/usr/share/nwchem/libraries/def2-svp is in nwchem-data 6.3+r1-1build1.
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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 : 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).
#
basis "H_Def2-SVP" SPHERICAL
H S
13.0107010 0.19682158E-01
1.9622572 0.13796524
0.44453796 0.47831935
H S
0.12194962 1.0000000
H P
0.8000000 1.0000000
end
basis "He_Def2-SVP" SPHERICAL
He S
38.354936737 0.23814288905E-01
5.7689081479 0.15490906777
1.2399407035 0.46998096633
He S
0.29757815953 1.0000000
He P
1.0000000 1.0000000
end
basis "Li_Def2-SVP" SPHERICAL
Li S
266.27785516 0.64920150325E-02
40.069783447 0.47747863215E-01
9.0559944389 0.20268796111
2.4503009051 0.48606574817
0.72209571855 0.43626977955
Li S
0.52810884721E-01 1.0000000
Li S
0.20960948798E-01 1.0000000
Li P
1.4500000 0.2586000
0.3000000 1.0000000
Li P
0.0820000 1.0000000
end
basis "Be_Def2-SVP" SPHERICAL
Be S
515.18616125 0.55615307983E-02
77.511037595 0.41190068062E-01
17.552481693 0.17913378108
4.8028940596 0.44736716455
1.4516214316 0.42009581920
Be S
0.13281633620 1.0000000
Be S
0.45837372213E-01 1.0000000
Be P
3.6316917145 -0.29033998305E-01
0.71695694366 -0.16877854032
0.19541932860 -0.51403419628
Be P
0.60515465890E-01 1.0000000
end
basis "B_Def2-SVP" SPHERICAL
B S
839.31830086 -0.55929201074E-02
126.26464843 -0.41565520771E-01
28.620600763 -0.18299816983
7.8793722710 -0.46540391866
2.4088857172 -0.44173884791
B S
0.25105109036 1.0000000
B S
0.83648866069E-01 1.0000000
B P
6.0332223619 -0.35603672456E-01
1.2499157866 -0.19895775769
0.33871676350 -0.50850202618
B P
0.96415632351E-01 1.0000000
B D
0.5000000 1.0000000
end
basis "C_Def2-SVP" SPHERICAL
C S
1238.4016938 0.54568832082E-02
186.29004992 0.40638409211E-01
42.251176346 0.18025593888
11.676557932 0.46315121755
3.5930506482 0.44087173314
C S
0.40245147363 1.0000000
C S
0.13090182668 1.0000000
C P
9.4680970621 0.38387871728E-01
2.0103545142 0.21117025112
0.54771004707 0.51328172114
C P
0.15268613795 1.0000000
C D
0.8000000 1.0000000
end
basis "N_Def2-SVP" SPHERICAL
N S
1712.8415853 -0.53934125305E-02
257.64812677 -0.40221581118E-01
58.458245853 -0.17931144990
16.198367905 -0.46376317823
5.0052600809 -0.44171422662
N S
0.58731856571 1.0000000
N S
0.18764592253 1.0000000
N P
13.571470233 -0.40072398852E-01
2.9257372874 -0.21807045028
0.79927750754 -0.51294466049
N P
0.21954348034 1.0000000
N D
1.0000000 1.0000000
end
basis "O_Def2-SVP" SPHERICAL
O S
2266.1767785 -0.53431809926E-02
340.87010191 -0.39890039230E-01
77.363135167 -0.17853911985
21.479644940 -0.46427684959
6.6589433124 -0.44309745172
O S
0.80975975668 1.0000000
O S
0.25530772234 1.0000000
O P
17.721504317 0.43394573193E-01
3.8635505440 0.23094120765
1.0480920883 0.51375311064
O P
0.27641544411 1.0000000
O D
1.2000000 1.0000000
end
basis "F_Def2-SVP" SPHERICAL
F S
2894.8325990 -0.53408255515E-02
435.41939120 -0.39904258866E-01
98.843328866 -0.17912768038
27.485198001 -0.46758090825
8.5405498171 -0.44653131020
F S
1.0654578038 1.0000000
F S
0.33247346748 1.0000000
F P
22.696633924 -0.45212874436E-01
4.9872339257 -0.23754317067
1.3491613954 -0.51287353587
F P
0.34829881977 1.0000000
F D
1.4000000 1.0000000
end
basis "Ne_Def2-SVP" SPHERICAL
Ne S
3598.9736625 -0.53259297003E-02
541.32073112 -0.39817417969E-01
122.90450062 -0.17914358188
34.216617022 -0.46893582977
10.650584124 -0.44782537577
Ne S
1.3545953960 1.0000000
Ne S
0.41919362639 1.0000000
Ne P
28.424053785 -0.46031944795E-01
6.2822510953 -0.23993183041
1.6978715079 -0.50871724964
Ne P
0.43300700172 1.0000000
Ne D
1.8880000 1.0000000
end
basis "Na_Def2-SVP" SPHERICAL
Na S
4098.2003908 -0.58535911879E-02
616.49374031 -0.43647161872E-01
139.96644001 -0.19431465884
39.073441051 -0.48685065731
11.929847205 -0.41881705137
Na S
20.659966030 0.85949689854E-01
1.9838860978 -0.56359144041
0.64836323942 -0.51954009048
Na S
0.52443967404E-01 1.0000000
Na S
0.28048160742E-01 1.0000000
Na P
75.401862017 0.154353625324E-01
17.274818978 0.997382931840E-01
5.1842347425 0.312095939659
1.6601211973 0.492956748074
0.51232528958 0.324203983180
Na P
0.0520000 1.0000000
Na D
0.1310000 1.0000000
end
basis "Mg_Def2-SVP" SPHERICAL
Mg S
4953.8339196 -0.57778967498E-02
745.18044154 -0.43124761082E-01
169.21604972 -0.19268216987
47.300672019 -0.48641439116
14.461336973 -0.42550894077
Mg S
24.768174789 0.87956969984E-01
2.4940945349 -0.55165058128
0.87807584533 -0.53443294833
Mg S
0.87212782497E-01 1.0000000
Mg S
0.33599293780E-01 1.0000000
Mg P
98.053010494 -0.14480564601E-01
22.586932277 -0.95495750787E-01
6.8391509842 -0.30787672651
2.2332843818 -0.49936292886
0.71606599387 -0.31503476213
Mg P
0.18914796195 1.0000000
Mg P
0.53768755187E-01 1.0000000
Mg D
0.1010000 1.0000000
end
basis "Al_Def2-SVP" SPHERICAL
Al S
5887.5727030 0.13483347987E-02
885.61225996 0.10071576809E-01
201.13604899 0.45132454056E-01
56.284974674 0.11461268043
17.229551243 0.10159608943
Al S
29.340249922 0.69347454208E-01
3.0439630420 -0.42528117679
1.1285539518 -0.41449832210
Al S
0.14234175160 1.0000000
Al S
0.54400192313E-01 1.0000000
Al P
145.11918809 0.63963373134E-02
33.717894833 0.44189359965E-01
10.369863083 0.15581575993
3.5135616036 0.28635286951
1.1980050273 0.22921423248
Al P
0.26583005913 1.0000000
Al P
0.71003361994E-01 1.0000000
Al D
0.3000000 1.0000000
end
basis "Si_Def2-SVP" SPHERICAL
Si S
6903.7118686 0.13373962995E-02
1038.4346419 0.99966546241E-02
235.87581480 0.44910165101E-01
66.069385169 0.11463638540
20.247945761 0.10280063858
Si S
34.353481730 0.70837285010E-01
3.6370788192 -0.43028836252
1.4002048599 -0.41382774969
Si S
0.20484414805 1.0000000
Si S
0.77994095468E-01 1.0000000
Si P
179.83907373 0.61916656462E-02
