! Def2-TZVP
! Elements References
! -------- ----------
! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence
! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005).
!
****
H 0
S 3 1.00
34.0613410 0.60251978E-02
5.1235746 0.45021094E-01
1.1646626 0.20189726
S 1 1.00
0.32723041 1.0000000
S 1 1.00
0.10307241 1.0000000
P 1 1.00
0.8000000 1.0000000
****
He 0
S 3 1.00
98.078321616 0.75803064967E-02
14.764404247 0.54848620937E-01
3.3185831473 0.22074382186
S 1 1.00
0.87413869551 1.0000000
S 1 1.00
0.24459897208 1.0000000
P 1 1.00
1.0000000 1.0000000
****
Li 0
S 6 1.00
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
S 2 1.00
2.9724674216 0.23792456411
1.2639852314 0.30765411924
S 1 1.00
0.51427489953 1.0000000
S 1 1.00
0.77030885901E-01 1.0000000
S 1 1.00
0.28938896433E-01 1.0000000
P 1 1.00
0.4000000 1.0000000
P 1 1.00
0.0600000 1.0000000
P 1 1.00
3.3270000 1.0000000
****
Be 0
S 6 1.00
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
S 2 1.00
2.1542044819 0.44695408857
0.93363744400 0.20866985771
S 1 1.00
0.18791432989 1.0000000
S 1 1.00
0.74648267947E-01 1.0000000
S 1 1.00
0.32650484598E-01 1.0000000
P 2 1.00
0.71695694366 -0.16877854032
0.19541932860 -0.51403419628
P 1 1.00
3.6316917145 1.0000000
P 1 1.00
0.60515465890E-01 1.0000000
D 1 1.00
0.1800000 1.0000000
****
B 0
S 6 1.00
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
S 2 1.00
3.9318559059 0.41818777978
1.6595599712 0.22325473798
S 1 1.00
0.35762965239 1.0000000
S 1 1.00
0.14246277496 1.0000000
S 1 1.00
0.60560594768E-01 1.0000000
P 4 1.00
22.453875803 0.50265575179E-02
5.1045058330 0.32801738965E-01
1.4986081344 0.13151230768
0.50927831315 0.33197167769
P 1 1.00
0.18147077798 1.0000000
P 1 1.00
0.64621893904E-01 1.0000000
D 1 1.00
0.66100000 1.0000000
D 1 1.00
0.19900000 1.0000000
F 1 1.00
0.49000000 1.0000000
****
C 0
S 6 1.00
13575.3496820 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
S 2 1.00
6.2067138508 0.41440263448
2.5764896527 0.23744968655
S 1 1.00
0.57696339419 1.0000000
S 1 1.00
0.22972831358 1.0000000
S 1 1.00
0.95164440028E-01 1.0000000
P 4 1.00
34.697232244 0.53333657805E-02
7.9582622826 0.35864109092E-01
2.3780826883 0.14215873329
0.81433208183 0.34270471845
P 1 1.00
0.28887547253 1.0000000
P 1 1.00
0.10056823671 1.0000000
D 1 1.00
1.09700000 1.0000000
D 1 1.00
0.31800000 1.0000000
F 1 1.00
0.76100000 1.0000000
****
N 0
S 6 1.00
19730.8006470 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
S 2 1.00
8.9791477428 0.40623896148
3.6863002370 0.24338217176
S 1 1.00
0.84660076805 1.0000000
S 1 1.00
0.33647133771 1.0000000
S 1 1.00
0.13647653675 1.0000000
P 4 1.00
49.200380510 0.55552416751E-02
11.346790537 0.38052379723E-01
3.4273972411 0.14953671029
1.1785525134 0.34949305230
P 1 1.00
0.41642204972 1.0000000
P 1 1.00
0.14260826011 1.0000000
D 1 1.00
1.65400000 1.0000000
D 1 1.00
0.46900000 1.0000000
F 1 1.00
1.09300000 1.0000000
****
O 0
S 6 1.00
27032.3826310 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
S 2 1.00
12.260860728 0.39768730901
4.9987076005 0.24627849430
S 1 1.00
1.1703108158 1.0000000
S 1 1.00
0.46474740994 1.0000000
S 1 1.00
0.18504536357 1.0000000
P 4 1.00
63.274954801 0.60685103418E-02
14.627049379 0.41912575824E-01
4.4501223456 0.16153841088
1.5275799647 0.35706951311
P 1 1.00
0.52935117943 1.0000000
P 1 1.00
0.17478421270 1.0000000
D 1 1.00
2.31400000 1.0000000
D 1 1.00
0.64500000 1.0000000
F 1 1.00
1.42800000 1.0000000
****
F 0
S 6 1.00
35479.1004410 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
S 2 1.00
16.039678111 0.39422966880
6.5038186740 0.24998238551
S 1 1.00
1.5440477509 1.0000000
S 1 1.00
0.61223452862 1.0000000
S 1 1.00
