/usr/share/nwchem/libraries/def2-tzvppd is in nwchem-data 6.6+r27746-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# 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: Dmitrij Rappoport and F. Furche, Property-optimized Gaussian basis sets for molecular response calculations, J. Chem. Phys. 133, 134105 (2010).
#
basis "H_Def2-TZVPPD" SPHERICAL
H S
34.061341000 0.60251978000E-02
5.1235746000 0.45021094000E-01
1.1646626000 0.20189726000
H S
0.32723041000 1.0000000
H S
0.10307241000 1.0000000
H P
1.4070000000 1.0000000
H P
0.38800000000 1.0000000
H P
0.95774129632E-01 1.0000000
H D
1.0570000000 1.0000000
end
basis "He_Def2-TZVPPD" SPHERICAL
He S
98.078321616 0.75803064967E-02
14.764404247 0.54848620937E-01
3.3185831473 0.22074382186
He S
0.87413869551 1.0000000
He S
0.24459897208 1.0000000
He P
3.0440000000 1.0000000
He P
0.75800000000 1.0000000
He P
0.19404104917 1.0000000
He D
1.9650000000 1.0000000
end
basis "Li_Def2-TZVPPD" SPHERICAL
Li 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
Li S
2.9724674216 0.23792456411
1.2639852314 0.30765411924
Li S
0.51427489953 1.0000000
Li S
0.77030885901E-01 1.0000000
Li S
0.28938896433E-01 1.0000000
Li P
0.40000000000 1.0000000
Li P
0.60000000000E-01 1.0000000
Li P
3.3270000000 1.0000000
Li P
0.20097234766E-01 1.0000000
Li D
0.13190000000 1.0000000
end
basis "Be_Def2-TZVPPD" SPHERICAL
Be 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
Be S
2.1542044819 0.44695408857
0.93363744400 0.20866985771
Be S
0.18791432989 1.0000000
Be S
0.74648267947E-01 1.0000000
Be S
0.32650484598E-01 1.0000000
Be P
0.71695694366 -0.16877854032
0.19541932860 -0.51403419628
Be P
3.6316917145 1.0000000
Be P
0.60515465890E-01 1.0000000
Be P
0.27726324608E-01 1.0000000
Be D
0.18000000000 1.0000000
end
basis "B_Def2-TZVPPD" SPHERICAL
B 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
B S
3.9318559059 0.41818777978
1.6595599712 0.22325473798
B S
0.35762965239 1.0000000
B S
0.14246277496 1.0000000
B S
0.60560594768E-01 1.0000000
B S
0.31334737069E-01 1.0000000
B P
22.453875803 0.50265575179E-02
5.1045058330 0.32801738965E-01
1.4986081344 0.13151230768
0.50927831315 0.33197167769
B P
0.18147077798 1.0000000
B P
0.64621893904E-01 1.0000000
B D
0.66100000000 1.0000000
B D
0.19900000000 1.0000000
B D
0.59549085820E-01 1.0000000
B F
0.49000000000 1.0000000
end
basis "C_Def2-TZVPPD" SPHERICAL
C S
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
C S
6.2067138508 0.41440263448
2.5764896527 0.23744968655
C S
0.57696339419 1.0000000
C S
0.22972831358 1.0000000
C S
0.95164440028E-01 1.0000000
C S
0.48475401370E-01 1.0000000
C P
34.697232244 0.53333657805E-02
7.9582622826 0.35864109092E-01
2.3780826883 0.14215873329
0.81433208183 0.34270471845
C P
0.28887547253 1.0000000
C P
0.10056823671 1.0000000
C D
1.0970000000 1.0000000
C D
0.31800000000 1.0000000
C D
0.90985336424E-01 1.0000000
C F
0.76100000000 1.0000000
end
basis "N_Def2-TZVPPD" SPHERICAL
N S
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
N S
8.9791477428 0.40623896148
3.6863002370 0.24338217176
N S
0.84660076805 1.0000000
N S
0.33647133771 1.0000000
N S
0.13647653675 1.0000000
N S
0.68441605847E-01 1.0000000
N P
49.200380510 0.55552416751E-02
11.346790537 0.38052379723E-01
3.4273972411 0.14953671029
1.1785525134 0.34949305230
N P
0.41642204972 1.0000000
N P
0.14260826011 1.0000000
N D
1.6540000000 1.0000000
N D
0.46900000000 1.0000000
N D
0.12829642058 1.0000000
N F
1.0930000000 1.0000000
end
basis "O_Def2-TZVPPD" SPHERICAL
O S
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
O S
12.260860728 0.39768730901
4.9987076005 0.24627849430
O S
1.1703108158 1.0000000
O S
0.46474740994 1.0000000
O S
0.18504536357 1.0000000
O S
0.70288026270E-01 1.0000000
O P
63.274954801 0.60685103418E-02
14.627049379 0.41912575824E-01
4.4501223456 0.16153841088
1.5275799647 0.35706951311
O P
0.52935117943 1.0000000
O P
0.17478421270 1.0000000
O P
0.51112745706E-01 1.0000000
O D
2.3140000000 1.0000000
O D
0.64500000000 1.0000000
O D
0.14696477366 1.0000000
O F
1.4280000000 1.0000000
end
basis "F_Def2-TZVPPD" SPHERICAL
F S
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
F S
16.039678111 0.39422966880
6.5038186740 0.24998238551
F S
1.5440477509 1.0000000
F S
0.61223452862 1.0000000
F S
0.24027979698 1.0000000
F S
0.90918446478E-01 1.0000000
F P
80.233900483 0.63685999134E-02
18.594010743 0.44303143530E-01
5.6867902653 0.16867248708
1.9511006294 0.36166346255
F P
0.66970211298 1.0000000
F P
0.21651300410 1.0000000
F P
0.59613282472E-01 1.0000000
F D
3.1070000000 1.0000000
F D
0.85500000000 1.0000000
F D
0.18608388111 1.0000000
F F
1.9170000000 1.0000000
end
basis "Ne_Def2-TZVPPD" SPHERICAL
Ne S
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
Ne S
20.315870490 0.39631959951
8.2021942646 0.25582811251
Ne S
1.9681276278 1.0000000
Ne S
0.77904756001 1.0000000
Ne S
0.30229502043 1.0000000
Ne S
0.11246533684 1.0000000
Ne P
99.782996032 0.65569234163E-02
23.176124101 0.45888009138E-01
7.1163945872 0.17331287812
2.4418711435 0.36475267512
Ne P
0.83389605766 1.0000000
Ne P
0.26607311301 1.0000000
Ne P
0.71067552401E-01 1.0000000
Ne D
4.0140000000 1.0000000
Ne D
1.0960000000 1.0000000
Ne D
0.23044808390 1.0000000
Ne F
2.5440000000 1.0000000
end
basis "Na_Def2-TZVPPD" SPHERICAL
Na S
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
Na S
53.769410179 0.19527731872E-01
16.308243025 0.92648010794E-01
2.3730384125 -0.39938670172
Na S
0.95730772603 1.6428595391
0.40806460959 0.55692596966
Na S
0.49967582329E-01 1.0000000
Na S
0.19268616250E-01 1.0000000
Na P
138.07979989 0.57951891929E-02
32.232700393 0.41620846251E-01
9.9816075360 0.16281916885
3.4822033928 0.36011784647
1.2299134620 0.44858979889
Na P
0.41743959423 1.0000000
Na P
0.30000000000E-01 1.0000000
Na P
0.91000000000E-01 1.0000000
Na P
0.11082810218E-01 1.0000000
Na D
2.6090000000 1.0000000
Na D
0.43000000000 1.0000000
Na D
0.10000000000 1.0000000
end
basis "Mg_Def2-TZVPPD" SPHERICAL
Mg S
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
Mg S
64.876913004 0.19180889307E-01
19.725520777 0.90913704392E-01
2.8951804339 -0.39563756125
Mg S
1.1960454710 1.6827603373
0.54329451156 0.52141091954
Mg S
0.10099104092 1.0000000
Mg S
0.36865728085E-01 1.0000000
Mg P
179.87189612 0.53799549018E-02
42.120069376 0.39318014098E-01
13.120503032 0.15740129476
4.6257503609 0.35919094128
1.6695211016 0.45533379310
Mg P
0.58551012105 1.0000000
Mg P
0.18914796195 1.0000000
Mg P
0.53768755187E-01 1.0000000
Mg P
0.24576992970E-01 1.0000000
Mg D
3.4440000000 1.0000000
Mg D
0.29000000000 1.0000000
Mg D
0.70000000000E-01 1.0000000
end
basis "Al_Def2-TZVPPD" SPHERICAL
Al S
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
Al S
75.208026598 0.19250560190E-01
23.031408972 0.87906743952E-01
3.6348797649 -0.34246704535
Al S
1.6065049957 1.5106266058
0.76103394581 0.58071016470
Al S
0.16556708849 1.0000000
Al S
0.60041577113E-01 1.0000000
Al S
0.28536651434E-01 1.0000000
Al P
452.52303192 0.23110812466E-02
107.08195049 0.18568641823E-01
34.131021255 0.87216237035E-01
12.587037428 0.26902101523
4.9811919704 0.52128324272
Al P
2.0070350900 1.0000000
Al P
0.80083714374 1.0000000
Al P
0.20178927472 1.0000000
Al P
