%mem=104GB
%NProcShared=24
#P B3LYP/GenECP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Single Point of Geom

0 1
Ni    -0.305795239    -1.0598259346    0.8791530381
C    2.3593786583    -0.3150194329    0.1941175597
C    2.0082379607    -2.6033468908    0.3864999567
C    3.7249555102    -0.5322461084    -0.0145962931
C    3.3463273999    -2.8756206761    0.1546092062
H    1.2930768033    -3.3932768825    0.5669934816
C    4.255568054    -1.823262213    -0.0363703412
H    4.3683828079    0.3269178347    -0.1435051946
H    3.6706265007    -3.909833878    0.140662988
C    1.7628264273    1.044615582    0.1489699909
C    2.357029869    2.0891652131    -0.5638191147
C    1.7235915602    3.338399458    -0.641951172
H    3.2912686819    1.9219239887    -1.0867361985
C    -0.0302280863    2.3733604861    0.7201972987
C    0.4986238356    3.4637775769    0.024760253
H    -0.9955591403    2.4241858863    1.2214660367
H    -0.0561938229    4.3944420102    0.0141704587
C    -0.814029922    -1.274540553    -0.9660487105
C    -1.790869838    -2.2467613835    -1.2682089845
C    -0.3195748474    -0.5368241378    -2.062078319
C    -2.2812353831    -2.4476334997    -2.5652828817
C    -0.8012874431    -0.7195155007    -3.3666701378
C    -1.7959708585    -1.6704806302    -3.6222391043
H    -3.0431007122    -3.2024137754    -2.7484198335
H    -0.4040614937    -0.1161556852    -4.1810003944
N    1.5189006083    -1.3505027735    0.425108634
N    0.5820742288    1.1873743398    0.778374689
H    0.4489692181    0.2168828492    -1.9032686623
H    -2.1785102633    -1.8110505815    -4.6298493389
H    -2.1771743487    -2.8778383466    -0.4685438906
C    5.7436778106    -2.1086632881    -0.2431925107
C    2.3646711027    4.4715797597    -1.4475913313
C    6.5601544791    -0.8228204801    -0.4441504439
H    6.2286843635    -0.2641652514    -1.326943185
H    6.498356353    -0.1609839663    0.4270901974
H    7.6144569525    -1.0808035284    -0.5906424217
C    6.2828254475    -2.8473433872    1.0010381175
H    6.1620631365    -2.2356578187    1.9025530439
H    5.7652344116    -3.7983805749    1.1640739932
H    7.3502553017    -3.0622422491    0.8745538381
C    5.9165475448    -3.0029266454    -1.4896240578
H    5.3920211289    -3.957893143    -1.3828964021
H    5.5336134619    -2.5032840087    -2.3869591257
H    6.979434567    -3.2197894388    -1.6469461184
C    2.4986100296    4.0249730863    -2.9196856964
H    3.1250062071    3.132085755    -3.0180813662
H    1.5160057111    3.7996470927    -3.351201488
H    2.9567290963    4.8240827543    -3.5141704161
C    3.7652200238    4.7710580971    -0.8716063461
H    3.6988496883    5.084454729    0.1765323228
H    4.4211190331    3.8958040695    -0.9228281839
H    4.2391680245    5.5793171016    -1.4406633192
C    1.5298449343    5.760342807    -1.4002212414
H    0.5311254613    5.614204122    -1.8275009627
H    1.4147070149    6.1324967001    -0.3760724093
H    2.0298603581    6.5406641001    -1.9842486482
P    -2.8159490183    0.4583618226    2.4797404084
O    -4.1838715306    -0.1662402861    2.88189109
O    -3.0452890341    1.5402735908    1.3838352895
O    -1.8732871226    0.8331912956    3.6015664462
O    -2.0971279942    -0.8821093372    1.6552473884
O    0.5098440145    -2.9049503723    2.8594673665
C    0.0712657301    -1.5300756621    3.0096689712
C    1.3009030542    -0.7248414521    3.5040877948
C    2.3910118357    -1.7983251241    3.7276224157
C    1.5851302576    -3.0995062743    3.7734391353
H    -1.1835747797    -1.1894939728    2.3565185623
H    1.0561106047    -0.2064264798    4.4361665554
H    1.6294954095    0.036295535    2.795429682
H    2.9716377265    -1.6373956236    4.6419928111
H    3.0882739947    -1.8226193975    2.8841116702
H    1.1939399765    -3.2773608132    4.7904841279
H    2.1476916525    -3.9842456198    3.4559155124
K    -5.6822181975    1.5496438166    1.6511072196
K    -4.3551607909    -2.2200537303    1.3276899482
Cl    -5.7505205397    -0.3836201522    -0.7553105685
K    -2.9053481981    0.8132531864    -1.0331544444
H    -0.6496874198    -1.5207776854    3.8483467597

C Cl H N O P 0
cc-PVTZ
****
K 0
Def2TZVP
****
!http://www.tc.uni-koeln.de/PP/clickpse.en.html
! (8s7p6d2f1g)/[6s5p3d2f1g]-Basissatz, Ref 7, Ref 30.
Ni 0
S 3 1.00
23.4579910 0.3454240
14.8693920 -0.5950120
8.0541540 -0.7248490
S 1 1.00
2.3198240 1.0
S 1 1.00
0.9234620 1.0
S 1 1.00
0.1099550 1.0
S 1 1.00
0.0401340 1.0
S 1 1.00
0.0100000 1.0
P 2 1.00
78.0387800 0.0270080
14.7744400 -1.0120810
P 2 1.00
6.1513520 0.2021950
2.4964210 0.8339200
P 1 1.00
0.8667020 1.0
P 1 1.00
0.1264990 1.0
P 1 1.00
0.0317840 1.0
D 4 1.00
40.7890480 0.0384250
12.3476010 0.1914980
4.2070490 0.4430750
1.3754130 0.5612160
D 1 1.00
0.3761470 1.0
D 1 1.00
0.0900000 1.0
F 1 1.00
4.6850000 1.0
F 1 1.00
1.1820000 1.0
G 1 1.00
3.2120000 1.0
! References:
! [7] M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987).
! [30] J.M.L. Martin, A. Sundermann, J. Chem. Phys. 114, 3408 (2001).
!http://www.tc.uni-koeln.de/PP/clickpse.en.html
****

!  Q=18., MEFIT, DF, Ref 7.
Ni 0
ECP10MDF 3 10
F-Komponente
1
2 1.000000 0.000000
S-F
2
2 26.740000 317.682272
2 11.860000 58.255391
P-F
2
2 28.800000 252.474366
2 11.790000 36.081503
D-F
2
2 33.700000 -18.522955
2 11.660000 -4.557668
! References:
! [7] M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987).