0.24027979698 1.0000000
P 4 1.00
80.233900483 0.63685999134E-02
18.594010743 0.44303143530E-01
5.6867902653 0.16867248708
1.9511006294 0.36166346255
P 1 1.00
0.66970211298 1.0000000
P 1 1.00
0.21651300410 1.0000000
D 1 1.00
3.10700000 1.0000000
D 1 1.00
0.85500000 1.0000000
F 1 1.00
1.91700000 1.0000000
****
Ne 0
S 6 1.00
45069.4640220 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
S 2 1.00
20.315870490 0.39631959951
8.2021942646 0.25582811251
S 1 1.00
1.9681276278 1.0000000
S 1 1.00
0.77904756001 1.0000000
S 1 1.00
0.30229502043 1.0000000
P 4 1.00
99.782996032 0.65569234163E-02
23.176124101 0.45888009138E-01
7.1163945872 0.17331287812
2.4418711435 0.36475267512
P 1 1.00
0.83389605766 1.0000000
P 1 1.00
0.26607311301 1.0000000
D 1 1.00
4.01400000 1.0000000
D 1 1.00
1.09600000 1.0000000
F 1 1.00
2.54400000 1.0000000
****
Na 0
S 7 1.00
26041.1099270 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
S 3 1.00
53.769410179 0.19527731872E-01
16.308243025 0.92648010794E-01
2.3730384125 -0.39938670172
S 2 1.00
0.95730772603 1.6428595391
0.40806460959 0.55692596966
S 1 1.00
0.49967582329E-01 1.0000000
S 1 1.00
0.19268616250E-01 1.0000000
P 5 1.00
138.07979989 0.57951891929E-02
32.232700393 0.41620846251E-01
9.9816075360 0.16281916885
3.4822033928 0.36011784647
1.2299134620 0.44858979889
P 1 1.00
0.41743959423 1.0000000
P 1 1.00
0.0300000 1.0000000
P 1 1.00
0.0910000 1.0000000
D 1 1.00
2.6090000 1.0000000
D 1 1.00
0.4300000 1.0000000
D 1 1.00
0.1000000 1.0000000
****
Mg 0
S 7 1.00
31438.3495550 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
S 3 1.00
64.876913004 0.19180889307E-01
19.725520777 0.90913704392E-01
2.8951804339 -0.39563756125
S 2 1.00
1.1960454710 1.6827603373
0.54329451156 0.52141091954
S 1 1.00
0.10099104092 1.0000000
S 1 1.00
0.36865728085E-01 1.0000000
P 5 1.00
179.87189612 0.53799549018E-02
42.120069376 0.39318014098E-01
13.120503032 0.15740129476
4.6257503609 0.35919094128
1.6695211016 0.45533379310
P 1 1.00
0.58551012105 1.0000000
P 1 1.00
0.18914796195 1.0000000
P 1 1.00
0.53768755187E-01 1.0000000
D 1 1.00
3.4440000 1.0000000
D 1 1.00
0.2900000 1.0000000
D 1 1.00
0.0700000 1.0000000
****
Al 0
S 7 1.00
37792.5507720 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
S 3 1.00
75.208026598 0.19250560190E-01
23.031408972 0.87906743952E-01
3.6348797649 -0.34246704535
S 2 1.00
1.6065049957 1.5106266058
0.76103394581 0.58071016470
S 1 1.00
0.16556708849 1.0000000
S 1 1.00
0.60041577113E-01 1.0000000
P 5 1.00
452.52303192 0.23110812466E-02
107.08195049 0.18568641823E-01
34.131021255 0.87216237035E-01
12.587037428 0.26902101523
4.9811919704 0.52128324272
P 1 1.00
2.0070350900 1.0000000
P 1 1.00
0.80083714374 1.0000000
P 1 1.00
0.20178927472 1.0000000
P 1 1.00
0.57895550392E-01 1.0000000
D 2 1.00
1.57000000 0.20000000
0.333000000 1.00000000
D 1 1.00
0.111000000 1.0000000
F 1 1.00
0.244000000 1.0000000
****
Si 0
S 7 1.00
44773.3580780 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
S 3 1.00
86.533886111 0.21300063007E-01
26.624606846 0.94676139318E-01
4.4953057159 -0.32616264859
S 2 1.00
2.1035045710 1.3980803850
1.0106094922 0.63865786699
S 1 1.00
0.23701751489 1.0000000
S 1 1.00
0.85703405362E-01 1.0000000
P 5 1.00
394.47503628 0.26285693959E-02
93.137683104 0.20556257749E-01
29.519608742 0.92070262801E-01
10.781663791 0.25565889739
4.1626574778 0.42111707185
P 1 1.00
1.6247972989 1.0000000
P 1 1.00
0.54306660493 1.0000000
P 1 1.00
0.20582073956 1.0000000
P 1 1.00
0.70053487306E-01 1.0000000
D 2 1.00
2.30300000 0.20000000
0.476000000 1.00000000
D 1 1.00
0.160000000 1.0000000
F 1 1.00
0.336000000 1.0000000
****
P 0
S 7 1.00
