! Karlsruhe CGTO basis sets of split valence (SV), triple zeta valence (TZV) and 
! quadruple zeta valence (QZV) quality for H-Rn, except Lanthanides are collected
! here. Two sets of polarization functions (partly identical) are provided, as 
! recommendable for different purposes. These bases are termed def2-SV(P), 
! def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP and def2-QZVPP, and are specified 
! in ref. 1. 
! For Rb-Rn they are designed to be used in connection with the ECPs of the 
! Stuttgart/Koeln group (refs. 2-6), which are also provided here. def2-bases 
! are related to basis sets made previously in the Karlsruhe group (refs. 7-10), 
! in many cases they are just slightly modified or even unmodified.
! 
! The central idea behind these basis sets is a balanced decription of compounds 
! (similar errors) all accross the periodic table at each of the three basis set 
! levels. This was assessed by treating a large molecular test set (more than 300 
! compounds) representing (nearly) all elements in their common oxidation states. 
! Recommendations for reasonable combinations of bases and methods due to the 
! results of the tests (for details see ref.1):
! 
!              | 
!              |  Explorative    Qualitative     Quantitative    Reference calc.
!  ------------|------------------------------------------------------------
!              |
!  DFT         |                    def2-SV(P)       def2-TZVP    def2-QZVP
!              |
!  HF          |                    def2-SVP         def2-TZVPP   def2-QZVPP
!              |
!  MP2, CC     |     def2-SVP           def2-TZVPP   def2-QZVPP
!              |
! 
! 
! 
! For Rb-Xe also all-electron basis sets of split valence and triple zeta valence 
! quality are provided (ref.13). For some transition metals different basis sets 
! for different electron configurations are given, usually for the (d^n)(s^1) 
! and the (d^(n-1))(s^2) state, termed SVPalls1, TZVPPalls1 etc.
! 
! 
! 
! References:
! 
! (1)  F. Weigend and R. Ahlrichs, submitted 06/05.
!      -> all def2-bases
!                          
! (2)  T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg and A. Bergner;
!      Chem. Phys. Lett., 255, 274 (1996).
!      -> ECPs for def2-bases: Rb, Cs
! 
! (3)  M. Kaupp, P. V. Schleyer, H. Stoll, H. Preuss; J. Chem. Phys. 94, 1360 
!      (1991).
!      -> ECPs for def2-bases: Sr, Ba    
! 
! (4)  D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss; 
!      Theor. Chim. Acta 77, 123 (1990).
!      -> ECPs for def2-bases: Y-Cd, Hf-Hg
! 
! (5)  M. Dolg, H. Stoll, A. Savin, H. Preuss; Theor. Chim. Acta 75, 173 (1989).
!      -> ECPs for def2-bases: La        
! 
! (6)  B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
!      -> ECPs for def2-bases: In-Sb, Tl-Bi
! 
! (7)  K. A. Peterson, D. Figgen, E. Goll, H. Stoll; M. Dolg, 
!      J. Chem. Phys 119, 11113 (2003).
!      -> ECPs for def2-bases: Te-Xe, Po-Rn
! 
! (8)  A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys.; 97, 2571 (1992).
!      -> previous work: (old) SVP H-Kr
! 
! (9)  A. Schaefer, C. Huber, R. Ahlrichs, J. Chem. Phys.; 100, 5829 (1994).
!      -> previous work: (old) TZVP H-Kr
! 
! (10) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 97, 
!      119 (1997).
!      -> previous work: (old) SVP, TZVP bases for Rb-At
! 
! (11) F. Weigend, M. Haeser, H. Patzelt, R. Ahlrichs; Chem. Phys. Lett. 294, 
!      143 (1998).
!      -> previous work: (old) TZVPP bases for K-Hg
! 
! (12) F. Weigend, F. Furche, R. Ahlrichs; J. Chem. Phys. 119, 12753 (2003).
!      -> previous work: QZVP/QZVPP bases H-Kr
!      
! (13) R. Ahlrichs, K. May; Phys. Chem. Chem. Phys. 2, 943(2000).
!      -> all-electron bases Rb-Xe 

{

keys= { turbomole= }

data= {

H:def2-TZVP
{
   3  s
  34.061341000      0.60251978000E-02
  5.1235746000      0.45021094000E-01
  1.1646626000      0.20189726000
   1  s
 0.32723041000       1.0000000000
   1  s
 0.10307241000       1.0000000000
   1  p
 0.80000000000       1.0000000000
}

He:def2-TZVP
{
   3  s
  98.078321616      0.75803064967E-02
  14.764404247      0.54848620937E-01
  3.3185831473      0.22074382186
   1  s
 0.87413869551       1.0000000000
   1  s
 0.24459897208       1.0000000000
   1  p
  1.0000000000       1.0000000000
}