41.907258846 0.43399431982E-01
12.955294367 0.15632019351
4.4383267393 0.29419996982
1.5462247904 0.23536823814
Si P
0.35607612302 1.0000000
Si P
0.10008513762 1.0000000
Si D
0.3500000 1.0000000
end
basis "P_Def2-SVP" SPHERICAL
P S
8002.4795106 0.57503489302E-02
1203.6813590 0.43007628959E-01
273.44227031 0.19363986252
76.655541517 0.49651693399
23.516927435 0.44983262479
P S
39.791683439 0.95188129789E-01
4.2770343323 -0.57649840368
1.6940256888 -0.54239583865
P S
0.27567674644 1.0000000
P S
0.10495590099 1.0000000
P P
219.50755823 0.92100565257E-02
51.274155030 0.65409765745E-01
15.921595892 0.24033730279
5.5069913481 0.46318321788
1.9537719426 0.37392563382
P P
0.47803397932 1.0000000
P P
0.13657952621 1.0000000
P D
0.4500000 1.0000000
end
basis "S_Def2-SVP" SPHERICAL
S S
9184.9303010 -0.22294387756E-02
1381.5105503 -0.16683029937E-01
313.87147580 -0.75262436116E-01
88.053870623 -0.19376827038
27.039914905 -0.17718020803
S S
45.648731303 -0.10736062573
4.9664522326 0.65066293018
2.0116242047 0.59712155354
S S
0.35661077013 1.0000000
S S
0.13507221477 1.0000000
S P
261.98233439 -0.92729929822E-02
61.306894736 -0.66547669241E-01
19.103729887 -0.24828595903
6.6567720378 -0.48703847402
2.3959635161 -0.39337850312
S P
0.61776161679 1.0000000
S P
0.16993376871 1.0000000
S D
0.5500000 1.0000000
end
basis "Cl_Def2-SVP" SPHERICAL
Cl S
10449.8275660 0.19708362484E-02
1571.7365221 0.14754727977E-01
357.12065523 0.66679112875E-01
100.25185935 0.17228924084
30.812727554 0.15883786100
Cl S
51.923789434 -0.10009298909
5.7045760975 0.60841752753
2.3508376809 0.54352153355
Cl S
0.44605124672 1.0000000
Cl S
0.16848856190 1.0000000
Cl P
307.66790569 -0.87801484118E-02
72.102015515 -0.63563355471E-01
22.532680262 -0.24016428276
7.8991765444 -0.47798866557
2.8767268321 -0.38515850005
Cl P
0.77459363955 1.0000000
Cl P
0.21037699698 1.0000000
Cl D
0.6500000 1.0000000
end
basis "Ar_Def2-SVP" SPHERICAL
Ar S
11797.1197650 0.20214479973E-02
1774.3522753 0.15139852688E-01
403.18875733 0.68525400873E-01
113.24933999 0.17762929207
34.835298193 0.16496495001
Ar S
58.614775042 -0.10343394000
6.4922045078 0.63133365899
2.7117014403 0.54887572301
Ar S
0.54412974538 1.0000000
Ar S
0.20517411136 1.0000000
Ar P
356.28707256 -0.87321783271E-02
83.593132866 -0.63680317444E-01
26.186704029 -0.24311906886
9.2257275925 -0.48956069653
3.3922754954 -0.39229190040
Ar P
0.94740534010 1.0000000
Ar P
0.25659135062 1.0000000
Ar D
0.6960000 1.0000000
end
basis "K_Def2-SVP" SPHERICAL
K S
31478.7467640 0.39838653994E-02
4726.8876066 0.30501759762E-01
1075.4345353 0.15073752622
303.39811023 0.51912939801
98.327112831 1.0366957005
33.636222177 0.76398963199
K S
65.639209962 -0.28242617106
7.3162592218 1.6914935860
2.8902580135 1.2965331953
K S
4.5459748965 -0.76343555273E-02
0.70404124062 0.25635718960E-01
0.28266888959 0.16606859208E-01
K S
0.29058164020E-01 1.0000000
K S
0.12111638157E-01 1.0000000
K P
361.22492154 0.20906479823E-01
84.670222166 0.15043641740
26.469088236 0.55440061077
9.2658077615 1.0409009991
3.3423388293 0.67825341194
K P
1.5100876104 0.75248191146
0.56568375163 1.3708585031
0.20817008495 0.66047633079
K P
0.0417370 1.0000000
K D
0.3530000 1.0000000
K D
0.0980000 1.0000000
end
basis "Ca_Def2-SVP" SPHERICAL
Ca S
35138.7139290 0.39482520740E-02
5276.4111348 0.30234243552E-01
1200.4692589 0.14952019681
338.71810542 0.51597345713
109.85385922 1.0339510296
37.608880299 0.76937933526
Ca S
73.107977555 -0.28268525011
8.2407705688 1.6796092142
3.2959812993 1.2803766016
Ca S
5.2341800914 -0.76868604561E-02
0.84187220515 0.25382375978E-01
0.36510294029 0.16512171511E-01
Ca S
0.51222402884E-01 1.0000000
Ca S
0.19825111408E-01 1.0000000
Ca P
413.11313893 0.20327135354E-01
96.935786224 0.14730276362
30.372154659 0.54887167322
10.684776830 1.0440659818
3.8821258350 0.68653490684
Ca P
1.7993016295 0.75410246871
0.69189056530 1.3409296599
0.26364024096 0.56391989435
Ca P
0.0749790 1.0000000
Ca D
5.4979093879 0.73770011433E-01
1.3177128032 0.26052853169
0.32188682649 0.45233836380
Ca D
0.70528614919E-01 1.0000000
end
basis "Sc_Def2-SVP" SPHERICAL
Sc S
38956.0818040 0.39293205858E-02
5849.5733637 0.30093221229E-01
1330.8813154 0.14890370950
375.55534165 0.51464282906
121.87261370 1.0337708070
41.760243729 0.77436851627
Sc S
81.060633953 -0.28318552316
9.2059823972 1.6770806984
3.7063215732 1.2594733678
Sc S
5.9888909988 -0.77821367493E-02
0.97363432378 0.25499692745E-01
0.42041019223 0.16191560820E-01
Sc S
0.59440551913E-01 1.0000000
Sc S
0.22897806303E-01 1.0000000
Sc P
466.31481262 0.19984300385E-01
109.51217097 0.14561043072
34.375921827 0.54687466223
12.142096955 1.0479006012
4.4336767669 0.68894890327
Sc P
2.0971291866 0.75619214724
0.80977606956 1.3178212235
0.30834046588 0.54312268173
Sc P
0.0897480 1.0000000
Sc D
19.240334928 0.27039082144E-01
5.1178995899 0.13803684743
1.6554278827 0.34869086403
0.54016355610 0.48594185717
Sc D
0.16211214518 1.0000000
Sc F
0.3450000 1.0000000
end
basis "Ti_Def2-SVP" SPHERICAL
Ti S
42961.5121850 0.39127635355E-02
6450.9759169 0.29969820489E-01
1467.7210915 0.14836352707
414.20997355 0.51347285324
134.48715840 1.0335365483
46.122209796 0.77854233930
Ti S
89.447762543 -0.28385401259
10.223346060 1.6772785333
4.1353774271 1.2411928456
Ti S
6.7896181452 -0.78399994518E-02
1.1106730691 0.25495493019E-01
0.47565975578 0.16061172892E-01
Ti S
0.65986956934E-01 1.0000000
Ti S
0.25210342250E-01 1.0000000
Ti P
522.03684782 0.19754179642E-01
122.68649489 0.14460677619
38.572903611 0.54669004165
13.672169319 1.0531647540
5.0118529359 0.69111213363
Ti P
2.4131928282 0.75803437136
0.93252270050 1.3036241399
0.35429058390 0.53638653300
Ti P
0.1015610 1.0000000
Ti D
23.465125957 0.26536380115E-01
