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

Single Point of Geom

1 2
Ni    -0.3986895706    -0.4084105311    -0.2903708631
C    2.4353517781    -0.5778450873    -0.1313324593
C    1.511499822    -2.7034790124    -0.0357930908
C    3.7218634379    -1.1128240657    -0.0865775126
C    2.7665311874    -3.291112378    0.0159117516
H    0.61095439    -3.3028512378    -0.0260584792
C    3.920271237    -2.4944634543    -0.0098046875
H    4.5687576788    -0.4421116337    -0.114780768
H    2.8299616289    -4.371562855    0.0713473138
C    2.159789877    0.8726590222    -0.1940893021
C    3.1286605209    1.8711019083    -0.1617393124
C    2.7548012629    3.2233187418    -0.215963474
H    4.1751843634    1.6032991396    -0.0935815652
C    0.4648405148    2.4541537695    -0.3152621241
C    1.3843548615    3.5005826911    -0.2925433761
H    -0.61041044    2.6022532989    -0.3682598984
H    1.0154072722    4.5173641633    -0.3354413056
C    -1.4958094679    -1.9927729492    -0.1888826891
C    -1.8241059233    -2.511659058    1.0686074964
C    -1.8867730423    -2.6735327626    -1.3457677572
C    -2.5175487986    -3.7282263741    1.1693909919
C    -2.5768779257    -3.890011412    -1.2433419523
C    -2.8926670213    -4.4240780522    0.0133327277
H    -2.7583658096    -4.1290698893    2.1516726276
H    -2.8677013783    -4.4177930066    -2.1488852607
N    1.3393126788    -1.3760309279    -0.1039303315
N    0.8501588805    1.1808316081    -0.2708351673
H    -1.6501086354    -2.2620564989    -2.3192342965
H    -3.4208860276    -5.3710921266    0.0901528811
H    -1.5402802004    -1.9763656586    1.9666623412
C    5.3081757494    -3.1329053292    0.0428396665
C    3.8293568513    4.3121470738    -0.1836005422
C    6.4319079583    -2.0854562638    0.0213927836
H    6.4127358381    -1.485755461    -0.8956971812
H    6.3728092582    -1.4070623211    0.8803893027
H    7.4010329373    -2.5931920687    0.0656487156
C    5.4270343639    -3.9594786648    1.3416224717
H    5.3012887348    -3.3230408336    2.2252266161
H    4.6794387824    -4.7580684598    1.3872656103
H    6.4180583174    -4.4242173901    1.3946578492
C    5.4743229211    -4.062702199    -1.178773053
H    4.7253220772    -4.8610662295    -1.1886720126
H    5.3840378445    -3.4999334678    -2.1147436583
H    6.4650586368    -4.5305334996    -1.154904305
C    4.7802405804    4.1158188311    -1.3842490755
H    5.281275372    3.1426117831    -1.3543004519
H    4.2347771314    4.188090037    -2.3320831841
H    5.5540372907    4.8918094925    -1.3751560623
C    4.6274341971    4.1890799572    1.1327379768
H    3.9718101309    4.3141479569    2.0022659069
H    5.1264299537    3.2182583567    1.2192371284
H    5.3988660349    4.9664065746    1.1729252625
C    3.2253821993    5.7224083272    -0.2617301342
H    2.6619977832    5.8720408493    -1.1896282636
H    2.5594515835    5.9282719286    0.5839032377
H    4.0306273417    6.464188325    -0.2383765779
P    -3.4592932058    0.7875491445    -0.4577998669
O    -4.0542804455    0.3661064819    0.9221988792
O    -3.6961545147    2.2971346599    -0.7505423217
O    -1.8373496535    0.7418227636    -0.4194161782
O    -3.9545861573    -0.1284829581    -1.6032545093
O    -0.360117876    -0.0792813294    1.9555300858
C    -1.2776831538    0.8752564328    2.5360813738
C    -1.0772255193    0.7062892103    4.0356553246
C    0.4409485608    0.4887315655    4.127845679
C    0.757013404    -0.2990411325    2.8479612783
H    -0.9999528508    1.8865830926    2.2056169585
H    -1.618372925    -0.1792549935    4.3903063557
H    -1.4193633982    1.574371382    4.6077909918
H    0.7489488158    -0.0502081476    5.0279663309
H    0.9592253577    1.4539427359    4.1140867823
H    0.8299459502    -1.3777988957    3.0213871588
H    1.6791107724    0.0422870435    2.3700446216
H    -2.2704296884    0.6274228456    2.1574786723
K    -4.5433878946    2.8112673995    1.6104328722
K    -5.1642359683    -1.7817657611    -0.0512826657
Cl    0.1260505499    -0.4352882913    -2.8509068831
K    -2.2701621804    1.3718780753    -3.0937644241

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).