Li:def2-TZVP
{
   6  s
  6269.2628010      0.20540968826E-03
  940.31612431      0.15916554089E-02
  214.22107528      0.82869829707E-02
  60.759840184      0.33856374249E-01
  19.915152032      0.11103225876
  7.3171509797      0.27449383329
   2  s
  2.9724674216      0.23792456411
  1.2639852314      0.30765411924
   1  s
 0.51427489953       1.0000000000
   1  s
 0.77030885901E-01   1.0000000000
   1  s
 0.28938896433E-01   1.0000000000
   1  p
 0.40000000000       1.0000000000
   1  p
 0.60000000000E-01   1.0000000000
   1  p
  3.3270000000       1.0000000000
}

Be:def2-TZVP
{
   6  s
  4700.2365626      0.23584389316E-03
  704.82845622      0.18243791019E-02
  160.43110478      0.93966148224E-02
  45.425347336      0.36908924159E-01
  14.798334125      0.10897561281
  5.3512452537      0.21694284551
   2  s
  2.1542044819      0.44695408857
 0.93363744400      0.20866985771
   1  s
 0.18791432989       1.0000000000
   1  s
 0.74648267947E-01   1.0000000000
   1  s
 0.32650484598E-01   1.0000000000
   1  p
  3.6316917145     -0.29033998305E-01
   2  p
 0.71695694366     -0.16877854032
 0.19541932860     -0.51403419628
   1  p
 0.60515465890E-01   1.0000000000
   1  d
 0.18000000000       0.0000000000
}

B:def2-TZVP
{
   6  s
  8564.8660687      0.22837198155E-03
  1284.1516263      0.17682576447E-02
  292.27871604      0.91407080516E-02
  82.775469176      0.36342638989E-01
  27.017939269      0.11063458441
  9.8149619660      0.23367344321
   2  s
  3.9318559059      0.41818777978
  1.6595599712      0.22325473798
   1  s
 0.35762965239       1.0000000000
   1  s
 0.14246277496       1.0000000000
   1  s
 0.60560594768E-01   1.0000000000
   4  p
  22.453875803      0.50265575179E-02
  5.1045058330      0.32801738965E-01
  1.4986081344      0.13151230768
 0.50927831315      0.33197167769
   1  p
 0.18147077798      0.47314319570
   1  p
 0.64621893904E-01  0.25802783943
   1  d
 0.66100000000       1.0000000000
   1  d
 0.19900000000       1.0000000000
   1  f
 0.49000000000       1.0000000000
}

C:def2-TZVP
{
   6  s
  13575.349682      0.22245814352E-03
  2035.2333680      0.17232738252E-02
  463.22562359      0.89255715314E-02
  131.20019598      0.35727984502E-01
  42.853015891      0.11076259931
  15.584185766      0.24295627626
   2  s
  6.2067138508      0.41440263448
  2.5764896527      0.23744968655
   1  s
 0.57696339419       1.0000000000
   1  s
 0.22972831358       1.0000000000
   1  s
 0.95164440028E-01   1.0000000000
   4  p
  34.697232244      0.53333657805E-02
  7.9582622826      0.35864109092E-01
  2.3780826883      0.14215873329
 0.81433208183      0.34270471845
   1  p
 0.28887547253      0.46445822433
   1  p
 0.10056823671      0.24955789874
   1  d
  1.0970000000       1.0000000000
   1  d
 0.31800000000       1.0000000000
   1  f
 0.76100000000       1.0000000000
}

N:def2-TZVP
{
   6  s
  19730.800647      0.21887984991E-03
  2957.8958745      0.16960708803E-02
  673.22133595      0.87954603538E-02
  190.68249494      0.35359382605E-01
  62.295441898      0.11095789217
  22.654161182      0.24982972552
   2  s
  8.9791477428      0.40623896148
  3.6863002370      0.24338217176
   1  s
 0.84660076805       1.0000000000
   1  s
 0.33647133771       1.0000000000
   1  s
 0.13647653675       1.0000000000
   4  p
  49.200380510      0.55552416751E-02
  11.346790537      0.38052379723E-01
  3.4273972411      0.14953671029
  1.1785525134      0.34949305230
   1  p
 0.41642204972      0.45843153697
   1  p
 0.14260826011      0.24428771672
   1  d
  1.6540000000       1.0000000000
   1  d
 0.46900000000       1.0000000000
   1  f
  1.0930000000       1.0000000000
}

O:def2-TZVP
{
   6  s
  27032.382631      0.21726302465E-03
  4052.3871392      0.16838662199E-02
  922.32722710      0.87395616265E-02
  261.24070989      0.35239968808E-01
  85.354641351      0.11153519115
  31.035035245      0.25588953961
   2  s
  12.260860728      0.39768730901
  4.9987076005      0.24627849430
   1  s
  1.1703108158       1.0000000000
   1  s
 0.46474740994       1.0000000000
   1  s
 0.18504536357       1.0000000000
   4  p
  63.274954801      0.60685103418E-02
  14.627049379      0.41912575824E-01
  4.4501223456      0.16153841088
  1.5275799647      0.35706951311
   1  p
 0.52935117943      0.44794207502
   1  p
 0.17478421270      0.24446069663
   1  d
  2.3140000000       1.0000000000
   1  d
 0.64500000000       1.0000000000
   1  f
  1.4280000000       1.0000000000
}

