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

Single Point of Geom

1 2
Ni    -1.0419460433    -1.2834694414    0.5498383913
C    0.8426399823    0.8572701838    0.317521336
C    -1.1985731163    1.6839148447    1.0409953994
C    1.3385290717    2.1525202053    0.1593618108
C    -0.7638382936    2.9944270166    0.9141408405
H    -2.2021975991    1.4473847715    1.3782033371
C    0.5369128901    3.2595372147    0.4561015452
H    2.3417626946    2.292549441    -0.2171949161
H    -1.4456107157    3.7998287992    1.1614494124
C    1.6207138218    -0.3629671079    -0.0054929733
C    2.9865481974    -0.3562607381    -0.268408359
C    3.660365369    -1.5441877432    -0.5919563733
H    3.5350198721    0.5752313774    -0.2092056771
C    1.5318495634    -2.6550871189    -0.335316072
C    2.8923175727    -2.7133810388    -0.6224355416
H    0.9164212522    -3.548406292    -0.3527275674
H    3.3305529056    -3.6736777888    -0.8614261101
C    -2.1544103188    -1.1488064161    -1.1409186166
C    -3.3735293817    -0.5171038038    -0.8721635389
C    -1.3560366812    -0.7986057462    -2.2369808992
C    -3.7103406575    0.6065715907    -1.6299091498
C    -1.7174109939    0.3265097893    -2.9761944856
C    -2.8826710727    1.0388564577    -2.6693608472
H    -4.6321495223    1.1366999792    -1.4068762225
H    -1.0852748573    0.6426767692    -3.8013198908
Cl    -2.0320120685    -3.1137094552    -0.544484775
N    -0.4159950093    0.6356295862    0.7502906849
N    0.9030248791    -1.5133062372    -0.0350349571
H    -0.4579690665    -1.3582486495    -2.4692851231
H    -3.1578777525    1.9092193815    -3.2569126489
H    -4.0211904862    -0.8667496531    -0.0776219563
C    1.0160153641    4.7013003572    0.2822088969
C    5.1611442298    -1.5173875013    -0.8844075293
C    2.4686171437    4.7770577639    -0.21194157
H    3.1633767209    4.3054340303    0.4925178462
H    2.5920603202    4.3015378887    -1.1916320403
H    2.7616705885    5.8270422153    -0.3144364264
C    0.1050680265    5.4029743462    -0.7487041939
H    0.1531182046    4.8995594317    -1.7211004829
H    -0.9404665085    5.4172123788    -0.4239701982
H    0.4302238305    6.4406338749    -0.8845784595
C    0.9169038455    5.4308790196    1.6394709611
H    -0.1105537108    5.4541580707    2.016848287
H    1.5467840453    4.9454273525    2.3937286451
H    1.2563397089    6.4667353807    1.5272936367
C    5.9048363834    -1.0067709919    0.3689936441
H    5.5911640259    0.0047608834    0.6475764449
H    5.7280897656    -1.6666489673    1.2259973082
H    6.9829495008    -0.9819651448    0.174199363
C    5.4257613187    -0.5618610322    -2.068589368
H    4.8965116091    -0.8959772038    -2.9682690882
H    5.1095292644    0.4630377552    -1.847846171
H    6.4981893889    -0.5400243159    -2.2924223743
C    5.7027789571    -2.9085424228    -1.2458813966
H    5.5675784422    -3.6236569494    -0.4268387144
H    5.2188114658    -3.3133342043    -2.1419326648
H    6.7761043154    -2.8376457582    -1.4508364164
O    -2.2903875322    -1.2087280974    2.2186075688
C    -1.6042276563    -0.9719872471    3.484000889
C    -2.6819225049    -1.1338116125    4.5471682779
C    -3.568214258    -2.2286869016    3.9371778273
C    -3.5735565435    -1.8599219521    2.4573185958
H    -0.8088791796    -1.719078698    3.5920320417
H    -3.2461319511    -0.2014371142    4.6623628301
H    -2.2614235678    -1.4092903469    5.5178393407
H    -4.5778845821    -2.2505009483    4.3554878709
H    -3.1105029245    -3.2135912611    4.0822307446
H    -4.3600213765    -1.1365504792    2.2165177348
H    -3.6502699499    -2.7167123632    1.7865889489
H    -1.1598956556    0.0238945869    3.4380993341

C Cl 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).



