/usr/share/nwchem/libraries/def2-qzvp is in nwchem-data 6.3+r1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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4422 4423 4424 4425 4426 4427 4428 4429 | # Def2-QZVP EMSL Basis Set Exchange Library 3/15/13 10:17 AM
# 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-QZVP" SPHERICAL
H S
190.6916900 0.70815167E-03
28.6055320 0.54678827E-02
6.5095943 0.27966605E-01
1.8412455 0.10764538
H S
0.59853725 1.0000000
H S
0.21397624 1.0000000
H S
0.80316286E-01 1.0000000
H P
2.29200000 1.0000000
H P
0.83800000 1.0000000
H P
0.29200000 1.0000000
H D
2.06200000 1.0000000
H D
0.66200000 1.0000000
H F
1.39700000 1.0000000
end
basis "He_Def2-QZVP" SPHERICAL
He S
1144.6470809 0.35861578618E-03
171.64596667 0.27725434466E-02
39.066056254 0.14241892216E-01
11.051401989 0.55457352277E-01
3.5725574473 0.16170511810
He S
1.2429415962 1.0000000
He S
0.44807668730 1.0000000
He S
0.16411579128 1.0000000
He P
5.99400000 1.0000000
He P
1.74500000 1.0000000
He P
0.56000000 1.0000000
He D
4.29900000 1.0000000
He D
1.22300000 1.0000000
He F
2.68000000 1.0000000
end
basis "Li_Def2-QZVP" SPHERICAL
Li S
14853.9770850 0.42711388815E-04
2225.2236477 0.33235310800E-03
504.88739008 0.17518436649E-02
142.45847548 0.73477995850E-02
46.315599580 0.25899837683E-01
16.655335474 0.76670682431E-01
6.4331186199 0.18276075765
2.6027043858 0.32655434038
1.0897245405 0.37000429828
Li S
4.4236595971 0.11120987921
1.2356394990 0.79987335862
Li S
0.46067470602 1.0000000
Li S
0.96617166955E-01 1.0000000
Li S
0.45915452296E-01 1.0000000
Li S
0.21140048730E-01 1.0000000
Li P
3.2605109206 0.86504749023E-02
0.65003043115 0.47614123736E-01
0.16941671073 0.21001138000
Li P
0.55732343767E-01 1.0000000
Li P
0.20489959241E-01 1.0000000
Li P
3.3270000 1.0000000
Li D
0.2300000 1.0000000
Li D
0.0757000 1.0000000
Li F
0.1350000 1.0000000
end
basis "Be_Def2-QZVP" SPHERICAL
Be S
29646.7044070 0.37943320869E-04
4428.7614354 0.29605352634E-03
1005.4701332 0.15572477356E-02
284.15339578 0.65323195769E-02
92.504356461 0.23116861005E-01
33.311016058 0.69458515249E-01
12.911553314 0.17014371331
5.2665497361 0.31682711374
Be S
22.995386380 0.81791122747E-01
6.6236354176 0.80000038023
Be S
2.2289595003 1.0000000
Be S
0.95302433451 1.0000000
Be S
0.24651602436 1.0000000
Be S
0.10153895315 1.0000000
Be S
0.41551374604E-01 1.0000000
Be P
14.099789445 0.38508871145E-02
3.1803188482 0.24152380771E-01
0.90489220496 0.97926925156E-01
0.30411585508 0.29470380030
Be P
0.11302606657 1.0000000
Be P
0.42831733691E-01 1.0000000
Be P
6.4000000 1.0000000
Be D
0.3600000 1.0000000
Be D
0.0900000 1.0000000
Be F
0.2900000 1.0000000
end
basis "B_Def2-QZVP" SPHERICAL
B S
46447.6670560 0.38388681014E-04
6957.6889042 0.29836770197E-03
1583.4428403 0.15645478806E-02
448.46601009 0.65476770742E-02
146.28639262 0.23139008388E-01
52.784386084 0.69615799357E-01
20.519396170 0.17119636876
8.4185659258 0.31913191837
B S
36.510018312 0.78990617244E-01
10.541854005 0.78926384265
B S
3.6004091387 1.0000000
B S
1.5617023749 1.0000000
B S
0.44997370775 1.0000000
B S
0.18075230237 1.0000000
B S
0.71596696319E-01 1.0000000
B P
72.240462760 0.86539170411E-03
16.807707208 0.68762067365E-02
5.2259410747 0.30976687148E-01
1.8508350671 0.10432357913
0.72206782663 0.26164137577
B P
0.29491018056 1.0000000
B P
0.12201141839 1.0000000
B P
0.49865393625E-01 1.0000000
B D
1.11000000 1.0000000
B D
0.40200000 1.0000000
B D
0.14500000 1.0000000
B F
0.88200000 1.0000000
B F
0.31100000 1.0000000
B G
0.67300000 1.0000000
end
basis "C_Def2-QZVP" SPHERICAL
C S
67025.0710290 0.38736308501E-04
10039.9865380 0.30107917575E-03
2284.9316911 0.15787918095E-02
647.14122130 0.66087087195E-02
211.09472335 0.23367123250E-01
76.177643862 0.70420716898E-01
29.633839163 0.17360344953
12.187785081 0.32292305648
C S
53.026006299 0.74897404492E-01
15.258502776 0.76136220983
C S
5.2403957464 1.0000000
C S
2.2905022379 1.0000000
C S
0.69673283006 1.0000000
C S
0.27599337363 1.0000000
C S
0.10739884389 1.0000000
C P
105.12555082 0.84647553844E-03
24.884461066 0.66274038534E-02
7.8637230826 0.30120390419E-01
2.8407001835 0.99951435476E-01
1.1227137335 0.23826299282
C P
0.46050725555 1.0000000
C P
0.18937530913 1.0000000
C P
0.75983791611E-01 1.0000000
C D
1.84800000 1.0000000
C D
0.64900000 1.0000000
C D
0.22800000 1.0000000
C F
1.41900000 1.0000000
C F
0.48500000 1.0000000
C G
1.01100000 1.0000000
end
basis "N_Def2-QZVP" SPHERICAL
N S
90726.8892100 0.39257887368E-04
13590.5288010 0.30513316455E-03
3092.9883781 0.16000560446E-02
875.99876362 0.66982937306E-02
285.74469982 0.23690078765E-01
103.11913417 0.71455405268E-01
40.128556777 0.17632774876
16.528095704 0.32677592815
N S
69.390960983 0.80052094386E-01
20.428200596 0.78268063538
N S
7.1292587972 1.0000000
N S
3.1324304893 1.0000000
N S
0.98755778723 1.0000000
N S
0.38765721307 1.0000000
N S
0.14909883075 1.0000000
N P
150.05742670 -0.86216165986E-03
35.491599483 -0.68571273236E-02
11.247864223 -0.31795688855E-01
4.0900305195 -0.10537396822
1.6220573146 -0.24519708041
N P
0.66442261530 1.0000000
N P
0.27099770070 1.0000000
N P
0.10688749984 1.0000000
N D
2.83700000 1.0000000
N D
0.96800000 1.0000000
N D
0.33500000 1.0000000
N F
2.02700000 1.0000000
N F
0.68500000 1.0000000
N G
1.42700000 1.0000000
end
basis "O_Def2-QZVP" SPHERICAL
O S
116506.4690800 0.40383857939E-04
17504.3497240 0.31255139004E-03
3993.4513230 0.16341473495E-02
1133.0063186 0.68283224757E-02
369.99569594 0.24124410221E-01
133.62074349 0.72730206154E-01
52.035643649 0.17934429892