6.3332593832 0.13796453963
2.0766489946 0.35312644228
0.69027361954 0.48647124166
Ti D
0.21088738554 1.0000000
Ti F
0.5620000 1.0000000
end
basis "V_Def2-SVP" SPHERICAL
V S
47160.3760600 0.14498688908E-02
7081.4110871 0.11106435251E-01
1611.1621223 0.55005423585E-01
454.72940551 0.19060252591
147.71321208 0.38435022957
50.699538950 0.29095546792
V S
98.262492669 -0.10942337856
11.294293099 0.64539490399
4.5853360105 0.47117880777
V S
7.6359689588 -0.22454949054
1.2539836689 0.72594852764
0.53271935387 0.45560582748
V S
0.72246239566E-01 1.0000000
V S
0.27358087448E-01 1.0000000
V P
580.55044988 0.97315110917E-02
136.52341127 0.71531241137E-01
42.983958820 0.27197688414
15.282798763 0.52618988893
5.6202495154 0.34452533498
V P
2.7485386415 0.34040396496
1.0618550073 0.57983996120
0.40235518645 0.23911643083
V P
0.1112480 1.0000000
V D
27.358434017 0.26641927050E-01
7.4540604253 0.13995311726
2.4633917847 0.35751066639
0.82480925277 0.48488354148
V D
0.25257904742 1.0000000
V F
0.8310000 1.0000000
end
basis "Cr_Def2-SVP" SPHERICAL
Cr S
51528.0863490 0.14405823106E-02
7737.2103487 0.11036202287E-01
1760.3748470 0.54676651806E-01
496.87706544 0.18965038103
161.46520598 0.38295412850
55.466352268 0.29090050668
Cr S
107.54732999 -0.10932281100
12.408671897 0.64472599471
5.0423628826 0.46262712560
Cr S
8.5461640165 -0.22711013286
1.3900441221 0.73301527591
0.56066602876 0.44225565433
Cr S
0.71483705972E-01 1.0000000
Cr S
0.28250687604E-01 1.0000000
Cr P
640.48536096 0.96126715203E-02
150.69711194 0.70889834655E-01
47.503755296 0.27065258990
16.934120165 0.52437343414
6.2409680590 0.34107994714
Cr P
3.0885463206 0.33973986903
1.1791047769 0.57272062927
0.43369774432 0.24582728206
Cr P
0.1206750 1.0000000
Cr D
27.559479426 0.30612488044D-01
7.4687020327 0.15593270944
2.4345903574 0.36984421276
0.78244754808 0.47071118077
Cr D
0.21995774311 1.0000000
Cr F
1.1470000 1.0000000
end
basis "Mn_Def2-SVP" SPHERICAL
Mn S
56137.0090370 0.14321304702E-02
8429.2063943 0.10972509162E-01
1917.8277233 0.54382468712E-01
541.36230198 0.18884335129
176.00069142 0.38198025054
60.500477010 0.29156772596
Mn S
117.17282882 -0.10933661328
13.596973368 0.64305039431
5.5483996341 0.45848970584
Mn S
9.4662853530 -0.22538977259
1.5595006070 0.72307758657
0.65230205868 0.45300721536
Mn S
0.84003734475E-01 1.0000000
Mn S
0.31256098581E-01 1.0000000
Mn P
706.00497535 0.95055518167E-02
166.19728820 0.70356271142E-01
52.452061906 0.27005556982
18.746932862 0.52574344602
6.9282991622 0.34254033223
Mn P
3.4772204938 0.33994073736
1.3406906449 0.57203836254
0.50498803038 0.23847605831
Mn P
0.1276500 1.0000000
Mn D
35.423264935 0.26985304111E-01
9.7814221451 0.14383458648
3.2673488767 0.36418958377
1.1026472189 0.48152670661
Mn D
0.33743205934 1.0000000
Mn F
1.3260000 1.0000000
end
basis "Fe_Def2-SVP" SPHERICAL
Fe S
60923.6406430 0.14302254466E-02
9147.8893982 0.10958790038E-01
2081.3505927 0.54332554248E-01
587.55977067 0.18884995009
191.09043990 0.38253069946
65.732730112 0.29308335984
Fe S
127.25891928 -0.10964564925
14.830913010 0.64387631332
6.0653307408 0.45472347323
Fe S
10.449943710 -0.22539639952
1.7245228003 0.72164398156
0.71772177325 0.44985492922
Fe S
0.91449828308E-01 1.0000000
Fe S
0.33706691021E-01 1.0000000
Fe P
773.43750995 0.94325735144E-02
182.15149714 0.70029620575E-01
57.547272758 0.26993651996
20.614988935 0.52700011047
7.6348557890 0.34284148028
Fe P
3.8719327990 0.33974402988
1.4924724132 0.56842594005
0.56061284958 0.23649365839
Fe P
0.1349150 1.0000000
Fe D
38.968133419 0.27879664382E-01
10.800067078 0.14858319982
3.6136457999 0.36905479496
1.2129967888 0.47745100883
Fe D
0.36524393170 1.0000000
Fe F
1.5980000 1.0000000
end
basis "Co_Def2-SVP" SPHERICAL
Co S
65902.2082570 0.14284614936E-02
9895.3896027 0.10946072783E-01
2251.4305789 0.54285953890E-01
635.61097084 0.18885179079
206.78820681 0.38301634994
71.179242971 0.29443551266
Co S
137.77268040 -0.10990221736
16.118079243 0.64455537395
6.6030327710 0.45116787924
Co S
11.479915788 -0.22593846910
1.8956426324 0.72231409008
0.78466232067 0.44903812296
Co S
0.98425774432E-01 1.0000000
Co S
0.35945741932E-01 1.0000000
Co P
843.64358575 0.93866097254E-02
198.76386994 0.69880208716E-01
62.854963098 0.27037070345
22.562842280 0.52904786880
8.3713209127 0.34357029579
Co P
4.2858719800 0.34027999036
1.6508041817 0.56693392384
0.61834231096 0.23617979783
Co P
0.1413080 1.0000000
Co D
42.927867612 0.28487788365E-01
11.942533053 0.15206951283
4.0046495664 0.37310913999
1.3413193804 0.47549837676
Co D
0.40015009743 1.0000000
Co F
1.9030000 1.0000000
end
basis "Ni_Def2-SVP" SPHERICAL
Ni S
71074.8032110 0.14260386729E-02
10672.0209410 0.10928236994E-01
2428.1389007 0.54212626938E-01
685.53595148 0.18874768902
223.10072863 0.38324616985
76.842014042 0.29550637144
Ni S
148.71122016 -0.11014443059
17.459154987 0.64521426988
7.1625280665 0.44797838103
Ni S
12.556137125 -0.22645403224
2.0735740488 0.72320959286
0.85382640602 0.44868026476
Ni S
0.10536766271 1.0000000
Ni S
0.38134087688E-01 1.0000000
Ni P
916.73608662 0.93439635610E-02
216.06139913 0.69737374902E-01
68.383914817 0.27073495012
24.593843952 0.53078301549
9.1392960204 0.34410229438
Ni P
4.7193371746 0.34076082016
1.8161849234 0.56580169611
0.67840750720 0.23616717361
Ni P
0.1465880 1.0000000
Ni D
47.093832108 0.28982316948E-01
13.146463975 0.15494995950
4.4170548925 0.37633115111
1.4771565078 0.47365096014
Ni D
0.43735921792 1.0000000
Ni F
2.1740000 1.0000000
end
basis "Cu_Def2-SVP" SPHERICAL
Cu S
76381.3480560 0.14336079896E-02
11468.7774990 0.10986749865E-01
2609.4246495 0.54513652465E-01
736.75033098 0.18990128258
239.82419958 0.38581959211
82.656829252 0.29790607498
Cu S