52426.9992330 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
S 3 1.00
99.013837620 0.21895679958E-01
30.550439817 0.95650470295E-01
5.4537087661 -0.29454270186
S 2 1.00
2.6503362563 1.3294381200
1.2726688867 0.66109396473
S 1 1.00
0.31645005203 1.0000000
S 1 1.00
0.11417466938 1.0000000
P 5 1.00
472.27219248 0.25710623052E-02
111.58882756 0.20250297999E-01
35.445936418 0.91580716787E-01
12.990776875 0.25749454014
5.0486221658 0.42862899758
P 1 1.00
1.9934049566 1.0000000
P 1 1.00
0.66527284430 1.0000000
P 1 1.00
0.25516832128 1.0000000
P 1 1.00
0.90357762251E-01 1.0000000
D 2 1.00
3.12000000 0.20000000
0.648000000 1.00000000
D 1 1.00
0.218000000 1.0000000
F 1 1.00
0.452000000 1.0000000
****
S 0
S 7 1.00
60700.9281040 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
S 3 1.00
112.57463010 0.21670040240E-01
34.795554217 0.93602301760E-01
6.5115556215 -0.26068001422
S 2 1.00
3.2399032261 1.2842089435
1.5477160881 0.66036416584
S 1 1.00
0.40541030112 1.0000000
S 1 1.00
0.14550651059 1.0000000
P 5 1.00
564.36716027 0.24796796317E-02
133.42624379 0.19677930250E-01
42.468271189 0.89980008258E-01
15.616527580 0.25705880575
6.1093988469 0.43515167292
P 1 1.00
2.4404160198 1.0000000
P 1 1.00
0.83882201296 1.0000000
P 1 1.00
0.31288746900 1.0000000
P 1 1.00
0.10770109004 1.0000000
D 2 1.00
3.75600000 0.20000000
0.812000000 1.00000000
D 1 1.00
0.273000000 1.0000000
F 1 1.00
0.557000000 1.0000000
****
Cl 0
S 7 1.00
69507.9909450 0.54314897497E-03
10426.1568800 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
S 3 1.00
127.10527185 0.25182166603E-01
39.339582961 0.10786112456
7.6740679989 -0.27408821574
S 2 1.00
3.8745627630 1.3213875014
1.8385832573 0.68636955368
S 1 1.00
0.50229057542 1.0000000
S 1 1.00
0.17962723420 1.0000000
P 5 1.00
666.50423284 0.23632663836E-02
157.64241690 0.18879300374E-01
50.262520978 0.87206341273E-01
18.536078105 0.25285612970
7.2940532777 0.43507154820
P 1 1.00
2.9433248995 1.0000000
P 1 1.00
1.0404970818 1.0000000
P 1 1.00
0.38456415080 1.0000000
P 1 1.00
0.13069642732 1.0000000
D 2 1.00
4.61000000 0.20000000
1.01100000 1.00000000
D 1 1.00
0.339000000 1.0000000
F 1 1.00
0.706000000 1.0000000
****
Ar 0
S 7 1.00
79111.4229980 0.51029325002E-03
11864.7460090 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
S 3 1.00
142.55358000 0.26387407001E-01
44.163688009 0.11226433999
8.9524995000 -0.26178922001
S 2 1.00
4.5546920941 1.3002484998
2.1444079001 0.67197237009
S 1 1.00
0.60708777004 1.0000000
S 1 1.00
0.21651431999 1.0000000
P 5 1.00
776.77541998 0.22028005003E-02
183.80107018 0.17694180008E-01
58.694003175 0.82431293717E-01
21.701591695 0.24207278863
8.5821489635 0.42263558251
P 1 1.00
3.4922679161 1.0000000
P 1 1.00
1.2637426998 1.0000000
P 1 1.00
0.46607870005 1.0000000
P 1 1.00
0.15766003000 1.0000000
D 2 1.00
5.55100000 0.20000000
1.23500000 1.00000000
D 1 1.00
0.412000000 1.0000000
F 1 1.00
0.890000000 1.0000000
****
K 0
S 8 1.00
153976.1832500 0.23662636107E-03
23082.4976720 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
S 4 1.00
172.87693567 -0.24200960936E-01
53.058649063 -0.11553095040
7.9212753964 0.57455545175
3.2108880472 0.57023185107
S 2 1.00
4.5662070895 -0.22615763466
0.70209907282 0.75528392045
S 1 1.00
0.28258942635 1.0000000
S 1 1.00
0.35805824617E-01 1.0000000
S 1 1.00
0.15819213245E-01 1.0000000
P 6 1.00
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
P 3 1.00
11.757337492 -0.25777289217E-01
1.5139617411 0.57359428604
0.58328591795 1.0798320002
P 1 1.00
0.21570478076 1.0000000
P 1 1.00
0.0417370 1.0000000
D 1 1.00
0.9300000 1.0000000
D 1 1.00
0.1800000 1.0000000
D 1 1.00
0.0540000 1.0000000
****
Ca 0
S 8 1.00