F:def2-TZVP
{
   6  s
  35479.100441      0.21545014888E-03
  5318.4728983      0.16700686527E-02
  1210.4810975      0.86733211476E-02
  342.85518140      0.35049933175E-01
  112.01943181      0.11165320133
  40.714740248      0.25988506647
   2  s
  16.039678111      0.39422966880
  6.5038186740      0.24998238551
   1  s
  1.5440477509       1.0000000000
   1  s
 0.61223452862       1.0000000000
   1  s
 0.24027979698       1.0000000000
   4  p
  80.233900483      0.63685999134E-02
  18.594010743      0.44303143530E-01
  5.6867902653      0.16867248708
  1.9511006294      0.36166346255
   1  p
 0.66970211298      0.44202901491
   1  p
 0.21651300410      0.24319875730
   1  d
  3.1070000000       1.0000000000
   1  d
 0.85500000000       1.0000000000
   1  f
  1.9170000000       1.0000000000
}

Ne:def2-TZVP
{
   6  s
  45069.464022      0.21687155182E-03
  6755.9768656      0.16812736757E-02
  1537.6502864      0.87356062782E-02
  435.51697667      0.35361266922E-01
  142.28655638      0.11321521454
  51.692153804      0.26654653104
   2  s
  20.315870490      0.39631959951
  8.2021942646      0.25582811251
   1  s
  1.9681276278       1.0000000000
   1  s
 0.77904756001       1.0000000000
   1  s
 0.30229502043       1.0000000000
   4  p
  99.782996032      0.65569234163E-02
  23.176124101      0.45888009138E-01
  7.1163945872      0.17331287812
  2.4418711435      0.36475267512
   1  p
 0.83389605766      0.43831075171
   1  p
 0.26607311301      0.24160029835
   1  d
  4.0140000000       1.0000000000
   1  d
  1.0960000000       1.0000000000
   1  f
  2.5440000000       1.0000000000
}

Na:def2-TZVP
{
   7  s
  26041.109927      0.61806342811E-03
  3906.1268548      0.47748604414E-02
  888.97454993      0.24471684829E-01
  251.45497961      0.94755394977E-01
  81.650143512      0.26867496920
  28.904158401      0.47925475440
  10.625782932      0.33248591469
   3  s
  53.769410179      0.19527731872E-01
  16.308243025      0.92648010794E-01
  2.3730384125     -0.39938670172
   2  s
 0.95730772603       1.6428595391
 0.40806460959      0.55692596966
   1  s
 0.49967582329E-01   1.0000000000
   1  s
 0.19268616250E-01   1.0000000000
   5  p
  138.07979989      0.57951891929E-02
  32.232700393      0.41620846251E-01
  9.9816075360      0.16281916885
  3.4822033928      0.36011784647
  1.2299134620      0.44858979889
   1  p
 0.41743959423      0.23040759559
   1  p
 0.30000000000E-01   1.0000000000
   1  p
 0.91000000000E-01   1.0000000000
   1  d
  2.6090000000       1.0000000000
   1  d
 0.43000000000       0.0000000000
   1  d
 0.10000000000       0.0000000000
}

Mg:def2-TZVP
{
   7  s
  31438.349555      0.60912311326E-03
  4715.5153354      0.47066196465E-02
  1073.1629247      0.24135820657E-01
  303.57238768      0.93628959834E-01
  98.626251042      0.26646742093
  34.943808417      0.47890929917
  12.859785199      0.33698490286
   3  s
  64.876913004      0.19180889307E-01
  19.725520777      0.90913704392E-01
  2.8951804339     -0.39563756125
   2  s
  1.1960454710       1.6827603373
 0.54329451156      0.52141091954
   1  s
 0.10099104092       1.0000000000
   1  s
 0.36865728085E-01   1.0000000000
   5  p
  179.87189612      0.53799549018E-02
  42.120069376      0.39318014098E-01
  13.120503032      0.15740129476
  4.6257503609      0.35919094128
  1.6695211016      0.45533379310
   1  p
 0.58551012105      0.21986432910
   1  p
 0.18914796195       1.0000000000
   1  p
 0.53768755187E-01   1.0000000000
   1  d
  3.4440000000       1.0000000000
   1  d
 0.29000000000       1.0000000000
   1  d
 0.70000000000E-01   1.0000000000
}