160.13544196 -0.11146778567
18.834177695 0.65349301031
7.7176595741 0.44770534421
Cu S
13.710846717 -0.22870911122
2.2349895670 0.73464423031
0.87818360069 0.43273070874
Cu S
0.87187458064E-01 1.0000000
Cu S
0.32969114665E-01 1.0000000
Cu P
991.24075782 0.93878498798E-02
233.69376116 0.70208282458E-01
74.020930927 0.27323522220
26.664967447 0.53580792728
9.9192087478 0.34575794906
Cu P
5.1519553926 0.34229108083
1.9638205828 0.56456592484
0.71560097037 0.24078584318
Cu P
0.1550650 1.0000000
Cu D
47.335049590 0.32375547758E-01
13.161666077 0.16810218684
4.3693777244 0.38477707982
1.4132925109 0.46147880178
Cu D
0.38878001452 1.0000000
Cu F
2.2330000 1.0000000
end
basis "Zn_Def2-SVP" SPHERICAL
Zn S
82000.7116290 0.14210764000E-02
12312.4717770 0.10891499487E-01
2801.3944193 0.54057188059E-01
790.99424302 0.18847463904
257.56551079 0.38346549346
88.814933400 0.29723794197
Zn S
171.86353716 -0.11051849523
20.302534785 0.64607716984
8.3464123068 0.44220117322
Zn S
14.847536940 -0.22705309278
2.4495029507 0.72433217935
0.99845821824 0.44836495592
Zn S
0.11891307937 1.0000000
Zn S
0.42297428760E-01 1.0000000
Zn P
1071.5185372 0.92767797235E-02
252.69712152 0.69541149434E-01
80.100829126 0.27156772564
28.903393172 0.53401355573
10.768899879 0.34501323446
Zn P
5.6446212530 0.34129600164
2.1678291347 0.56390521973
0.80540898341 0.23676109735
Zn P
0.1624550 1.0000000
Zn D
56.088939191 0.29588869140E-01
15.751908917 0.158725714045
5.3115812367 0.379762291591
1.7737904917 0.468989591719
Zn D
0.51975583665 1.0000000
Zn F
2.6140000 1.0000000
end
basis "Ga_Def2-SVP" SPHERICAL
Ga S
87842.1262960 0.14271588798E-02
13189.4964020 0.10938894097E-01
3000.9482141 0.54308200127E-01
847.38425966 0.18951055983
276.00980642 0.38615185918
95.216672071 0.30051082719
Ga S
184.00703968 -0.11124461963
21.827051433 0.64831322918
9.0026963761 0.44358383594
Ga S
16.033176938 -0.23014299555
2.6707724878 0.72946861516
1.1252834170 0.46214976951
Ga S
0.15967608829 1.0000000
Ga S
0.57643044753E-01 1.0000000
Ga P
1167.2665844 0.90974021307E-02
275.38062789 0.68456273343E-01
87.375073070 0.26922293888
31.597254670 0.53507897882
11.824122798 0.35279062760
Ga P
6.2881845133 0.33938244530
2.5199853240 0.56871947608
1.0169726306 0.27717694939
Ga P
0.24748373604 1.0000000
Ga P
0.66685294163E-01 1.0000000
Ga D
65.354237674 0.27370146382E-01
18.504656747 0.15099463976
6.3179620632 0.37485328545
2.1641389426 0.47510606851
Ga D
0.66693092754 1.0000000
Ga D
0.2070000 1.0000000
end
basis "Ge_Def2-SVP" SPHERICAL
Ge S
93889.8366420 0.14233976060E-02
14097.4975280 0.10910795654E-01
3207.5477309 0.54183705943E-01
905.76727269 0.18922820349
295.11014693 0.38612847001
101.84713141 0.30164050736
Ge S
196.56719662 -0.11118770940
23.405292522 0.64616007369
9.6839116702 0.44188904568
Ge S
17.269736544 -0.23027421375
2.8964622160 0.73017169398
1.2553621412 0.46197222255
Ge S
0.20213081492 1.0000000
Ge S
0.73867910982E-01 1.0000000
Ge P
1259.2085995 0.90115464252E-02
297.15626382 0.67986841689E-01
94.353387522 0.26853856488
34.176329677 0.53659649219
12.816139615 0.35633514961
Ge P
6.8471029784 0.33900693119
2.7717363939 0.56809365264
1.1458418175 0.27246539884
Ge P
0.30679631536 1.0000000
Ge P
0.89283644115E-01 1.0000000
Ge D
74.782168177 0.25755860205E-01
21.310849759 0.14536816132
7.3464792363 0.37134209859
2.5656271395 0.48002998436
Ge D
0.81981773070 1.0000000
Ge D
0.2460000 1.0000000
end
basis "As_Def2-SVP" SPHERICAL
As S
100146.5255400 0.14258349617E-02
15036.8617110 0.10930176963E-01
3421.2902833 0.54294174610E-01
966.16965717 0.18976078153
314.87394026 0.38775195453
108.70823790 0.30402812040
As S
209.54238950 -0.11162094204
25.038221139 0.64697607762
10.390964343 0.44223608673
As S
18.555090093 -0.22994190569
3.1281217449 0.73319107613
1.3884885073 0.45533653943
As S
0.24714362141 1.0000000
As S
0.91429428670E-01 1.0000000
As P
1355.6443507 0.89182507898E-02
319.99929270 0.67454750717E-01
101.67734092 0.26759772110
36.886323845 0.53776844520
13.861115909 0.35992570244
As P
7.4260666912 0.34036849637
3.0316247187 0.57030149334
1.2783078340 0.26606170238
As P
0.37568503356 1.0000000
As P
0.11394805454 1.0000000
As D
84.445514539 0.24518402724E-01
24.190416102 0.14107454677
8.4045015119 0.36875228915
2.9808970748 0.48409561362
As D
0.97909243359 1.0000000
As D
0.2930000 1.0000000
end
basis "Se_Def2-SVP" SPHERICAL
Se S
106612.2002700 0.14274889113E-02
16007.6047010 0.10943525114E-01
3642.1699707 0.54374171596E-01
1028.5912993 0.19018092947
335.30298888 0.38913021696
115.80129154 0.30620207088
Se S
222.93325020 -0.11198808009
26.726257934 0.64752124207
11.124501923 0.44241976651
Se S
19.888520061 -0.22857227762
3.3668473803 0.73591359951
1.5249277839 0.44330199577
Se S
0.29630037912 1.0000000
Se S
0.11009288974 1.0000000
Se P
1455.9068120 0.88203597043E-02
343.75101831 0.66875851967E-01
109.29554964 0.26640578080
39.707711022 0.53834928422
14.950185232 0.36303281993
Se P
8.0208962094 0.34153807025
3.2934649756 0.57257906583
1.4058602438 0.25549813222
Se P
0.45076123226 1.0000000
Se P
0.13353413325 1.0000000
Se D
94.494024044 0.23490101098D-01
27.188185260 0.13747735767D+00
9.5091567352 0.36649929124D+00
3.4170516853 0.48750989884D+00
Se D
1.1479590083 1.0000000
Se D
0.3380000 1.0000000
end
basis "Br_Def2-SVP" SPHERICAL
Br S
113286.3877600 0.14283037779E-02
17009.6263030 0.10950417496E-01
3870.1842567 0.54421006604E-01
1093.0357227 0.19047907695
356.39721797 0.39024642737
123.12539643 0.30814432514
Br S
236.74084007 -0.11228065671
28.468661070 0.64775962312
11.883443722 0.44235575986
Br S
21.269633312 -0.22642576323
3.6129226841 0.73823712008
1.6626648969 0.42683868694
Br S
0.34823793232 1.0000000
Br S
0.13019031394 1.0000000
Br P