172517.3268500 0.23317502546E-03
25861.5192750 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
S 4 1.00
191.20074660 -0.24419759759E-01
58.840299883 -0.11547027448
8.9642540845 0.56356636717
3.6856960541 0.56709682704
S 2 1.00
5.2464289726 -0.22825334325
0.84862621528 0.72625219172
S 1 1.00
0.36743300538 1.0000000
S 1 1.00
0.66821582613E-01 1.0000000
S 1 1.00
0.26759730445E-01 1.0000000
P 6 1.00
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
P 3 1.00
13.494163120 -0.26495021951E-01
1.8139259790 0.55088108210
0.71981826006 1.0280616620
P 1 1.00
0.27629576992 1.0000000
P 1 1.00
0.0749790 1.0000000
P 1 1.00
0.0269270 1.0000000
D 2 1.00
5.4979093879 0.73770011433E-01
1.3177128032 0.26052853169
D 1 1.00
0.32188682649 1.0000000
D 1 1.00
0.70528614919E-01 1.0000000
****
Sc 0
S 8 1.00
191612.9187400 0.23076475942E-03
28723.8503630 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
S 4 1.00
211.34393234 -0.24527991462E-01
65.128920139 -0.11570158142
10.034311535 0.55995283317
4.1596884597 0.56087765073
S 2 1.00
6.0009041613 -0.22840494325
0.98255784150 0.71948970378
S 1 1.00
0.42483192773 1.0000000
S 1 1.00
0.77185462096E-01 1.0000000
S 1 1.00
0.30147219702E-01 1.0000000
P 6 1.00
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
P 3 1.00
15.565737135 -0.27129423974E-01
2.1121544865 0.55109256629
0.84184709021 1.0090635806
P 1 1.00
0.32297542652 1.0000000
P 1 1.00
0.0897480 1.0000000
D 4 1.00
30.989390993 0.11902837431E-01
8.6905465069 0.67655856850E-01
2.9520256337 0.21332539722
1.0761910745 0.38391075578
D 1 1.00
0.38338915095 1.0000000
D 1 1.00
0.12534686113 1.0000000
D 1 1.00
0.0410000 1.0000000
F 1 1.00
0.3450000 1.0000000
****
Ti 0
S 8 1.00
211575.6902500 0.23318151011E-03
31714.9450580 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
S 4 1.00
232.72624607 -0.24920140738E-01
71.791209711 -0.11746490087
11.158534615 0.56503342318
4.6548135416 0.56211101812
S 2 1.00
6.8034629174 -0.23011425503
1.1201076403 0.72103186735
S 1 1.00
0.48080118839 1.0000000
S 1 1.00
0.85157274977E-01 1.0000000
S 1 1.00
0.32657477046E-01 1.0000000
P 6 1.00
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
P 3 1.00
17.796803704 -0.27878639615E-01
2.4272698680 0.55672914668
0.96823445537 1.0055447350
P 1 1.00
0.37056694165 1.0000000
P 1 1.00
0.1015610 1.0000000
D 4 1.00
37.713384723 0.11513835092E-01
10.692931184 0.67246343996E-01
3.6728446990 0.21484207775
1.3588590303 0.38890892779
D 1 1.00
0.49213295253 1.0000000
D 1 1.00
0.16330520653 1.0000000
D 1 1.00
0.0540000 1.0000000
F 1 1.00
0.5620000 1.0000000
****
V 0
S 8 1.00
232340.6505800 0.23072410092E-03
34828.8411700 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
S 4 1.00
255.24014968 -0.24458116338E-01
78.804646961 -0.11527205366
12.340598946 0.55174749453
5.1742019219 0.54504528489
S 2 1.00
7.6513894469 -0.22967638286
1.2639759898 0.71683769077
S 1 1.00
0.53861761721 1.0000000
S 1 1.00
0.92719296124E-01 1.0000000
S 1 1.00
0.34998055176E-01 1.0000000
P 6 1.00
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
P 3 1.00
20.175586851 -0.28241489023E-01
2.7605865197 0.55574635619
1.1008900902 0.99319919270
P 1 1.00
0.42013310739 1.0000000
P 1 1.00
0.1112480 1.0000000
D 4 1.00
43.861134864 0.11487174238E-01
12.516021891 0.68247153977E-01
4.3313854957 0.21837784195
1.6138855773 0.39245212296
D 1 1.00
0.58749573961 1.0000000
D 1 1.00
0.19515723011 1.0000000
D 1 1.00
0.0650000 1.0000000
F 1 1.00
0.8310000 1.0000000
****
Cr 0
S 8 1.00
254477.8070400 0.23386945693E-03
38131.7970540 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
S 4 1.00
279.32669173 -0.23450908111E-01
86.274732376 -0.11080370027
13.555756113 0.53028965842