Al:def2-TZVP
{
   7  s
  37792.550772      0.57047888709E-03
  5668.0682165      0.44093016538E-02
  1289.8582841      0.22630967411E-01
  364.86596028      0.88025644295E-01
  118.57631515      0.25223701612
  42.024867605      0.45960547169
  15.499501629      0.33277886014
   3  s
  75.208026598      0.19250560190E-01
  23.031408972      0.87906743952E-01
  3.6348797649     -0.34246704535
   2  s
  1.6065049957       1.5106266058
 0.76103394581      0.58071016470
   1  s
 0.16556708849       1.0000000000
   1  s
 0.60041577113E-01   1.0000000000
   5  p
  452.52303192      0.23110812466E-02
  107.08195049      0.18568641823E-01
  34.131021255      0.87216237035E-01
  12.587037428      0.26902101523
  4.9811919704      0.52128324272
   1  p
  2.0070350900      0.60271687494
   1  p
 0.80083714374       1.0000000000
   1  p
 0.20178927472       1.0000000000
   1  p
 0.57895550392E-01   1.0000000000
   2  d
  1.5700000000      0.20000000000
 0.33300000000       1.0000000000
   1  d
 0.11100000000       1.0000000000
   1  f
 0.24400000000       1.0000000000
}

Si:def2-TZVP
{
   7  s
  44773.358078      0.55914765868E-03
  6717.1992104      0.43206040189E-02
  1528.8960325      0.22187096460E-01
  432.54746585      0.86489249116E-01
  140.61505226      0.24939889716
  49.857636724      0.46017197366
  18.434974885      0.34250236575
   3  s
  86.533886111      0.21300063007E-01
  26.624606846      0.94676139318E-01
  4.4953057159     -0.32616264859
   2  s
  2.1035045710       1.3980803850
  1.0106094922      0.63865786699
   1  s
 0.23701751489       1.0000000000
   1  s
 0.85703405362E-01   1.0000000000
   5  p
  394.47503628      0.26285693959E-02
  93.137683104      0.20556257749E-01
  29.519608742      0.92070262801E-01
  10.781663791      0.25565889739
  4.1626574778      0.42111707185
   1  p
  1.6247972989      0.34401746318
   1  p
 0.54306660493       1.0000000000
   1  p
 0.20582073956       1.0000000000
   1  p
 0.70053487306E-01   1.0000000000
   2  d
  2.3030000000      0.20000000000
 0.47600000000       1.0000000000
   1  d
 0.16000000000       1.0000000000
   1  f
 0.33600000000       1.0000000000
}

P:def2-TZVP
{
   7  s
  52426.999233      0.55207164100E-03
  7863.2660552      0.42678595308E-02
  1789.5227333      0.21931529186E-01
  506.27300165      0.85667168373E-01
  164.60698546      0.24840686605
  58.391918722      0.46336753971
  21.643663201      0.35350558156
   3  s
  99.013837620      0.21895679958E-01
  30.550439817      0.95650470295E-01
  5.4537087661     -0.29454270186
   2  s
  2.6503362563       1.3294381200
  1.2726688867      0.66109396473
   1  s
 0.31645005203       1.0000000000
   1  s
 0.11417466938       1.0000000000
   5  p
  472.27219248      0.25710623052E-02
  111.58882756      0.20250297999E-01
  35.445936418      0.91580716787E-01
  12.990776875      0.25749454014
  5.0486221658      0.42862899758
   1  p
  1.9934049566      0.34359817849
   1  p
 0.66527284430       1.0000000000
   1  p
 0.25516832128       1.0000000000
   1  p
 0.90357762251E-01   1.0000000000
   2  d
  3.1200000000      0.20000000000
 0.64800000000       1.0000000000
   1  d
 0.21800000000       1.0000000000
   1  f
 0.45200000000       1.0000000000
}

S:def2-TZVP
{
   7  s
  60700.928104      0.54695944225E-03
  9102.6106854      0.42297224557E-02
  2071.4166009      0.21747824159E-01
  586.02476821      0.85100053589E-01
  190.55395021      0.24799128459
  67.630384260      0.46703640406
  25.127306905      0.36434587550
   3  s
  112.57463010      0.21670040240E-01
  34.795554217      0.93602301760E-01
  6.5115556215     -0.26068001422
   2  s
  3.2399032261       1.2842089435
  1.5477160881      0.66036416584
   1  s
 0.40541030112       1.0000000000
   1  s
 0.14550651059       1.0000000000
   5  p
  564.36716027      0.24796796317E-02
  133.42624379      0.19677930250E-01
  42.468271189      0.89980008258E-01
  15.616527580      0.25705880575
  6.1093988469      0.43515167292
   1  p
  2.4404160198      0.34883240595
   1  p
 0.83882201296       1.0000000000
   1  p
 0.31288746900       1.0000000000
   1  p
 0.10770109004       1.0000000000
   2  d
  3.7560000000      0.20000000000
 0.81200000000       1.0000000000
   1  d
 0.27300000000       1.0000000000
   1  f
 0.55700000000       1.0000000000
}