1560.2801881 0.87166669072E-02
368.47859205 0.66243637420E-01
117.22978849 0.26495610385
42.648909248 0.53839160587
16.087225096 0.36579387888
Br P
8.6352810058 0.34248787366
3.5613665502 0.57500678213
1.5292626609 0.24330394172
Br P
0.53064294848 1.0000000
Br P
0.15702758965 1.0000000
Br D
104.85518642 0.22650147581D-01
30.281143688 0.13455483230
10.651394267 0.36474454537
3.8699456233 0.49044587056
Br D
1.3240876762 1.0000000
Br D
0.3890000 1.0000000
end
basis "Kr_Def2-SVP" SPHERICAL
Kr S
120165.6487500 0.14294234496E-02
18042.5001690 0.10959597020E-01
4105.1800388 0.54479647470E-01
1159.4447248 0.19081239122
378.13810346 0.39140445949
130.67610045 0.31007346689
Kr S
250.96373353 -0.11258604011
30.265930380 0.64816322524
12.668110757 0.44240238994
Kr S
22.697940101 -0.22391964908
3.8673017398 0.74060953026
1.8013706671 0.40803658445
Kr S
0.40308639136 1.0000000
Kr S
0.15170527749 1.0000000
Kr P
1668.5736623 0.86215009803E-02
394.13862798 0.65665506884E-01
125.46644854 0.26366576697
45.704992729 0.53867658574
17.270133229 0.36865167502
Kr P
9.2699487770 0.34346189015
3.8364617719 0.57784776196
1.6467163312 0.23075615197
Kr P
0.61479686489 1.0000000
Kr P
0.18319467414 1.0000000
Kr D
115.55868603 0.21945485333D-01
33.477985864 0.13211212879
11.834450207 0.36333306964
4.3408254894 0.49300484446
Kr D
1.5079273157 1.0000000
Kr D
0.4430000 1.0000000
end
basis "Rb_Def2-SVP" SPHERICAL
Rb S
4.6687885071 0.29008526793
2.9442428420 -0.67740090428
0.58171262989 0.45712389487
Rb S
0.45147933555 1.0000000
Rb S
0.21604923532 1.0000000
Rb S
0.32088816526E-01 1.0000000
Rb S
0.13833878175E-01 1.0000000
Rb P
5.5234179480 0.51234729472E-01
3.4120149646 -0.17337025646
0.76899021792 0.43339683188
0.33088071786 0.55354332721
Rb P
0.13423268441 1.0000000
Rb P
0.20642679613E-01 1.0000000
Rb D
0.2260000 1.0000000
Rb D
0.27432280711E-01 1.0000000
end
basis "Sr_Def2-SVP" SPHERICAL
Sr S
5.9276428767 0.19698765364
3.0691274814 -0.64852205985
0.70675488028 0.62064729022
Sr S
0.33824024280 1.0000000
Sr S
0.61768869200E-01 1.0000000
Sr S
0.25767593093E-01 1.0000000
Sr P
2.4324720000 -0.37145059848
1.6642340000 0.37856824234
0.59455471858 0.59874487803
0.26152621998 0.35314019512
Sr P
0.10258814042 1.0000000
Sr P
0.33223404030E-01 1.0000000
Sr D
3.6180810000 -0.75010000000E-02
0.99665600000 0.10809800000
0.39073500000 0.27854000000
0.12277000000 0.47731800000
Sr D
0.36655000000E-01 1.0000000
end
basis "Y_Def2-SVP" SPHERICAL
Y S
5.1329580000 -1.3864845457
4.2401920000 1.9459581166
1.2982800000 0.44182603154
Y S
0.82904954347 1.0000000
Y S
0.34752758911 1.0000000
Y S
0.68418878574E-01 1.0000000
Y S
0.27323992904E-01 1.0000000
Y P
2.7279200000 -0.37249884911871
1.9790500000 0.32572065995957
0.79980886805 0.50094655502482
0.38409397354 0.44385929492812
Y P
0.16173582264 1.0000000
Y P
0.0300000 1.0000000
Y D
3.9030833060 -0.0098209792625124
1.1363234302 0.19183629664092
0.45617043877 0.40597788538820
0.17470950748 0.43861485518224
Y D
0.61978796638E-01 1.0000000
Y F
0.2651500 1.0000000
end
basis "Zr_Def2-SVP" SPHERICAL
Zr S
5.8737890000 0.54255558714
4.2872700000 -0.95241333244
1.4641370000 -0.13703926411
Zr S
0.83727682345 1.0000000
Zr S
0.36849806511 1.0000000
Zr S
0.77806859124E-01 1.0000000
Zr S
0.30273088330E-01 1.0000000
Zr P
2.8742240000 -0.46624086918
2.1199010000 0.45883133891
0.78845821105 0.58853912475
0.36332579847 0.35822232244
Zr P
0.14951762021 1.0000000
Zr P
0.30000000000E-01 1.0000000
Zr D
4.2898623878 -0.12212868080E-01
1.3615557498 0.19692423520
0.56937550689 0.42057831659
0.22674948677 0.42757027999
Zr D
0.83011031631E-01 1.0000000
Zr F
0.3926100 1.0000000
end
basis "Nb_Def2-SVP" SPHERICAL
Nb S
6.5663010000 -0.94917907866
4.5864380000 1.5736372883
3.7537700000 0.36380422981
Nb S
0.84187717437 1.0000000
Nb S
0.38160666177 1.0000000
Nb S
0.85819911368E-01 1.0000000
Nb S
0.32702330370E-01 1.0000000
Nb P
3.0700630000 -0.51025115881
2.2379640000 0.53570598017
0.80801969671 0.63102216351
0.35783343432 0.30205908942
Nb P
0.13820085283 1.0000000
Nb P
0.0360000 1.0000000
Nb D
4.6170975867 -0.13574476955E-01
1.5663438480 0.20374310496
0.66952425826 0.42997453105
0.27140946867 0.4179975484761
Nb D
0.10054426592 1.0000000
Nb F
0.5227000 1.0000000
end
basis "Mo_Def2-SVP" SPHERICAL
Mo S
7.2033800000 -0.89310617237
5.0522950000 1.6074095756
2.9135330000 0.27804186088
Mo S
0.97858218681 1.0000000
Mo S
0.44369153753 1.0000000
Mo S
0.92150090705E-01 1.0000000
Mo S
0.34802246935E-01 1.0000000
Mo P
3.1518660000 -0.71873040872
2.4534820000 0.76442887870
0.85030192180 0.64808585640
0.36918237179 0.26792115234
Mo P
0.13490627460 1.0000000
Mo P
0.38200000000E-01 1.0000000
Mo D
5.0044445497 -0.21587364862E-01
1.7736823324 0.20958680086
0.76950591696 0.43730880599
0.31530878939 0.41123927009
Mo D
0.11754374390 1.0000000
Mo F
0.6554500 1.0000000
end
basis "Tc_Def2-SVP" SPHERICAL
Tc S
7.4344020000 -1.1436289973
5.5513270000 1.8752000559
3.0230860000 0.23952854431
Tc S
1.0647443990 1.0000000
Tc S
0.48127808497 1.0000000
Tc S
0.98299016952E-01 1.0000000
Tc S
0.36659977936E-01 1.0000000
Tc P
3.4490050000 -0.72277510434
2.6927370000 0.76458962802
0.94427370692 0.64533225171
0.41348148619 0.27195668811
Tc P
0.15488152305 1.0000000
Tc P
0.40300000000E-01 1.0000000
Tc D
5.0906268699 -0.32176405405E-01
2.0156178510 0.21280802536
0.88113887240 0.44403309175
0.36427094833 0.40796933085
Tc D
0.13678402297 1.0000000
Tc F
0.7908500 1.0000000
end
basis "Ru_Def2-SVP" SPHERICAL
Ru S
7.9365700000 -1.1772083350
5.9842450000 1.6197059592
4.8822200000 0.51065807556
Ru S
1.1031002163 1.0000000
Ru S
0.49818875261 1.0000000
Ru S
0.10678711393 1.0000000
Ru S
0.39191775872E-01 1.0000000
Ru P
3.7546090000 -0.70777873563
2.9165710000 0.74954391484
