26950400
 H                 -5.59344500   -2.65934900   -3.02206200
 C                 -4.67139700   -1.06290300   -1.89469000
 H                 -5.26834200   -0.28005400   -2.35578800
 C                 -3.71058900   -0.72958800   -0.94064600
 H                 -3.54314200    0.31287100   -0.67970400
 C                 -2.70025400   -0.68253200    2.32275600
 H                 -3.39975500    0.10166800    2.02409600
 H                 -2.05839300   -0.28326300    3.11300700
 H                 -3.26388100   -1.54298700    2.70225700
 C                 -0.87203400   -2.71058300    1.48975300
 H                 -0.22346500   -2.44385400    2.33086900
 H                 -0.25010500   -3.16342000    0.71107900
 H                 -1.61026100   -3.44072400    1.84058600
 C                  1.11372000    1.44228000    2.94453100
 C                  0.53631600    0.61846200    3.92818900
 H                  0.40522500   -0.44337600    3.73634900
 C                  0.11582800    1.14466200    5.14967100
 H                 -0.32522300    0.48829200    5.89577000
 C                  0.25727100    2.51138300    5.41235600
 H                 -0.07455400    2.92376700    6.36148800
 C                  0.82641000    3.34120800    4.44380000
 H                  0.94099900    4.40488700    4.63696800
 C                  1.25049800    2.81289800    3.22032500
 H                  1.68555700    3.47993300    2.48255200
 C                  2.50053500   -0.76197700    1.70263900
 H                  1.88374500   -1.51390100    2.20244000
 H                  3.35860300   -0.51858300    2.33993300
 H                  2.86142000   -1.19586000    0.76296700
 C                  2.81951200    1.84452200    0.63293900
 H                  2.39899400    2.81219400    0.34492300
 H                  3.22601500    1.37704100   -0.26962700
 H                  3.62897800    1.99818000    1.35641100
 I                 -1.41107600    2.77213000   -0.03817500
 C                 -3.14736900    2.83441200    1.65270000
 C                 -2.73549400    2.83192300    2.98302400
 C                 -4.47000300    2.58088400    1.29879100
 C                 -3.67916900    2.57981000    3.98680900
 H                 -1.69349800    3.00022500    3.24416500
 C                 -5.40920000    2.32666900    2.30906200
 H                 -4.77373500    2.56384700    0.25395200
 C                 -5.01291900    2.32344900    3.65047000
 H                 -3.36740300    2.57338800    5.02938900
 H                 -6.44596700    2.12573300    2.04633000
 H                 -5.74104200    2.11813200    4.43117300

 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
****
I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308000              1.0000000
D   1   1.00
      0.2940000              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
I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-ul potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-ul potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-ul potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657