21.461939313 0.33059588895
O S
89.835051252 0.96468652996E-01
26.428010844 0.94117481120
O S
9.2822824649 1.0000000
O S
4.0947728533 1.0000000
O S
1.3255349078 1.0000000
O S
0.51877230787 1.0000000
O S
0.19772676454 1.0000000
O P
191.15255810 0.25115697705E-02
45.233356739 0.20039240864E-01
14.353465922 0.93609064762E-01
5.2422371832 0.30618127124
2.0792418599 0.67810501439
O P
0.84282371424 1.0000000
O P
0.33617694891 1.0000000
O P
0.12863997974 1.0000000
O D
3.77500000 1.0000000
O D
1.30000000 1.0000000
O D
0.44400000 1.0000000
O F
2.66600000 1.0000000
O F
0.85900000 1.0000000
O G
1.84600000 1.0000000
end
basis "F_Def2-QZVP" SPHERICAL
F S
132535.9734500 0.47387482743E-04
19758.1125880 0.37070120897E-03
4485.1996947 0.19450784713E-02
1273.8151020 0.80573291994E-02
418.93831236 0.27992880781E-01
152.55721985 0.82735120175E-01
59.821524823 0.19854169012
24.819076932 0.34860632233
F S
100.74446673 0.10505068816
30.103728290 0.94068472434
F S
10.814283272 1.0000000
F S
4.8172886770 1.0000000
F S
1.6559334213 1.0000000
F S
0.64893519582 1.0000000
F S
0.24778104545 1.0000000
F P
240.96654114 0.30389933451E-02
57.020699781 0.24357738582E-01
18.126952120 0.11442925768
6.6457404621 0.37064659853
2.6375722892 0.79791551766
F P
1.0638217200 1.0000000
F P
0.41932562750 1.0000000
F P
0.15747588299 1.0000000
F D
5.01400000 1.0000000
F D
1.72500000 1.0000000
F D
0.58600000 1.0000000
F F
3.56200000 1.0000000
F F
1.14800000 1.0000000
F G
2.37600000 1.0000000
end
basis "Ne_Def2-QZVP" SPHERICAL
Ne S
160676.2795500 0.47387482743E-04
23953.1950390 0.37070120897E-03
5437.5063711 0.19450784713E-02
1544.2741024 0.80573291994E-02
507.88814269 0.27992880781E-01
184.94847750 0.82735120175E-01
72.522952039 0.19854169012
30.088713575 0.34860632233
Ne S
120.68434940 0.10400597014
36.074294857 0.91999988986
Ne S
13.052091210 1.0000000
Ne S
5.7974783353 1.0000000
Ne S
2.0478626895 1.0000000
Ne S
0.80214571994 1.0000000
Ne S
0.30548672205 1.0000000
Ne P
498.43397466 0.43118261050E-03
118.14109217 0.36206397703E-02
38.032529735 0.18245344081E-01
14.183731950 0.65133035572E-01
5.7864190721 0.16708915089
2.4599622160 0.29268019613
Ne P
1.0421999498 1.0000000
Ne P
0.42987748916 1.0000000
Ne P
0.16889708453 1.0000000
Ne D
6.47100000 1.0000000
Ne D
2.21300000 1.0000000
Ne D
0.74700000 1.0000000
Ne F
4.65700000 1.0000000
Ne F
1.52400000 1.0000000
Ne G
2.98300000 1.0000000
end
basis "Na_Def2-QZVP" SPHERICAL
Na S
379852.2008100 0.20671384468E-04
56886.0063780 0.16070466617E-03
12942.7018380 0.84462905848E-03
3664.3017904 0.35519026029E-02
1194.7417499 0.12754034468E-01
430.98192917 0.39895462742E-01
167.83169424 0.10720154498
69.306669040 0.23339516913
29.951170886 0.36333077287
13.380791097 0.30544770974
Na S
121.74011283 0.36142427284E-01
37.044143387 0.28820961687
13.995422624 0.79337384869
Na S
5.9827797428 1.0000000
Na S
2.4830455118 1.0000000
Na S
1.0452506187 1.0000000
Na S
0.43875640383 1.0000000
Na S
0.65595633185E-01 1.0000000
Na S
0.30561925072E-01 1.0000000
Na S
0.15509064018E-01 1.0000000
Na P
690.77627017 0.37478518415E-03
163.82806121 0.31775441030E-02
52.876460769 0.16333581338E-01
19.812270493 0.59754902585E-01
8.1320378784 0.15879328812
3.4969068377 0.29049363260
1.5117244146 0.36368131139
0.64479294912 0.28195867334
Na P
0.26145823312 1.0000000
Na P
0.11704726116 1.0000000
Na P
0.40494747666E-01 1.0000000
Na P
0.15666707355E-01 1.0000000
Na D
2.9000000 1.0000000
Na D
0.2300000 1.0000000
Na D
0.0757000 1.0000000
Na F
0.1350000 1.0000000
end
basis "Mg_Def2-QZVP" SPHERICAL
Mg S
605967.7875300 0.14430176617E-04
90569.0946920 0.11249871807E-03
20574.2528440 0.59264972450E-03
5818.6284865 0.24988770424E-02
1895.6296075 0.90230775141E-02
683.45941021 0.28579919806E-01
266.18219762 0.79064453923E-01
110.11220010 0.18269337814
47.777041234 0.32157193967
21.542166149 0.35028259389
Mg S
174.12136378 0.22931111278E-01
53.484972498 0.19151777552
20.500213307 0.61155711055
Mg S
9.8056826922 1.0000000
Mg S
3.5402989348 1.0000000
Mg S
1.5450850046 1.0000000
Mg S
0.66540195432 1.0000000
Mg S
0.14355439071 1.0000000
Mg S
0.66624673468E-01 1.0000000
Mg S
0.29772648266E-01 1.0000000
Mg P
893.20460829 0.34958267428E-03
211.78258286 0.29811890111E-02
68.443200537 0.15517845758E-01
25.727265349 0.57578659557E-01
10.606634281 0.15610307853
4.5934126484 0.29230912580
2.0100469807 0.37219024072
0.87384841536 0.27578088891
Mg P
0.35615076666 1.0000000
Mg P
0.18995954356 1.0000000
Mg P
0.74580135669E-01 1.0000000
Mg P
0.29221641309E-01 1.0000000
Mg D
3.8100000 1.0000000
Mg D
0.6500000 1.0000000
Mg D
0.2000000 1.0000000
Mg D
0.0520000 1.0000000
Mg F
0.1600000 1.0000000
end
basis "Al_Def2-QZVP" SPHERICAL
Al S
754550.7826500 0.13421335886E-04
112999.3892200 0.10433210786E-03
25715.8317590 0.54841772080E-03
7283.6030283 0.23089081391E-02
2376.0008796 0.83309974593E-02
857.65468087 0.26417963653E-01
334.38922598 0.73443646426E-01
138.48504731 0.17184039139
60.150368808 0.31041980030
27.127610860 0.35669190596
Al S
225.36500065 0.21522039783E-01
69.341968124 0.18531780493
26.619335712 0.63533181245
Al S
12.349420671 1.0000000
Al S
4.5878785994 1.0000000
Al S
2.0571338103 1.0000000
Al S
0.90864549395 1.0000000
Al S
0.24226988038 1.0000000
Al S
0.11248136869 1.0000000
Al S
0.48156492817E-01 1.0000000
Al P
1489.6119522 0.20177122443E-03
353.01399267 0.17508109203E-02
114.40764069 0.94424704664E-02
43.312186111 0.36868004006E-01
18.027322216 0.10892874007
7.9675432403 0.23265901004
3.6090399541 0.34643587076
1.6456081630 0.33440809866
Al P
34.731187489 0.17823073020E-01