5.6978112751 0.51603516947
S 2 1.00
8.5636582615 -0.38109545675
1.3988296768 1.1991591436
S 1 1.00
0.57288171116 1.0000000
S 1 1.00
0.90096171317E-01 1.0000000
S 1 1.00
0.34125885135E-01 1.0000000
P 6 1.00
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
P 3 1.00
22.890999695 -0.28166026613E-01
3.0855001822 0.56034120148
1.2132329118 0.98119019650
P 1 1.00
0.44931680699 1.0000000
P 1 1.00
0.1206750 1.0000000
D 4 1.00
43.720074476 0.13622964026E-01
12.391242652 0.78935180133E-01
4.2639442006 0.23833840000
1.5525221790 0.39526851122
D 1 1.00
0.53761929485 1.0000000
D 1 1.00
0.16493173074 1.0000000
D 1 1.00
0.0510000 1.0000000
F 1 1.00
1.1470000 1.0000000
****
Mn 0
S 8 1.00
277185.0015300 0.22838385133E-03
41550.7698900 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
S 4 1.00
303.66723163 -0.24589926140E-01
93.881403187 -0.11602608038
14.879421214 0.55112059677
6.2865200745 0.53707560756
S 2 1.00
9.4858591337 -0.22889262695
1.5698706158 0.71196169587
S 1 1.00
0.65903213608 1.0000000
S 1 1.00
0.10686292371 1.0000000
S 1 1.00
0.39267435433E-01 1.0000000
P 6 1.00
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
P 3 1.00
25.357086437 -0.28707174058E-01
3.4830168782 0.55208100712
1.3858800906 0.97226901379
P 1 1.00
0.52555094893 1.0000000
P 1 1.00
0.1276500 1.0000000
D 4 1.00
56.563189119 0.11543245294532D-01
16.278734711 0.70299845987196D-01
5.6964273914 0.22450770821295
2.1411147942 0.39703065434226
D 1 1.00
0.78291801938 1.0000000
D 1 1.00
0.25952311214 1.0000000
D 1 1.00
0.0860000 1.0000000
F 1 1.00
1.3260000 1.0000000
****
Fe 0
S 8 1.00
300784.8463700 0.22806273096E-03
45088.9705570 0.17681788761E-02
10262.5163170 0.91927083490E-02
2905.2897293 0.37355495807E-01
946.11487137 0.12151108426
339.87832894 0.28818881468
131.94425588 0.41126612677
52.111494077 0.21518583573
S 4 1.00
329.48839267 -0.24745216477E-01
101.92332739 -0.11683089050
16.240462745 0.55293621136
6.8840675801 0.53601640182
S 2 1.00
10.470693782 -0.22912708577
1.7360039648 0.71159319984
S 1 1.00
0.72577288979 1.0000000
S 1 1.00
0.11595528203 1.0000000
S 1 1.00
0.41968227746E-01 1.0000000
P 6 1.00
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
P 3 1.00
28.143219756 -0.29041755152E-01
3.8743241412 0.55312260343
1.5410752281 0.96771136842
P 1 1.00
0.58285615250 1.0000000
P 1 1.00
0.1349150 1.0000000
D 4 1.00
61.996675034 0.11971972255E-01
17.873732552 0.73210135410E-01
6.2744782934 0.23103094314
2.3552337175 0.39910706494
D 1 1.00
0.85432239901 1.0000000
D 1 1.00
0.27869254413 1.0000000
D 1 1.00
0.0910000 1.0000000
F 1 1.00
1.5980000 1.0000000
****
Co 0
S 8 1.00
325817.0155300 0.22568462484E-03
48839.6364530 0.17499397533E-02
11114.9373070 0.91003134097E-02
3146.1603642 0.36996256837E-01
1024.4378465 0.12044269621
368.02508816 0.28598731649
142.91229205 0.40908312004
56.482649209 0.21500145739
S 4 1.00
356.40298318 -0.24767059678E-01
110.31165215 -0.11702139134
17.659634834 0.55215522200
7.5059030479 0.53246877060
S 2 1.00
11.501807176 -0.22942470077
1.9081994606 0.71180933514
S 1 1.00
0.79396696891 1.0000000
S 1 1.00
0.12444448829 1.0000000
S 1 1.00
0.44444645379E-01 1.0000000
P 6 1.00
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
P 3 1.00
31.076017584 -0.29438069973E-01
4.2835180697 0.55615568168
1.7022921563 0.96772195064
P 1 1.00
0.64202908602 1.0000000
P 1 1.00
0.1413080 1.0000000
D 4 1.00
68.140745239 0.11983845360E-01
19.685241019 0.73688540475E-01
6.9322128825 0.23085496779
2.6025125694 0.39281059225
D 1 1.00
0.94016837302 1.0000000
D 1 1.00
0.30381457794 1.0000000
D 1 1.00
0.0980000 1.0000000
F 1 1.00
1.9030000 1.0000000
****
Ni 0
S 8 1.00
351535.7293500 0.22529386884E-03
