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

Single Point of Geom

0 1
Ni    0.2194007454    -0.5766523385    0.0232790566
C    -2.6289130616    -0.6928598717    -0.1594061466
C    -1.6338776932    -2.6140625737    0.6846762574
C    -3.8920047416    -1.2781836895    -0.0305833656
C    -2.8597904837    -3.2386755653    0.8418058607
H    -0.7092088036    -3.1110269953    0.9557432869
C    -4.0403100261    -2.5684075386    0.4813832496
H    -4.7541503771    -0.7122519028    -0.355848958
H    -2.8838808469    -4.2453863619    1.2430076285
C    -2.4389488966    0.6784999142    -0.6897596441
C    -3.4184891155    1.6634426532    -0.5667293061
C    -3.1700475958    2.9618517187    -1.0395099633
H    -4.3557456459    1.431687059    -0.0742372854
C    -0.9848136272    2.1508252545    -1.6975036269
C    -1.9167425684    3.1894957562    -1.6169891612
H    0.0217474542    2.2954339212    -2.0864460968
H    -1.641530736    4.1662102195    -1.9960416593
C    -0.0496457897    0.3538493507    1.6738400409
C    -0.1782557011    -0.3282078986    2.8999768316
C    -0.0077863287    1.7612221504    1.7295383851
C    -0.2223968767    0.3520794641    4.1263743809
C    -0.0633192109    2.4536323547    2.9463407857
C    -0.1590410123    1.7498069781    4.1532832723
H    -0.3072746457    -0.2072261066    5.0561519624
H    -0.0227917929    3.5411009847    2.9524732977
N    -1.5116117983    -1.3653782142    0.1977373976
N    -1.2383682425    0.9184168976    -1.249341265
H    0.0928615796    2.331711665    0.8102834791
H    -0.1944318849    2.2834561347    5.0997874621
H    -0.2353505756    -1.4161126573    2.9099545401
C    -5.3996156137    -3.2486760585    0.6483921785
C    -4.2363906672    4.0495089121    -0.8843001823
C    -6.5591385534    -2.3532690085    0.1863037362
H    -6.6091461048    -1.4223763704    0.76248701
H    -6.4778948669    -2.0979962627    -0.876328457
H    -7.5068083083    -2.8834096441    0.3289983282
C    -5.4159707182    -4.5484982326    -0.1844772755
H    -5.2652221392    -4.334342078    -1.2487859655
H    -4.6353395388    -5.2460373089    0.135837512
H    -6.3832592262    -5.0512738786    -0.070718458
C    -5.6020254451    -3.5899869186    2.1407850543
H    -4.824096065    -4.2652692623    2.5119905753
H    -5.5871750266    -2.6829892251    2.7559976787
H    -6.5708428383    -4.0829231605    2.2817570344
C    -4.5343990769    4.2471786223    0.6177492287
H    -4.9126790238    3.3304059634    1.082012448
H    -3.6310298867    4.5519231759    1.1585326747
H    -5.2924363103    5.0283164698    0.7499969756
C    -5.5236465251    3.6037954216    -1.6106078289
H    -5.3376871673    3.4518677732    -2.6801485414
H    -5.9204748074    2.6694248559    -1.199796186
H    -6.2987217717    4.3719724254    -1.5050457442
C    -3.78203013    5.3933015701    -1.4742371034
H    -2.8864322197    5.7756465041    -0.9720140063
H    -3.5680795055    5.3151147963    -2.5461242688
H    -4.5775790279    6.1356511428    -1.3465414778
P    2.9836419253    1.1475706827    -0.9867489372
O    4.2057530595    0.3883225492    -1.5773995632
O    3.4123213637    1.9932527166    0.2398481098
O    2.0525662331    1.7988846404    -1.9894571511
O    2.1292329284    -0.1636142808    -0.2404173043
O    1.7072158049    -2.8584306704    -1.6188390834
C    1.8690639568    -3.4168867845    -2.9264079632
C    1.9478488484    -2.2042880903    -3.8562608728
C    0.9792504948    -1.1941214717    -3.1939397401
C    0.7339640872    -1.7643634515    -1.7684992782
H    2.7659368829    -4.0477824792    -2.9268007091
H    1.6763548152    -2.4538100492    -4.8870185925
H    2.9695291073    -1.8055621606    -3.8641651204
H    0.0315438413    -1.1285375079    -3.7395578346
H    1.4099824803    -0.1894370511    -3.1547365326
H    -0.2580734469    -2.2275448178    -1.7471986968
H    1.5761861027    -0.8252109988    -1.0167455553
K    5.9722527143    1.4418319425    0.0312908247
K    4.082460259    -2.0265573204    -0.6035405199
Cl    5.5374116649    -0.9717961027    1.9359948918
K    2.8737961825    0.5684322271    2.3240708213
H    0.9990955576    -4.0468975083    -3.1734458291

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).