1.2553083630 -0.59991263926
Al P
0.73635534282 1.0000000
Al P
0.24686465559 1.0000000
Al P
0.94821971828E-01 1.0000000
Al P
0.36214165654E-01 1.0000000
Al D
1.9700000000 1.0000000
Al D
0.4370000000 1.0000000
Al D
0.1950000000 1.0000000
Al D
0.0800000000 1.0000000
Al F
0.1540000000 1.0000000
Al F
0.4010000000 1.0000000
Al G
0.3570000000 1.0000000
end
basis "Si_Def2-QZVP" SPHERICAL
Si S
918070.6956500 0.12658787192E-04
137485.2538600 0.98408387461E-04
31287.7727140 0.51731398244E-03
8861.6105697 0.21785441933E-02
2890.6943156 0.78656853716E-02
1043.4063979 0.24987553674E-01
406.80160276 0.69761818844E-01
168.48360207 0.16473362733
73.185628823 0.30285602647
32.998485420 0.36007260439
Si S
278.78751325 0.20185463814E-01
85.910228722 0.17720406747
32.992604031 0.63587860906
Si S
15.033693254 1.0000000
Si S
5.7257514773 1.0000000
Si S
2.6146521029 1.0000000
Si S
1.1757833152 1.0000000
Si S
0.35432330868 1.0000000
Si S
0.16248335806 1.0000000
Si S
0.68332457181E-01 1.0000000
Si P
1775.8850516 0.20186971126E-03
420.83786849 0.17544314655E-02
136.42290243 0.95039532290E-02
51.700991737 0.37325741590E-01
21.559456002 0.11085396329
9.5559200095 0.23756407046
4.3529819473 0.35295783750
2.0096964381 0.32885931947
Si P
46.418153780 0.25858819154E-01
1.9076417796 -0.59874865899
Si P
0.92337221587 1.0000000
Si P
0.34515720370 1.0000000
Si P
0.13656834761 1.0000000
Si P
0.52987060586E-01 1.0000000
Si D
2.64500000 1.0000000
Si D
0.608000000 1.0000000
Si D
0.272000000 1.0000000
Si D
0.113000000 1.0000000
Si F
0.212000000 1.0000000
Si F
0.541000000 1.0000000
Si G
0.461000000 1.0000000
end
basis "P_Def2-QZVP" SPHERICAL
P S
1090561.7138000 0.12142449664E-04
163316.3946100 0.94395292614E-04
37166.6074510 0.49622262177E-03
10526.8809450 0.20900040747E-02
3433.9976028 0.75489230025E-02
1239.5360480 0.24010423937E-01
483.27456199 0.67231473697E-01
200.16911586 0.15978669881
86.960394829 0.29735906782
39.211283369 0.36187171850
P S
336.75883662 0.19154721050E-01
103.72179793 0.17134079100
39.771861240 0.63689655985
P S
17.888612952 1.0000000
P S
6.9644556879 1.0000000
P S
3.2198092087 1.0000000
P S
1.4669943979 1.0000000
P S
0.47765437532 1.0000000
P S
0.21637789241 1.0000000
P S
0.90235894336E-01 1.0000000
P P
2019.6711374 0.21359172406E-03
478.60125090 0.18568771399E-02
155.14942504 0.10070690115E-01
58.816356575 0.39605153679E-01
24.544512785 0.11736067844
10.883571061 0.24950540642
4.9624791285 0.36421287984
2.3002912343 0.31764127123
P P
59.371345016 0.39432918004
3.0694590986 -6.3522960431
P P
1.0634401739 1.0000000
P P
0.45022152161 1.0000000
P P
0.18267271344 1.0000000
P P
0.71610333771E-01 1.0000000
P D
3.34300000 1.0000000
P D
0.807000000 1.0000000
P D
0.365000000 1.0000000
P D
0.154000000 1.0000000
P F
0.280000000 1.0000000
P F
0.703000000 1.0000000
P G
0.597000000 1.0000000
end
basis "S_Def2-QZVP" SPHERICAL
S S
1273410.9023000 0.11767088246E-04
190697.8300700 0.91478610166E-04
43397.8853300 0.48090078640E-03
12291.8096770 0.20257193592E-02
4009.7420824 0.73190096406E-02
1447.3531030 0.23300499900E-01
564.30102913 0.65386213610E-01
233.74506243 0.15614449910
101.56402814 0.29318563787
45.805907187 0.36287914289
S S
394.27281503 0.18753305081E-01
121.72249591 0.16870726663
46.754125963 0.63806830653
S S
20.923008254 1.0000000
S S
8.2685567800 1.0000000
S S
3.8629345671 1.0000000
S S
1.7794684781 1.0000000
S S
0.61064260103 1.0000000
S S
0.27412269445 1.0000000
S S
0.11325939107 1.0000000
S P
2189.8930459 0.23912552864E-03
518.94596592 0.20772032158E-02
168.19560151 0.11242420571E-01
63.745282788 0.44069933941E-01
26.597033077 0.12918778608
11.774251449 0.26910820167
5.3534379024 0.37855928620
2.4701911802 0.29692134655
S P
82.120288349 -0.39420318847E-01
4.9523532869 0.64048403090
S P
1.0828262029 1.0000000
S P
0.49271277356 1.0000000
S P
0.20483450942 1.0000000
S P
0.80743615716E-01 1.0000000
S D
4.15900000 1.0000000
S D
1.01900000 1.0000000
S D
0.464000000 1.0000000
S D
0.194000000 1.0000000
S F
0.335000000 1.0000000
S F
0.869000000 1.0000000
S G
0.683000000 1.0000000
end
basis "Cl_Def2-QZVP" SPHERICAL
Cl S
1467459.0095000 0.11478257194E-04
219756.1643300 0.89234299775E-04
50010.7703010 0.46911086186E-03
14164.8239180 0.19762446133E-02
4620.7465525 0.71419937783E-02
1667.8991635 0.22753219445E-01
650.29199265 0.63959782953E-01
269.38037376 0.15331059238
117.06752106 0.28986952417
52.811766843 0.36348071452
Cl S
461.42769988 0.18019457578E-01
142.12665355 0.16489442314
54.437838768 0.63891587584
Cl S
24.160770219 1.0000000
Cl S
9.7083540306 1.0000000
Cl S
4.5640696733 1.0000000
Cl S
2.1194744832 1.0000000
Cl S
0.75722365394 1.0000000
Cl S
0.33747224597 1.0000000
Cl S
0.13860775149 1.0000000
Cl P
2501.9457890 0.24242618410E-03
592.88059285 0.21079961749E-02
192.18089186 0.11432693869E-01
72.875710488 0.44956698060E-01
30.436358370 0.13197476145
13.490178902 0.27493639225
6.1478071413 0.38347236372
2.8450944820 0.28871943885
Cl P
105.39397936 -0.34311760144E-01
6.7369738513 0.64060818902
Cl P
1.2421095772 1.0000000
Cl P
0.55669714254 1.0000000
Cl P
0.23387801464 1.0000000
Cl P
0.93164490890E-01 1.0000000
Cl D
5.19100000 1.0000000
Cl D
1.27600000 1.0000000
Cl D
0.583000000 1.0000000
Cl D
0.243000000 1.0000000
Cl F
0.423000000 1.0000000
Cl F
1.08900000 1.0000000
Cl G
0.827000000 1.0000000
end
basis "Ar_Def2-QZVP" SPHERICAL
Ar S
1673421.9494000 0.11245990413E-04
250601.7537300 0.87428115798E-04
57030.9121200 0.45961641275E-03
16153.3039150 0.19363890742E-02
5269.4109288 0.69994046497E-02
1902.0315541 0.22312068196E-01
741.57677159 0.62808077697E-01
