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

Single Point of Geom

0 3
Ni    -1.1049557786    2.0042732008    -0.9394596189
C    -2.5926319934    0.7364121947    1.2812548071
C    -3.8295001279    0.4980606644    -0.6582275329
C    -3.4830694093    -0.0781919329    1.9831832145
C    -4.7397751264    -0.3551263442    -0.0314627165
H    -3.9296273809    0.7582595363    -1.707900266
C    -4.573460736    -0.67230248    1.3229698381
H    -3.3172400747    -0.268204454    3.036652466
H    -5.5585061943    -0.7613370139    -0.6113382949
C    -1.3538919701    1.3002664322    1.8785990348
C    -0.7800473419    0.7845192612    3.0384544578
C    0.4545246304    1.2715724739    3.4987507755
H    -1.2645929465    -0.0338109233    3.5574821523
C    0.3706616724    2.8179397036    1.643959709
C    1.0078881698    2.3452041893    2.7915355646
H    0.803305679    3.6172348543    1.0576967671
H    1.9442358453    2.7990358804    3.0907780498
C    -2.1744339531    3.5932886382    -1.5410977212
C    -2.885254705    4.3956510773    -0.6236405644
C    -2.302396815    3.9699215488    -2.895242859
C    -3.6546801217    5.4991701892    -1.0132337913
C    -3.0715391863    5.0639387286    -3.3094197241
C    -3.7515933785    5.8393108079    -2.365430633
H    -4.1791691453    6.0930617114    -0.2654654184
H    -3.1395378216    5.3150979587    -4.3672261978
N    -2.7737060242    1.010929994    -0.0275118657
N    -0.7565660203    2.2834283497    1.1667246988
H    -1.7738331047    3.3932571167    -3.6550044279
H    -4.3480458023    6.6934532133    -2.6786600113
H    -2.8341163377    4.1557367533    0.4402758524
C    -5.4844128469    -1.6453617635    2.0758993282
C    1.1457273663    0.6044114357    4.6892526117
C    -4.630633505    -2.8418122343    2.5566169213
H    -4.189955974    -3.3779838656    1.707932468
H    -3.8207379675    -2.5212925359    3.2217040092
H    -5.2594092802    -3.546605726    3.1135102377
C    -6.1059727946    -0.9284216641    3.2930564302
H    -5.3421523583    -0.5665888625    3.9895555744
H    -6.7105849456    -0.0710138215    2.9763239887
H    -6.7558307037    -1.6214227629    3.8394822713
C    -6.6167532469    -2.1812387121    1.1867126789
H    -7.2630815299    -1.3754871208    0.821208649
H    -6.2282964394    -2.731995742    0.3225495195
H    -7.2389414265    -2.8706945705    1.7673234903
C    2.5356484721    1.2046770755    4.9515232647
H    3.1819915819    1.0981837094    4.0740176155
H    2.4792699649    2.2662524769    5.2180485778
H    3.0085071057    0.6778799345    5.7874162004
C    1.3173869565    -0.8999674636    4.3800155376
H    0.3548432023    -1.4057802294    4.2508838373
H    1.9019665201    -1.051359035    3.4667309299
H    1.8440233982    -1.3915895725    5.2061756625
C    0.2706927015    0.7766957393    5.9480749343
H    0.1358637568    1.836986783    6.1908338989
H    -0.7207694    0.3299407176    5.8146934421
H    0.7482754556    0.2875599052    6.8049339692
P    0.0259577238    -0.340180103    -2.1203784507
O    -0.1933638103    0.1375794907    -0.624694879
O    -0.8071911619    -1.6050146981    -2.4076720236
O    -0.5326553031    0.9558106691    -2.9467286525
O    1.5249093851    -0.5462653974    -2.4089960884
O    2.0023554158    2.4582426827    -0.8560080474
C    1.0776909534    2.8740103955    -1.9153351923
C    1.0030585896    4.3847002443    -1.6919151739
C    2.4447373228    4.774269873    -1.2787514947
C    3.0421527724    3.4383808344    -0.7717404308
H    1.6349459873    2.7315217944    -2.8686340796
H    0.2977391464    4.6318258354    -0.8909531291
H    0.6644705419    4.9150058211    -2.5884214517
H    2.4647596287    5.5518769894    -0.5065972548
H    3.0145158902    5.1461490937    -2.137003735
H    3.3788712782    3.4849102431    0.2721629959
H    3.8982188479    3.1291045516    -1.3932917695
H    0.1056628305    1.8073175384    -2.5347629038
K    -1.2779537712    -2.129117735    0.2177541556
K    2.2903519084    -0.0082348583    0.1463382171
Cl    1.5833871756    -3.1499612344    0.665852542
K    1.5316303589    -3.1388258187    -2.4560162824
O    -2.8851263394    -4.1923558498    -0.3700200032
C    -3.7329977866    -3.9186826155    -1.5001024353
C    -2.0635971722    -5.3318615875    -0.7069053509
C    -2.8442566363    -4.1924786314    -2.7091404101
H    -4.6113873379    -4.5813961305    -1.476084293
H    -4.0686435489    -2.881476376    -1.4167913499
C    -2.0516358032    -5.4342539848    -2.2500216904
H    -1.0705523919    -5.1585717723    -0.277320494
H    -2.4847997817    -6.2322035837    -0.2425253897
H    -2.1790765798    -3.3373259885    -2.8652218203
H    -3.4203827542    -4.3732150436    -3.6217072177
H    -1.033136306    -5.4494149227    -2.6519967473
H    -2.5457122324    -6.3561084016    -2.5724109428
O    4.2200088898    -2.7656379758    -2.6487911337
C    4.5841189226    -1.7666048841    -3.617397343
C    4.8544674462    -2.4340032797    -1.392871093
C    4.7074611168    -0.4760756682    -2.815281734
H    5.5358599611    -2.0417674701    -4.097749689
H    3.7996785815    -1.7393472362    -4.3795179013
C    5.3639805006    -0.9810706867    -1.5172496986
H    4.1051130438    -2.5663658689    -0.6055305671
H    5.6748165144    -3.1381469683    -1.2056220877
H    3.7021734871    -0.0851089662    -2.633181209
H    5.3086141747    0.2826266447    -3.3260015256
H    5.1082682862    -0.3775591325    -0.6418795528
H    6.4551722608    -0.9693020933    -1.6092533099
O    4.2881372268    0.1499041565    1.9121832626
C    4.7410810518    -1.0435206533    2.571608329
C    5.3729713557    1.087523603    1.9948477908
C    6.1984172059    -1.2042169121    2.1281773776
H    4.6650682138    -0.9106483973    3.6604799108
H    4.0827944017    -1.8603953929    2.266144232
C    6.6672353559    0.2543313435    1.883991441
H    5.2398911247    1.8135130759    1.1886328778
H    5.3215295367    1.6156446452    2.9574054157
H    6.2473715499    -1.784353535    1.2023244597
H    6.7975700487    -1.7202201125    2.8836998012
H    7.1214592398    0.3594469437    0.8950161508
H    7.4017652882    0.5794569017    2.6260686958

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).


