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

Single Point of Geom

0 3
Ni    -1.6547164931    1.7517348985    0.0522223608
C    0.7381194468    2.0349750664    1.8808570818
C    -1.0190435014    1.2947458949    3.1894358595
C    1.6657595796    1.6022664028    2.8392812884
C    -0.1566491    0.8410739228    4.1841649978
H    -2.0932821302    1.1754777144    3.2793121473
C    1.234761298    0.9632763497    4.0083355749
H    2.7217093639    1.7412103512    2.6581649486
H    -0.5734336294    0.3726193846    5.068667738
C    1.1348020973    2.7031231169    0.6161537944
C    2.4570997111    3.0046319824    0.302005538
C    2.7713722585    3.6792520426    -0.8857799691
H    3.2526097069    2.6999443784    0.9691593701
C    0.4010707545    3.7075153348    -1.3222638623
C    1.6945359156    4.0755359216    -1.6827210159
H    -0.4483270566    3.9550326461    -1.9461904475
H    1.8415093274    4.6279896854    -2.602106316
C    -3.4097975237    1.1137267584    0.8358348132
C    -4.5929949206    1.8806238774    0.9008530332
C    -3.4916189941    -0.1508712767    1.4603593939
C    -5.7654384813    1.4243045642    1.5187357676
C    -4.6509882861    -0.6336632091    2.0799751298
C    -5.8031326319    0.1578679875    2.109263226
H    -6.6513029945    2.0573425222    1.5396888523
H    -4.6536304265    -1.6204813205    2.5408150213
N    -0.5868575461    1.8494161113    2.0486180863
N    0.1202846844    3.0151222906    -0.2168507476
H    -2.6035880157    -0.7830261096    1.4805537579
H    -6.7104948504    -0.2031283241    2.5874730658
H    -4.6051122932    2.8727938278    0.4552287331
C    2.2091904186    0.3427488119    5.0144800159
C    4.2345255764    3.9123690264    -1.2661522511
C    3.6667562891    0.7459715897    4.7398935523
H    4.0127915227    0.3885788429    3.7631059976
H    3.8010831915    1.8329859518    4.7779221102
H    4.3158830548    0.3006356034    5.5013228335
C    1.8388803195    0.772559987    6.4485521278
H    1.8836330576    1.8623825629    6.5549718989
H    0.8339907025    0.4434102089    6.7312676331
H    2.5453523814    0.3311104358    7.1602406166
C    2.0958477482    -1.1957045556    4.8910137246
H    1.073730224    -1.5422267896    5.0815551385
H    2.4030340659    -1.5338464624    3.8930540528
H    2.7558526905    -1.6804744966    5.619840312
C    4.9033544644    2.530874132    -1.4494122295
H    4.8785628833    1.9446605245    -0.5243319216
H    4.3922545082    1.9535772403    -2.2271589839
H    5.9521089996    2.6563614719    -1.7439443735
C    4.9503303612    4.6918427902    -0.1434696425
H    4.4841030664    5.6714786417    0.013219457
H    4.9309267948    4.1509163836    0.8084171707
H    6.0004026946    4.8537871801    -0.4132534596
C    4.3716594487    4.70169132    -2.5767744529
H    3.9169424646    4.170073866    -3.4198434306
H    3.9091645045    5.692663707    -2.503918649
H    5.4330159127    4.8452794016    -2.8070797064
P    0.1512176708    -0.3419761798    -1.4527281179
O    -0.3259651637    -1.5907081941    -2.2392132097
O    1.5541167315    -0.5752827139    -0.8367309956
O    0.0790467363    0.961632196    -2.3592099383
O    -0.8720248733    -0.0828007609    -0.2495526375
O    -2.73311595    3.3310229183    -1.4645623766
C    -3.9753632284    3.7318972165    -2.0537498563
C    -4.6676761188    2.4435644016    -2.5430875165
C    -3.518423981    1.3966146743    -2.5713789306
C    -2.2486634328    2.1939680193    -2.2554447232
H    -4.5482650698    4.2883409496    -1.3053724863
H    -5.1207276639    2.5949470527    -3.5284184283
H    -5.4593764671    2.1366847329    -1.8524715612
H    -3.4390577295    0.8845081059    -3.5373859571
H    -3.7043509171    0.640741323    -1.8040353763
H    -1.8895096679    2.6311742902    -3.2103824722
H    -0.9469864652    1.4877419944    -2.1314226475
K    1.5362386461    -3.2382419012    -1.3758647247
K    -2.5933204469    -2.0036247885    -1.0371888499
Cl    -0.8550776846    -4.122025379    0.6139751981
K    0.435834797    -1.5083544868    1.5406040052
H    -3.7651989255    4.4035815523    -2.9018578862
O    3.6333338847    -2.7132201112    -2.9513959606
C    3.6532433324    -1.3055871023    -3.2649485425
C    4.7675178871    -3.2799992929    -3.6170693216
C    5.1312865114    -0.9133954123    -3.1617724119
H    3.2738561671    -1.1594102763    -4.2879833826
H    2.9927714146    -0.804302657    -2.5527789848
C    5.8857247403    -2.2196614791    -3.5283233279
H    5.0079701835    -4.2230540075    -3.118549244
H    4.5073378868    -3.4915875113    -4.6647656758
H    5.3672530003    -0.6056299068    -2.1382899146
H    5.378559142    -0.0816526342    -3.8274836027
H    6.6169732329    -2.4807498759    -2.7577105278
H    6.419224493    -2.1358645542    -4.4795319046
O    -5.2165164236    -2.252856819    -1.5529633533
C    -6.0227647818    -1.0559274788    -1.4092131413
C    -5.9402252197    -3.3870435601    -1.0396794159
C    -7.3604705501    -1.5035419465    -0.8107233821
H    -5.4955767744    -0.3662868893    -0.7436564687
H    -6.1287718755    -0.5853379901    -2.3921900998
C    -6.9835130454    -2.8062417135    -0.0907604433
H    -6.4145487348    -3.9278584101    -1.8715875921
H    -5.224229641    -4.0584662186    -0.5533687779
H    -8.0904158523    -1.705996005    -1.6028890479
H    -7.7778406871    -0.7471640842    -0.1406862682
H    -7.8321392969    -3.4793155192    0.0628696739
H    -6.5272114593    -2.5854435194    0.8800246537
O    2.8126594447    -2.6908195484    1.3025620222
C    3.457688454    -3.8731259278    1.7995367162
C    3.878648159    -1.7854823602    0.9481799099
C    4.6640306891    -4.0903153159    0.8708171463
H    3.7810202914    -3.7019598242    2.8366200763
H    2.7223567698    -4.6810609953    1.7864066312
C    4.9445646933    -2.67571037    0.2903724281
H    3.4397419863    -1.0326242923    0.2914007358
H    4.2639789469    -1.3119126176    1.8639034514
H    4.4137366572    -4.7947317243    0.0701006539
H    5.5178259471    -4.500036484    1.4175885293
H    4.8127933201    -2.6745184247    -0.7932561472
H    5.9557036966    -2.3229953312    0.5129580372

C Cl H N O P 0
cc-PVTZ
****
K 0
Def2TZVP
****
!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).