307.20901906 0.15101140997
133.52786203 0.28713661177
60.253381291 0.36385490107
Ar S
522.02426206 0.18071323116E-01
161.51290469 0.16449219884
62.126369433 0.63897334899
Ar S
27.590930012 1.0000000
Ar S
11.175528881 1.0000000
Ar S
5.2959065137 1.0000000
Ar S
2.4782798895 1.0000000
Ar S
0.91262095059 1.0000000
Ar S
0.40426067549 1.0000000
Ar S
0.16562886306 1.0000000
Ar P
2868.4504581 0.24010435121E-03
679.71869590 0.20904788665E-02
220.36758824 0.11369316839E-01
83.620439734 0.44901977398E-01
34.964322657 0.13237156770
15.525131784 0.27709277600
7.0992979806 0.38613979646
3.3021336602 0.28492925372
Ar P
128.78765667 -0.30509457751E-01
8.4357867977 0.64101621070
Ar P
1.4618661855 1.0000000
Ar P
0.64658010096 1.0000000
Ar P
0.27229295755 1.0000000
Ar P
0.10905182449 1.0000000
Ar D
6.31500000 1.0000000
Ar D
1.56200000 1.0000000
Ar D
0.715000000 1.0000000
Ar D
0.297000000 1.0000000
Ar F
0.543000000 1.0000000
Ar F
1.32500000 1.0000000
Ar G
1.00700000 1.0000000
end
basis "K_Def2-QZVP" SPHERICAL
K S
2022075.1391000 0.10144874011E-04
303044.6556800 0.78783500963E-04
69013.9384900 0.41380919674E-03
19559.2446150 0.17427571893E-02
6383.8934901 0.63004086126E-02
2305.3502858 0.20125347032E-01
899.14418101 0.56966060520E-01
372.59500133 0.13882654093
161.97635247 0.27132285414
73.085553853 0.36383620662
33.595644762 0.24724464776
K S
685.49855365 0.44367463797E-02
211.66163373 0.42502718169E-01
80.851405131 0.18467742018
35.108667236 0.29353173891
K S
14.409437283 1.0000000
K S
6.8697147262 1.0000000
K S
3.2121883687 1.0000000
K S
1.2610484365 1.0000000
K S
0.61438946301 1.0000000
K S
0.27264370973 1.0000000
K S
0.77173005207E-01 1.0000000
K S
0.40918397569E-01 1.0000000
K S
0.17055762425E-01 1.0000000
K P
3469.6649718 0.21340225970E-03
822.02356107 0.18637844836E-02
266.58406636 0.10211431546E-01
101.28048161 0.40799604728E-01
42.429490761 0.12257473393
18.912083912 0.26405833679
8.7017779030 0.38227164575
4.0854567599 0.29998812383
1.8667286060 0.78007265591E-01
K P
27.544639057 -0.58222994163E-02
9.2098893609 -0.26787531329E-01
1.7232877425 0.30666847665
0.77969303735 0.66927944165
0.34379047862 0.60376468615
K P
0.14346681918 1.0000000
K P
0.68000000000E-01 1.0000000
K P
0.32000000000E-01 1.0000000
K P
0.15300000000E-01 1.0000000
K D
1.7000000 1.0000000
K D
0.5100000 1.0000000
K D
0.1800000 1.0000000
K D
0.0540000 1.0000000
K F
0.2670000 1.0000000
end
basis "Ca_Def2-QZVP" SPHERICAL
Ca S
2433075.4304000 0.91625196182E-05
364160.4301500 0.71271617974E-04
82898.7476370 0.37433706369E-03
23499.7305400 0.15762862250E-02
7671.2245985 0.57026102580E-02
2770.2330687 0.18255738108E-01
1080.6807550 0.51906421035E-01
448.04894531 0.12791238579
194.92007727 0.25586635231
88.039793338 0.36028678275
40.645696719 0.26838462020
Ca S
779.53331918 -0.18403005509E-01
241.18856300 -0.17649440544
92.403869324 -0.77662799584
39.786090342 -1.3352155444
Ca S
18.195864278 1.0000000
Ca S
8.3321457067 1.0000000
Ca S
3.9190196209 1.0000000
Ca S
1.6667099493 1.0000000
Ca S
0.80891084908 1.0000000
Ca S
0.36174199934 1.0000000
Ca S
0.82379874526E-01 1.0000000
Ca S
0.47947864375E-01 1.0000000
Ca S
0.22308112408E-01 1.0000000
Ca P
4064.2232796 0.19780891021E-03
962.91550624 0.17307465902E-02
312.34501046 0.95298721105E-02
118.76056036 0.38387459783E-01
49.816153133 0.11679256218
22.259679401 0.25637225097
10.286094124 0.37986193747
4.8606982416 0.30805760637
2.2525682942 0.85755999942E-01
Ca P
31.467555443 -0.42441487483E-02
10.657589056 -0.19579425947E-01
2.0505555426 0.21237507422
0.94362089228 0.46277871121
0.42709067504 0.39177495728
Ca P
0.17788187209 1.0000000
Ca P
0.86000000000E-01 1.0000000
Ca P
0.41500000000E-01 1.0000000
Ca P
0.20000000000E-01 1.0000000
Ca D
16.924012098 0.35543971560E-01
4.4655403330 0.18133698335
1.4347576200 0.48002060116
Ca D
0.46552376784 1.0000000
Ca D
0.14097711082 1.0000000
Ca D
0.41467009281E-01 1.0000000
Ca F
0.3210000 1.0000000
end
basis "Sc_Def2-QZVP" SPHERICAL
Sc S
2855231.1264000 0.84862794535E-05
427433.3422100 0.65998092974E-04
97233.2185450 0.34740968058E-03
27496.2228460 0.14694099525E-02
8948.7324409 0.53410667286E-02
3221.0397292 0.17200652511E-01
1252.0534077 0.49287065332E-01
517.26093376 0.12273534550
224.33127242 0.24910183844
101.10551671 0.35884366997
46.684957855 0.27782811319
Sc S
947.75965484 0.36123019249E-02
293.07262846 0.35616224567E-01
111.70230657 0.16664064248
47.756215212 0.32531051399
Sc S
21.121984009 1.0000000
Sc S
9.7765922198 1.0000000
Sc S
4.5982699340 1.0000000
Sc S
1.9928487767 1.0000000
Sc S
0.95939954457 1.0000000
Sc S
0.42566790070 1.0000000
Sc S
0.98132196006E-01 1.0000000
Sc S
0.56894222237E-01 1.0000000
Sc S
0.25369907195E-01 1.0000000
Sc P
4611.4680242 0.19180655992E-03
1092.4666458 0.16801897753E-02
354.41923265 0.92763338425E-02
134.83390286 0.37537202735E-01
56.610873926 0.11493045217
25.336605518 0.25446811084
11.741313238 0.37993352765
5.5697268625 0.30948776388
2.5949954062 0.86972259257E-01
Sc P
35.951198081 -0.55780446917E-02
12.301020232 -0.25933825208E-01
2.3876557755 0.27489094204
1.1031823600 0.59208047142
0.50008479496 0.49113471853
Sc P
0.20796508799 1.0000000
Sc P
0.10100000000 1.0000000
Sc P
0.48000000000E-01 1.0000000
Sc P
0.23000000000E-01 1.0000000
Sc D
73.531179748 0.22506354976E-02
21.764759639 0.16377610133E-01
7.9233701690 0.63330446952E-01
3.1847889778 0.17056208548
1.3427790019 0.30119020299
Sc D
0.56149574983 1.0000000
Sc D
0.22764073650 1.0000000
Sc D
0.85211221793E-01 1.0000000
Sc D
0.35E-01 1.0000000
Sc F
1.4810000 1.0000000
Sc F
0.3450000 1.0000000