0.57895550392E-01 1.0000000
Al D
1.5700000000 1.0000000
Al D
0.33300000000 1.0000000
Al D
0.11100000000 1.0000000
Al D
0.41068707243E-01 1.0000000
Al F
0.24400000000 1.0000000
end
basis "Si_Def2-TZVPPD" SPHERICAL
Si S
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
Si S
86.533886111 0.21300063007E-01
26.624606846 0.94676139318E-01
4.4953057159 -0.32616264859
Si S
2.1035045710 1.3980803850
1.0106094922 0.63865786699
Si S
0.23701751489 1.0000000
Si S
0.85703405362E-01 1.0000000
Si S
0.37000771280E-01 1.0000000
Si P
394.47503628 0.26285693959E-02
93.137683104 0.20556257749E-01
29.519608742 0.92070262801E-01
10.781663791 0.25565889739
4.1626574778 0.42111707185
Si P
1.6247972989 1.0000000
Si P
0.54306660493 1.0000000
Si P
0.20582073956 1.0000000
Si P
0.70053487306E-01 1.0000000
Si D
2.3030000000 1.0000000
Si D
0.47600000000 1.0000000
Si D
0.16000000000 1.0000000
Si D
0.55036090333E-01 1.0000000
Si F
0.33600000000 1.0000000
end
basis "P_Def2-TZVPPD" SPHERICAL
P S
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
P S
99.013837620 0.21895679958E-01
30.550439817 0.95650470295E-01
5.4537087661 -0.29454270186
P S
2.6503362563 1.3294381200
1.2726688867 0.66109396473
P S
0.31645005203 1.0000000
P S
0.11417466938 1.0000000
P S
0.48831315225E-01 1.0000000
P P
472.27219248 0.25710623052E-02
111.58882756 0.20250297999E-01
35.445936418 0.91580716787E-01
12.990776875 0.25749454014
5.0486221658 0.42862899758
P P
1.9934049566 1.0000000
P P
0.66527284430 1.0000000
P P
0.25516832128 1.0000000
P P
0.90357762251E-01 1.0000000
P D
3.1200000000 1.0000000
P D
0.64800000000 1.0000000
P D
0.21800000000 1.0000000
P D
0.73569545334E-01 1.0000000
P F
0.45200000000 1.0000000
end
basis "S_Def2-TZVPPD" SPHERICAL
S S
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 S
112.57463010 0.21670040240E-01
34.795554217 0.93602301760E-01
6.5115556215 -0.26068001422
S S
3.2399032261 1.2842089435
1.5477160881 0.66036416584
S S
0.40541030112 1.0000000
S S
0.14550651059 1.0000000
S S
0.50178839540E-01 1.0000000
S P
564.36716027 0.24796796317E-02
133.42624379 0.19677930250E-01
42.468271189 0.89980008258E-01
15.616527580 0.25705880575
6.1093988469 0.43515167292
S P
2.4404160198 1.0000000
S P
0.83882201296 1.0000000
S P
0.31288746900 1.0000000
S P
0.10770109004 1.0000000
S P
0.30359833649E-01 1.0000000
S D
3.7560000000 1.0000000
S D
0.81200000000 1.0000000
S D
0.27300000000 1.0000000
S D
0.81547024970E-01 1.0000000
S F
0.55700000000 1.0000000
end
basis "Cl_Def2-TZVPPD" SPHERICAL
Cl S
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
Cl S
127.10527185 0.25182166603E-01
39.339582961 0.10786112456
7.6740679989 -0.27408821574
Cl S
3.8745627630 1.3213875014
1.8385832573 0.68636955368
Cl S
0.50229057542 1.0000000
Cl S
0.17962723420 1.0000000
Cl S
0.61133095854E-01 1.0000000
Cl P
666.50423284 0.23632663836E-02
157.64241690 0.18879300374E-01
50.262520978 0.87206341273E-01
18.536078105 0.25285612970
7.2940532777 0.43507154820
Cl P
2.9433248995 1.0000000
Cl P
1.0404970818 1.0000000
Cl P
0.38456415080 1.0000000
Cl P
0.13069642732 1.0000000
Cl P
0.35381580722E-01 1.0000000
Cl D
4.6100000000 1.0000000
Cl D
1.0110000000 1.0000000
Cl D
0.33900000000 1.0000000
Cl D
0.99601358790E-01 1.0000000
Cl F
0.70600000000 1.0000000
end
basis "Ar_Def2-TZVPPD" SPHERICAL
Ar S
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
Ar S
142.55358000 0.26387407001E-01
44.163688009 0.11226433999
8.9524995000 -0.26178922001
Ar S
4.5546920941 1.3002484998
2.1444079001 0.67197237009
Ar S
0.60708777004 1.0000000
Ar S
0.21651431999 1.0000000
Ar S
0.73732186754E-01 1.0000000
Ar P
776.77541998 0.22028005003E-02
183.80107018 0.17694180008E-01
58.694003175 0.82431293717E-01
21.701591695 0.24207278863
8.5821489635 0.42263558251
Ar P
3.4922679161 1.0000000
Ar P
1.2637426998 1.0000000
Ar P
0.46607870005 1.0000000
Ar P
0.15766003000 1.0000000
Ar P
0.41779128551E-01 1.0000000
Ar D
5.5510000000 1.0000000
Ar D
1.2350000000 1.0000000
Ar D
0.41200000000 1.0000000
Ar D
0.12039311859 1.0000000
Ar F
0.89000000000 1.0000000
end
basis "K_Def2-TZVPPD" SPHERICAL
K S
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
K S
172.87693567 -0.24200960936E-01
53.058649063 -0.11553095040
7.9212753964 0.57455545175
3.2108880472 0.57023185107
K S
4.5662070895 -0.22615763466
0.70209907282 0.75528392045
K S
0.28258942635 1.0000000
K S
0.35805824617E-01 1.0000000
K S
0.15819213245E-01 1.0000000
K 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
K P
11.757337492 -0.25777289217E-01
1.5139617411 0.57359428604
0.58328591795 1.0798320002
K P
0.21570478076 1.0000000
K P
0.41737000000E-01 1.0000000
K P
0.15208000000E-01 1.0000000
K D
0.93000000000 1.0000000
K D
0.18000000000 1.0000000
K D
0.54000000000E-01 1.0000000
end
basis "Ca_Def2-TZVPPD" SPHERICAL
Ca S
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
Ca S
191.20074660 -0.24419759759E-01
58.840299883 -0.11547027448
8.9642540845 0.56356636717
3.6856960541 0.56709682704
Ca S
5.2464289726 -0.22825334325
0.84862621528 0.72625219172
Ca S
0.36743300538 1.0000000
Ca S
0.66821582613E-01 1.0000000
Ca S
0.26759730445E-01 1.0000000
Ca 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
Ca P
13.494163120 -0.26495021951E-01
1.8139259790 0.55088108210
0.71981826006 1.0280616620
Ca P
0.27629576992 1.0000000
Ca P
0.74979000000E-01 1.0000000
Ca P
0.26927000000E-01 1.0000000
Ca D
5.4979093879 0.73770011433E-01
1.3177128032 0.26052853169
Ca D
0.32188682649 1.0000000
Ca D
0.70528614919E-01 1.0000000
end
basis "Sc_Def2-TZVPPD" SPHERICAL
Sc S
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
Sc S
211.34393234 -0.24527991462E-01
65.128920139 -0.11570158142
10.034311535 0.55995283317
4.1596884597 0.56087765073
Sc S
6.0009041613 -0.22840494325
0.98255784150 0.71948970378
Sc S
0.42483192773 1.0000000
Sc S
0.77185462096E-01 1.0000000
Sc S
0.30147219702E-01 1.0000000
Sc 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
Sc P
15.565737135 -0.27129423974E-01
2.1121544865 0.55109256629
0.84184709021 1.0090635806
Sc P
0.32297542652 1.0000000
Sc P
0.12390000000 1.0000000
Sc P
0.47530000000E-01 1.0000000
Sc P
0.22452578888E-01 1.0000000
Sc D
30.989390993 0.11902837431E-01
8.6905465069 0.67655856850E-01
2.9520256337 0.21332539722
1.0761910745 0.38391075578
Sc D
0.38338915095 1.0000000
Sc D
0.12534686113 1.0000000
Sc D
0.41000000000E-01 1.0000000
Sc F
0.44200000000 1.0000000
Sc F
0.11000000000 1.0000000
Sc G
0.24700000000 1.0000000
end
basis "Ti_Def2-TZVPPD" SPHERICAL
Ti S
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
Ti S
232.72624607 -0.24920140738E-01
71.791209711 -0.11746490087
11.158534615 0.56503342318
4.6548135416 0.56211101812
Ti S
6.8034629174 -0.23011425503
1.1201076403 0.72103186735
Ti S
0.48080118839 1.0000000
Ti S
0.85157274977E-01 1.0000000
Ti S
0.32657477046E-01 1.0000000
Ti 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
Ti P
17.796803704 -0.27878639615E-01
2.4272698680 0.55672914668
0.96823445537 1.0055447350
Ti P
0.37056694165 1.0000000
Ti P
0.14180000000 1.0000000
Ti P
0.54270000000E-01 1.0000000
Ti P
0.22796494396E-01 1.0000000
Ti D
37.713384723 0.11513835092E-01
10.692931184 0.67246343996E-01
3.6728446990 0.21484207775
1.3588590303 0.38890892779
Ti D
0.49213295253 1.0000000