52695.8092830 0.17468616223E-02
11992.4682930 0.90849992136E-02
3394.5776689 0.36940748447E-01
1105.3594585 0.12032819950
397.14677769 0.28596715057
154.27542974 0.40983020196
61.018723780 0.21620642851
S 4 1.00
384.45559739 -0.24651279268E-01
119.04879199 -0.11658505277
19.137012223 0.54864126676
8.1526718562 0.52640051122
S 2 1.00
12.579408642 -0.22797884293
2.0870866081 0.70703738215
S 1 1.00
0.86432568555 1.0000000
S 1 1.00
0.13283169217 1.0000000
S 1 1.00
0.46845327726E-01 1.0000000
P 6 1.00
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
P 3 1.00
34.144255211 -0.29677129163E-01
4.7122455921 0.55616824096
1.8709231845 0.96357766460
P 1 1.00
0.70370016267 1.0000000
P 1 1.00
0.1465880 1.0000000
D 4 1.00
74.591603465 0.12077454672E-01
21.590632752 0.74637262154E-01
7.6246142580 0.23236775502
2.8632206762 0.39042651680
D 1 1.00
1.0311063388 1.0000000
D 1 1.00
0.33060760691 1.0000000
D 1 1.00
0.1060000 1.0000000
F 1 1.00
2.1740000 1.0000000
****
Cu 0
S 8 1.00
377518.7992300 0.22811766128E-03
56589.9843110 0.17688035931E-02
12878.7117060 0.91993460227E-02
3645.3752143 0.37411016434E-01
1187.0072945 0.12189873737
426.46421902 0.28983900714
165.70660164 0.41531872174
65.598942707 0.21905799287
S 4 1.00
414.41265811 -0.24682525053E-01
128.32056039 -0.11716827406
20.622089750 0.55301315941
8.7821226045 0.52242718609
S 2 1.00
13.741372006 -0.22736061821
2.2431246833 0.71761210873
S 1 1.00
0.89370549079 1.0000000
S 1 1.00
0.10836699534 1.0000000
S 1 1.00
0.38806178058E-01 1.0000000
P 6 1.00
2034.7596692 0.23524822298E-02
481.90468106 0.19134070751E-01
154.67482963 0.90171105278E-01
57.740576969 0.26063284735
23.099052811 0.42093485770
9.3882478591 0.24344615121
P 3 1.00
37.596171210 -0.28991094530E-01
5.1240690810 0.54919083831
2.0119996085 0.93793330488
P 1 1.00
0.73860686002 1.0000000
P 1 1.00
0.1550650 1.0000000
D 4 1.00
74.129460637 0.14363216676E-01
21.359842587 0.86628177096E-01
7.4995240537 0.25631430541
2.7601394169 0.40374062368
D 1 1.00
0.95362061236 1.0000000
D 1 1.00
0.28420862520 1.0000000
D 1 1.00
0.0850000 1.0000000
F 1 1.00
2.2330000 1.0000000
****
Zn 0
S 8 1.00
405924.3102800 0.22442017483E-03
60846.9557350 0.17402086626E-02
13847.3430920 0.90513339565E-02
3919.6158551 0.36817341445E-01
1276.3594167 0.12004850256
458.67254435 0.28576057621
178.28725246 0.41087462062
70.612192837 0.21816962456
S 4 1.00
443.88077950 -0.24934274984E-01
137.55875267 -0.11817955766
22.268083479 0.55367318468
9.5217310606 0.52628934936
S 2 1.00
14.874114065 -0.22929955254
2.4647517612 0.71135484742
S 1 1.00
1.0113272238 1.0000000
S 1 1.00
0.14919852089 1.0000000
S 1 1.00
0.51441872981E-01 1.0000000
P 6 1.00
2205.3508534 0.23356240448E-02
522.35300699 0.19031022634E-01
167.73055542 0.89955758675E-01
62.670045373 0.26113248631
25.109749456 0.42348448173
10.225142681 0.24618926885
P 3 1.00
40.713442521 -0.30029667592E-01
5.6247090696 0.55575254864
2.2279949116 0.95581013442
P 1 1.00
0.83354741691 1.0000000
P 1 1.00
0.1624550 1.0000000
P 1 1.00
0.0477690 1.0000000
D 4 1.00
88.554315311 0.12728170015E-01
25.721525557 0.79394499843E-01
9.1278367624 0.24491506805
3.4312364064 0.40390526479
D 1 1.00
1.2308920645 1.0000000
D 1 1.00
0.39031845112 1.0000000
D 1 1.00
0.1240000 1.0000000
F 1 1.00
2.6140000 1.0000000
****
Ga 0
S 8 1.00
435548.6625400 0.23646329650E-03
65289.5890310 0.18335271776E-02
14858.7842560 0.95371863081E-02
4205.9734729 0.38803412468E-01
1369.6416431 0.12661604848
492.30348905 0.30175310292
191.41923233 0.43543934218
75.840558665 0.23282363780
S 4 1.00
474.30810613 -0.26743707958E-01
147.10297560 -0.12654657542
23.982599435 0.58840346839