Sc F
0.1100000 1.0000000
Sc G
0.2470000 1.0000000
end
basis "Ti_Def2-QZVP" SPHERICAL
Ti S
3070548.8651000 0.86954016630E-05
460777.8864300 0.67452737727E-04
104901.2288900 0.35477293028E-03
29695.8611990 0.14977525588E-02
9678.8892688 0.54309912055E-02
3490.1877912 0.17439360524E-01
1359.2217621 0.49835634640E-01
562.42721208 0.12379633943
244.22296250 0.25057490943
110.16668710 0.35934609007
50.881903357 0.27594242664
Ti S
965.95430789 0.41773927781E-02
299.27072059 0.40277148567E-01
114.83772939 0.17898686817
49.477578954 0.31783043543
Ti S
22.982839977 1.0000000
Ti S
10.518305037 1.0000000
Ti S
4.9774390567 1.0000000
Ti S
2.1339846838 1.0000000
Ti S
1.0342457284 1.0000000
Ti S
0.46199774995 1.0000000
Ti S
0.10621264194 1.0000000
Ti S
0.54340347374E-01 1.0000000
Ti S
0.25110217385E-01 1.0000000
Ti P
5169.6755427 0.18802523596E-03
1225.0961638 0.16473458826E-02
397.60051934 0.91104554321E-02
151.36154684 0.36987450926E-01
63.613321773 0.11376329624
28.514560307 0.25345208574
13.248003298 0.38019402704
6.3048807760 0.30989136346
2.9493525821 0.87418944007E-01
Ti P
40.738772213 -0.73233793267E-02
14.062358461 -0.34282591082E-01
2.7460680961 0.35655009250
1.2713688141 0.76112035427
0.57610015545 0.62716743237
Ti P
0.23981820724 1.0000000
Ti P
0.11000000000 1.0000000
Ti P
0.50000000000E-01 1.0000000
Ti P
0.23000000000E-01 1.0000000
Ti D
89.589880075 0.21223030030E-02
26.591412960 0.15911819913E-01
9.7739715702 0.62875243121E-01
3.9625083655 0.17144170807
1.6890532654 0.30565506624
Ti D
0.71539771469 1.0000000
Ti D
0.29366677748 1.0000000
Ti D
0.11079094851 1.0000000
Ti D
0.45E-01 1.0000000
Ti F
2.0930000 1.0000000
Ti F
0.5620000 1.0000000
Ti F
0.1910000 1.0000000
Ti G
0.6340000 1.0000000
end
basis "V_Def2-QZVP" SPHERICAL
V S
3360380.0382000 0.87027840678E-05
502646.7317800 0.67786024965E-04
114247.2286700 0.35699229090E-03
32321.9726300 0.15075507352E-02
10532.9472710 0.54664377528E-02
3798.3004439 0.17547310839E-01
1479.6094715 0.50106594778E-01
612.57405507 0.12431296066
266.22103326 0.25117026883
120.21980126 0.35926015903
55.591180848 0.27505075685
V S
1082.4768635 0.39326847695E-02
334.94462061 0.38298477998E-01
128.31559026 0.17259908827
55.311589616 0.31287423870
V S
25.108383036 1.0000000
V S
11.667553242 1.0000000
V S
5.5372073270 1.0000000
V S
2.3781007618 1.0000000
V S
1.1506947329 1.0000000
V S
0.51283991040 1.0000000
V S
0.11625711449 1.0000000
V S
0.58272785598E-01 1.0000000
V S
0.26662312245E-01 1.0000000
V P
5782.8035005 0.18344743045E-03
1369.9392282 0.16095217453E-02
444.53147129 0.89242268749E-02
169.25617556 0.36375182379E-01
71.168730031 0.11246803294
31.933358374 0.25226107794
14.865336779 0.38039695005
7.0921740091 0.31068797325
3.3281157846 0.88141200458E-01
V P
45.842906017 -0.56661391945E-02
15.940339016 -0.26718979445E-01
3.1257155025 0.27354632707
1.4485867558 0.57972883053
0.65577902825 0.47601110515
V P
0.27311626644 1.0000000
V P
0.12200000000 1.0000000
V P
0.55000000000E-01 1.0000000
V P
0.25000000000E-01 1.0000000
V D
103.95047414 0.21007158819E-02
30.901688665 0.16015244877E-01
11.420321145 0.64127456940E-01
4.6573272292 0.17488905695
1.9963682623 0.31003778048
V D
0.84967249531 1.0000000
V D
0.34953221876 1.0000000
V D
0.13165588233 1.0000000
V D
0.52E-01 1.0000000
V F
2.9330000 1.0000000
V F
0.8310000 1.0000000
V F
0.2570000 1.0000000
V G
1.0090000 1.0000000
end
basis "Cr_Def2-QZVP" SPHERICAL
Cr S
3637838.6820000 0.87693297699E-05
544864.4610000 0.68169050223E-04
123997.5507900 0.35844590272E-03
35116.7331660 0.15117006948E-02
11455.7022980 0.54731929774E-02
4135.9906712 0.17539430107E-01
1613.2513581 0.50004870927E-01
668.77932380 0.12393518958
291.01365155 0.25039606407
131.57328167 0.35870470429
60.924567928 0.27581148880
Cr S
1196.2899601 0.77368642037E-02
369.76947592 0.75837835399E-01
141.54426084 0.34435148637
60.999228765 0.63249297923
Cr S
27.599113358 1.0000000
Cr S
12.882112056 1.0000000
Cr S
6.1247513721 1.0000000
Cr S
2.6332895309 1.0000000
Cr S
1.2708482289 1.0000000
Cr S
0.56483575923 1.0000000
Cr S
0.12596808943 1.0000000
Cr S
0.62045607277E-01 1.0000000
Cr S
0.28144312720E-01 1.0000000
Cr P
6395.8781792 0.18104788151E-03
1515.1701574 0.15893658935E-02
491.70538681 0.88258739429E-02
187.28416675 0.36068946983E-01
78.800346444 0.11189649648
35.396291693 0.25202239843
16.509278879 0.38082266430
7.8947396863 0.31035222437
3.7136414465 0.87980310362E-01
Cr P
51.259312534 -0.60542038165E-02
17.934932523 -0.28761764001E-01
3.5257174218 0.29087768170
1.6339163906 0.61267525056
0.73852413834 0.50126035018
Cr P
0.30752368193 1.0000000
Cr P
0.13500000000 1.0000000
Cr P
0.59000000000E-01 1.0000000
Cr P
0.26000000000E-01 1.0000000
Cr D
118.24986288 0.21012757435E-02
35.193935700 0.16212269500E-01
13.057816022 0.65581852668E-01
5.3485602844 0.17849601449
2.3004233713 0.31376763016
Cr D
0.98114328305 1.0000000
Cr D
0.40334183206 1.0000000
Cr D
0.15135589551 1.0000000
Cr D
0.60E-01 1.0000000
Cr F
3.7330000 1.0000000
Cr F
1.1470000 1.0000000
Cr F
0.3660000 1.0000000
Cr G
1.3820000 1.0000000
end
basis "Mn_Def2-QZVP" SPHERICAL
Mn S
4289357.6441000 0.79360554972E-05
636361.0028500 0.62542986761E-04
143637.2756900 0.33226388724E-03
40406.3454320 0.14130009568E-02
13104.3634170 0.51560918319E-02
4705.0664255 0.16659574919E-01
1825.7125432 0.47908083403E-01
753.33816229 0.11994903752
326.47253285 0.24550296959
147.10300670 0.35822739571
67.987226869 0.28295764442
Mn S
1300.7266717 0.76025154141E-02
402.72027544 0.74365109808E-01
154.38971348 0.33780474819
66.443384613 0.62779331746
Mn S