Ti D
0.16330520653 1.0000000
Ti D
0.54000000000E-01 1.0000000
Ti F
0.25390000000 1.0000000
Ti F
1.0750000000 1.0000000
Ti G
0.63400000000 1.0000000
end
basis "V_Def2-TZVPPD" SPHERICAL
V S
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
V S
255.24014968 -0.24458116338E-01
78.804646961 -0.11527205366
12.340598946 0.55174749453
5.1742019219 0.54504528489
V S
7.6513894469 -0.22967638286
1.2639759898 0.71683769077
V S
0.53861761721 1.0000000
V S
0.92719296124E-01 1.0000000
V S
0.34998055176E-01 1.0000000
V 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
V P
20.175586851 -0.28241489023E-01
2.7605865197 0.55574635619
1.1008900902 0.99319919270
V P
0.42013310739 1.0000000
V P
0.16030000000 1.0000000
V P
0.61190000000E-01 1.0000000
V P
0.25995909929E-01 1.0000000
V D
43.861134864 0.11487174238E-01
12.516021891 0.68247153977E-01
4.3313854957 0.21837784195
1.6138855773 0.39245212296
V D
0.58749573961 1.0000000
V D
0.19515723011 1.0000000
V D
0.65000000000E-01 1.0000000
V F
1.7080000000 1.0000000
V F
0.39800000000 1.0000000
V G
1.0090000000 1.0000000
end
basis "Cr_Def2-TZVPPD" SPHERICAL
Cr S
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
Cr S
279.32669173 -0.23450908111E-01
86.274732376 -0.11080370027
13.555756113 0.53028965842
5.6978112751 0.51603516947
Cr S
8.5636582615 -0.38109545675
1.3988296768 1.1991591436
Cr S
0.57288171116 1.0000000
Cr S
0.90096171317E-01 1.0000000
Cr S
0.34125885135E-01 1.0000000
Cr 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
Cr P
22.890999695 -0.28166026613E-01
3.0855001822 0.56034120148
1.2132329118 0.98119019650
Cr P
0.44931680699 1.0000000
Cr P
0.16640000000 1.0000000
Cr P
0.61630000000E-01 1.0000000
Cr P
0.25923467275E-01 1.0000000
Cr D
43.720074476 0.13622964026E-01
12.391242652 0.78935180133E-01
4.2639442006 0.23833840000
1.5525221790 0.39526851122
Cr D
0.53761929485 1.0000000
Cr D
0.16493173074 1.0000000
Cr D
0.51000000000E-01 1.0000000
Cr F
2.3410000000 1.0000000
Cr F
0.54200000000 1.0000000
Cr G
1.3820000000 1.0000000
end
basis "Mn_Def2-TZVPPD" SPHERICAL
Mn S
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
Mn S
303.66723163 -0.24589926140E-01
93.881403187 -0.11602608038
14.879421214 0.55112059677
6.2865200745 0.53707560756
Mn S
9.4858591337 -0.22889262695
1.5698706158 0.71196169587
Mn S
0.65903213608 1.0000000
Mn S
0.10686292371 1.0000000
Mn S
0.39267435433E-01 1.0000000
Mn 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
Mn P
25.357086437 -0.28707174058E-01
3.4830168782 0.55208100712
1.3858800906 0.97226901379
Mn P
0.52555094893 1.0000000
Mn P
0.19930000000 1.0000000
Mn P
0.75570000000E-01 1.0000000
Mn P
0.30240117841E-01 1.0000000
Mn D
56.563189119 0.11543245295E-01
16.278734711 0.70299845987E-01
5.6964273914 0.22450770821
2.1411147942 0.39703065434
Mn D
0.78291801938 1.0000000
Mn D
0.25952311214 1.0000000
Mn D
0.86000000000E-01 1.0000000
Mn F
2.9750000000 1.0000000
Mn F
0.72000000000 1.0000000
Mn G
1.7550000000 1.0000000
end
basis "Fe_Def2-TZVPPD" SPHERICAL
Fe S
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
Fe S
329.48839267 -0.24745216477E-01
101.92332739 -0.11683089050
16.240462745 0.55293621136
6.8840675801 0.53601640182
Fe S
10.470693782 -0.22912708577
1.7360039648 0.71159319984
Fe S
0.72577288979 1.0000000
Fe S
0.11595528203 1.0000000
Fe S
0.41968227746E-01 1.0000000
Fe 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
Fe P
28.143219756 -0.29041755152E-01
3.8743241412 0.55312260343
1.5410752281 0.96771136842
Fe P
0.58285615250 1.0000000
Fe P
0.22040000000 1.0000000
Fe P
0.83380000000E-01 1.0000000
Fe P
0.32659193959E-01 1.0000000
Fe D
61.996675034 0.11971972255E-01
17.873732552 0.73210135410E-01
6.2744782934 0.23103094314
2.3552337175 0.39910706494
Fe D
0.85432239901 1.0000000
Fe D
0.27869254413 1.0000000
Fe D
0.91000000000E-01 1.0000000
Fe F
3.4650000000 1.0000000
Fe F
0.84300000000 1.0000000
Fe G
2.1280000000 1.0000000
end
basis "Co_Def2-TZVPPD" SPHERICAL
Co S
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
Co S
356.40298318 -0.24767059678E-01
110.31165215 -0.11702139134
17.659634834 0.55215522200
7.5059030479 0.53246877060
Co S
11.501807176 -0.22942470077
1.9081994606 0.71180933514
Co S
0.79396696891 1.0000000
Co S
0.12444448829 1.0000000
Co S
0.44444645379E-01 1.0000000
Co 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
Co P
31.076017584 -0.29438069973E-01
4.2835180697 0.55615568168
1.7022921563 0.96772195064
Co P
0.64202908602 1.0000000
Co P
0.24210000000 1.0000000
Co P
0.91320000000E-01 1.0000000
Co P
0.34811056587E-01 1.0000000
Co D
68.140745239 0.11983845360E-01
19.685241019 0.73688540475E-01
6.9322128825 0.23085496779
2.6025125694 0.39281059225
Co D
0.94016837302 1.0000000
Co D
0.30381457794 1.0000000
Co D
0.98000000000E-01 1.0000000
Co F
3.9550000000 1.0000000
Co F
0.96500000000 1.0000000
Co G
2.5000000000 1.0000000
end
basis "Ni_Def2-TZVPPD" SPHERICAL
Ni S
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
Ni S
384.45559739 -0.24651279268E-01
119.04879199 -0.11658505277
19.137012223 0.54864126676
8.1526718562 0.52640051122
Ni S
12.579408642 -0.22797884293
2.0870866081 0.70703738215
Ni S
0.86432568555 1.0000000
Ni S
0.13283169217 1.0000000
Ni S
0.46845327726E-01 1.0000000
Ni 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
Ni P
34.144255211 -0.29677129163E-01
4.7122455921 0.55616824096
1.8709231845 0.96357766460
Ni P
0.70370016267 1.0000000
Ni P
0.26460000000 1.0000000
Ni P
0.99550000000E-01 1.0000000
Ni P
0.36887339850E-01 1.0000000
Ni D
74.591603465 0.12077454672E-01
21.590632752 0.74637262154E-01
7.6246142580 0.23236775502
2.8632206762 0.39042651680
Ni D
1.0311063388 1.0000000
Ni D
0.33060760691 1.0000000
Ni D
0.10600000000 1.0000000
Ni F
4.4460000000 1.0000000
Ni F
1.0870000000 1.0000000
Ni G
2.8720000000 1.0000000
end
basis "Cu_Def2-TZVPPD" SPHERICAL
Cu S
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
Cu S
414.41265811 -0.24682525053E-01
128.32056039 -0.11716827406
20.622089750 0.55301315941
8.7821226045 0.52242718609
Cu S
13.741372006 -0.22736061821
2.2431246833 0.71761210873
Cu S
0.89370549079 1.0000000
Cu S
0.10836699534 1.0000000
Cu S
0.38806178058E-01 1.0000000
Cu P
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
Cu P
37.596171210 -0.28991094530E-01
5.1240690810 0.54919083831
2.0119996085 0.93793330488
Cu P
0.73860686002 1.0000000
Cu P
0.27110000000 1.0000000
Cu P
0.99540000000E-01 1.0000000
Cu P
0.34015997020E-01 1.0000000
Cu D
74.129460637 0.14363216676E-01
21.359842587 0.86628177096E-01
7.4995240537 0.25631430541
2.7601394169 0.40374062368
Cu D
0.95362061236 1.0000000
Cu D
0.28420862520 1.0000000
Cu D
0.85000000000E-01 1.0000000
Cu F
1.2090000000 1.0000000
Cu F
4.9360000000 1.0000000
Cu G
3.2450000000 1.0000000
end
basis "Zn_Def2-TZVPPD" SPHERICAL
Zn S
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
Zn S
443.88077950 -0.24934274984E-01
137.55875267 -0.11817955766
22.268083479 0.55367318468
9.5217310606 0.52628934936
Zn S
14.874114065 -0.22929955254
2.4647517612 0.71135484742
Zn S
1.0113272238 1.0000000
Zn S
0.14919852089 1.0000000
Zn S
0.51441872981E-01 1.0000000
Zn P
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
Zn P
40.713442521 -0.30029667592E-01
5.6247090696 0.55575254864
