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

Single Point of Geom

0 3
Ni    1.3182420308    1.1639163215    -0.0859576274
C    -1.5534264138    1.2381447242    0.7473775884
C    -1.2613983583    2.7309411394    -0.9957545855
C    -2.9299251279    1.4702560856    0.754473167
C    -2.6320118176    2.9865719344    -1.0707165742
H    -0.5585770765    3.2134295381    -1.6686284977
C    -3.5065176562    2.3471924604    -0.181988068
H    -3.5526774058    0.9675886366    1.4847834535
H    -2.9921650911    3.6811840931    -1.8187200344
C    -0.8874294169    0.261855594    1.6486800512
C    -1.5815584535    -0.7982463619    2.2386749251
C    -0.8987002712    -1.7446480565    3.0121602876
H    -2.6412187324    -0.9073859773    2.0508008168
C    1.0957544559    -0.4393690637    2.5978953833
C    0.4715648374    -1.5158284326    3.2199919701
H    2.1578701393    -0.2694842451    2.7099890743
H    1.0670776926    -2.1846274476    3.8312675638
C    2.0997228699    2.9747031444    0.2729788672
C    1.7060940698    3.7586732688    1.3773947541
C    3.0571669586    3.5655244555    -0.5789753062
C    2.2322580565    5.0313844386    1.631151637
C    3.5897965812    4.8395825608    -0.3495746621
C    3.1806403542    5.5798741319    0.7634848197
H    1.9031058198    5.5960984545    2.5025245672
H    4.3264751337    5.2551101044    -1.0358260027
N    -0.7385695517    1.8672108899    -0.1253432638
N    0.4453922007    0.4100359606    1.7920280188
H    3.4062996562    3.008436864    -1.4485952469
H    3.5934834197    6.5686604237    0.9508881618
H    0.9632225653    3.3623140447    2.0722628504
C    -5.0245028992    2.5412708465    -0.2121977095
C    -1.5680347392    -3.0103451214    3.5509218857
C    -5.6845907365    1.1813949207    -0.5350152858
H    -5.3608583667    0.81211032    -1.5167202083
H    -5.4419847465    0.4221491684    0.2163033735
H    -6.774794929    1.2915172001    -0.560810297
C    -5.5059083889    3.0324650859    1.1696443486
H    -5.2703203334    2.3164844058    1.9637435581
H    -5.0423126328    3.9913248653    1.4273064753
H    -6.5928488619    3.1713106854    1.1552907423
C    -5.4565674476    3.561835688    -1.275782362
H    -5.0204469992    4.54976045    -1.0906982991
H    -5.1729828117    3.2434701409    -2.2854274688
H    -6.5462440328    3.6690525633    -1.2550199051
C    -0.9515421385    -4.2189104174    2.8081318397
H    -1.1514862414    -4.1565986556    1.7309677491
H    0.1315471312    -4.2788708261    2.9655907251
H    -1.3950729992    -5.1519307729    3.174611145
C    -3.0857981057    -3.0136856381    3.3116688973
H    -3.5746107055    -2.1616760197    3.7982847548
H    -3.3296071987    -2.991270806    2.2434451838
H    -3.5174126735    -3.9296802619    3.7285547108
C    -1.3036368728    -3.1446030338    5.0645278515
H    -0.2350186506    -3.218324933    5.2900851247
H    -1.7092313109    -2.2859220032    5.6115571911
H    -1.7875454652    -4.0510762592    5.4451213306
P    1.130251308    -0.6346629888    -2.367105426
O    0.440077519    -0.5829276054    -0.9358465346
O    0.071874581    -0.4132441197    -3.4711532248
O    2.1697455185    0.6139094732    -2.2719111852
O    1.8920856335    -1.9655648395    -2.5496710176
O    3.1776073853    -1.2964291723    0.5913904634
C    3.5667684574    -0.03870149    -0.0526149287
C    4.2973554821    0.6862934245    1.0797636122
C    5.0407140311    -0.445962297    1.8333346033
C    4.28010716    -1.7229055245    1.4001348212
H    4.3488754603    -0.3126907463    -0.7950981787
H    3.591897463    1.189819935    1.7491956321
H    4.9770065885    1.4556245096    0.698686096
H    5.0200948988    -0.3059673351    2.9200473244
H    6.0907224423    -0.5046379022    1.5281599315
H    3.8783459276    -2.2960129181    2.2456919016
H    4.934578035    -2.3884021569    0.8149386518
H    2.7658556886    0.3940726159    -1.3094333684
K    -2.0211923421    -0.7825958158    -1.8900299051
K    1.205067223    -2.9466958979    -0.1647699821
Cl    -1.459621855    -3.8118530031    -1.8062936642
K    0.2642110818    -2.984921422    -4.2735950619

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).