Cl:def2-TZVP
{
   7  s
  69507.990945      0.54314897497E-03
  10426.156880      0.41990463961E-02
  2373.2334061      0.21592141679E-01
  671.56420071      0.84598850094E-01
  218.41999790      0.24757249724
  77.572249714      0.47016930228
  28.888815277      0.37436370716
   3  s
  127.10527185      0.25182166603E-01
  39.339582961      0.10786112456
  7.6740679989     -0.27408821574
   2  s
  3.8745627630       1.3213875014
  1.8385832573      0.68636955368
   1  s
 0.50229057542       1.0000000000
   1  s
 0.17962723420       1.0000000000
   5  p
  666.50423284      0.23632663836E-02
  157.64241690      0.18879300374E-01
  50.262520978      0.87206341273E-01
  18.536078105      0.25285612970
  7.2940532777      0.43507154820
   1  p
  2.9433248995      0.35026513165
   1  p
  1.0404970818       1.0000000000
   1  p
 0.38456415080       1.0000000000
   1  p
 0.13069642732       1.0000000000
   2  d
  4.6100000000      0.20000000000
  1.0110000000       1.0000000000
   1  d
 0.33900000000       1.0000000000
   1  f
 0.70600000000       1.0000000000
}

Ar:def2-TZVP
{
   7  s
  79111.422998      0.51029325002E-03
  11864.746009      0.39463036981E-02
  2700.1642973      0.20307073910E-01
  763.95943485      0.79691825214E-01
  248.45150561      0.23420623836
  88.283581000      0.44833849481
  32.948607069      0.36408167400
   3  s
  142.55358000      0.26387407001E-01
  44.163688009      0.11226433999
  8.9524995000     -0.26178922001
   2  s
  4.5546920941       1.3002484998
  2.1444079001      0.67197237009
   1  s
 0.60708777004       1.0000000000
   1  s
 0.21651431999       1.0000000000
   5  p
  776.77541998      0.22028005003E-02
  183.80107018      0.17694180008E-01
  58.694003175      0.82431293717E-01
  21.701591695      0.24207278863
  8.5821489635      0.42263558251
   1  p
  3.4922679161      0.34151806086
   1  p
  1.2637426998       1.0000000000
   1  p
 0.46607870005       1.0000000000
   1  p
 0.15766003000       1.0000000000
   2  d
  5.5510000000      0.20000000000
  1.2350000000       1.0000000000
   1  d
 0.41200000000       1.0000000000
   1  f
 0.89000000000       1.0000000000
}

K:def2-TZVP
{
   8  s
  153976.18325      0.23662636107E-03
  23082.497672      0.18342929137E-02
  5253.2344745      0.95310527769E-02
  1486.9550133      0.38638406980E-01
  484.06333726      0.12480768502
  173.56653980      0.29278861009
  67.116381464      0.40633425860
  26.339502054      0.20077215860
   4  s
  172.87693567     -0.24200960936E-01
  53.058649063     -0.11553095040
  7.9212753964      0.57455545175
  3.2108880472      0.57023185107
   2  s
  4.5662070895     -0.22615763466
 0.70209907282      0.75528392045
   1  s
 0.28258942635       1.0000000000
   1  s
 0.35805824617E-01   1.0000000000
   1  s
 0.15819213245E-01   1.0000000000
   6  p
  728.18449873      0.26150689792E-02
  172.13265061      0.20673630835E-01
  54.829847075      0.93205603870E-01
  20.166266494      0.25436518210
  7.8610728806      0.39131132810
  3.1105213132      0.22481345943
   3  p
  11.757337492     -0.25777289217E-01
  1.5139617411      0.57359428604
 0.58328591795       1.0798320002
   1  p
 0.21570478076       1.0000000000
   1  p
 0.41737000000E-01   1.0000000000
   1  d
 0.93000000000       1.0000000000
   1  d
 0.18000000000       1.0000000000
   1  d
 0.54000000000E-01   1.0000000000
}

Ca:def2-TZVP
{
   8  s
  172517.32685      0.23317502546E-03
  25861.519275      0.18076521980E-02
  5885.6618668      0.93943844255E-02
  1665.9730031      0.38108409009E-01
  542.36718148      0.12331203853
  194.57803492      0.29004470954
  75.303597636      0.40587151157
  29.574062589      0.20398410743
   4  s
  191.20074660     -0.24419759759E-01
  58.840299883     -0.11547027448
  8.9642540845      0.56356636717
  3.6856960541      0.56709682704
   2  s
  5.2464289726     -0.22825334325
 0.84862621528      0.72625219172
   1  s
 0.36743300538       1.0000000000
   1  s
 0.66821582613E-01   1.0000000000
   1  s
 0.26759730445E-01   1.0000000000
   6  p
  836.97262058      0.25258346092E-02
  197.93040142      0.20076506686E-01
  63.135558054      0.91302987366E-01
  23.282687170      0.25247029915
  9.1176444932      0.39426326344
  3.6336120139      0.23011559492
   3  p
  13.494163120     -0.26495021951E-01
  1.8139259790      0.55088108210
 0.71981826006       1.0280616620
   1  p
 0.27629576992       1.0000000000
   1  p
 0.74979000000E-01   1.0000000000
   1  p
 0.26927000000E-01   1.0000000000
   2  d
  5.4979093879      0.73770011433E-01
  1.3177128032      0.26052853169
   1  d
 0.32188682649      0.45233836380
   1  d
 0.70528614919E-01   1.0000000000
}