30.975316006 1.0000000
Mn S
14.222980890 1.0000000
Mn S
6.7598265074 1.0000000
Mn S
2.9087083287 1.0000000
Mn S
1.3966507792 1.0000000
Mn S
0.61792624091 1.0000000
Mn S
0.13439483715 1.0000000
Mn S
0.65195053803E-01 1.0000000
Mn S
0.29415713624E-01 1.0000000
Mn P
6483.2629658 0.20479778890E-03
1556.7134859 0.17525750185E-02
509.73925460 0.95798802458E-02
195.28408089 0.38681362983E-01
82.542547525 0.11832401588
37.212076731 0.26168459627
17.425804462 0.38400628821
8.3691376962 0.29704166759
3.9409000444 0.78263290323E-01
Mn P
57.202741010 -0.47749099800E-02
20.090935947 -0.22989729915E-01
3.9357553763 0.23197065881
1.8181984012 0.48435204043
0.81881535281 0.39159479004
Mn P
0.34038359193 1.0000000
Mn P
0.15000000000 1.0000000
Mn P
0.63000000000E-01 1.0000000
Mn P
0.27000000000E-01 1.0000000
Mn D
200.40254535 0.89549560240E-03
59.898225773 0.76257630942E-02
22.810570167 0.34523224226E-01
9.5874142097 0.10552676975
4.2933710910 0.22575377683
1.9537618373 0.32766533667
Mn D
0.87378873598 1.0000000
Mn D
0.37597748904 1.0000000
Mn D
0.14811547592 1.0000000
Mn D
0.60E-01 1.0000000
Mn F
4.3530000 1.0000000
Mn F
1.3260000 1.0000000
Mn F
0.4080000 1.0000000
Mn G
1.7550000 1.0000000
end
basis "Fe_Def2-QZVP" SPHERICAL
Fe S
4313154.4338000 0.86712290122E-05
645875.0825300 0.67423150519E-04
146981.8769800 0.35448747955E-03
41630.6150440 0.14948285557E-02
13580.6201090 0.54136698440E-02
4902.0620613 0.17362460824E-01
1911.2900837 0.49566574059E-01
791.99837852 0.12309089705
344.54799181 0.24936705764
155.78722730 0.35858414677
72.179380315 0.27738221642
Fe S
1417.9125091 0.74871631942E-02
439.23184195 0.73337584435E-01
168.51006820 0.33383143870
72.776269412 0.62022524641
Fe S
32.752961774 1.0000000
Fe S
15.434336101 1.0000000
Fe S
7.3639318205 1.0000000
Fe S
3.1698832880 1.0000000
Fe S
1.5243708395 1.0000000
Fe S
0.67496281152 1.0000000
Fe S
0.14718566032 1.0000000
Fe S
0.70082216629E-01 1.0000000
Fe S
0.31208269419E-01 1.0000000
Fe P
7709.0587627 0.17711229843E-03
1826.4666323 0.15560056795E-02
592.84368362 0.86629536960E-02
225.93763245 0.35565954156E-01
95.164758890 0.11098847278
42.823132375 0.25177796624
20.036286581 0.38166911079
9.6159346283 0.30963598261
4.5393538787 0.87558276626E-01
Fe P
62.997519003 -0.50910388724E-02
22.262748731 -0.24540463235E-01
4.3900064942 0.24345605487
2.0328913928 0.50781898425
0.91592621576 0.41214895672
Fe P
0.38036653507 1.0000000
Fe P
0.1600000 1.0000000
Fe P
0.0670000 1.0000000
Fe P
0.0280000 1.0000000
Fe D
218.33430163 0.93700006628E-03
65.256292616 0.80008769378E-02
24.866944817 0.36305286587E-01
10.473399301 0.11057189871
4.6947005007 0.23219588596
2.1315982534 0.32922859685
Fe D
0.94748004605 1.0000000
Fe D
0.40346488831 1.0000000
Fe D
0.15687414728 1.0000000
Fe D
0.62E-01 1.0000000
Fe F
5.1030000 1.0000000
Fe F
1.5980000 1.0000000
Fe F
0.5050000 1.0000000
Fe G
2.1280000 1.0000000
end
basis "Co_Def2-QZVP" SPHERICAL
Co S
4658206.5032000 0.86609506454E-05
697560.8745300 0.67336300186E-04
158759.8712400 0.35399044899E-03
44969.0993790 0.14926384309E-02
14670.7142470 0.54053095095E-02
5295.8947250 0.17335233605E-01
2065.0581167 0.49486641301E-01
855.90627750 0.12289351961
372.48747255 0.24903230028
168.50576608 0.35838320259
78.128761566 0.27777974150
Co S
1534.5149885 0.74464372833E-02
475.52976096 0.72993601986E-01
182.54836839 0.33243104986
78.916467177 0.61900490005
Co S
35.500865522 1.0000000
Co S
16.790414486 1.0000000
Co S
8.0240232510 1.0000000
Co S
3.4571682964 1.0000000
Co S
1.6599835391 1.0000000
Co S
0.73380022453 1.0000000
Co S
0.15878613103 1.0000000
Co S
0.74535659476E-01 1.0000000
Co S
0.32867351695E-01 1.0000000
Co P
8425.4331352 0.17491775490E-03
1995.8758452 0.15378901702E-02
647.76765681 0.85752453448E-02
246.88261214 0.35295266911E-01
104.00952246 0.11050007672
46.827478138 0.25160924538
21.934444535 0.38209003019
10.540499528 0.30947119879
4.9820419385 0.87436873012E-01
Co P
69.270787130 -0.61172424428E-02
24.583977935 -0.29655043898E-01
4.8562258878 0.29163333190
2.2480916102 0.60629408335
1.0114285977 0.49057440018
Co P
0.41919905455 1.0000000
Co P
0.1750000 1.0000000
Co P
0.0730000 1.0000000
Co P
0.0300000 1.0000000
Co D
237.58450966 0.97593282671E-03
71.086896302 0.83432571945E-02
27.119080683 0.37958471100E-01
11.448239054 0.11522936171
5.1391806672 0.23843467913
2.3323492099 0.33205699955
Co D
1.0338662062 1.0000000
Co D
0.43785146294 1.0000000
Co D
0.16895004948 1.0000000
Co D
0.66E-01 1.0000000
Co F
5.9750000 1.0000000
Co F
1.9030000 1.0000000
Co F
0.5940000 1.0000000
Co G
2.5000000 1.0000000
end
basis "Ni_Def2-QZVP" SPHERICAL
Ni S
5037649.9532000 0.86072778771E-05
754246.3941800 0.66935354750E-04
171644.1601000 0.35190801168E-03
48617.2302860 0.14839082715E-02
15860.9617950 0.53736344264E-02
5726.0018653 0.17233376287E-01
2232.9547317 0.49211476915E-01
925.49649101 0.12232504536
402.75336913 0.24829251588
182.19422856 0.35825476194
84.494109788 0.27881865553
Ni S
1678.0564586 0.82462870895E-02
519.21358326 0.81505940361E-01
198.95881607 0.37495727651
85.901180703 0.70841743832
Ni S
38.435760123 1.0000000
Ni S
18.252349351 1.0000000
Ni S
8.7283616939 1.0000000
Ni S
3.7616245662 1.0000000
Ni S
1.8028217338 1.0000000
Ni S
0.79507140513 1.0000000
Ni S
0.17031720284 1.0000000
Ni S
0.78971236177E-01 1.0000000
Ni S
0.34503486750E-01 1.0000000
Ni P
9156.5701453 0.17346418360E-03
2169.0239526 0.15257220493E-02
703.98918991 0.85163281036E-02
268.36293215 0.35117466952E-01
113.10288796 0.11020275383
50.955539222 0.25162601670
23.896708209 0.38246389853
11.498241522 0.30907230267
