%mem=94GB
%NProcShared=24
#P B3LYP/GenECP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Single Point of Geom

0 3
Ni    1.4046036075    1.0604241139    -0.0966439657
C    -1.4614786701    1.3067207779    0.7186026232
C    -1.0700928619    2.772258189    -1.0298294276
C    -2.8272450237    1.5970515624    0.6912942032
C    -2.4266638513    3.0849121824    -1.1381531691
H    -0.3328276082    3.2183738061    -1.6909313511
C    -3.3461814459    2.4875941504    -0.265608397
H    -3.4909438099    1.1295429533    1.4081294706
H    -2.7409786819    3.787931447    -1.8988810223
C    -0.8550766342    0.3158769568    1.6465079603
C    -1.6082738544    -0.6502651743    2.3093452463
C    -0.9857745349    -1.593568891    3.1430171591
H    -2.6778625059    -0.6991280278    2.1486308131
C    1.0904250497    -0.4832065967    2.6008748342
C    0.3982741195    -1.4678471677    3.3074104274
H    2.1650108696    -0.3944295404    2.6814242791
H    0.9563314471    -2.1335335453    3.9540034199
C    2.311786914    2.8083005316    0.2830165689
C    1.9603505582    3.6094366733    1.3895935985
C    3.3189184046    3.3372437567    -0.5520905516
C    2.5704778255    4.8405467827    1.660170782
C    3.9358124025    4.5694419448    -0.3058422785
C    3.5651902052    5.3281906112    0.808232558
H    2.2706340706    5.4202746063    2.5322798319
H    4.7080968768    4.9377896331    -0.9797859063
N    -0.6036370259    1.894183361    -0.1419928866
N    0.4919887944    0.366479408    1.7622848987
H    3.6391895719    2.7638111293    -1.4222390808
H    4.0433116651    6.2844953706    1.0086371173
H    1.1831646474    3.2602706407    2.0721514525
C    -4.8554927563    2.7327011958    -0.3394388799
C    -1.8141372388    -2.7056255123    3.7884760971
C    -5.5443793466    1.3994606063    -0.7109073562
H    -5.2121258128    1.0492400256    -1.6968004811
H    -5.335620519    0.6143056872    0.0240666524
H    -6.6307717714    1.5383417194    -0.7550648815
C    -5.3694534516    3.2142435895    1.0338801756
H    -5.1887634335    2.4768838589    1.8227283543
H    -4.8832226164    4.1516345873    1.326430494
H    -6.4496971412    3.3910733694    0.9829836477
C    -5.2202337667    3.7854200562    -1.3969303799
H    -4.7543337375    4.7535183504    -1.1819092001
H    -4.9195231315    3.4741922284    -2.4037450398
H    -6.3056035516    3.9312783749    -1.4051837683
C    -0.9569455505    -3.6300021399    4.6660119209
H    -0.1712920582    -4.1275641144    4.0854509095
H    -0.4832900599    -3.0849357448    5.4901831685
H    -1.5911035983    -4.4089770107    5.1022665611
C    -2.4577106581    -3.549060866    2.665280455
H    -3.1130083046    -2.9476432544    2.0266614148
H    -1.6922046674    -4.0063599468    2.0267355951
H    -3.0591934339    -4.3549700943    3.1014147665
C    -2.922186849    -2.0784816623    4.6610405308
H    -2.4916940899    -1.4654924339    5.4610165159
H    -3.5950128695    -1.4460420207    4.0724377806
H    -3.5239249344    -2.8694459386    5.1228631426
P    1.114489873    -0.7060991882    -2.400625864
O    0.4015880184    -0.6056404619    -0.9827971263
O    0.0958589657    -0.4125128742    -3.5251003445
O    2.2378993423    0.4649903959    -2.2861259288
O    1.7850346224    -2.0872612387    -2.5678651243
O    3.0697870316    -1.5269475068    0.5858596527
C    3.5629717806    -0.3084446796    -0.0626516798
C    4.3512311578    0.3578601126    1.0672306322
C    4.9900593847    -0.8291297594    1.8338301643
C    4.1355543186    -2.0418964769    1.3916581975
H    4.3182835934    -0.650520906    -0.8042390117
H    3.6915616798    0.9275333444    1.7299385856
H    5.0973423601    1.0608658452    0.6821243594
H    4.9629763465    -0.6842779016    2.9197874135
H    6.0367816679    -0.9736857246    1.5466057456
H    3.6906974329    -2.5897184067    2.2323516437
H    4.7386076562    -2.750032145    0.8011490424
H    2.8060678787    0.1959167936    -1.3190229908
K    -2.0511902479    -0.6580538813    -1.9856466752
K    0.9785321348    -3.0092719552    -0.1931443001
Cl    -1.6858879864    -3.7154197181    -1.9179450559
K    0.139316816    -2.9901132231    -4.3356587385

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).