2.2279949116 0.95581013442
Zn P
0.83354741691 1.0000000
Zn P
0.16245500000 1.0000000
Zn P
0.47769000000E-01 1.0000000
Zn P
0.21234841485E-01 1.0000000
Zn D
88.554315311 0.12728170015E-01
25.721525557 0.79394499843E-01
9.1278367624 0.24491506805
3.4312364064 0.40390526479
Zn D
1.2308920645 1.0000000
Zn D
0.39031845112 1.0000000
Zn D
0.12400000000 1.0000000
Zn F
1.4330000000 1.0000000
Zn F
5.6940000000 1.0000000
Zn G
3.6170000000 1.0000000
end
basis "Ga_Def2-TZVPPD" SPHERICAL
Ga S
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
Ga S
474.30810613 -0.26743707958E-01
147.10297560 -0.12654657542
23.982599435 0.58840346839
10.298230094 0.56324271589
Ga S
16.050381430 -0.24516439508
2.6988468784 0.74578049593
Ga S
1.1428588736 1.0000000
Ga S
0.20217652251 1.0000000
Ga S
0.71980152032E-01 1.0000000
Ga S
0.30102057284E-01 1.0000000
Ga P
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
Ga P
42.819661530 -0.19326519119E-01
6.3885901000 0.31571386917
2.6698993326 0.57617792822
Ga P
1.0781783834 1.0000000
Ga P
0.22796559371 1.0000000
Ga P
0.62836234833E-01 1.0000000
Ga D
103.92331829 0.11464613652E-01
30.371094389 0.73625747383E-01
10.872078097 0.23505107382
4.1549137954 0.40318563513
1.5345659145 0.40824748152
Ga D
0.51114263830 1.0000000
Ga D
0.30622000000 1.0000000
Ga D
0.11391309000 1.0000000
Ga D
0.42871691594E-01 1.0000000
Ga F
0.30996095000 1.0000000
end
basis "Ge_Def2-TZVPPD" SPHERICAL
Ge S
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
Ge S
505.74661282 -0.25184609291E-01
156.96593744 -0.11898929721
25.761448176 0.54930135870
11.106654687 0.52939309129
Ge S
17.272059104 -0.22854595728
2.9438289048 0.68377930317
Ge S
1.2839164916 1.0000000
Ge S
0.25873337445 1.0000000
Ge S
0.93524913177E-01 1.0000000
Ge S
0.41984351140E-01 1.0000000
Ge P
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
Ge P
45.981316002 -0.20321767678E-01
6.9945654416 0.32013744527
2.9686001327 0.59051014555
Ge P
1.2320988495 1.0000000
Ge P
0.28981614974 1.0000000
Ge P
0.85564606447E-01 1.0000000
Ge D
119.44887581 0.10586544521E-01
35.062915293 0.69601280945E-01
12.636924529 0.22807035287
4.8888672922 0.40301067220
1.8453195392 0.41304847015
Ge D
0.63571158892 1.0000000
Ge D
0.35492132000 1.0000000
Ge D
0.13155709000 1.0000000
Ge D
0.56134940012E-01 1.0000000
Ge F
0.36210645000 1.0000000
end
basis "As_Def2-TZVPPD" SPHERICAL
As S
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
As S
538.19512479 -0.25254197297E-01
167.14850224 -0.11915461115
27.605517159 0.54628495980
11.947858521 0.53001520976
As S
18.538023133 -0.23479188136
3.2018985739 0.69167053428
As S
1.4356522077 1.0000000
As S
0.31837805200 1.0000000
As S
0.11622632186 1.0000000
As S
0.50450200093E-01 1.0000000
As P
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
As P
49.256229549 -0.21235539870E-01
7.7274891466 0.30470206668
3.5410493476 0.52888373107
1.6985585501 0.37272250955
As P
0.76848071044 1.0000000
As P
0.30050823260 1.0000000
As P
0.98190639437E-01 1.0000000
As D
135.33289305 0.99291144106E-02
39.860212744 0.66568843496E-01
14.446428359 0.22275768307
5.6432900356 0.40309224382
2.1668188623 0.41671667946
As D
0.76514970569 1.0000000
As D
0.42434653000 1.0000000
As D
0.16331527000 1.0000000
As D
0.67575334568E-01 1.0000000
As F
0.43271941000 1.0000000
end
basis "Se_Def2-TZVPPD" SPHERICAL
Se S
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
Se S
571.57513675 -0.26895707881E-01
177.63686375 -0.12670989353
29.517767052 0.57699001719
12.824399795 0.56369075408
Se S
19.848235841 -0.25132415534
3.4744018486 0.72905416980
Se S
1.5988910849 1.0000000
Se S
0.38333469387 1.0000000
Se S
0.14049742459 1.0000000
Se S
0.45053485505E-01 1.0000000
Se P
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
Se P
53.366108516 -0.21558456273E-01
8.1827777195 0.32662310638
3.6239945672 0.57740499319
1.6341591401 0.34301320826
Se P
0.58418320228 1.0000000
Se P
0.23966269279 1.0000000
Se P
0.88785134803E-01 1.0000000
Se P
0.26632920997E-01 1.0000000
Se D
151.82910279 0.93970276988E-02
44.839992523 0.64086503991E-01
16.328999510 0.21834238004
6.4305057612 0.40314789649
2.5048025169 0.41966491490
Se D
0.90271148434 1.0000000
Se D
0.47683613000 1.0000000
Se D
0.18535160000 1.0000000
Se D
0.64254758023E-01 1.0000000
Se F
0.48866905000 1.0000000
end
basis "Br_Def2-TZVPPD" SPHERICAL
Br S
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
Br S
606.07824568 -0.26527158709E-01
188.45598484 -0.12484584809
31.497144506 0.56468683559
13.736008320 0.55555268564
Br S
21.203212766 -0.24940920493
3.7616420178 0.71213119743
Br S
1.7735933962 1.0000000
Br S
0.45197413664 1.0000000
Br S
0.16613377099 1.0000000
Br S
0.52769579657E-01 1.0000000
Br P
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
Br P
57.085653082 -0.21855950710E-01
8.8193845840 0.32707075320
3.9340302872 0.57855229520
1.7998830384 0.33570987698
Br P
0.66899410512 1.0000000
Br P
0.27136238231 1.0000000
Br P
0.10083790243 1.0000000
Br P
0.29005224647E-01 1.0000000
Br D
168.85370257 0.89663981988E-02
49.977949919 0.62062059316E-01
18.274913338 0.21474732384
7.2455694631 0.40335336746
2.8562315025 0.42208813080
Br D
1.0459621144 1.0000000
Br D
0.56865655000 1.0000000
Br D
0.22031490000 1.0000000
Br D
0.75865567476E-01 1.0000000
Br F
0.57083312000 1.0000000
end
basis "Kr_Def2-TZVPPD" SPHERICAL
Kr S
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
Kr S
641.47370764 -0.26745279805E-01
199.57524820 -0.12571122567
33.545462954 0.56483736390
14.683955144 0.55972765539
Kr S
22.603101860 -0.25298771800
4.0650682991 0.70992159965
Kr S
1.9611027060 1.0000000
Kr S
0.52465147979 1.0000000
Kr S
0.19332399511 1.0000000
Kr S
0.61730246979E-01 1.0000000
Kr P
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
Kr P
60.931321698 -0.22173603519E-01
9.4792600646 0.32838462778
4.2564686326 0.58124997120
1.9729313762 0.32863541783
Kr P
0.76337108716 1.0000000
Kr P
0.30943625526 1.0000000
Kr P
0.11569704458 1.0000000
Kr P
0.32364688085E-01 1.0000000
Kr D
186.41760904 0.86120284601E-02
55.274124345 0.60394406304E-01
20.283219120 0.21181331869
8.0884536976 0.40366293413
3.2214033853 0.42402860686
Kr D
1.1952170102 1.0000000
Kr D
0.64800000000 1.0000000
Kr D
0.25100000000 1.0000000
Kr D
0.87900125404E-01 1.0000000
Kr F
0.62800000000 1.0000000
end
basis "Rb_Def2-TZVPPD" SPHERICAL
Rb S
7.4744618040 0.26997866363
6.7296180594 -0.42629251814
Rb S
2.7816640004 1.0000000
Rb S
0.53452175148 1.0000000
Rb S
0.22368793034 1.0000000
Rb S
0.32410407052E-01 1.0000000
Rb S
0.14171047424E-01 1.0000000
Rb P
5.6720643194 0.48114224135E-01
3.3320183956 -0.18485131426
0.80150054910 0.42811864954
0.36302220227 0.58673165411
Rb P
0.15733924392 1.0000000
Rb P
0.40000000000E-01 1.0000000
Rb P
0.16000000000E-01 1.0000000
Rb D
0.25907866956 1.0000000
Rb D
0.42507438045E-01 1.0000000
Rb D
0.11909276840E-01 1.0000000
Rb F
0.85245000000 1.0000000
end
basis "Sr_Def2-TZVPPD" SPHERICAL
Sr S
10.000000000 -0.18530550262
8.5000000000 0.33970355376
Sr S
3.0057048856 1.0000000
Sr S
0.61161287650 1.0000000
Sr S
0.27393841217 1.0000000
Sr S
0.57435564563E-01 1.0000000
Sr S
0.23338198665E-01 1.0000000
Sr P
7.5883077869 0.33731690287E-01
3.6731307392 -0.20523185005
0.90496618455 0.49209972665
