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

Single Point of Geom

0 3
Ni    -1.6023084405    -0.8471873829    -0.3323737246
C    0.7467596383    0.9199347949    -0.287892516
C    -1.1516609556    2.1993709683    -0.0011696271
C    1.5580953682    2.0377145913    -0.0729742823
C    -0.4065310886    3.3465554439    0.227935838
H    -2.2337817786    2.224436279    0.0377895948
C    0.9938749573    3.2884435902    0.1879927732
H    2.6323745669    1.9268636468    -0.0916971492
H    -0.9253928824    4.2745595322    0.440040346
C    1.2958893402    -0.4402454193    -0.5018703189
C    2.6661914454    -0.7053756877    -0.5771278746
C    3.1309878878    -2.0136676922    -0.7359635321
H    3.369825493    0.1112501449    -0.5086899686
C    0.8120878971    -2.6872940272    -0.7623547707
C    2.1571450649    -3.0188284492    -0.8308363439
H    0.0308865852    -3.4345874376    -0.8403003982
H    2.4340516057    -4.0591282294    -0.9577287511
C    -3.6269292889    0.0081955241    -0.3063695723
C    -4.8165304231    -0.4514989876    0.2808461748
C    -3.7402417687    0.8188777252    -1.4489672548
C    -6.0682568411    -0.1184599811    -0.2414560561
C    -4.9887475245    1.1403703282    -1.993564807
C    -6.1577044117    0.6764246679    -1.387533187
H    -6.9728495894    -0.4841975544    0.2392588292
H    -5.0461375331    1.7539567211    -2.8900222159
N    -0.5983364278    1.0087251117    -0.2696690801
N    0.3823057282    -1.4284023852    -0.5929411501
H    -2.8493036562    1.1987075056    -1.9449246976
H    -7.1290166731    0.9316366744    -1.8034721296
H    -4.7674202932    -1.0861506787    1.1631168822
C    1.8314020234    4.543523215    0.4365227551
C    4.6179612687    -2.3653241542    -0.7983896854
C    1.4702950411    5.6023832495    -0.6276725692
H    1.6885232215    5.2346501921    -1.6368967615
H    0.4107373772    5.8750538029    -0.5874867598
H    2.0581447479    6.5124270395    -0.4613877175
C    1.5024391292    5.0910665895    1.8421106566
H    0.4428611594    5.348655453    1.9399375689
H    1.7456865776    4.3546571456    2.6165438226
H    2.0883492061    5.9970626257    2.0352883945
C    3.3395032184    4.2621339908    0.3580134625
H    3.6570638567    3.5314260302    1.1104983902
H    3.6337976984    3.8911250242    -0.6303913363
H    3.8922615536    5.1895013234    0.5421954868
C    4.948182596    -3.3166646551    0.372345259
H    4.7428061634    -2.8376180653    1.3366337322
H    4.3635485779    -4.2408807274    0.3208540355
H    6.0100121038    -3.5871069125    0.3443805336
C    5.5159120805    -1.1234738918    -0.6922742519
H    5.3364569216    -0.420184285    -1.5134371164
H    5.3680747536    -0.5937264852    0.2556566456
H    6.5663990507    -1.4292937748    -0.7409023086
C    4.9110868739    -3.07502492    -2.1376513492
H    4.3314629672    -3.9976862612    -2.2444309517
H    4.6741953173    -2.4241752949    -2.9870751087
H    5.9738520715    -3.3371407047    -2.1941071354
O    -0.5315055499    -0.3780406973    2.2965059481
C    -1.9138967275    -0.6003662845    1.9999415693
C    -2.2689292501    -1.9774762854    2.5586865061
C    -0.9279502903    -2.7205134539    2.4821063902
C    0.0846613981    -1.6012200142    2.7327317835
H    -2.4812128347    0.2144759736    2.4713688446
H    -3.0511281484    -2.4793765308    1.9849620641
H    -2.6027762184    -1.8955085017    3.6031841691
H    -0.7987454501    -3.1448070056    1.4832209912
H    -0.8413720888    -3.528024552    3.2152529123
H    1.0228792603    -1.7367576076    2.1833989115
H    0.3222523756    -1.5069921804    3.802281922
H    -2.6381174804    -0.228237366    0.7469905604
Cl    -2.4787849838    -2.947626301    -0.9668183846

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).