1.0322209568 0.64660609645
0.45249553774 0.27029086816
Ru P
0.16987042198 1.0000000
Ru P
0.43000000000E-01 1.0000000
Ru D
5.7341846619 -0.35266111560E-01
2.2483686294 0.21802502222
0.98376978359 0.44709565013
0.40379445583 0.40371732508
Ru D
0.14978618173 1.0000000
Ru F
0.9431400 1.0000000
end
basis "Rh_Def2-SVP" SPHERICAL
Rh S
7.9177440000 0.14014042010165D+01
6.8412070000 -0.17975072656312D+01
2.9598400000 -0.16225754496571
Rh S
1.3166643441 1.0000000
Rh S
0.56907152172 1.0000000
Rh S
0.10059695193 1.0000000
Rh S
0.37071460798E-01 1.0000000
Rh P
4.1360790000 -0.55183328017626
2.9462810000 0.61370533515352
1.0792431924 0.64005434538256
0.46611217769 0.25958050755066
Rh P
0.17453169991 1.0000000
Rh P
0.0410000 1.0000000
Rh D
6.8847131641 -0.15962387984517D-01
2.3837304391 0.23047555828858
1.0184384022 0.44075804027937
0.39957494644 0.39567661995894
Rh D
0.13951120264 1.0000000
Rh F
1.0949900 1.0000000
end
basis "Pd_Def2-SVP" SPHERICAL
Pd S
8.4756400000 1.2392391076
7.1657170000 -1.6563109970
3.1821100000 -0.13178619060
Pd S
1.3973644196 1.0000000
Pd S
0.60532955868 1.0000000
Pd S
0.10229514209 1.0000000
Pd S
0.37338972881E-01 1.0000000
Pd P
4.2460970000 -0.82324104973
3.3925940000 0.87084659933
1.1975891264 0.63512225791
0.52673750585 0.27225338752
Pd P
0.20607094098 1.0000000
Pd P
0.37000000000E-01 1.0000000
Pd D
7.3613290985 -0.17199885828E-01
2.6291037258 0.23313745275
1.1292744634 0.44536385867
0.44471659896 0.39293650406
Pd D
0.15544893836 1.0000000
Pd F
1.2462900 1.0000000
end
basis "Ag_Def2-SVP" SPHERICAL
Ag S
9.0884420000 -1.9808918797
7.5407310000 2.7554513347
2.7940050000 0.22715408381
Ag S
1.4918135849 1.0000000
Ag S
0.63579159445 1.0000000
Ag S
0.10368414161 1.0000000
Ag S
0.37460004363E-01 1.0000000
Ag P
4.4512400000 -0.99352103771
3.6752630000 1.0500525237
1.2610620905 0.64747532537
0.54212477498 0.25621550723
Ag P
0.20221617026 1.0000000
Ag P
0.0412000 1.0000000
Ag D
7.7956672292 -0.17042912377E-01
2.8926510238 0.23446154803
1.2474273203 0.44765877533
0.49313817671 0.39064954560
Ag D
0.17285032603 1.0000000
Ag F
1.3971100 1.0000000
end
basis "Cd_Def2-SVP" SPHERICAL
Cd S
9.7270110000 -1.7930075316
7.8375230000 2.6110318971
5.0891940000 0.10748428949
Cd S
1.4981738327 1.0000000
Cd S
0.67281383129 1.0000000
Cd S
0.13297424875 1.0000000
Cd S
0.46915090488E-01 1.0000000
Cd P
4.7427160000 -1.0411923051
3.9366550000 1.1003682332
1.3569243142 0.65366639411
0.58791569541 0.24632369113
Cd P
0.21371239619 1.0000000
Cd P
0.0516000 1.0000000
Cd D
7.8631040859 -0.21376239365E-01
3.2935059133 0.22596399568
1.4503676025 0.45294402972
0.59373316766 0.39218971958231D+00
Cd D
0.21760141520 1.0000000
Cd F
1.5981300 1.0000000
end
basis "In_Def2-SVP" SPHERICAL
In S
283.52297445 0.70132141424E-03
23.324282101 -0.90887432418E-01
16.868026844 0.28096825177
6.7866498137 -0.70697832452
1.6782596016 0.98671644913
0.78396870439 0.62568576302
In S
1.8276654775 -0.34151640249
0.83753492534 -0.59696724334
In S
0.16643068973 1.0000000
In S
0.61143742809E-01 1.0000000
In P
14.699191826 0.92248042349E-01
8.8709038051 -0.32437029300
1.1342905889 0.61162217018
0.52667652433 0.17609640386
In P
2.3284433667 1.0000000
In P
0.16859144934 1.0000000
In P
0.50070381081E-01 1.0000000
In D
31.378655926 0.54007004722E-02
18.290046326 -0.11208558948E-01
3.2551894590 0.30384519161
1.3874842584 0.54078109979
0.54248962672 0.38232680038
In D
0.18000000000 1.0000000
end
basis "Sn_Def2-SVP" SPHERICAL
Sn S
375.95156177 0.15224884228E-02
23.661818008 -0.16776065030
19.946281315 0.33989090393
6.8240270454 -0.84441791529
1.8771488722 0.92646952846
0.82033199226 0.53091094490
Sn S
10.341549887 -0.90331119154E-02
1.3672524155 0.22980877714
Sn S
0.18314843823 1.0000000
Sn S
0.69547226146E-01 1.0000000
Sn P
21.293597748 0.37103218279E-01
8.8171842499 -0.32351709661
1.2347028371 0.83846760898
0.57869142617 0.23294977050
Sn P
2.5084050284 1.0000000
Sn P
0.21298577719 1.0000000
Sn P
0.67364584657E-01 1.0000000
Sn D
39.693023177 0.39185734275E-02
20.852179275 -0.68210073667E-02
3.6907832774 0.27938420495
1.5849404530 0.52607409874
0.62772693365 0.36149465348
Sn D
0.20500000000 1.0000000
end
basis "Sb_Def2-SVP" SPHERICAL
Sb S
372.76139166 0.15878057239E-02
22.689478596 -0.15027605583
18.391547037 0.35915813039
7.6406271414 -0.74805091065
1.9052000235 0.92017581656
0.93007107773 0.46754079597
Sb S
10.584496987 -0.14845336778E-01
1.4680242769 0.35289492025
Sb S
0.21621190032 1.0000000
Sb S
0.83546307041E-01 1.0000000
Sb P
15.926550950 0.13206950012
10.052739237 -0.41511149340
1.2682183726 0.74197972626
0.57196620929 0.15580772750
Sb P
2.6190751238 1.0000000
Sb P
0.25183282652 1.0000000
Sb P
0.83389127684E-01 1.0000000
Sb D
45.485063360 0.32556415807E-02
18.504059617 -0.54952972010E-02
3.9156032308 0.27988806353
1.7142196009 0.51273377761
0.69675478242 0.33288802736
Sb D
0.23060000000 1.0000000
end
basis "Te_Def2-SVP" SPHERICAL
Te S
396.47954659 0.26307731203E-02
21.919773309 -0.13203517066
18.061271390 0.36203197834
8.1403463241 -0.75591120276
2.0705998798 0.79192928400
0.97715185085 0.40558342540
Te S
11.263563841 -0.15212984183E-01
1.6122696062 0.35202140517
Te S
0.25095401705 1.0000000
Te S
0.97478452576E-01 1.0000000
Te P
17.479502221 0.11517799182
10.433943171 -0.41205302672
1.3623024763 0.78760578076
0.59239616258 0.15283299018
Te P
2.7961737670 1.0000000
Te P
0.29766401026 1.0000000
Te P
0.96151090240E-01 1.0000000
Te D
50.821835991 0.33763474774E-02
18.884095378 -0.35221408938E-02
4.2527304630 0.28254216065
1.8757557092 0.52039372916
0.77069282849 0.32213541689
Te D
0.25000000000 1.0000000
end
basis "I_Def2-SVP" SPHERICAL
I S
445.90489176 0.20037290389E-02
23.336842412 -0.14989397324
19.583446104 0.36436474913