Sc:def2-TZVP
{
   8  s
  191612.91874      0.23076475942E-03
  28723.850363      0.17890329946E-02
  6537.0116490      0.92990401140E-02
  1850.3097171      0.37739438011E-01
  602.38855156      0.12227148359
  216.17324766      0.28814821470
  83.712517880      0.40517543099
  32.908707189      0.20566019623
   4  s
  211.34393234     -0.24527991462E-01
  65.128920139     -0.11570158142
  10.034311535      0.55995283317
  4.1596884597      0.56087765073
   2  s
  6.0009041613     -0.22840494325
 0.98255784150      0.71948970378
   1  s
 0.42483192773       1.0000000000
   1  s
 0.77185462096E-01   1.0000000000
   1  s
 0.30147219702E-01   1.0000000000
   6  p
  947.34122823      0.24737208744E-02
  224.09699732      0.19742967060E-01
  71.560334882      0.90357147549E-01
  26.444824490      0.25201602503
  10.393798285      0.39675535929
  4.1606304559      0.23208624517
   3  p
  15.565737135     -0.27129423974E-01
  2.1121544865      0.55109256629
 0.84184709021       1.0090635806
   1  p
 0.32297542652       1.0000000000
   1  p
 0.89748000000E-01   1.0000000000
   4  d
  30.989390993      0.11902837431E-01
  8.6905465069      0.67655856850E-01
  2.9520256337      0.21332539722
  1.0761910745      0.38391075578
   1  d
 0.38338915095      0.43354716259
   1  d
 0.12534686113      0.24509263822
   1  d
 0.41000000000E-01   0.0000000000
   1  f
 0.34500000000       1.0000000000
}

Ti:def2-TZVP
{
   8  s
  211575.69025      0.23318151011E-03
  31714.945058      0.18079690851E-02
  7217.5476543      0.93984311352E-02
  2042.9394247      0.38156853618E-01
  665.12896208      0.12374757197
  238.74942264      0.29208551143
  92.508691001      0.41226800855
  36.403919209      0.21090534061
   4  s
  232.72624607     -0.24920140738E-01
  71.791209711     -0.11746490087
  11.158534615      0.56503342318
  4.6548135416      0.56211101812
   2  s
  6.8034629174     -0.23011425503
  1.1201076403      0.72103186735
   1  s
 0.48080118839       1.0000000000
   1  s
 0.85157274977E-01   1.0000000000
   1  s
 0.32657477046E-01   1.0000000000
   6  p
  1063.1474732      0.24690839320E-02
  251.56507061      0.19773345523E-01
  80.408554854      0.90987976672E-01
  29.768193269      0.25559900413
  11.736830556      0.40489386764
  4.7142375230      0.23693402558
   3  p
  17.796803704     -0.27878639615E-01
  2.4272698680      0.55672914668
 0.96823445537       1.0055447350
   1  p
 0.37056694165       1.0000000000
   1  p
 0.10156100000       1.0000000000
   4  d
  37.713384723      0.11513835092E-01
  10.692931184      0.67246343996E-01
  3.6728446990      0.21484207775
  1.3588590303      0.38890892779
   1  d
 0.49213295253      0.43040835243
   1  d
 0.16330520653      0.23253305465
   1  d
 0.54000000000E-01   0.0000000000
   1  f
 0.56200000000       1.0000000000
}

V:def2-TZVP
{
   8  s
  232340.65058      0.23072410092E-03
  34828.841170      0.17888178962E-02
  7926.5448691      0.92992490131E-02
  2243.7733046      0.37761463347E-01
  730.59322944      0.12255909662
  262.32219631      0.28963508811
  101.70403805      0.41004702955
  40.064784617      0.21113610858
   4  s
  255.24014968     -0.24458116338E-01
  78.804646961     -0.11527205366
  12.340598946      0.55174749453
  5.1742019219      0.54504528489
   2  s
  7.6513894469     -0.22967638286
  1.2639759898      0.71683769077
   1  s
 0.53861761721       1.0000000000
   1  s
 0.92719296124E-01   1.0000000000
   1  s
 0.34998055176E-01   1.0000000000
   6  p
  1184.2369151      0.24449826729E-02
  280.23075192      0.19643454466E-01
  89.643627137      0.90796949190E-01
  33.242411253      0.25650768222
  13.144514452      0.40815393750
  5.2948534140      0.23860378268
   3  p
  20.175586851     -0.28241489023E-01
  2.7605865197      0.55574635619
  1.1008900902      0.99319919270
   1  p
 0.42013310739       1.0000000000
   1  p
 0.11124800000       1.0000000000
   4  d
  43.861134864      0.11487174238E-01
  12.516021891      0.68247153977E-01
  4.3313854957      0.21837784195
  1.6138855773      0.39245212296
   1  d
 0.58749573961      0.42634466786
   1  d
 0.19515723011      0.22646562601
   1  d
 0.65000000000E-01   0.0000000000
   1  f
 0.83100000000       1.0000000000
}

