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

Single Point of Geom

0 2
Ni    -1.4285710302    0.2228372462    -1.1012653901
C    1.1689879259    -0.9799330991    -0.9988333344
C    -0.4617215229    -2.6575139878    -1.1696897665
C    2.1409946954    -1.965582997    -0.6942636423
C    0.448997559    -3.6531789668    -0.8822840946
H    -1.50396206    -2.8861824181    -1.3652209042
C    1.8147791076    -3.3071425253    -0.61382728
H    3.1566388836    -1.6443433842    -0.5039409607
H    0.1182340768    -4.6860418888    -0.868446433
C    1.4369226123    0.4292430443    -1.0523705657
C    2.7093783901    1.0176417637    -0.8556684126
C    2.89278244    2.3928331876    -0.902046795
H    3.5558391904    0.3719043691    -0.6523560533
C    0.5122453912    2.5614243603    -1.3410900418
C    1.7359232513    3.1870126218    -1.1599341742
H    -0.388336652    3.1333386262    -1.5464823757
H    1.7908639226    4.2657252853    -1.2370685062
N    -0.1495333825    -1.340992773    -1.2149956631
N    0.3361705782    1.2290811901    -1.2848056568
C    2.8125999603    -4.3943508264    -0.2087405456
C    4.2758279402    3.0042293114    -0.631574473
C    2.3599565713    -5.0022956591    1.1390556388
H    2.3951267326    -4.2463222643    1.9355614734
H    1.3420105613    -5.4039954155    1.0804002827
H    3.0259067824    -5.821625717    1.4359032283
C    2.8420151897    -5.505657161    -1.2800515425
H    1.8631457695    -5.9798367251    -1.4051569566
H    3.148505028    -5.1014470564    -2.2517014682
H    3.5569050867    -6.28657532    -0.9945890123
C    4.2380002763    -3.8470212826    -0.0376466729
H    4.6140179078    -3.4039120748    -0.9667707661
H    4.2904077242    -3.0868567511    0.7504326384
H    4.9146698921    -4.662123414    0.2423701499
C    5.3453912858    2.305875366    -1.4972971707
H    5.4281800469    1.2388239981    -1.2675663456
H    5.1101515309    2.4052140124    -2.5630362956
H    6.3273006488    2.7605974824    -1.3204183272
C    4.6276008342    2.804870446    0.8606566491
H    3.944815537    3.3779638929    1.5032493206
H    4.579206858    1.7485478376    1.1484197537
H    5.6415878447    3.1670543266    1.0699114987
C    4.314994917    4.509910627    -0.9406163059
H    4.0576665377    4.7138321863    -1.986054309
H    3.6287471962    5.0774659556    -0.3017700883
H    5.3250540473    4.8955841407    -0.7622680472
P    -1.2567317979    0.4567197579    2.0975258604
O    0.2436144071    0.0635775258    1.8365851992
O    -1.3169147098    1.923422328    2.6603486125
O    -2.0481360629    0.5193495225    0.7022164291
O    -1.930941276    -0.6261815281    2.9762817511
O    -3.1203758785    -1.2295026671    -1.3092618137
C    -3.7055776218    -1.7037467455    -0.0766379132
C    -4.9973979952    -0.8944843588    0.0871152434
C    -5.3495018142    -0.4410016629    -1.355123644
C    -4.2241313113    -1.0377781639    -2.211138976
H    -3.9118570243    -2.7787968055    -0.1880807677
H    -4.7980047829    -0.0327849588    0.7291739863
H    -5.7905464228    -1.4924344646    0.546536202
H    -5.3326540791    0.6487877323    -1.4328180902
H    -6.3307556366    -0.7976707747    -1.6830450322
H    -3.8822777267    -0.3849965794    -3.0134257503
H    -4.5092440519    -2.0163564087    -2.6243092149
H    -2.9922338363    -1.5148226753    0.7229817569
K    1.2121003365    2.3422576675    2.2595729107
K    -0.1611910079    -2.3992550392    2.3267737367
Cl    -2.7720322834    2.0458354947    -2.1677959876
K    -2.9122795074    2.8855152339    0.7964332447

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).