0.43310256408 0.62105296512
Sr P
0.20222168964 1.0000000
Sr P
0.72000000000E-01 1.0000000
Sr P
0.25000000000E-01 1.0000000
Sr D
3.6180810000 -0.75010000000E-02
0.99665600000 0.10809800000
0.39073500000 0.27854000000
Sr D
0.12277000000 1.0000000
Sr D
0.36655000000E-01 1.0000000
Sr F
0.99540000000 1.0000000
end
basis "Y_Def2-TZVPPD" SPHERICAL
Y S
10.000000000 -0.17487686796
8.5000000000 0.34152345084
Y S
3.3653905454 1.0000000
Y S
0.68860679385 1.0000000
Y S
0.31191502936 1.0000000
Y S
0.70326042567E-01 1.0000000
Y S
0.27733859327E-01 1.0000000
Y P
8.0554093616 0.36410978939E-01
4.0163458751 -0.20872572547
1.0232915404 0.48956929335
0.49843561636 0.60611943833
Y P
0.23307661842 1.0000000
Y P
0.80000000000E-01 1.0000000
Y P
0.27000000000E-01 1.0000000
Y D
3.9030833060 -0.98209792625E-02
1.1363234302 0.19183629664
0.45617043877 0.40597788539
Y D
0.17470950748 1.0000000
Y D
0.61978796638E-01 1.0000000
Y F
0.38611000000 1.0000000
Y F
0.10766000000 1.0000000
Y G
0.11149000000 1.0000000
end
basis "Zr_Def2-TZVPPD" SPHERICAL
Zr S
11.000000000 -0.19075595257
9.5000000000 0.33895588754
Zr S
3.6383667759 1.0000000
Zr S
0.76822026698 1.0000000
Zr S
0.34036824036 1.0000000
Zr S
0.75261298085E-01 1.0000000
Zr S
0.30131404705E-01 1.0000000
Zr P
8.6066305543 0.40404260236E-01
4.4400979958 -0.21187745201
1.1281026946 0.49164266891
0.54346076310 0.57303370658
Zr P
0.25022406048 1.0000000
Zr P
0.85000000000E-01 1.0000000
Zr P
0.29000000000E-01 1.0000000
Zr D
4.5567957795 -0.96190569023E-02
1.2904939797 0.20569990155
0.51646987222 0.41831381851
Zr D
0.19349797794 1.0000000
Zr D
0.67309809967E-01 1.0000000
Zr F
0.65322000000 1.0000000
Zr F
0.18293000000 1.0000000
Zr G
0.28989000000 1.0000000
end
basis "Nb_Def2-TZVPPD" SPHERICAL
Nb S
12.000000000 -0.20219507530
10.500000000 0.33640105939
Nb S
3.9276062854 1.0000000
Nb S
0.85976543258 1.0000000
Nb S
0.39074087505 1.0000000
Nb S
0.86387259879E-01 1.0000000
Nb S
0.32906200326E-01 1.0000000
Nb P
9.2056285646 0.43347689874E-01
4.8679632125 -0.21302479233
1.2442155792 0.48102127136
0.60390590312 0.53917858960
Nb P
0.27967675553 1.0000000
Nb P
0.90000000000E-01 1.0000000
Nb P
0.30000000000E-01 1.0000000
Nb D
4.6170975867 -0.13574476955E-01
1.5663438480 0.20374310496
0.66952425826 0.42997453105
Nb D
0.27140946867 1.0000000
Nb D
0.10054426592 1.0000000
Nb F
0.91801000000 1.0000000
Nb F
0.25820000000 1.0000000
Nb G
0.46829000000 1.0000000
end
basis "Mo_Def2-TZVPPD" SPHERICAL
Mo S
14.000000000 -0.22490043406
12.500000000 0.33151248555
Mo S
4.0921501803 1.0000000
Mo S
0.97053602586 1.0000000
Mo S
0.44217620170 1.0000000
Mo S
0.92915024334E-01 1.0000000
Mo S
0.35016314389E-01 1.0000000
Mo P
8.8931117915 0.69994449475E-01
5.4689112270 -0.23547141883
1.3548473007 0.46315460007
0.65494867461 0.48820184710
Mo P
0.30428197472 1.0000000
Mo P
0.10000000000 1.0000000
Mo P
0.33000000000E-01 1.0000000
Mo D
5.0044445497 -0.21587364862E-01
1.7736823324 0.20958680086
0.76950591696 0.43730880599
Mo D
0.31530878939 1.0000000
Mo D
0.11754374390 1.0000000
Mo F
1.1805100000 1.0000000
Mo F
0.33348000000 1.0000000
Mo G
0.64670000000 1.0000000
end
basis "Tc_Def2-TZVPPD" SPHERICAL
Tc S
15.000000000 -0.19945408941
12.910581694 0.33689922245
Tc S
4.4493321158 1.0000000
Tc S
1.0548409451 1.0000000
Tc S
0.47909677246 1.0000000
Tc S
0.99124162989E-01 1.0000000
Tc S
0.36882799789E-01 1.0000000
Tc P
10.027138011 0.61481602710E-01
5.8463419741 -0.23600729385
1.4968345491 0.47746483995
0.72934632066 0.50731543496
Tc P
0.33913558879 1.0000000
Tc P
0.11000000000 1.0000000
Tc P
0.35000000000E-01 1.0000000
Tc D
5.0906268699 -0.32176405405E-01
2.0156178510 0.21280802536
0.88113887240 0.44403309175
Tc D
0.36427094833 1.0000000
Tc D
0.13678402297 1.0000000
Tc F
1.4406400000 1.0000000
Tc F
0.40875000000 1.0000000
Tc G
0.82510000000 1.0000000
end
basis "Ru_Def2-TZVPPD" SPHERICAL
Ru S
16.000000000 -0.20634002919
13.910581694 0.33550437725
Ru S
4.7967971407 1.0000000
Ru S
1.1555425594 1.0000000
Ru S
0.52455741182 1.0000000
Ru S
0.10734572646 1.0000000
Ru S
0.39432760192E-01 1.0000000
Ru P
11.187208671 0.53225073263E-01
6.2477688734 -0.22731662050
1.6279472859 0.47869486056
0.79326493538 0.50213311567
Ru P
0.36707276865 1.0000000
Ru P
0.11500000000 1.0000000
Ru P
0.37000000000E-01 1.0000000
Ru D
5.7341846619 -0.35266111560E-01
2.2483686294 0.21802502222
0.98376978359 0.44709565013
Ru D
0.40379445583 1.0000000
Ru D
0.14978618173 1.0000000
Ru F
1.7077900000 1.0000000
Ru F
0.48442000000 1.0000000
Ru G
1.0093000000 1.0000000
end
basis "Rh_Def2-TZVPPD" SPHERICAL
Rh S
17.000000000 -0.16690803139
13.910581694 0.34235001652
Rh S
5.2481265288 1.0000000
Rh S
1.2262575928 1.0000000
Rh S
0.53930216349 1.0000000
Rh S
0.10130730377 1.0000000
Rh S
0.37124139005E-01 1.0000000
Rh P
11.767103631 0.59494859388E-01
6.7485133083 -0.23735853477
1.7502679834 0.49019334303
0.84321166133 0.50623933751
Rh P
0.38295544759 1.0000000
Rh P
0.11500000000 1.0000000
Rh P
0.37000000000E-01 1.0000000
Rh D
19.857830136 0.66960778187E-02
10.061378139 -0.21981738213E-01
2.2619546477 0.37918706236
0.97098845035 0.67289976592
Rh D
0.38391195297 1.0000000
Rh D
0.13537026904 1.0000000
Rh F
1.9750700000 1.0000000
Rh F
0.56009000000 1.0000000
Rh G
1.1935000000 1.0000000
end
basis "Pd_Def2-TZVPPD" SPHERICAL
Pd S
18.000000000 -0.16605388598
14.662134308 0.34899955055
Pd S
5.6388709265 1.0000000
Pd S
1.3198953252 1.0000000
Pd S
0.57817908509 1.0000000
Pd S
0.10352166239 1.0000000
Pd S
0.37548442674E-01 1.0000000
Pd P
12.552899300 0.61728998206E-01
7.2444496380 -0.24178626753
1.8905941078 0.49453200915
0.90737168760 0.50454362626
Pd P
0.40877210813 1.0000000
Pd P
0.11500000000 1.0000000
Pd P
0.37000000000E-01 1.0000000
Pd D
22.357457575 0.39559479546E-02
10.682526382 -0.14039011601E-01
2.4858232550 0.24219476776
1.0735333903 0.42580283281
Pd D
0.42613842853 1.0000000
Pd D
0.15046355385 1.0000000
Pd F
2.2424600000 1.0000000
Pd F
0.63575000000 1.0000000
Pd G
1.3777000000 1.0000000
end
basis "Ag_Def2-TZVPPD" SPHERICAL
Ag S
19.000000000 -0.16600104141
15.428199933 0.35665095918
Ag S
6.0553507268 1.0000000
Ag S
1.4162368935 1.0000000
Ag S
0.61758635858 1.0000000
Ag S
0.10474197431 1.0000000
Ag S
0.37685106264E-01 1.0000000
Ag P
13.188180180 0.66928737147E-01
7.7952789138 -0.24735235409
2.0351571912 0.49154280216
0.98093914842 0.49741609006
Ag P
0.44451179958 1.0000000
Ag P
0.13000000000 1.0000000
Ag P
0.41200000000E-01 1.0000000
Ag D
25.784397351 0.35645063082E-02
11.396636755 -0.12984262784E-01
2.7345581361 0.24108826548
1.1873583605 0.42412330744
Ag D
0.47316910566 1.0000000
Ag D
0.16746017986 1.0000000
Ag F
2.5100300000 1.0000000
Ag F
0.71142000000 1.0000000
Ag G
1.5619000000 1.0000000
end
basis "Cd_Def2-TZVPPD" SPHERICAL
Cd S
20.000000000 -0.17401196927
16.309051661 0.37137277194
Cd S
6.4512709901 1.0000000
Cd S
1.5350047390 1.0000000
Cd S
0.68983631523 1.0000000
Cd S
0.13475720977 1.0000000
Cd S
0.47416874527E-01 1.0000000
Cd P
14.000681404 0.69333062793E-01
8.3094019872 -0.25420103681
2.2020058122 0.49200980368
1.0779246137 0.49702118131
Cd P
0.50111879846 1.0000000
Cd P
0.16000000000 1.0000000
Cd P
0.51600000000E-01 1.0000000
Cd D
30.380789793 0.32545123835E-02
11.474551578 -0.14212074843E-01
