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

Single Point of Geom

0 1
Ni    1.3943176209    0.6158443734    0.1534731659
C    -1.3133347309    1.362704747    0.0942778278
C    0.0231479622    3.2853231273    -0.0986625711
C    -2.4676539975    2.1812870902    0.0141467318
C    -1.0744369557    4.120659945    -0.1737872382
H    1.0306152455    3.6926167413    -0.1441012676
C    -2.3828688409    3.5555627872    -0.116283359
H    -3.4416406797    1.706646554    0.0580668714
H    -0.9179091962    5.1863318583    -0.2780996228
C    -1.3262562112    -0.0607455585    0.2444643914
C    -2.4952261707    -0.8556951639    0.3442751557
C    -2.4340296448    -2.2292680606    0.4969880758
H    -3.4603887331    -0.3631394609    0.3031370049
C    -0.0212848111    -2.0074900201    0.4504601794
C    -1.1367533767    -2.8170179251    0.5510379281
H    0.9769138437    -2.4364683139    0.4854528338
H    -0.9997266025    -3.8843051479    0.6662171613
C    3.5243465126    -0.6888621574    -0.0159523006
C    3.3051618138    0.5673761316    -0.6497091374
C    3.836254045    -0.7207664752    1.3470495187
C    3.3873465969    1.7566160461    0.1197122169
C    3.9590323673    0.4624779277    2.0924023081
C    3.7226375597    1.6948595385    1.4860297742
H    3.2620197765    2.7190218167    -0.3666709813
H    4.2148608125    0.4119228643    3.1463712128
N    -0.0518350419    1.947969505    0.0321263448
N    -0.0765862446    -0.669464955    0.299868891
H    3.9748053113    -1.6840539369    1.8254249991
H    3.7943222162    2.613633923    2.0606162661
H    3.2029868921    0.6170043168    -1.7308482453
C    -3.6578048706    4.4065197863    -0.1926412546
C    -3.7236202975    -3.05450052    0.6037661262
C    -4.4976597821    3.9648258402    -1.4101749106
H    -3.934168617    4.0946650246    -2.341668775
H    -4.7905556023    2.9120936587    -1.3385379836
H    -5.4137602373    4.5646570304    -1.4797682124
C    -4.4847774659    4.2062985038    1.0955204806
H    -4.7781258703    3.1596280406    1.2286331005
H    -3.9113922506    4.5099319604    1.9792834972
H    -5.4001867319    4.810134476    1.0593207615
C    -3.3464448065    5.9049055921    -0.3385071608
H    -2.7729512633    6.2857691522    0.5141921352
H    -2.7804414169    6.1153922439    -1.253066939
H    -4.2828849156    6.4721324749    -0.3890872986
C    -4.5728941874    -2.8476911985    -0.6686439449
H    -4.8495246263    -1.7968621931    -0.8046550195
H    -4.0239623152    -3.1693222044    -1.561543263
H    -5.4986792465    -3.4335119456    -0.6086927322
C    -4.5289696296    -2.5871225887    1.8350424412
H    -3.9488077235    -2.7218123381    2.7554976025
H    -4.801061308    -1.5289357019    1.7612364284
H    -5.4555719577    -3.1673309235    1.9282910308
C    -3.4387820273    -4.5577101105    0.7544291399
H    -2.8865591775    -4.9547501974    -0.1049234112
H    -2.8620284714    -4.7734131989    1.6609481839
H    -4.3851164431    -5.1062144665    0.8241734603
C    3.4784537354    -1.9519407913    -0.8549574296
O    3.2084544062    -3.0940313725    -0.0300539036
C    4.3207556796    -4.005153551    -0.0536071843
C    5.5088770681    -3.1948166281    -0.5642110851
C    4.8228854992    -2.2509272024    -1.558378409
H    2.6681011273    -1.8569484514    -1.5867723368
H    4.4564188797    -4.4015659327    0.9576622865
H    4.0925024148    -4.8427855843    -0.7288435242
H    5.9649626946    -2.6264273026    0.2539869474
H    6.2795125157    -3.8198566635    -1.0241025213
H    5.3941454842    -1.3435882215    -1.7707442082
H    4.6331659408    -2.7682771505    -2.5053233436

C H N O 0
cc-PVTZ
****
!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).