5.4410908056 0.87194377415E-01
Ni P
75.938560736 -0.74635546629E-02
27.037350184 -0.36453401627E-01
5.3404687432 0.35633549406
2.4700181361 0.73774121992
1.1095029064 0.59439383024
Ni P
0.45899767101 1.0000000
Ni P
0.1870000 1.0000000
Ni P
0.0762000 1.0000000
Ni P
0.0310000 1.0000000
Ni D
258.11131142 0.23726274275E-02
77.254891371 0.20330132784E-01
29.500240033 0.92748486665E-01
12.477446945 0.28082284560
5.6070455111 0.57392657880
2.5427744163 0.78766058527
Ni D
1.1238296774 1.0000000
Ni D
0.47361171459 1.0000000
Ni D
0.18161858319 1.0000000
Ni D
0.71E-01 1.0000000
Ni F
6.7580000 1.0000000
Ni F
2.1740000 1.0000000
Ni F
0.6810000 1.0000000
Ni G
2.8720000 1.0000000
end
basis "Cu_Def2-QZVP" SPHERICAL
Cu S
5056467.8898000 0.93501916365E-05
759457.8383500 0.72323443222E-04
173524.8849700 0.37813833845E-03
49327.2599880 0.15870129862E-02
16144.1499300 0.57220685294E-02
5844.5964680 0.18268390048E-01
2284.6812739 0.51893720863E-01
948.88232514 0.12796192366
413.66215455 0.25629891036
187.38942059 0.36064416138
86.872771648 0.26833664660
Cu S
1744.0598287 0.88587079141E-02
540.93295513 0.86522785813E-01
207.99736224 0.38932285258
90.475793036 0.69777199902
Cu S
38.869687699 1.0000000
Cu S
18.974829147 1.0000000
Cu S
9.0953644635 1.0000000
Cu S
3.8330020174 1.0000000
Cu S
1.8198891499 1.0000000
Cu S
0.79068098393 1.0000000
Cu S
0.14914142106 1.0000000
Cu S
0.72448090592E-01 1.0000000
Cu S
0.30959925368E-01 1.0000000
Cu P
9720.4614555 0.17828803512E-03
2302.7557452 0.15678108633E-02
747.48498314 0.87470094509E-02
285.00132623 0.36044549301E-01
120.15121609 0.11287209053
54.145261156 0.25647377341
25.406033563 0.38512918379
12.224331465 0.30316512356
5.7638720668 0.81677218969E-01
Cu P
83.210837217 -0.63530359993E-02
29.694779129 -0.31383834666E-01
5.8248516206 0.30930039753
2.6746181180 0.63583925938
1.1841836775 0.50946045967
Cu P
0.48043583535 1.0000000
Cu P
0.1870000 1.0000000
Cu P
0.0762000 1.0000000
Cu P
0.0310000 1.0000000
Cu D
249.54025080 0.12432881244E-02
74.683914534 0.10456901995E-01
28.392717116 0.46451241249E-01
11.955968430 0.13541359729
5.3210744624 0.25852899978
2.3661189459 0.33168127635
Cu D
1.0131863994 1.0000000
Cu D
0.40710035940 1.0000000
Cu D
0.14742541032 1.0000000
Cu D
0.71E-01 1.0000000
Cu F
6.9620000 1.0000000
Cu F
2.2330000 1.0000000
Cu F
0.7040000 1.0000000
Cu G
3.2450000 1.0000000
end
basis "Zn_Def2-QZVP" SPHERICAL
Zn S
5742307.1507000 0.86864381562E-05
861450.7879000 0.67364668570E-04
196346.0586600 0.35349715135E-03
55682.8707370 0.14884153943E-02
18183.9023940 0.53840916617E-02
6569.6448019 0.17252738209E-01
2563.5613276 0.49238679132E-01
1063.1147176 0.12235812174
462.89771078 0.24835390245
209.52821049 0.35830632832
97.240787991 0.27880259960
Zn S
1929.2689992 0.83077002177E-02
598.07122307 0.81882590163E-01
229.69667336 0.37588060221
99.416819228 0.71067260445
Zn S
44.241101421 1.0000000
Zn S
21.194367113 1.0000000
Zn S
10.158731597 1.0000000
Zn S
4.3746176158 1.0000000
Zn S
2.0901489071 1.0000000
Zn S
0.91869136437 1.0000000
Zn S
0.19278660606 1.0000000
Zn S
0.87329915171E-01 1.0000000
Zn S
0.37552217126E-01 1.0000000
Zn P
10690.4451070 0.17142867222E-03
2532.3159340 0.15088012830E-02
821.94295003 0.84368777910E-02
313.42757800 0.34898103208E-01
132.18314247 0.10993617353
59.620554387 0.25207277070
28.019488868 0.38325657524
13.511704850 0.30787091255
6.4053711253 0.86411696761E-01
Zn P
89.981131918 -0.96262847843E-02
32.241767106 -0.47509407258E-01
6.3809448581 0.45834100431
2.9477928353 0.94473799128
1.3200854955 0.75923464871
Zn P
0.54424674445 1.0000000
Zn P
0.25799971797 1.0000000
Zn P
0.92863192359E-01 1.0000000
Zn P
0.34059341410E-01 1.0000000
Zn D
305.22298937 0.27359792434E-02
91.468273202 0.23585229776E-01
34.986985968 0.10858422440
14.849415187 0.32843594226
6.6858545707 0.66180235634
3.0309412620 0.89165339320
Zn D
1.3355050671 1.0000000
Zn D
0.55883176392 1.0000000
Zn D
0.21180799287 1.0000000
Zn D
0.83E-01 1.0000000
Zn F
8.0200000 1.0000000
Zn F
2.6140000 1.0000000
Zn F
0.8360000 1.0000000
Zn G
3.6170000 1.0000000
end
basis "Ga_Def2-QZVP" SPHERICAL
Ga S
6623802.0274000 0.79091326051E-05
987904.0707500 0.61835727406E-04
224132.0589900 0.32636322451E-03
63315.1929430 0.13810365049E-02
20611.3127020 0.50153772104E-02
7429.1672482 0.16130936803E-01
2894.2071720 0.46240827188E-01
1198.9915786 0.11579099571
521.82003812 0.23834840794
236.27549237 0.35374255971
109.98395671 0.29055721918
Ga S
2101.2587253 0.83039611523E-02
650.97022519 0.82254127688E-01
250.22438356 0.38021717478
108.17616625 0.74503594690
Ga S
51.057486710 1.0000000
Ga S
23.647474527 1.0000000
Ga S
11.361701144 1.0000000
Ga S
5.0178135897 1.0000000
Ga S
2.4102674998 1.0000000
Ga S
1.0741046685 1.0000000
Ga S
0.25745075831 1.0000000
Ga S
0.12175227548 1.0000000
Ga S
0.52360599017E-01 1.0000000
Ga P
14711.7504830 0.11130990649E-03
3482.1451716 0.98495921142E-03
1130.2186655 0.55854182058E-02
431.54093448 0.23682413047E-01
182.41723648 0.78211587173E-01
82.706753603 0.19503829929
39.228128772 0.34131988495
19.201979939 0.35718665135
9.5056966689 0.16395955052
Ga P
92.615613022 -0.85848284169E-01
33.750148165 -0.39435019538
Ga P
7.3482283015 0.37941606569
3.7813384844 0.71306291866
2.3145183128 0.43210001481
0.80346859715 0.25838122797
Ga P
1.5423710087 1.0000000
Ga P
0.32910239639 1.0000000
Ga P
0.11834088831 1.0000000
Ga P
0.41627877699E-01 1.0000000
Ga D
363.49565218 0.87402299276E-03
109.01749589 0.76751934098E-02
41.866430715 0.36388975341E-01
17.879279894 0.11325183017
8.1201893671 0.23770881294