10.298230094 0.56324271589
S 2 1.00
16.050381430 -0.24516439508
2.6988468784 0.74578049593
S 1 1.00
1.1428588736 1.0000000
S 1 1.00
0.20217652251 1.0000000
S 1 1.00
0.71980152032E-01 1.0000000
P 6 1.00
2432.0171070 0.22434065928E-02
576.12049582 0.18342265336E-01
185.11584354 0.87279697167E-01
69.246572556 0.25684868351
27.818107777 0.42398378107
11.420229938 0.25701340043
P 3 1.00
42.819661530 -0.19326519119E-01
6.3885901000 0.31571386917
2.6698993326 0.57617792822
P 1 1.00
1.0781783834 1.0000000
P 1 1.00
0.22796559371 1.0000000
P 1 1.00
0.62836234833E-01 1.0000000
D 5 1.00
103.92331829 0.11464613652E-01
30.371094389 0.73625747383E-01
10.872078097 0.23505107382
4.1549137954 0.40318563513
1.5345659145 0.40824748152
D 1 1.00
0.51114263830 1.0000000
D 1 1.00
0.30622000 1.0000000
D 1 1.00
0.11391309 1.0000000
F 1 1.00
0.30996095 1.0000000
****
Ge 0
S 8 1.00
466115.0059200 0.22487264660E-03
69875.4207620 0.17435426729E-02
15903.2767160 0.90691482206E-02
4501.8233453 0.36906174685E-01
1466.0570924 0.12050167907
527.07841728 0.28748641703
205.00395074 0.41622321885
81.251596065 0.22397845695
S 4 1.00
505.74661282 -0.25184609291E-01
156.96593744 -0.11898929721
25.761448176 0.54930135870
11.106654687 0.52939309129
S 2 1.00
17.272059104 -0.22854595728
2.9438289048 0.68377930317
S 1 1.00
1.2839164916 1.0000000
S 1 1.00
0.25873337445 1.0000000
S 1 1.00
0.93524913177E-01 1.0000000
P 6 1.00
2633.9346241 0.22143925310E-02
624.00161628 0.18140899141E-01
200.58528404 0.86632184922E-01
75.097081525 0.25649020592
30.214388474 0.42658611262
12.440087567 0.26200527313
P 3 1.00
45.981316002 -0.20321767678E-01
6.9945654416 0.32013744527
2.9686001327 0.59051014555
P 1 1.00
1.2320988495 1.0000000
P 1 1.00
0.28981614974 1.0000000
P 1 1.00
0.85564606447E-01 1.0000000
D 5 1.00
119.44887581 0.10586544521E-01
35.062915293 0.69601280945E-01
12.636924529 0.22807035287
4.8888672922 0.40301067220
1.8453195392 0.41304847015
D 1 1.00
0.63571158892 1.0000000
D 1 1.00
0.35492132 1.0000000
D 1 1.00
0.13155709 1.0000000
F 1 1.00
0.36210645 1.0000000
****
As 0
S 8 1.00
498032.4215800 0.22740196900E-03
74656.8687430 0.17632816413E-02
16990.9600040 0.91728040381E-02
4809.6200321 0.37337829344E-01
1566.2887055 0.12199536117
563.21360499 0.29137475324
219.11179978 0.42326351479
86.866061030 0.22921464278
S 4 1.00
538.19512479 -0.25254197297E-01
167.14850224 -0.11915461115
27.605517159 0.54628495980
11.947858521 0.53001520976
S 2 1.00
18.538023133 -0.23479188136
3.2018985739 0.69167053428
S 1 1.00
1.4356522077 1.0000000
S 1 1.00
0.31837805200 1.0000000
S 1 1.00
0.11622632186 1.0000000
P 6 1.00
2678.9421546 0.23318955287E-02
634.61765840 0.19042149977E-01
203.93967606 0.90229744913E-01
76.323890369 0.26169037693
30.664124943 0.41857168155
12.505056732 0.23447830190
P 4 1.00
49.256229549 -0.21235539870E-01
7.7274891466 0.30470206668
3.5410493476 0.52888373107
1.6985585501 0.37272250955
P 1 1.00
0.76848071044 1.0000000
P 1 1.00
0.30050823260 1.0000000
P 1 1.00
0.98190639437E-01 1.0000000
D 5 1.00
135.33289305 0.99291144106E-02
39.860212744 0.66568843496E-01
14.446428359 0.22275768307
5.6432900356 0.40309224382
2.1668188623 0.41671667946
D 1 1.00
0.76514970569 1.0000000
D 1 1.00
0.42434653 1.0000000
D 1 1.00
0.16331527 1.0000000
F 1 1.00
0.43271941 1.0000000
****
Se 0
S 8 1.00
531071.6669600 0.24108973168E-03
79603.0441170 0.18696431441E-02
18115.8442400 0.97271616536E-02
5127.8923194 0.39604793031E-01
1669.9130839 0.12948855136
600.57534527 0.30959437289
233.70021247 0.45115769216
92.672443932 0.24579189033
S 4 1.00
571.57513675 -0.26895707881E-01
177.63686375 -0.12670989353
29.517767052 0.57699001719
12.824399795 0.56369075408