3.0507394903 0.24961756436
1.3622028524 0.44905635176
Cd D
0.56399409888 1.0000000
Cd D
0.20916686535 1.0000000
Cd F
2.8400100000 1.0000000
Cd F
0.82048000000 1.0000000
Cd G
1.7896000000 1.0000000
end
basis "In_Def2-TZVPPD" SPHERICAL
In S
847.79276774 0.12432052471E-03
72.041054824 0.23600367607E-02
41.061316522 -0.85588299453E-02
12.407609713 0.62952032489
In S
11.640316941 1.5543429200
6.3695642727 0.67492488361
In S
1.7063236353 1.0000000
In S
0.78666967936 1.0000000
In S
0.16965196873 1.0000000
In S
0.62074858667E-01 1.0000000
In S
0.21521728159E-01 1.0000000
In P
268.28136685 0.11542193636E-03
14.781553782 0.77779830292E-01
8.8041476194 -0.28332389472
In P
2.3717277227 0.47896111744
1.1927065422 0.48293819961
0.58352812041 0.16843883728
In P
0.23280968310 1.0000000
In P
0.88674065208E-01 1.0000000
In P
0.33598828267E-01 1.0000000
In D
94.282575063 0.43652729696E-03
19.716431102 0.63918753088
19.600106824 -0.64663115577
3.5643186737 0.21187579614
1.7017801400 0.42129321741
0.76456615531 0.38418127707
In D
0.31826765584 1.0000000
In D
0.10000000000 1.0000000
In D
0.32239251448E-01 1.0000000
In F
0.26415991000 1.0000000
In F
0.90000000000 1.0000000
end
basis "Sn_Def2-TZVPPD" SPHERICAL
Sn S
1577.0715931 0.17042767713E-03
235.26601078 0.81467057272E-03
38.206330645 -0.39057904293E-02
13.097031765 0.53245922343
Sn S
11.681492759 1.5435287275
5.9647604361 0.76421510041
Sn S
1.8891070740 1.0000000
Sn S
0.88514080630 1.0000000
Sn S
0.20500105152 1.0000000
Sn S
0.76748551032E-01 1.0000000
Sn S
0.29138072540E-01 1.0000000
Sn P
221.55767496 0.31125177983E-03
21.084021433 0.31108097016E-01
8.7600138521 -0.27571560918
Sn P
2.5912909722 0.45912328666
1.3426801157 0.49682867217
0.67732735829 0.18962377821
Sn P
0.29418756752 1.0000000
Sn P
0.11863762052 1.0000000
Sn P
0.46215750632E-01 1.0000000
Sn D
108.33210154 0.46561853277E-03
23.703936630 0.54063163067E-01
22.339843906 -0.58928768877E-01
4.0874834028 0.19588500896
1.9737354146 0.42301799185
0.90158257692 0.39252716176
Sn D
0.38237153649 1.0000000
Sn D
0.12000000000 1.0000000
Sn D
0.42090514124E-01 1.0000000
Sn F
0.29392848500 1.0000000
Sn F
1.0000000000 1.0000000
end
basis "Sb_Def2-TZVPPD" SPHERICAL
Sb S
1612.4199933 0.28540380783E-03
238.84452097 0.13393778746E-02
23.998118809 -0.49388154574E-01
15.193124213 0.43392227254
Sb S
11.736409733 0.92125519965
6.5259774794 0.79235280226
Sb S
2.0247451872 1.0000000
Sb S
0.97113418587 1.0000000
Sb S
0.24254333998 1.0000000
Sb S
0.92206608177E-01 1.0000000
Sb S
0.36577483213E-01 1.0000000
Sb P
215.68393354 0.26051823221E-03
16.374479088 0.73728000195E-01
9.7216283345 -0.27230028128
Sb P
2.7982643154 0.46472692374
1.4711045033 0.50364242075
0.75165385301 0.18706666294
Sb P
0.33168699849 1.0000000
Sb P
0.13931606366 1.0000000
Sb P
0.56399307526E-01 1.0000000
Sb D
115.90312253 0.53140915051E-03
30.474233720 0.59411139166E-02
18.228418239 -0.10563706947E-01
4.3291456646 0.20348177341
2.1294818496 0.42748378928
0.99682636692 0.38539560809
Sb D
0.43347239863 1.0000000
Sb D
0.14000000000 1.0000000
Sb D
0.51699812575E-01 1.0000000
Sb F
0.32369706000 1.0000000
Sb F
1.1000000000 1.0000000
end
basis "Te_Def2-TZVPPD" SPHERICAL
Te S
6213.2001650 0.17392073280E-03
920.89640017 0.11933589842E-02
199.28042708 0.36256556777E-02
24.774233098 -0.59791033012E-01
14.838199169 0.95943203263
Te S
12.278761954 0.75942429936
6.3807845532 0.35331689542
Te S
2.2228405205 1.0000000
Te S
1.0776043442 1.0000000
Te S
0.28136649025 1.0000000
Te S
0.10781573341 1.0000000
Te S
0.37606937094E-01 1.0000000
Te P
204.29400852 0.40605406751E-03
18.208759358 0.60255451613E-01
9.9211024302 -0.27491671277
Te P
3.1441528685 0.43154849974
1.7220884031 0.55403079110
0.89098945714 0.24087311227
Te P
0.39804719568 1.0000000
Te P
0.16538785242 1.0000000
Te P
0.65082695586E-01 1.0000000
Te P
0.20434738696E-01 1.0000000
Te D
121.51055249 0.63490629024E-03
32.968794396 0.61811936324E-02
19.249862451 -0.88929825218E-02
4.7198407254 0.20159884764
2.3428061416 0.42976049013
1.1135379412 0.38247126751
Te D
0.49200061510 1.0000000
Te D
0.16000000000 1.0000000
Te D
0.55086030619E-01 1.0000000
Te F
0.38255757000 1.0000000
Te F
1.8500000000 1.0000000
end
basis "I_Def2-TZVPPD" SPHERICAL
I S
5899.5791533 0.24188269271E-03
898.54238765 0.15474041742E-02
200.37237912 0.42836684457E-02
31.418053840 -0.39417936275E-01
15.645987838 0.96086691992
I S
11.815741857 0.75961524091
6.4614458287 0.42495501835
I S
2.3838067579 1.0000000
I S
1.1712089662 1.0000000
I S
0.32115875757 1.0000000
I S
0.12387919364 1.0000000
I S
0.43491550641E-01 1.0000000
I P
197.30030547 0.73951226905E-03
20.061411349 0.66168450008E-01
9.7631460485 -0.28554662348
I P
12.984316904 -0.49096186164E-01
3.6199503008 0.38914432482
2.0232273090 0.65610817262
1.0367490559 0.31803551647
I P
0.45937816000 1.0000000
I P
0.19116532928 1.0000000
I P
0.74878813023E-01 1.0000000
I P
0.21653491846E-01 1.0000000
I D
119.12671745 0.82596039573E-03
33.404240134 0.68377675770E-02
17.805918203 -0.10308158997E-01
4.8990510353 0.22670457658
2.4516753106 0.44180113937
1.1820693432 0.36775472225
I D
0.52923110068 1.0000000
I D
0.17000000000 1.0000000
I D
0.61341708807E-01 1.0000000
I F
0.44141808000 1.0000000
I F
2.1800000000 1.0000000
end
basis "Xe_Def2-TZVPPD" SPHERICAL
Xe S
6420.2481656 0.25092173886E-03
983.54530664 0.16251948178E-02
219.43881364 0.46037106451E-02
23.012587807 -0.14698707182
18.048324490 0.57524870348
Xe S
11.752550163 0.66038420156
6.2390917199 0.38470524721
Xe S
2.6257211320 1.0000000
Xe S
1.2905042943 1.0000000
Xe S
0.36204185060 1.0000000
Xe S
0.14069888091 1.0000000
Xe S
0.50201095588E-01 1.0000000
Xe P
193.81432545 0.95394802497E-03
21.725228086 0.57393353332E-01
9.8891605641 -0.27974266640
Xe P
13.960683826 -0.50950157807E-01
4.0928947097 0.36669211800
2.2546815460 0.72619456861
1.1546596184 0.35555871740
Xe P
0.52321923128 1.0000000
Xe P
0.21945569800 1.0000000
Xe P
0.86158996836E-01 1.0000000
Xe P
0.23749464135E-01 1.0000000
Xe D
135.60300038 0.81873543290E-03
38.727062692 0.60897654151E-02
15.377328089 -0.92782985596E-02
5.2602537686 0.22890785589
2.6590627424 0.44434407051
1.2938205124 0.36029482992
Xe D
0.58050830139 1.0000000
Xe D
0.18000000000 1.0000000
Xe D
0.68002755933E-01 1.0000000
Xe F
0.49652793000 1.0000000
Xe F
2.5000000000 1.0000000
end
basis "Cs_Def2-TZVPPD" SPHERICAL
Cs S
5.8778113443 0.12859994983
4.3631538286 -0.34632569725
1.8048475155 0.69930637051
Cs S
0.37485237136 1.0000000
Cs S
0.16384858778 1.0000000
Cs S
0.27230462048E-01 1.0000000
Cs S
0.11991533212E-01 1.0000000
Cs P
4.2751856154 0.45723074174E-01
1.9656663360 -0.25019961976
0.47689195212 0.55660850066
0.21529749588 0.58218553406
Cs P
0.91450850296E-01 1.0000000
Cs P
0.40000000000E-01 1.0000000
Cs P
0.14000000000E-01 1.0000000
Cs D
0.27941471548 1.0000000
Cs D
0.62419809739E-01 1.0000000
Cs D
0.15987870156E-01 1.0000000
Cs F
0.58777000000 1.0000000
end
basis "Ba_Def2-TZVPPD" SPHERICAL
Ba S
6.0000000000 -0.56587174838
4.9822082226 0.97514768535
Ba S
2.1451943914 1.0000000
Ba S
0.41486174100 1.0000000
Ba S
0.19214757016 1.0000000
Ba S
0.48465890337E-01 1.0000000
Ba S
0.20138298948E-01 1.0000000
Ba P
5.5000000000 -0.44586312998
4.9017938336 0.67755479813
