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

Single Point of Geom

0 3
Ni    0.8925077014    1.4043736697    -0.3622707248
C    -1.7739431714    1.3408032666    0.8092454293
C    -1.7359655871    2.7876108411    -0.9986061075
C    -3.1634616358    1.4263414893    0.8805510262
C    -3.12558629    2.9053162841    -0.9950555536
H    -1.1270057967    3.3005335172    -1.7358576568
C    -3.8789036729    2.2056867782    -0.0455595933
H    -3.6908393463    0.8751137481    1.6501100395
H    -3.5951835572    3.5324444605    -1.7417504489
C    -0.9641686365    0.4405025927    1.672988245
C    -1.5131978753    -0.6463027034    2.3513453981
C    -0.681128868    -1.5628953418    3.014498623
H    -2.5832086851    -0.8135217519    2.3186631827
C    1.1629033741    -0.1578923331    2.3358603278
C    0.6908498062    -1.2790728452    3.0191474153
H    2.2236752714    0.0665876961    2.2962777634
H    1.4012088911    -1.9233734025    3.522260837
C    2.1350145413    2.9002524161    0.1103436425
C    2.2049173445    3.4838871246    1.3935643916
C    3.0961106828    3.3566794989    -0.8183501714
C    3.1645875029    4.443947939    1.7382364354
C    4.0654118174    4.3128826854    -0.4939431712
C    4.1054893683    4.8602121743    0.7922476566
H    3.1829779317    4.8648612997    2.7428104701
H    4.7924756064    4.6305002774    -1.240275479
N    -1.0762604677    2.0167946391    -0.1324562413
N    0.3657740451    0.6649666882    1.6524215763
H    3.0865083298    2.9333558813    -1.8218868314
H    4.8578771231    5.6014557918    1.0528677737
H    1.4923383078    3.1693798027    2.157994695
C    -5.4082244346    2.2312676578    -0.0019634059
C    -1.2803675808    -2.8266694674    3.6338682657
C    -5.9263159461    0.7930660337    -0.2302608368
H    -5.6090614321    0.4149822994    -1.2102385692
H    -5.5639282714    0.1032885408    0.5399645733
H    -7.0220630797    0.7809452765    -0.2022450675
C    -5.8754349257    2.735679429    1.3801352637
H    -5.5281184359    2.0890208795    2.1926320274
H    -5.5073455311    3.7498902266    1.5714026328
H    -6.9706193545    2.7576510602    1.4151318703
C    -6.0024637016    3.144220446    -1.0849712423
H    -5.6745397456    4.1826971222    -0.9645539444
H    -5.7300205396    2.8113280039    -2.0929072407
H    -7.0952160963    3.1291958089    -1.0138098376
C    -0.2085644362    -3.7168041564    4.2812439551
H    0.5373224828    -4.0506325322    3.5503262576
H    0.3123877288    -3.2003351955    5.0953388037
H    -0.6826874115    -4.6096842428    4.7023220779
C    -1.9762084756    -3.6313901737    2.5124615792
H    -2.7832485033    -3.0589434711    2.0421530209
H    -1.264646841    -3.9156415763    1.7282750522
H    -2.4120991473    -4.5485769976    2.9251830809
C    -2.315221998    -2.4345384386    4.7094717521
H    -1.8464964064    -1.8527276916    5.5112729559
H    -3.1337675225    -1.8387310571    4.2915028146
H    -2.7510769593    -3.3372168345    5.1525433302
P    0.6540623881    -0.2617802876    -2.4341914236
O    0.2287790172    -0.4725497473    -0.8876476668
O    -0.6196807588    -0.4505607747    -3.3132775432
O    1.2092711075    1.2107057678    -2.3995064801
O    1.7244052557    -1.3329684056    -2.7901288079
O    3.7418045152    -1.5044479616    0.4847382825
C    4.182506312    -0.374585293    -0.303652077
C    4.847776208    0.5596335994    0.6977428422
C    5.5471332996    -0.4383314266    1.6324210613
C    4.562306741    -1.617306502    1.6654715492
H    4.8983684965    -0.7185963221    -1.0647429549
H    4.0886744243    1.1381310396    1.2339256677
H    5.5348732622    1.2640014434    0.2212790789
H    5.7401433469    -0.0348027886    2.6306696692
H    6.5039096735    -0.7540975567    1.2015736788
H    3.9029825677    -1.5762194605    2.5418523663
H    5.0687626076    -2.590023678    1.66189632
H    3.3113482722    0.0423563929    -0.813012991
K    -2.201822973    -1.316082121    -1.4190308766
K    1.5464819308    -2.660680163    -0.4567157387
Cl    -0.9614909381    -4.1423369053    -1.7280339244
K    0.169028753    -2.7602569831    -4.2919891504

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).