S 2 1.00
19.848235841 -0.25132415534
3.4744018486 0.72905416980
S 1 1.00
1.5988910849 1.0000000
S 1 1.00
0.38333469387 1.0000000
S 1 1.00
0.14049742459 1.0000000
P 6 1.00
2815.3500566 0.25569026854E-02
666.92558298 0.20874026901E-01
214.34213188 0.98772096250E-01
80.246687942 0.28471821221
32.251081288 0.45003584934
13.106432562 0.24416091055
P 4 1.00
53.366108516 -0.21558456273E-01
8.1827777195 0.32662310638
3.6239945672 0.57740499319
1.6341591401 0.34301320826
P 1 1.00
0.58418320228 1.0000000
P 1 1.00
0.23966269279 1.0000000
P 1 1.00
0.88785134803E-01 1.0000000
D 5 1.00
151.82910279 0.93970276988E-02
44.839992523 0.64086503991E-01
16.328999510 0.21834238004
6.4305057612 0.40314789649
2.5048025169 0.41966491490
D 1 1.00
0.90271148434 1.0000000
D 1 1.00
0.47683613 1.0000000
D 1 1.00
0.18535160 1.0000000
F 1 1.00
0.48866905 1.0000000
****
Br 0
S 8 1.00
565073.2525600 0.23660314690E-03
84701.7231790 0.18348332508E-02
19276.2719000 0.95465849860E-02
5456.4284576 0.38877142153E-01
1776.9503500 0.12718314231
639.19398276 0.30437662191
248.78823961 0.44490940497
98.678305494 0.24381643058
S 4 1.00
606.07824568 -0.26527158709E-01
188.45598484 -0.12484584809
31.497144506 0.56468683559
13.736008320 0.55555268564
S 2 1.00
21.203212766 -0.24940920493
3.7616420178 0.71213119743
S 1 1.00
1.7735933962 1.0000000
S 1 1.00
0.45197413664 1.0000000
S 1 1.00
0.16613377099 1.0000000
P 6 1.00
3019.6955723 0.24971049798E-02
715.35481126 0.20419267596E-01
229.98328751 0.96897148309E-01
86.167844615 0.28053901252
34.667870802 0.44606390473
14.113870307 0.24410073923
P 4 1.00
57.085653082 -0.21855950710E-01
8.8193845840 0.32707075320
3.9340302872 0.57855229520
1.7998830384 0.33570987698
P 1 1.00
0.66899410512 1.0000000
P 1 1.00
0.27136238231 1.0000000
P 1 1.00
0.10083790243 1.0000000
D 5 1.00
168.85370257 0.89663981988E-02
49.977949919 0.62062059316E-01
18.274913338 0.21474732384
7.2455694631 0.40335336746
2.8562315025 0.42208813080
D 1 1.00
1.0459621144 1.0000000
D 1 1.00
0.56865655 1.0000000
D 1 1.00
0.22031490 1.0000000
F 1 1.00
0.57083312 1.0000000
****
Kr 0
S 8 1.00
600250.9757500 0.23740610399E-03
89976.6507810 0.18410240539E-02
20476.8142250 0.95795580699E-02
5796.1554078 0.39020650488E-01
1887.5913196 0.12772645628
679.11458519 0.30596521300
264.38244511 0.44857474437
104.88368574 0.24722957327
S 4 1.00
641.47370764 -0.26745279805E-01
199.57524820 -0.12571122567
33.545462954 0.56483736390
14.683955144 0.55972765539
S 2 1.00
22.603101860 -0.25298771800
4.0650682991 0.70992159965
S 1 1.00
1.9611027060 1.0000000
S 1 1.00
0.52465147979 1.0000000
S 1 1.00
0.19332399511 1.0000000
P 6 1.00
3232.9589614 0.24885607974E-02
765.96442694 0.20379007428E-01
246.33940810 0.96977188584E-01
92.365283041 0.28199960954
37.199509551 0.45116254358
15.172166534 0.24917131496
P 4 1.00
60.931321698 -0.22173603519E-01
9.4792600646 0.32838462778
4.2564686326 0.58124997120
1.9729313762 0.32863541783
P 1 1.00
0.76337108716 1.0000000
P 1 1.00
0.30943625526 1.0000000
P 1 1.00
0.11569704458 1.0000000
D 5 1.00
186.41760904 0.86120284601E-02
55.274124345 0.60394406304E-01
20.283219120 0.21181331869
8.0884536976 0.40366293413
3.2214033853 0.42402860686
D 1 1.00
1.1952170102 1.0000000
D 1 1.00
0.6480000 1.0000000
D 1 1.00
0.2510000 1.0000000
F 1 1.00
0.6280000 1.0000000
****
! Elements References
! -------- ----------
! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141.
! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569.
! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123.
! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280.
! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360?1366.
!