2.6142685062 -0.46010554954
0.47903394983 0.68749608021
Ba P
0.19415138747 1.0000000
Ba P
0.34917622027E-01 1.0000000
Ba P
0.16320065666E-01 1.0000000
Ba D
0.96631500000 -0.90893800000
0.89382800000 0.94724000000
0.27319500000 0.32205700000
Ba D
0.10389100000 1.0000000
Ba D
0.35578000000E-01 1.0000000
Ba F
0.65760000000 1.0000000
end
basis "La_Def2-TZVPPD" SPHERICAL
La S
5.0873990000 -0.44174952534
4.2709780000 0.85812466843
La S
2.1823656045 1.0000000
La S
0.48966533785 1.0000000
La S
0.23301675348 1.0000000
La S
0.55719523051E-01 1.0000000
La S
0.22854708808E-01 1.0000000
La P
6.0000000000 -0.11397960924E-01
3.6808191615 0.14675038550
2.3265462081 -0.35581819167
0.64342629633 0.45834955229
La P
0.33584281962 1.0000000
La P
0.16519051916 1.0000000
La P
0.35400000000E-01 1.0000000
La P
0.20573221543E-01 1.0000000
La D
1.2675288018 -0.17569274035
0.89395340284 0.25139922933
0.33095767339 0.44603267053
La D
0.13461377501 1.0000000
La D
0.51441629839E-01 1.0000000
La F
0.38941000000 1.0000000
La F
0.12043000000 1.0000000
La G
0.17907000000 1.0000000
end
basis "Hf_Def2-TZVPPD" SPHERICAL
Hf S
24.000000000 0.19369448644
16.000000000 -3.5064630782
14.400000000 4.3082581000
10.304504667 -0.91045809742
Hf S
3.8426510824 1.0000000
Hf S
0.93296029049 1.0000000
Hf S
0.42615320942 1.0000000
Hf S
0.93366560195E-01 1.0000000
Hf S
0.35532895141E-01 1.0000000
Hf P
17.000000000 -0.30316491880E-01
11.738072097 0.10139279686
4.9203967161 -0.28227924657
1.1251726138 0.52032008501
Hf P
0.54220114055 1.0000000
Hf P
0.25659447877 1.0000000
Hf P
0.65000000000E-01 1.0000000
Hf P
0.27141733701E-01 1.0000000
Hf D
3.9820623229 -0.42446023944E-01
1.3077987772 0.18409232564
0.53272310298 0.41484423516
Hf D
0.20564954488 1.0000000
Hf D
0.73099858787E-01 1.0000000
Hf F
0.53104000000 1.0000000
Hf F
0.16537000000 1.0000000
Hf G
0.29036000000 1.0000000
end
basis "Ta_Def2-TZVPPD" SPHERICAL
Ta S
24.473650944 0.20590322488
18.721372549 -0.74670795514
11.500000000 3.4071363897
10.350000000 -2.8175487609
Ta S
3.8436180089 1.0000000
Ta S
1.0202266016 1.0000000
Ta S
0.46774781869 1.0000000
Ta S
0.10323186670 1.0000000
Ta S
0.38674461203E-01 1.0000000
Ta P
17.000000000 -0.32577305616E-01
12.008186536 0.10336287365
5.0278760583 -0.28526521696
1.1937124184 0.51790141155
Ta P
0.57889707053 1.0000000
Ta P
0.27225198801 1.0000000
Ta P
0.65000000000E-01 1.0000000
Ta P
0.27701105074E-01 1.0000000
Ta D
3.9738796278 -0.52799310714E-01
1.4528884813 0.18558319471
0.61042908544 0.42959071631
Ta D
0.24216276510 1.0000000
Ta D
0.87909318337E-01 1.0000000
Ta F
0.67066000000 1.0000000
Ta F
0.21031000000 1.0000000
Ta G
0.40165000000 1.0000000
end
basis "W_Def2-TZVPPD" SPHERICAL
W S
30.000000000 0.32246483410
27.000000000 -0.46692257214
13.078045684 0.42699563776
W S
4.8100449717 1.0000000
W S
0.98497804263 1.0000000
W S
0.44910485344 1.0000000
W S
0.11448352920 1.0000000
W S
0.41720421956E-01 1.0000000
W P
17.000000000 -0.37817768433E-01
12.431973432 0.10905673845
5.1586217658 -0.29399955020
1.2801454812 0.51560726697
W P
0.62856790898 1.0000000
W P
0.29380423553 1.0000000
W P
0.65000000000E-01 1.0000000
W P
0.27938779011E-01 1.0000000
W D
7.4064737315 0.86993963018E-01
5.9026268603 -0.17667540011
1.2984756750 0.55145697030
0.57153508541 0.95313596535
W D
0.23845526606 1.0000000
W D
0.91144267331E-01 1.0000000
W F
0.80824000000 1.0000000
W F
0.25524000000 1.0000000
W G
0.51293000000 1.0000000
end
basis "Re_Def2-TZVPPD" SPHERICAL
Re S
30.000000000 0.31780717811
27.000000000 -0.46492321332
13.078045684 0.45723641305
Re S
5.0352712861 1.0000000
Re S
1.0482706438 1.0000000
Re S
0.47708773413 1.0000000
Re S
0.12225857255 1.0000000
Re S
0.44007400609E-01 1.0000000
Re P
18.000000000 -0.26890962397E-01
12.318606250 0.99711498502E-01
5.3719234505 -0.29289398145
1.3506646748 0.51466301434
Re P
0.66212816808 1.0000000
Re P
0.31071385193 1.0000000
Re P
0.70000000000E-01 1.0000000
Re P
0.29651190664E-01 1.0000000
Re D
7.7352877672 0.83901798556E-01
6.0949443610 -0.17722258734
1.3871105497 0.55238259692
0.62324027854 0.91980111239
Re D
0.26517328547 1.0000000
Re D
0.10321096849 1.0000000
Re F
0.94386000000 1.0000000
Re F
0.30018000000 1.0000000
Re G
0.62422000000 1.0000000
end
basis "Os_Def2-TZVPPD" SPHERICAL
Os S
30.000000000 0.32213004804
27.000000000 -0.47922918137
13.524730005 0.47465946837
Os S
5.2402883472 1.0000000
Os S
1.1306661245 1.0000000
Os S
0.51689966917 1.0000000
Os S
0.13222953545 1.0000000
Os S
0.47220318801E-01 1.0000000
Os P
15.500000000 0.16016463376
14.000000000 -0.23201520402
5.5458290420 0.29772587274
1.4139502215 -0.54253238176
Os P
0.68136686765 1.0000000
Os P
0.30911452647 1.0000000
Os P
0.52000000000E-01 1.0000000
Os P
0.20765932045E-01 1.0000000
Os D
8.2945059487 0.69648222110E-01
6.3060397430 -0.16444229630
1.4890109110 0.55154541033
0.67315390607 0.88461370291
Os D
0.28590805222 1.0000000
Os D
0.11058012051 1.0000000
Os F
1.0672900000 1.0000000
Os F
0.34222000000 1.0000000
Os G
0.75489000000 1.0000000
end
basis "Ir_Def2-TZVPPD" SPHERICAL
Ir S
30.000000000 0.30797903228
27.000000000 -0.46726361781
13.961973911 0.47161003146
Ir S
5.3956977802 1.0000000
Ir S
1.2149128721 1.0000000
Ir S
0.55885743756 1.0000000
Ir S
0.14097974313 1.0000000
Ir S
0.50021924989E-01 1.0000000
Ir P
15.902664143 -0.16290720099
14.415830698 0.23483212987
5.7597608991 -0.30305337176
1.5008913108 0.55512982069
Ir P
0.72348035957 1.0000000
Ir P
0.32785980328 1.0000000
Ir P
0.56000000000E-01 1.0000000
Ir P
0.22945585397E-01 1.0000000
Ir D
8.6321692504 0.75000099949E-01
6.5898192302 -0.17326965173
1.5808379663 0.55065196913
0.71827834905 0.85273641436
Ir D
0.30571851998 1.0000000
Ir D
0.11827071879 1.0000000
Ir F
1.1885700000 1.0000000
Ir F
0.38426000000 1.0000000
Ir G
0.88556000000 1.0000000
end
basis "Pt_Def2-TZVPPD" SPHERICAL
Pt S
30.000000000 0.27148263900
27.000000000 -0.42226758774
14.408318564 0.44361581995
Pt S
5.5335788010 1.0000000
Pt S
1.2986438223 1.0000000
Pt S
0.58759393108 1.0000000
Pt S
0.13845587261 1.0000000
Pt S
0.49204459888E-01 1.0000000
Pt P
15.500000000 -0.15672718629
14.000000000 0.23853412989
6.1161212339 -0.31041379733
1.5715586385 0.56473525089
Pt P
0.75132510781 1.0000000
Pt P
0.33306466812 1.0000000
Pt P
0.57000000000E-01 1.0000000
Pt P
0.20441532514E-01 1.0000000
Pt D
8.3207937611 0.62945798646E-01
7.4207226520 -0.90271847072E-01
1.6570410639 0.16812526416
0.73943569960 0.25045416970
Pt D
0.30510856008 1.0000000
Pt D
0.11350405268 1.0000000
Pt F
1.3077100000 1.0000000
Pt F
0.42630000000 1.0000000
Pt G
1.0162300000 1.0000000
end
basis "Au_Def2-TZVPPD" SPHERICAL
Au S
30.000000000 0.20749231108
27.000000000 -0.33267893394
14.746824331 0.38302817958
Au S
5.6017248938 1.0000000
Au S
1.3874162443 1.0000000
Au S
0.62923031957 1.0000000
Au S
0.14027517613 1.0000000
Au S
0.49379413761E-01 1.0000000
Au P
15.500000000 0.15001711880
14.000000000 -0.23609813183
6.4227368205 0.31458896948
1.6595601681 -0.57279670446
Au P
0.79402913993 1.0000000
Au P
0.35125155397 1.0000000
Au P
0.45000000000E-01 1.0000000
Au P
0.11801737494 1.0000000
Au D
9.5524098656 0.40145559502E-01
7.2698886937 -0.93690906606E-01
1.7746496789 0.31746282317
0.79960541055 0.46795192483
Au D
0.33252279372 1.0000000
