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

Single Point of Geom

0 2
Ni    -0.1552199706    -1.3505798938    0.3089866219
C    -2.7082975169    -0.0502662039    0.0408876397
C    -2.9334009924    -2.3653265918    -0.0833299001
C    -4.1011202709    0.100002588    -0.0678454756
C    -4.303951127    -2.2738119589    -0.1986225051
H    -2.4264922624    -3.3250059894    -0.0859270455
C    -4.9351008652    -1.0052007    -0.1919432618
H    -4.5216044932    1.0964335456    -0.0543073764
H    -4.8844597888    -3.184998837    -0.2935488845
C    -1.768720789    1.0639962672    0.151473564
C    -2.1566509872    2.4106483981    0.1846875791
C    -1.2144569897    3.4340494678    0.2826838573
H    -3.2101916316    2.6569465403    0.1345854576
C    0.4685287149    1.6923600276    0.3141418675
C    0.1362051538    3.0388450362    0.3456302316
H    1.4995458065    1.348645906    0.3319959871
H    0.9355384897    3.76639431    0.4175906148
N    -2.1252561612    -1.2854269233    0.0312712819
N    -0.4489521673    0.7083793612    0.2109554786
C    -6.4557155178    -0.9010291487    -0.3206270882
C    -1.6652045608    4.8972362617    0.3176064544
C    -6.8936874345    -1.5403299106    -1.6563312089
H    -6.4400543392    -1.0183489545    -2.50706324
H    -6.6059709704    -2.5953148291    -1.715063357
H    -7.9836486176    -1.4835337426    -1.7629663812
C    -7.1166534659    -1.6606684178    0.8500249133
H    -6.8362307425    -2.7191815873    0.8572447608
H    -6.8230875983    -1.2267754408    1.8129239255
H    -8.2087513114    -1.6035799724    0.768187442
C    -6.9436990075    0.5555600368    -0.2940371398
H    -6.6829809022    1.0545060216    0.6463617852
H    -6.5244369917    1.1398332423    -1.1212549366
H    -8.0347888941    0.5784372981    -0.3908887179
C    -2.5898363636    5.1127451743    1.5351148013
H    -3.4806858858    4.4777835034    1.4863539165
H    -2.0646735381    4.8861454192    2.4702022929
H    -2.923226099    6.1566746551    1.5748922802
C    -2.4406516196    5.220353613    -0.9774808763
H    -1.8067417055    5.0744865808    -1.8602806135
H    -3.3262645586    4.5859025627    -1.0881910561
H    -2.7748194254    6.2646872233    -0.9669878701
C    -0.4770132791    5.8652239522    0.4302322665
H    0.0981186451    5.6965581963    1.3477859577
H    0.203957965    5.7744877499    -0.4239034192
H    -0.845770361    6.8966119027    0.4536331461
P    4.0511718217    0.0202997138    -0.8564028976
O    3.8465276704    1.4817045412    -1.3774325341
O    5.1486381972    -0.0228657071    0.2514820983
O    2.6401940258    -0.3155310807    -0.0701347345
O    4.1566637957    -0.991974145    -2.004415799
O    0.2071088654    -3.2910030426    -0.5166192966
C    1.4832773317    -2.5671091993    -0.8423965087
C    2.5700881355    -3.4653235429    -0.2554510901
C    1.9466621551    -4.8690126191    -0.2813373284
C    0.5016601694    -4.561255889    0.1011137442
H    1.5531668456    -2.6062947297    -1.941819017
H    2.7709629255    -3.198928998    0.7922424264
H    3.501983974    -3.3660163661    -0.8168168055
H    2.415786543    -5.5742426887    0.4136236454
H    1.9940809564    -5.2938455741    -1.2918630909
H    0.3908865975    -4.4658451098    1.188446917
H    -0.2233921081    -5.2935980987    -0.2707094542
H    2.0202101635    -1.2240684314    -0.3677056821
K    5.7058812644    2.491164074    0.0109395676
K    1.8133649535    0.2722718384    -2.7204853524
Cl    0.6627774178    -1.773264729    2.6142726607
K    3.5979777271    -0.9212159554    2.2234547619

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).



