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

Single Point of Geom

0 1
Ni    2.8215152004    0.0180689771    2.930020147
C    3.5105169507    0.8012858769    0.3148636413
C    3.2909580924    2.6563526114    1.6829307906
C    3.753029707    1.6159341695    -0.7842119914
C    3.5238453309    3.5210681919    0.6181523336
H    3.1046988694    3.0384805635    2.6767460249
C    3.7484758885    3.0121794109    -0.6634812368
H    3.9411471471    1.1590486718    -1.7468194304
H    3.5166922682    4.5854871281    0.8141117746
C    3.4850308109    -0.6702793027    0.2456083038
C    3.6044604674    -1.3978721318    -0.9334263204
C    3.5588752139    -2.7999519484    -0.9137671914
H    3.7238533648    -0.8771333024    -1.874792963
C    3.2802705495    -2.615532364    1.4792257271
C    3.4050336776    -3.403534283    0.3379044654
H    3.1347022528    -3.0516311873    2.4607443634
H    3.3675084259    -4.4796950551    0.4469839214
C    2.1880305248    1.3397020496    4.1235369241
C    2.9597161703    1.890940998    5.159069945
C    0.8922375883    1.8511939779    3.9281286613
C    2.4647534452    2.9263244244    5.9611852948
C    0.3901785554    2.8802001736    4.7322668788
C    1.1768466083    3.4256709564    5.7506007866
H    3.0850960336    3.3396955697    6.7541098246
H    -0.6157760896    3.2589025376    4.5608569571
N    3.2638535854    1.3219348337    1.5477516485
N    3.3090556905    -1.2794295294    1.4423497716
H    0.2748002928    1.4480496988    3.1277075727
H    0.7902330893    4.2279325027    6.3743373304
H    3.9633416488    1.5137445123    5.3474206983
C    3.9628464896    3.8889196277    -1.8966935777
C    3.657562601    -3.5863604492    -2.2215485405
C    5.3334383969    3.557805458    -2.5248056482
H    6.1471077478    3.7553413257    -1.8177595307
H    5.3988177106    2.5093728848    -2.8337269511
H    5.4942274017    4.1792033016    -3.4131499577
C    2.8404827149    3.5847543685    -2.913846477
H    2.8506377407    2.5364988361    -3.2303518773
H    1.8546496968    3.8006678808    -2.4863155192
H    2.9693820062    4.2066140349    -3.8071429028
C    3.9255524562    5.3852862687    -1.552429061
H    2.9607106492    5.6799226467    -1.124814014
H    4.7149281821    5.6581638602    -0.8431448651
H    4.0789927631    5.9725860378    -2.463997258
C    4.9826161809    -3.2298976697    -2.928734444
H    5.0453323935    -2.1625259938    -3.1647915363
H    5.8436035957    -3.4908787757    -2.3029165814
H    5.0630181294    -3.7864753515    -3.8693992224
C    2.4679618618    -3.1925859163    -3.1246400284
H    1.5142380898    -3.4378168356    -2.6436458186
H    2.4691870953    -2.1221106844    -3.3555815128
H    2.5222559369    -3.7406379947    -4.0723713974
C    3.6160135017    -5.1038410276    -1.9873164947
H    4.4480060827    -5.4407331812    -1.358887066
H    2.6781634938    -5.4169964861    -1.515043631
H    3.6930921474    -5.6224523659    -2.9489018123
O    0.3902769289    0.1894046048    0.8214827059
C    -0.0216472958    -1.0608455592    0.2409022667
C    -0.327818443    -0.7899495099    -1.2458305561
C    0.3262642428    0.5794337071    -1.4916817806
C    0.1703543186    1.2390445133    -0.123946572
H    0.7968035945    -1.7749149366    0.3750464603
H    -1.4091222288    -0.7261431232    -1.4088226266
H    0.0660766876    -1.5743606415    -1.8981920586
H    -0.1493357271    1.1481086874    -2.2964300506
H    1.3884254757    0.4627960395    -1.7292240967
H    -0.8424104159    1.6568036475    -0.004228434
H    0.8968070313    2.0298354843    0.0789034083
H    -0.899064936    -1.4427017423    0.7782130206
Cl    2.4690630613    -1.5597875528    4.4567065256

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).



