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

Single Point of Geom

0 2
Ni    -1.3444501228    -0.5078331928    -0.6566997656
C    0.5654400291    1.6122618298    -1.0175898162
C    -1.2221769711    2.3830080019    0.2356169318
C    1.161115201    2.8703820047    -0.9802935922
C    -0.6766286099    3.6606128535    0.3152433093
H    -2.1722778303    2.1472597065    0.7037213119
C    0.5484718284    3.9345273665    -0.3038147768
H    2.1054319478    3.0301301672    -1.4856400345
H    -1.2197222438    4.4233201787    0.8589293634
C    1.1474194907    0.4461930482    -1.7215177878
C    2.4038282975    0.448614147    -2.3220555235
C    2.8796677866    -0.6872826931    -2.9926969599
H    3.0201410077    1.3371820781    -2.2672879311
C    0.7898945933    -1.7428642217    -2.3932007501
C    2.0301954197    -1.7996183607    -3.0217247474
H    0.0991274506    -2.5805599629    -2.4046044113
H    2.314047643    -2.7145861542    -3.526247617
C    -3.4032410988    -0.2952755367    0.0720334744
C    -3.6024189152    -0.0111755844    1.4350363739
C    -4.3525349265    0.2110068439    -0.8347821966
C    -4.6739560648    0.7720225907    1.8773330512
C    -5.4267423729    0.9990353523    -0.4091570394
C    -5.586767381    1.2849449255    0.9506141139
H    -4.8013588883    0.9815205248    2.9376565237
H    -6.1407966595    1.3889781196    -1.1319243943
N    -0.6241277808    1.3724612802    -0.4091566649
N    0.3508338981    -0.6514463508    -1.7501664062
H    -4.2484361716    -0.0065597781    -1.8974372828
H    -6.4220525555    1.8949504654    1.286061844
H    -2.8997308075    -0.4067386508    2.1695196363
C    1.2181704502    5.3099379828    -0.2764900069
C    4.260835938    -0.6655422413    -3.6516035696
C    2.6131777323    5.1766608672    0.3713115023
H    2.5344404056    4.808424514    1.4006270464
H    3.2556188018    4.4877644937    -0.1871993021
H    3.1091440912    6.1539482378    0.3950987649
C    1.3709799204    5.8224387452    -1.7250029165
H    1.9884584963    5.1514969168    -2.3315201509
H    0.3939791964    5.9176604229    -2.2124275756
H    1.849297434    6.8088641235    -1.7231113733
C    0.3997533115    6.3344399519    0.523449136
H    -0.5942198685    6.4889282211    0.0888452918
H    0.2750138211    6.0285211163    1.5682774735
H    0.9185214908    7.2992060845    0.5187886252
C    5.3283271967    -0.356634295    -2.5798554765
H    5.16261654    0.6172021547    -2.1072638365
H    5.3270373554    -1.1200448607    -1.7933961309
H    6.3237315521    -0.3410921358    -3.038807265
C    4.2824591875    0.437033399    -4.7323560861
H    3.5294535293    0.2433889016    -5.5048490572
H    4.0850218142    1.4268668633    -4.3074356872
H    5.2664229964    0.4683948195    -5.2146799334
C    4.6058304984    -2.0082660053    -4.3137458664
H    4.6222384761    -2.8276458918    -3.5862327513
H    3.8947087539    -2.2658242307    -5.1066858187
H    5.6008759668    -1.9457971962    -4.767388804
O    -2.006332268    -3.18275537    -1.7913471996
C    -1.8226468044    -2.7318749229    -0.4291116108
C    -2.7773385063    -3.6256082812    0.3761157312
C    -2.8217937977    -4.9562263882    -0.4241566166
C    -2.0834153137    -4.6100400195    -1.7358730631
H    -0.7873456735    -2.9658840757    -0.1175335633
H    -3.7811922148    -3.1818890759    0.4214075388
H    -2.434284333    -3.7605161081    1.4078886712
H    -3.852278762    -5.2723757294    -0.6172852291
H    -2.318396718    -5.7720595242    0.1046455528
H    -2.5971776649    -4.9591306133    -2.6378589114
H    -1.0658441975    -5.0353837554    -1.7301152809
H    -2.6005251274    -1.4614672237    -0.2074252369

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).