8.5112089186 -0.75538138199
2.1996161861 0.82816359356
1.0668970454 0.42161048110
I S
11.720547572 -0.16160234511E-01
1.7625986449 0.35271525193
I S
0.28697476318 1.0000000
I S
0.11227609607 1.0000000
I P
20.499027254 0.77159335656E-01
10.558754576 -0.38370372780
1.5015895485 0.83554174719
0.64597173095 0.16787259488
I P
3.0288656771 1.0000000
I P
0.34506591841 1.0000000
I P
0.11134513813 1.0000000
I D
51.235354920 0.40345130346E-02
15.616239482 -0.50768108881E-02
4.5266002139 0.29151065356
2.0529808766 0.51145783605
0.87640281623 0.31232025297
I D
0.30900000000 1.0000000
end
basis "Xe_Def2-SVP" 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 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 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 F
0.49652793 1.0000000
Xe F
2.5000000 1.0000000
end
basis "Cs_Def2-SVP" 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
0.17592078473E-01 1.0000000
Cs D
0.1330000 1.0000000
Cs D
0.33216214821E-01 1.0000000
end
basis "Ba_Def2-SVP" SPHERICAL
Ba S
2.3961900000 -5.9554766710
2.2433050000 6.6805648241
0.71740200000 -0.57055347037
Ba S
0.27420073547 1.0000000
Ba S
0.40933264188E-01 1.0000000
Ba S
0.18060156423E-01 1.0000000
Ba P
2.9267420000 0.79815276764
2.5207180000 -1.0707548832
0.67578180854 0.34940781448
0.31985844531 0.65041110673
Ba P
0.13221792446 1.0000000
Ba P
0.33039565349E-01 1.0000000
Ba D
0.9663150 -0.9089380
0.8938280 0.9472400
0.2731950 0.3220570
0.1038910 0.4732600
Ba D
0.0355780 1.0000000
end
basis "La_Def2-SVP" SPHERICAL
La S
5.0873990000 -0.44173707857
4.2709780000 0.85812489720
La S
2.1823803999 1.0000000
La S
0.48954926461 1.0000000
La S
0.23292032550 1.0000000
La S
0.55595529876E-01 1.0000000
La S
0.22795184937E-01 1.0000000
La P
3.0251610000 -0.28580266654872D+00
2.3820950000 0.51718364643673D+00
0.67246658081 -0.44823115995325D+00
0.32519427171 -0.58864843929619D+00
La P
0.13635489374 1.0000000
La P
0.0251000 1.0000000
La D
1.2667182018 -0.17445579381106D+00
0.89049882672 0.25137236211233D+00
0.32947291040 0.44604068239531D+00
0.13398788830 0.44878277154181D+00
La D
0.51275503081E-01 1.0000000
La F
0.2568300 1.0000000
end
basis "Hf_Def2-SVP" SPHERICAL
Hf S
14.592485000 -0.80196298812
11.547491000 1.5261602829
Hf S
4.9112973928 1.0000000
Hf S
0.79665469409 1.0000000
Hf S
0.34234072894 1.0000000
Hf S
0.98109197714E-01 1.0000000
Hf S
0.36190984443E-01 1.0000000
Hf P
6.7265310000 0.65076205465872
5.9599790000 -0.83713508620273
1.0921117054 0.50570506286223
0.49702823217 0.51965388690539
Hf P
0.20258973792 1.0000000
Hf P
0.0336000 1.0000000
Hf D
3.9820623229 -0.042446023944105
1.3077987772 0.18409232564002
0.53272310298 0.41484423515705
0.20564954488 0.44224303496859
Hf D
0.73099858787E-01 1.0000000
Hf F
0.3154700 1.0000000
end
basis "Ta_Def2-SVP" SPHERICAL
Ta S
14.400000000 0.99343296745
12.000000000 -1.6510077975
Ta S
5.0701477302 1.0000000
Ta S
0.86033356487 1.0000000
Ta S
0.37158938894 1.0000000
Ta S
0.10745336254 1.0000000
Ta S
0.39142776556E-01 1.0000000
Ta P
7.4188720000 0.26979695152
5.6984100000 -0.46968874449
1.1777211960 0.50905100155
0.54478533555 0.52298161137
Ta P
0.22309270117 1.0000000
Ta P
0.0431000 1.0000000
Ta D
3.9738796278 -0.52799310714E-01
1.4528884813 0.18558319471
0.61042908544 0.42959071631
0.24216276510 0.43497228231503D+00
Ta D
0.87909318337E-01 1.0000000
Ta F
0.3738600 1.0000000
end
basis "W_Def2-SVP" SPHERICAL
W S
15.000000000 -0.53315505392
12.000000000 1.0014141748
W S
5.2610967725 1.0000000
W S
0.92785370307 1.0000000
W S
0.40334458241 1.0000000
W S
0.11585976646 1.0000000
W S
0.41800474073E-01 1.0000000
W P
7.2496570000 0.45857265530
6.0848760000 -0.66720686321
1.2523777812 0.52090351989
0.58569208922 0.51885687511
W P
0.24106964301 1.0000000
W P
0.0403000 1.0000000
W D
4.0131231332 -0.63416491808E-01
1.6237452450 0.18452733732
0.69187452392 0.44121676843
0.27865835325 0.43158409241461D+00
W D
0.10225296446 1.0000000
W F
0.4319900 1.0000000
end
basis "Re_Def2-SVP" SPHERICAL
Re S
14.781862000 -1.1395193885
12.324075000 1.9371421121
Re S
5.5098597284 1.0000000
Re S
0.98874104687 1.0000000
Re S
0.42833312030 1.0000000
Re S
0.12296804533 1.0000000
Re S
0.43949851581E-01 1.0000000
Re P
7.4040050000 0.54510937865
6.3502060000 -0.76096056536
1.3311713455 0.53252276765
0.62659600547 0.51483045040
Re P
0.25922718696 1.0000000
Re P
0.0483000 1.0000000
Re D
4.0616274916 -0.76667295205E-01
1.8487943286 0.18067495215
0.78702048429 0.45160766937
0.32069843172 0.43261236265745D+00
Re D
0.11892742980 1.0000000
Re F
0.4898900 1.0000000
end
basis "Os_Def2-SVP" SPHERICAL
Os S
15.286736000 -1.0647114485
12.700638000 1.8433193269
Os S
5.7094832504 1.0000000
Os S
1.0689228744 1.0000000
Os S
0.46783543749 1.0000000
Os S
0.13253456992 1.0000000
Os S
0.47101982911E-01 1.0000000
Os P
7.9362790000 0.33899369659
6.3036410000 -0.56379438345
1.4351579676 0.52360040577
0.68442749722 0.52445339821
Os P
0.28347394974 1.0000000
Os P
0.0581000 1.0000000
Os D
3.5808150000 -0.42773932262
3.1961650000 0.44501403992
1.0550226354 0.43689459722
0.41588406618 0.48220605798770D+00
Os D
0.14653507868 1.0000000
Os F
0.5506500 1.0000000
end
basis "Ir_Def2-SVP" SPHERICAL
Ir S
15.293709000 -1.6731899791
13.573682000 2.3934378976
Ir S
5.8213436542 1.0000000
Ir S
1.1520364268 1.0000000
Ir S
0.51104895338 1.0000000
Ir S
0.14084043578 1.0000000
Ir S
0.49828673085E-01 1.0000000
Ir P
8.6697960000 0.21469187346391
6.2456140000 -0.44863071815131
1.5657036153 0.50653393256771
0.75577412863 0.54052273352337
Ir P
0.31306011113 1.0000000
Ir P
0.0548000 1.0000000
Ir D
3.6994850000 -0.54840155964653
3.3617430000 0.56835425804006
1.1177053710 0.44304381513032
0.44322534858 0.47078394930144
Ir D
0.15641305125 1.0000000