Cr:def2-TZVP
{
   8  s
  254477.80704      0.23386945693E-03
  38131.797054      0.18142601800E-02
  8675.2930607      0.94363925721E-02
  2455.0099848      0.38343639367E-01
  799.16217787      0.12459194837
  286.90021489      0.29489696029
  111.25413232      0.41846149607
  43.864152636      0.21633763420
   4  s
  279.32669173     -0.23450908111E-01
  86.274732376     -0.11080370027
  13.555756113      0.53028965842
  5.6978112751      0.51603516947
   2  s
  8.5636582615     -0.38109545675
  1.3988296768       1.1991591436
   1  s
 0.57288171116       1.0000000000
   1  s
 0.90096171317E-01   1.0000000000
   1  s
 0.34125885135E-01   1.0000000000
   6  p
  1306.4398864      0.24277326185E-02
  309.25311441      0.19544041017E-01
  98.996273963      0.90651794553E-01
  36.756916451      0.25699279154
  14.566657077      0.40935504891
  5.8739937432      0.23729388849
   3  p
  22.890999695     -0.28166026613E-01
  3.0855001822      0.56034120148
  1.2132329118      0.98119019650
   1  p
 0.44931680699       1.0000000000
   1  p
 0.12067500000       1.0000000000
   4  d
  43.720074476      0.13622964026E-01
  12.391242652      0.78935180133E-01
  4.2639442006      0.23833840000
  1.5525221790      0.39526851122
   1  d
 0.53761929485      0.41061717056
   1  d
 0.16493173074      0.24440410795
   1  d
 0.51000000000E-01   0.0000000000
   1  f
  1.1470000000       1.0000000000
}

Mn:def2-TZVP
{
   8  s
  277185.00153      0.22838385133E-03
  41550.769890      0.17707650375E-02
  9455.9700152      0.92077209994E-02
  2676.5206482      0.37415971825E-01
  871.46687530      0.12164861426
  312.98306420      0.28824392499
  121.44454051      0.41041600847
  47.922598829      0.21372375145
   4  s
  303.66723163     -0.24589926140E-01
  93.881403187     -0.11602608038
  14.879421214      0.55112059677
  6.2865200745      0.53707560756
   2  s
  9.4858591337     -0.22889262695
  1.5698706158      0.71196169587
   1  s
 0.65903213608       1.0000000000
   1  s
 0.10686292371       1.0000000000
   1  s
 0.39267435433E-01   1.0000000000
   6  p
  1444.7978182      0.23994136455E-02
  342.06551197      0.19369286864E-01
  109.58400891      0.90236108988E-01
  40.747988173      0.25745467851
  16.188626566      0.41272351958
  6.5484505964      0.24087700007
   3  p
  25.357086437     -0.28707174058E-01
  3.4830168782      0.55208100712
  1.3858800906      0.97226901379
   1  p
 0.52555094893       1.0000000000
   1  p
 0.12765000000       1.0000000000
   4  d
  56.563189119      0.11543245295E-01
  16.278734711      0.70299845987E-01
  5.6964273914      0.22450770821
  2.1411147942      0.39703065434
   1  d
 0.78291801938      0.41941039165
   1  d
 0.25952311214      0.21887261673
   1  d
 0.86000000000E-01   0.0000000000
   1  f
  1.3260000000       1.0000000000
}

Fe:def2-TZVP
{
   8  s
  300784.84637      0.22806273096E-03
  45088.970557      0.17681788761E-02
  10262.516317      0.91927083490E-02
  2905.2897293      0.37355495807E-01
  946.11487137      0.12151108426
  339.87832894      0.28818881468
  131.94425588      0.41126612677
  52.111494077      0.21518583573
   4  s
  329.48839267     -0.24745216477E-01
  101.92332739     -0.11683089050
  16.240462745      0.55293621136
  6.8840675801      0.53601640182
   2  s
  10.470693782     -0.22912708577
  1.7360039648      0.71159319984
   1  s
 0.72577288979       1.0000000000
   1  s
 0.11595528203       1.0000000000
   1  s
 0.41968227746E-01   1.0000000000
   6  p
  1585.3959970      0.23793960179E-02
  375.38006499      0.19253154755E-01
  120.31816501      0.90021836536E-01
  44.788749031      0.25798172356
  17.829278584      0.41492649744
  7.2247153786      0.24207474784
   3  p
  28.143219756     -0.29041755152E-01
  3.8743241412      0.55312260343
  1.5410752281      0.96771136842
   1  p
 0.58285615250       1.0000000000
   1  p
 0.13491500000       1.0000000000
   4  d
  61.996675034      0.11971972255E-01
  17.873732552      0.73210135410E-01
  6.2744782934      0.23103094314
  2.3552337175      0.39910706494
   1  d
 0.85432239901      0.41391589765
   1  d
 0.27869254413      0.21909269782
   1  d
 0.91000000000E-01   0.0000000000
   1  f
  1.5980000000       1.0000000000
}