Au D
0.12445133105 1.0000000
Au F
1.4246900000 1.0000000
Au F
0.46834000000 1.0000000
Au G
1.1469000000 1.0000000
end
basis "Hg_Def2-TZVPPD" SPHERICAL
Hg S
48.013786990 0.58008164912E-02
21.239875095 -0.17328165235
15.876100879 0.36416685034
Hg S
5.5180531820 1.0000000
Hg S
1.5099145479 1.0000000
Hg S
0.70683482159 1.0000000
Hg S
0.16266265576 1.0000000
Hg S
0.56960589112E-01 1.0000000
Hg P
17.500000000 -0.86457187331E-01
15.252594855 0.15327318234
6.4404715169 -0.30274955249
1.8180159920 0.54361285026
Hg P
0.90067981801 1.0000000
Hg P
0.41304540122 1.0000000
Hg P
0.11845702655 1.0000000
Hg P
0.36087619349E-01 1.0000000
Hg P
0.60299307803E-01 1.0000000
Hg D
10.028197701 0.39922353165E-01
7.5920661493 -0.94774230522E-01
1.9144256118 0.31164157463
0.88641552102 0.45567078406
Hg D
0.38154235320 1.0000000
Hg D
0.14880740086 1.0000000
Hg F
1.5521700000 1.0000000
Hg F
0.52431000000 1.0000000
Hg G
1.2895000000 1.0000000
end
basis "Tl_Def2-TZVPPD" SPHERICAL
Tl S
729.65038145 0.13672829828E-03
46.665548707 0.60443439951E-02
20.970448726 -0.20022066697
14.149588677 0.40801678488
Tl S
20.730134285 -0.71861135918E-01
6.1527631309 0.98057508445
Tl S
1.5757324480 1.0000000
Tl S
0.74980169458 1.0000000
Tl S
0.19536816194 1.0000000
Tl S
0.70878767298E-01 1.0000000
Tl S
0.21250403123E-01 1.0000000
Tl P
15.383852616 0.61717949180
14.814929544 -0.72859235151
6.7261253658 0.40438195364
Tl P
1.9626182149 0.43157661160
1.0331857851 0.39230403853
0.53837445996 0.14007406820
Tl P
0.24446611676 1.0000000
Tl P
0.90785377260E-01 1.0000000
Tl P
0.33401321498E-01 1.0000000
Tl D
57.606819928 0.16054811114E-03
9.7368866667 0.24456562496E-01
6.9256201679 -0.69914775031E-01
2.1396230731 0.19496269490
1.0836187110 0.29731629705
0.52356298209 0.23728708102
Tl D
0.23842309375 1.0000000
Tl D
0.95000000000E-01 1.0000000
Tl D
0.30807799761E-01 1.0000000
Tl F
0.28435000000 1.0000000
Tl F
0.95000000000 1.0000000
end
basis "Pb_Def2-TZVPPD" SPHERICAL
Pb S
591.61124370 0.22126521076E-03
46.757232559 0.56961959130E-02
20.746462696 -0.21374063831
14.610796419 0.40502620616
Pb S
20.222637612 -0.83541883299E-01
6.4767324865 0.97910892388
Pb S
1.6600600927 1.0000000
Pb S
0.80431655001 1.0000000
Pb S
0.22627039020 1.0000000
Pb S
0.84014530665E-01 1.0000000
Pb S
0.28533321717E-01 1.0000000
Pb P
15.189102118 0.61952303583
14.693144415 -0.72498497086
6.8705890048 0.37680007984
Pb P
2.2021426123 0.40196284806
1.2209125119 0.46058131862
0.63367559815 0.19367655397
Pb P
0.28202837058 1.0000000
Pb P
0.11333375666 1.0000000
Pb P
0.43948707430E-01 1.0000000
Pb D
61.315369628 0.33870800787E-03
12.372195840 0.13788683942E-01
6.9254944983 -0.75979608103E-01
2.3319539939 0.28113784298
1.2108730003 0.44474512269
0.60090478506 0.35326874351
Pb D
0.28135869813 1.0000000
Pb D
0.11500000000 1.0000000
Pb D
0.40071342706E-01 1.0000000
Pb F
0.28962000000 1.0000000
Pb F
1.0000000000 1.0000000
end
basis "Bi_Def2-TZVPPD" SPHERICAL
Bi S
716.41435310 0.31254307133E-03
83.806059047 0.17624768946E-02
21.116962853 -0.21910983437
15.491448187 0.40411224931
Bi S
23.239855029 -0.68255758685E-01
6.6474255000 0.97888046471
Bi S
1.7617744005 1.0000000
Bi S
0.87252866000 1.0000000
Bi S
0.25618895997 1.0000000
Bi S
0.97073913006E-01 1.0000000
Bi S
0.35808906242E-01 1.0000000
Bi P
15.249644669 0.74560356000
14.846176053 -0.85578637338
7.0636826784 0.40149159592
Bi P
2.5881255616 0.35542729633
1.5020208499 0.63976991890
0.76732724388 0.32332773839
Bi P
0.32797648982 1.0000000
Bi P
0.13820335991 1.0000000
Bi P
0.55137330969E-01 1.0000000
Bi D
66.404481948 0.38102878348E-03
13.858426961 0.10746152442E-01
7.0654519000 -0.71947646845E-01
2.5252144035 0.26195974989
1.3419585000 0.42594750000
0.68340941000 0.33680325627
Bi D
0.32934755420 1.0000000
Bi D
0.14000000000 1.0000000
Bi D
0.50194378647E-01 1.0000000
Bi F
0.31271000000 1.0000000
Bi F
1.0500000000 1.0000000
end
basis "Po_Def2-TZVPPD" SPHERICAL
Po S
6744.8211765 0.76891556363E-04
744.41892532 0.71284827354E-03
131.04029309 0.22057583958E-02
19.662021030 -0.64364713744
16.623025609 0.91997150546
Po S
23.094002965 -0.70404410177E-01
6.9707398381 0.97886540086
Po S
1.8497377593 1.0000000
Po S
0.93082999263 1.0000000
Po S
0.28673026462 1.0000000
Po S
0.10979212169 1.0000000
Po S
0.35812540416E-01 1.0000000
Po P
253.99024497 0.83876362116E-04
9.8712718748 0.24572710458
7.4489893496 -0.44297763661
Po P
8.9027395407 -0.13798250445
5.7414667465 0.26304005326
1.9896329823 0.66225846161
0.94703210822 0.39547051892
Po P
0.37071136280 1.0000000
Po P
0.15554706086 1.0000000
Po P
0.61173720818E-01 1.0000000
Po P
0.19437729576E-01 1.0000000
Po D
67.943077046 0.48919125336E-03
14.914219894 0.10157120776E-01
7.2973948305 -0.69943263066E-01
2.6826784400 0.26244730680
1.4374143009 0.42702361494
0.73903797417 0.32502435477
Po D
0.35838153281 1.0000000
Po D
0.15000000000 1.0000000
Po D
0.51710661379E-01 1.0000000
Po F
0.33275000000 1.0000000
Po F
1.4000000000 1.0000000
end
basis "At_Def2-TZVPPD" SPHERICAL
At S
3635.9809356 0.12571463494E-03
537.64129823 0.75950883820E-03
91.600030756 0.25790982348E-02
20.200005804 -0.54772187699
16.893873824 0.78417507786
At S
18.177216938 -0.13023627002
7.2317852082 0.96473566747
At S
1.9496199739 1.0000000
At S
0.99226695236 1.0000000
At S
0.31957178881 1.0000000
At S
0.12342539809 1.0000000
At S
0.40936378211E-01 1.0000000
At P
216.81518928 0.16975297090E-03
10.592298115 0.22683755793
7.4596585430 -0.47336848377
At P
8.9484156471 -0.15012953475
5.9694592464 0.27048141788
2.1099088209 0.63671217722
1.0236370373 0.38057472615
At P
0.42186356565 1.0000000
At P
0.17757132268 1.0000000
At P
0.69670886939E-01 1.0000000
At P
0.20397906578E-01 1.0000000
At D
70.619633393 0.59974022914E-03
16.212096478 0.93445952839E-02
7.3607401479 -0.70748413897E-01
2.9309052592 0.24037366077
1.6085414823 0.41841372624
0.84194162715 0.32832651044
At D
0.41335677957 1.0000000
At D
0.17400000000 1.0000000
At D
0.59789898654E-01 1.0000000
At F
0.37408000000 1.0000000
At F
1.8000000000 1.0000000
end
basis "Rn_Def2-TZVPPD" SPHERICAL
Rn S
5187.7442468 0.16097034848E-03
768.14491207 0.10508214789E-02
159.35182065 0.27375438093E-02
21.863432724 -0.55045904905
18.388689978 0.78321373922
Rn S
24.816226448 -0.82636797204E-01
7.2923301677 1.0926256000
Rn S
2.0850437166 1.0000000
Rn S
1.0915245945 1.0000000
Rn S
0.34915708428 1.0000000
Rn S
0.13648422952 1.0000000
Rn S
0.46837581728E-01 1.0000000
Rn P
194.68918723 0.26265814046E-03
11.210013525 0.19952302621
7.5298316489 -0.45994479561
Rn P
9.0845000304 -0.23093917426
6.2631489717 0.39747614192
2.2545193734 0.83026693838
1.1180666918 0.51467013112
Rn P
0.47444492594 1.0000000
Rn P
0.20172354616 1.0000000
Rn P
0.79503144392E-01 1.0000000
Rn P
0.22264519316E-01 1.0000000
Rn D
75.302723665 0.73590238429E-03
17.965913830 0.89490827389E-02
7.3741298033 -0.76641663693E-01
3.2296258578 0.22975404602
1.7937840508 0.43991495311
0.94633319732 0.35259395198
Rn D
0.46860482223 1.0000000
Rn D
0.20000000000 1.0000000
Rn D
0.68815941916E-01 1.0000000
Rn F
0.41806000000 1.0000000
Rn F
2.1000000000 1.0000000
end
ASSOCIATED_ECP "def2-ecp"
# 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.
#
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