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

Single Point of Geom

0 3
Ni    -0.6868960595    -1.0753622969    -0.8704487362
C    1.8557977203    0.5502489521    -1.1636280774
C    0.2168437774    1.6187189169    -2.3922202507
C    2.6192337111    1.7249697046    -1.1107812853
C    0.9262715539    2.8159482662    -2.3951040182
H    -0.7483395025    1.5369638236    -2.8787298907
C    2.1576141076    2.8988040507    -1.7191333192
H    3.5590973989    1.72362326    -0.5769772402
H    0.5046411619    3.6745080982    -2.9056909099
C    2.3013343369    -0.7293954126    -0.5589761442
C    3.6121514944    -0.9419163687    -0.1372749034
C    4.0033982178    -2.1860723533    0.3772274251
H    4.3388526194    -0.1446138566    -0.2245970861
C    1.7286201923    -2.8923113682    -0.0134259078
C    3.0219180656    -3.179703833    0.4156465366
H    0.9514547457    -3.6440954593    0.0099528573
H    3.2374548186    -4.1756782447    0.7810309393
C    -2.29366849    -0.6281604574    -2.0261927917
C    -2.8604451479    -1.4964185488    -2.9836356095
C    -2.913539435    0.6394274956    -1.9404674014
C    -3.9676821828    -1.1489586677    -3.7680626746
C    -4.0266224645    1.0108413868    -2.7081676408
C    -4.5665415642    0.1063311304    -3.6269149581
H    -4.3658229237    -1.8593537299    -4.491002608
H    -4.4629439666    2.0026122245    -2.5951127182
N    0.6517772746    0.5156443088    -1.7678830898
N    1.3625498352    -1.6958307967    -0.4792618916
H    -2.4988166619    1.3811082624    -1.2557708674
H    -5.4280957297    0.3796636581    -4.2316891585
H    -2.4275208016    -2.4838481373    -3.1197884862
C    2.9042924629    4.2318417013    -1.6196492194
C    5.4440907262    -2.4049520164    0.8423748709
C    4.2911501445    4.076456108    -0.9767128301
H    4.2264367035    3.7034905334    0.0516757576
H    4.9293310585    3.3957942127    -1.5515272686
H    4.7871380154    5.0522213236    -0.9429013002
C    3.0786903436    4.8400362936    -3.0270299907
H    3.6461949528    4.165121194    -3.6776392653
H    2.1183019413    5.0498988037    -3.5078510114
H    3.6277996336    5.7854086463    -2.9540167047
C    2.060024631    5.1888462229    -0.746758988
H    1.0487473259    5.319059494    -1.1474963496
H    1.9861169844    4.814288122    0.2829815142
H    2.5348723955    6.1756592893    -0.7012530036
C    5.7794856678    -1.3735636409    1.9411873336
H    5.6975758107    -0.3452653664    1.5733093288
H    5.105863196    -1.4820369018    2.7988748316
H    6.8073799623    -1.5230385844    2.2915507597
C    6.3943441873    -2.2062544675    -0.3584253432
H    6.1733684345    -2.924292147    -1.1564837324
H    6.3146893201    -1.1978590016    -0.7781864062
H    7.432789797    -2.3571183187    -0.0412057326
C    5.6578802121    -3.8157684178    1.4113987419
H    5.0107234589    -4.0068578258    2.2747026531
H    5.4684941694    -4.5906902788    0.6601927639
H    6.6966073449    -3.9215233317    1.7427414187
P    -0.891598445    -0.3151230569    2.1731595301
O    -2.2833153471    -0.4086217077    2.8605997555
O    0.0153036075    0.7120460798    2.9025073017
O    -0.2301233042    -1.7510660241    2.0486756456
O    -1.0968770628    0.1884854617    0.6650106808
O    -1.08483859    -3.5525008642    -1.1694021746
C    -1.9860468105    -4.6025440315    -1.537078562
C    -3.3504102465    -4.2578303978    -0.9011552603
C    -3.0036045968    -3.1562669838    0.1396496268
C    -1.4716096872    -3.133836422    0.1775409884
H    -2.0101452847    -4.668280163    -2.6294742522
H    -3.7956942121    -5.1429977772    -0.4352191888
H    -4.0537486988    -3.88352595    -1.6516254591
H    -3.4239193136    -3.362294085    1.1302733358
H    -3.4035124054    -2.1991006691    -0.2092869646
H    -1.1635332482    -3.9662035654    0.8460277015
H    -0.7396511843    -2.2383359063    1.0886330963
K    -1.9472999546    1.5740667716    4.4743077226
K    -3.7844778347    0.4326603207    0.9727303359
Cl    -3.0403226099    3.3125997278    2.1218889108
K    -0.2223464626    2.6193021568    1.0765988861
H    -1.6040642902    -5.5568745686    -1.139834578

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).