Co:def2-TZVP
{
   8  s
  325817.01553      0.22568462484E-03
  48839.636453      0.17499397533E-02
  11114.937307      0.91003134097E-02
  3146.1603642      0.36996256837E-01
  1024.4378465      0.12044269621
  368.02508816      0.28598731649
  142.91229205      0.40908312004
  56.482649209      0.21500145739
   4  s
  356.40298318     -0.24767059678E-01
  110.31165215     -0.11702139134
  17.659634834      0.55215522200
  7.5059030479      0.53246877060
   2  s
  11.501807176     -0.22942470077
  1.9081994606      0.71180933514
   1  s
 0.79396696891       1.0000000000
   1  s
 0.12444448829       1.0000000000
   1  s
 0.44444645379E-01   1.0000000000
   6  p
  1731.1369144      0.23905767685E-02
  409.91750438      0.19382999967E-01
  131.45648578      0.90905448509E-01
  48.987439714      0.26146681577
  19.537078992      0.42157264570
  7.9287281634      0.24571813557
   3  p
  31.076017584     -0.29438069973E-01
  4.2835180697      0.55615568168
  1.7022921563      0.96772195064
   1  p
 0.64202908602       1.0000000000
   1  p
 0.14130800000       1.0000000000
   4  d
  68.140745239      0.11983845360E-01
  19.685241019      0.73688540475E-01
  6.9322128825      0.23085496779
  2.6025125694      0.39281059225
   1  d
 0.94016837302      0.40203412228
   1  d
 0.30381457794      0.21415606743
   1  d
 0.98000000000E-01   0.0000000000
   1  f
  1.9030000000       1.0000000000
}

Ni:def2-TZVP
{
   8  s
  351535.72935      0.22529386884E-03
  52695.809283      0.17468616223E-02
  11992.468293      0.90849992136E-02
  3394.5776689      0.36940748447E-01
  1105.3594585      0.12032819950
  397.14677769      0.28596715057
  154.27542974      0.40983020196
  61.018723780      0.21620642851
   4  s
  384.45559739     -0.24651279268E-01
  119.04879199     -0.11658505277
  19.137012223      0.54864126676
  8.1526718562      0.52640051122
   2  s
  12.579408642     -0.22797884293
  2.0870866081      0.70703738215
   1  s
 0.86432568555       1.0000000000
   1  s
 0.13283169217       1.0000000000
   1  s
 0.46845327726E-01   1.0000000000
   6  p
  1883.0907486      0.23748258443E-02
  445.95155320      0.19289457172E-01
  143.08430815      0.90718211507E-01
  53.372920722      0.26181414117
  21.321919357      0.42309149832
  8.6643561994      0.24641686015
   3  p
  34.144255211     -0.29677129163E-01
  4.7122455921      0.55616824096
  1.8709231845      0.96357766460
   1  p
 0.70370016267       1.0000000000
   1  p
 0.14658800000       1.0000000000
   4  d
  74.591603465      0.12077454672E-01
  21.590632752      0.74637262154E-01
  7.6246142580      0.23236775502
  2.8632206762      0.39042651680
   1  d
  1.0311063388      0.39509498921
   1  d
 0.33060760691      0.21138769167
   1  d
 0.10600000000       0.0000000000
   1  f
  2.1740000000       1.0000000000
}

Cu:def2-TZVP
{
   8  s
  377518.79923      0.22811766128E-03
  56589.984311      0.17688035931E-02
  12878.711706      0.91993460227E-02
  3645.3752143      0.37411016434E-01
  1187.0072945      0.12189873737
  426.46421902      0.28983900714
  165.70660164      0.41531872174
  65.598942707      0.21905799287
   4  s
  414.41265811     -0.24682525053E-01
  128.32056039     -0.11716827406
  20.622089750      0.55301315941
  8.7821226045      0.52242718609
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Zn:def2-TZVP
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   1  d
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Ga:def2-TZVP
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   1  s
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   6  p
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   1  p
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   1  p
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   1  d
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   1  d
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Ge:def2-TZVP
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   4  s
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   1  s
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   6  p
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   3  p
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   1  p
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   1  p
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   5  d
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   1  d
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   1  d
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   1  f
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As:def2-TZVP
{
   8  s
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   4  s
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   6  p
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   4  p
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   1  p
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   1  p
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   1  p
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   1  d
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   1  f
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Se:def2-TZVP
{
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   4  s
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   1  s
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   6  p
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   4  p
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   1  p
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   1  p
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   1  p
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   5  d
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   1  d
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   1  d
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   1  d
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   1  f
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Br:def2-TZVP
{
   8  s
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   4  s
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   2  s
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   1  s
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   1  s
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   6  p
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   4  p
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   1  p
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   1  p
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   1  p
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   5  d
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   1  d
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   1  d
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   1  d
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   1  f
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Kr:def2-TZVP
{
   8  s
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   4  s
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   2  s
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   1  s
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   1  s
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   6  p
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   4  p
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   1  p
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   1  p
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   1  p
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   5  d
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   1  d
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   1  d
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   1  d
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   1  f
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}

}

}

