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

Single Point of Geom

0 3
Ni    0.0782115087    -0.4621989461    -0.0515729883
C    -2.8092223991    -0.5610749136    -0.2357069367
C    -1.9620514339    -2.6718077732    -0.6786967079
C    -4.1158902442    -1.0581636812    -0.2587209746
C    -3.2324266629    -3.2266010087    -0.7219168005
H    -1.0756731426    -3.2779106937    -0.8409052354
C    -4.3560013806    -2.4132558485    -0.5005171065
H    -4.9427785693    -0.3850889843    -0.0822825713
H    -3.3379733084    -4.286636304    -0.9235776026
C    -2.4767709865    0.8634200422    0.0063254938
C    -3.4351421105    1.8574446516    0.1782607267
C    -3.0520004466    3.1901300351    0.3933452947
H    -4.4855264643    1.5993134378    0.1414097744
C    -0.7611875125    2.4198100793    0.2313774296
C    -1.6795979501    3.4540801475    0.4111015774
H    0.319538524    2.5934414681    0.207459308
H    -1.2993188116    4.4569357788    0.5593933543
C    0.1379351442    -1.0246985788    1.8783409997
C    0.1598674362    -2.3765961818    2.2857075474
C    0.305457611    -0.0702113881    2.9062136078
C    0.3783457126    -2.7601108819    3.6179408685
C    0.5110405706    -0.4314076523    4.2446384919
C    0.5621895469    -1.7842764266    4.6038748986
H    0.4041319686    -3.8148576016    3.8862525812
H    0.6414727339    0.3376479197    5.003818861
N    -1.7504720497    -1.3717991819    -0.4378333139
N    -1.1538919692    1.1539544861    0.0413282186
H    0.2998420397    0.9901195361    2.654972627
H    0.7318670784    -2.0729385153    5.6383727138
H    0.0147227483    -3.1649638352    1.5457963485
C    -5.7623887022    -3.0149884848    -0.5256179234
C    -4.1211576862    4.2682017505    0.5837716742
C    -6.8515817743    -1.9613571633    -0.2731343384
H    -6.7425134404    -1.4901767883    0.7103043612
H    -6.8425368802    -1.1751015504    -1.0366486708
H    -7.8351793957    -2.44201239    -0.3032737027
C    -6.0076458824    -3.6578896302    -1.9076187031
H    -5.9346776464    -2.9111079256    -2.7066185605
H    -5.286797234    -4.4542118725    -2.1196780425
H    -7.0116379179    -4.0963063283    -1.9407761691
C    -5.8590870178    -4.0973801259    0.571529306
H    -5.1316674224    -4.9007439659    0.4156850134
H    -5.6821307713    -3.6665369248    1.5636465397
H    -6.860033881    -4.5440315217    0.5662524874
C    -4.9935628723    3.9018679078    1.8039165316
H    -5.5016078258    2.9410350273    1.6694696767
H    -4.3876948186    3.8411937659    2.7151836952
H    -5.7622165428    4.6686392779    1.9551348926
C    -5.0038544165    4.3259028233    -0.6816633091
H    -4.4069251601    4.5814536934    -1.5646465667
H    -5.5019949705    3.3697447947    -0.8738609074
H    -5.7797975381    5.0907633409    -0.5608108421
C    -3.50626643    5.6561449418    0.8186802236
H    -2.8821289389    5.6768954288    1.7190586661
H    -2.8952307007    5.9793298123    -0.0314312278
H    -4.3072288827    6.391477575    0.9514444004
P    3.1278617951    1.5291419474    -0.0878712303
O    4.2320547283    1.3761143504    -1.1765651086
O    3.74189644    1.3458230947    1.3287614217
O    2.1862189057    2.7119977935    -0.2689974163
O    2.2079392792    0.1065033372    -0.2813678825
O    1.4332802633    -1.0106103432    -3.0559892846
C    1.3611049316    -0.5692646945    -4.4141413062
C    1.3959608019    0.9592681937    -4.3285057093
C    0.6522248898    1.255656201    -2.9996014847
C    0.5335886714    -0.1252102385    -2.2999594801
H    2.1985065015    -1.0090822609    -4.9692831403
H    0.9320178522    1.4320074672    -5.2003721704
H    2.4346285449    1.3062106915    -4.2713189319
H    -0.3426678784    1.6787540499    -3.1801288992
H    1.2091684499    1.9700165588    -2.3854963768
H    -0.4811615873    -0.5078136218    -2.4767303548
H    1.4731048634    0.0861317266    -1.1733728718
K    6.1928150628    1.0013974421    0.4988461401
K    3.9227856641    -1.0519086638    -2.0461974349
Cl    5.6378598024    -2.0578871358    0.3592776506
K    3.1692113824    -1.0786241204    1.9935577432
H    0.419151204    -0.9165104285    -4.8700128624

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).