Ir F
0.6100800 1.0000000
end
basis "Pt_Def2-SVP" SPHERICAL
Pt S
16.559563000 -0.53808800717
13.892440000 0.91402161377
Pt S
5.8531044732 1.0000000
Pt S
1.2498640609 1.0000000
Pt S
0.55606439459 1.0000000
Pt S
0.13793093812 1.0000000
Pt S
0.48989034059E-01 1.0000000
Pt P
8.1000000000 0.72955608128
7.2000000000 -0.95441807252
1.5588402917 0.57140490320
0.73230402180 0.49508234268
Pt P
0.30270484669 1.0000000
Pt P
0.50000000000E-01 1.0000000
Pt D
4.6299536825 -0.87774450596E-01
2.1980241252 0.21158360681
0.93629991261 0.46533857641
0.37160028160 0.41129165525
Pt D
0.13155928617 1.0000000
Pt F
0.6681300 1.0000000
end
basis "Au_Def2-SVP" SPHERICAL
Au S
20.115299000 -0.15910719389
12.193477000 0.79105526778
Au S
6.0735294368 1.0000000
Au S
1.3174451569 1.0000000
Au S
0.58596768244 1.0000000
Au S
0.13875427354 1.0000000
Au S
0.48876985527E-01 1.0000000
Au P
8.6096650000 0.50053018599
7.3353260000 -0.72681584494
1.6575296365 0.57315511417
0.78159310216 0.49579068859
Au P
0.32384840661 1.0000000
Au P
0.0540000 1.0000000
Au D
4.1439490000 -0.37099566643
3.5682570000 0.40197233762
1.2345757130 0.46001988624
0.48190232338 0.46152130957882D+00
Au D
0.16490636769 1.0000000
Au F
0.7248200 1.0000000
end
basis "Hg_Def2-SVP" SPHERICAL
Hg S
26.842049000 -0.26845096483E-01
10.320909000 0.81771278143
Hg S
6.3656242291 1.0000000
Hg S
1.3898932095 1.0000000
Hg S
0.63706742699 1.0000000
Hg S
0.16047725098 1.0000000
Hg S
0.56410423453E-01 1.0000000
Hg P
9.7729900000 0.21210940502
7.1690950000 -0.44026342153
1.7559567931 0.58406314464
0.83145670425 0.49359746203
Hg P
0.34494917659 1.0000000
Hg P
0.07000000000 1.0000000
Hg D
4.2800000000 -0.32033414305491
3.4800000000 0.37748470203231
1.2535869926 0.48342275878173
0.50841366863 0.43493523158359
Hg D
0.18501599388 1.0000000
Hg F
0.7956900 1.0000000
end
basis "Tl_Def2-SVP" SPHERICAL
Tl S
45.356924655 0.50938157397E-02
20.278843336 -0.14805704314
14.420612394 0.36768453564
6.2161909754 -0.66820394623
1.5002511178 0.96232806743
0.76330879305 0.33175999361
Tl S
7.8193195283 -0.18828631537E-01
1.3176904042 0.32093431467
Tl S
0.17643545481 1.0000000
Tl S
0.65296835238E-01 1.0000000
Tl P
9.0323058024 0.22738839085
7.5356419671 -0.35117975889
1.0521421998 0.25690085604
0.50303932656 0.84549942764E-01
Tl P
2.0067660913 1.0000000
Tl P
0.16675605056 1.0000000
Tl P
0.48596401464E-01 1.0000000
Tl D
9.4421940760 0.58250776986E-01
7.4410003381 -0.11789199301
1.9831617772 0.34232057636
0.91671748567 0.47557282350
0.39647207885 0.30528029435
Tl D
0.15500000000 1.0000000
end
basis "Pb_Def2-SVP" SPHERICAL
Pb S
55.727520333 0.29681153058E-02
20.302912827 -0.14352634362
14.558628750 0.37554188507
6.5370530973 -0.67253099800
1.5933900686 0.95887533909
0.83051419711 0.32593632538
Pb S
8.0719473648 -0.20412061217E-01
1.4165737490 0.32865829049
Pb S
0.20418933370 1.0000000
Pb S
0.77159007761E-01 1.0000000
Pb P
9.5531412199 0.20542943990
7.5327685129 -0.36407590058
1.1185539567 0.32217481686
0.53739855255 0.96677743015E-01
Pb P
2.1359869828 1.0000000
Pb P
0.20027494801 1.0000000
Pb P
0.63408011513E-01 1.0000000
Pb D
13.494505735 0.11571042371E-01
7.0609770411 -0.66746645076E-01
2.1581835375 0.33978760942
1.0148541418 0.48523039273
0.44632672920 0.29682924018
Pb D
0.17500000000 1.0000000
end
basis "Bi_Def2-SVP" SPHERICAL
Bi S
175.19632102 0.80278879028E-03
19.820147783 -0.14624461250
14.960110102 0.37435719885
6.7065785571 -0.68476017748
1.7391967524 0.90967322081
0.94504730591 0.38695797807
Bi S
8.4636832909 -0.20037183144E-01
1.5317838545 0.31054408682
Bi S
0.23405391503 1.0000000
Bi S
0.90268814613E-01 1.0000000
Bi P
10.672046293 0.14391258793
7.1992185915 -0.37994608603
1.5359697528 0.53268032065
0.72201275727 0.23037698678
Bi P
2.8508661858 1.0000000
Bi P
0.23769418731 1.0000000
Bi P
0.78768140453E-01 1.0000000
Bi D
15.834273510 0.85062993231E-02
7.0956896087 -0.65954380016E-01
2.3363137007 0.33707163406
1.1208861366 0.49128719933
0.50309487376 0.29095930644
Bi D
0.20000000000 1.0000000
end
basis "Po_Def2-SVP" SPHERICAL
Po S
278.13783916 0.91690497839E-03
19.659291105 -0.14713009283
15.016229647 0.38790413631
7.1149978720 -0.67059966298
1.7879214122 0.91212928327
0.94021655206 0.29153755200
Po S
8.7584161749 -0.21561417525E-01
1.6503945866 0.31638990001
Po S
0.26329582133 1.0000000
Po S
0.10190654304 1.0000000
Po P
10.445945973 0.23631841405
8.0293101888 -0.45017818996
1.3588798023 0.44160334658
0.66829182929 0.14575285544
Po P
2.4460635387 1.0000000
Po P
0.27242942777 1.0000000
Po P
0.88796031338E-01 1.0000000
Po D
18.292670150 0.72030963652E-02
7.1695578539 -0.66160544754E-01
2.5029225180 0.34363449378
1.2115945443 0.50529101033
0.54713334240 0.28301155453
Po D
0.21500000000 1.0000000
end
basis "At_Def2-SVP" SPHERICAL
At S
303.23376176 0.63504969788E-03
20.289449240 -0.13823165350
15.383783126 0.38333193283
7.4702184232 -0.66837560338
1.8731608346 0.91545877992
0.97426847543 0.25559567998
At S
8.9610112498 -0.23092977605E-01
1.7804284294 0.31690635939
At S
0.29269461143 1.0000000
At S
0.11395353119 1.0000000
At P
10.722023134 0.26194870008
8.4823338656 -0.46607228264
1.3474291294 0.42119853309
0.62824011467 0.10643224457
At P
2.4814896839 1.0000000
At P
0.31036518470 1.0000000
At P
0.10144862043 1.0000000
At D
20.799819604 0.65227965381E-02
7.1664616770 -0.67780885217E-01
2.6934397048 0.33954991335
1.3175112423 0.50899559178
0.59997066293 0.27526771759
At D
0.23500000000 1.0000000
end
basis "Rn_Def2-SVP" 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 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 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 F
0.4180600 1.0000000
Rn F
2.1000000 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.
#
|