3.7360611356 0.33306060389
1.6826812549 0.33130613756
Ga D
0.72655790500 1.0000000
Ga D
0.28498585079 1.0000000
Ga D
0.1120000 1.0000000
Ga F
0.18100000000 1.0000000
Ga F
0.47100000000 1.0000000
Ga G
0.40320000000 1.0000000
end
basis "Ge_Def2-QZVP" SPHERICAL
Ge S
7233056.0346000 0.76638751457E-05
1082886.1731000 0.59603601369E-04
246481.4695900 0.31319088031E-03
69862.4269550 0.13194051561E-02
22815.8096620 0.47736099191E-02
8246.5369297 0.15319250467E-01
3219.9367257 0.43900870673E-01
1336.5743706 0.11028573632
582.87737501 0.22912630489
264.59511360 0.34779259246
123.77823320 0.29968722223
Ge S
2311.1055804 0.75033084731E-02
716.27089868 0.74778386626E-01
275.45330910 0.35092882302
118.93292565 0.72055989686
Ge S
58.435699085 1.0000000
Ge S
26.261575973 1.0000000
Ge S
12.664880671 1.0000000
Ge S
5.7269548505 1.0000000
Ge S
2.7555023203 1.0000000
Ge S
1.2432886754 1.0000000
Ge S
0.33107183846 1.0000000
Ge S
0.15964081368 1.0000000
Ge S
0.68463178923E-01 1.0000000
Ge P
16555.7110740 0.10199370391E-03
3914.9903745 0.90504190546E-03
1269.4766518 0.51558490762E-02
484.35437789 0.22010335708E-01
204.64985822 0.73434798827E-01
92.791032094 0.18608955294
44.055060255 0.33330981945
21.601319931 0.36229776246
10.732169233 0.17765186263
Ge P
100.88933962 -0.11146182144
36.640254741 -0.52324324314
Ge P
8.0343224115 0.31484763263
4.5613438333 0.38737744790
3.1794882223 0.50034353638
0.92612041457 0.22656707948
Ge P
1.7977040907 1.0000000
Ge P
0.41386865432 1.0000000
Ge P
0.15830798709 1.0000000
Ge P
0.57877035911E-01 1.0000000
Ge D
420.99565921 0.78212192196E-03
126.36209818 0.69560123831E-02
48.661473548 0.33712188323E-01
20.880325527 0.10717291194
9.5418229355 0.23161030141
4.4353653868 0.33390954301
2.0285421942 0.33720676378
Ge D
0.89484935267 1.0000000
Ge D
0.35786074334 1.0000000
Ge D
0.1400000 1.0000000
Ge F
0.54920000000 1.0000000
Ge F
0.21900000000 1.0000000
Ge G
0.46810000000 1.0000000
end
basis "As_Def2-QZVP" SPHERICAL
As S
8217482.6198000 0.70590618422E-05
1230500.3720000 0.54880889611E-04
280225.8664800 0.28809164698E-03
79482.5094150 0.12129779464E-02
25963.7833510 0.43914559880E-02
9381.4010193 0.14125362961E-01
3660.4911972 0.40657915618E-01
1518.2356024 0.10300382633
661.80098920 0.21730077101
300.58642127 0.33995751412
141.11137296 0.31088634077
As S
2577.0870580 0.70752991980E-02
798.07872277 0.71383615256E-01
306.57574948 0.34287024634
132.27558802 0.74361403413
As S
67.448702235 1.0000000
As S
29.209180441 1.0000000
As S
14.156509326 1.0000000
As S
6.5561506682 1.0000000
As S
3.1392847238 1.0000000
As S
1.4294631050 1.0000000
As S
0.41103390885 1.0000000
As S
0.20032453310 1.0000000
As S
0.85669928850E-01 1.0000000
As P
25198.5042780 0.54758168372E-04
5972.5601381 0.48572462452E-03
1941.9123183 0.27908085625E-02
743.59381104 0.12201505962E-01
315.63828052 0.42666285138E-01
143.96878925 0.11870919141
69.068683164 0.24909407023
34.254305629 0.36061356903
17.371746759 0.29392241832
8.7634555628 0.97829057366E-01
As P
228.49024582 -0.24900140765E-02
86.313555488 -0.19482515843E-01
36.751366267 -0.61495071038E-01
8.5365149464 0.47258065062
4.1935128599 1.0236065079
As P
2.0464980417 1.0000000
As P
0.98000000000 1.0000000
As P
0.40534340618 1.0000000
As P
0.16655070471 1.0000000
As P
0.65981706123E-01 1.0000000
As D
479.32599612 0.71722800196E-03
143.96064855 0.64419223046E-02
55.548909224 0.31776498964E-01
23.927581006 0.10276249168
10.988194172 0.22710952843
5.1489356262 0.33477474118
2.3836810892 0.34175986071
As D
1.0688204667 1.0000000
As D
0.43305693742 1.0000000
As D
0.1700000 1.0000000
As F
0.26400000000 1.0000000
As F
0.64400000000 1.0000000
As G
0.54650000000 1.0000000
end
basis "Se_Def2-QZVP" SPHERICAL
Se S
9520446.7743000 0.63309690150E-05
1424984.0802000 0.49267697990E-04
324127.5768200 0.25920249744E-03
91774.8769500 0.10943145743E-02
29932.7257250 0.39706139067E-02
10804.6179050 0.12801187916E-01
4214.0134779 0.36980379417E-01
1747.8116633 0.94461349896E-01
762.12160878 0.20274705434
346.45604141 0.32878956424
163.11569304 0.32300252609
Se S
2614.5153067 0.79113928518E-02
818.68552756 0.77187739408E-01
318.63398991 0.35672061949
139.04844125 0.75846750004
Se S
78.348734788 1.0000000
Se S
31.704290663 1.0000000
Se S
15.505859269 1.0000000
Se S
7.3227423625 1.0000000
Se S
3.4969483549 1.0000000
Se S
1.6121546085 1.0000000
Se S
0.49587158541 1.0000000
Se S
0.24092138175 1.0000000
Se S
0.10231739397 1.0000000
Se P
25360.2156150 0.60531790911E-04
5993.7896610 0.53987774437E-03
1943.0741755 0.31130456170E-02
742.35316156 0.13599674694E-01
314.62114597 0.47298958377E-01
143.34748044 0.12981487726
68.673617552 0.26569982215
34.013554117 0.36723195311
17.198099621 0.27478356345
8.5830329629 0.79256169683E-01
Se P
236.58209146 -0.12271649354E-02
90.576183214 -0.92584627774E-02
39.086689301 -0.28428728384E-01
9.3084344018 0.21201102192
4.6169923084 0.47117589805
Se P
2.2653477506 1.0000000
Se P
1.0800000000 1.0000000
Se P
0.47939328581 1.0000000
Se P
0.19619983845 1.0000000
Se P
0.76256339275E-01 1.0000000
Se D
539.48700124 0.66722955533E-03
162.13394435 0.60399330928E-02
62.661795641 0.30238666507E-01
27.077272889 0.99267892065E-01
12.483003929 0.22358036310
5.8864623136 0.33574682762
2.7519131105 0.34554856483
Se D
1.2500769617 1.0000000
Se D
0.51172841843 1.0000000
Se D
0.2000000 1.0000000
Se F
0.28400000000 1.0000000
Se F
0.70970000000 1.0000000
Se G
0.57300000000 1.0000000
end
basis "Br_Def2-QZVP" SPHERICAL
Br S
10629044.2640000 0.59322104325E-05
1591918.2739000 0.46118980689E-04
362333.9843700 0.24244612378E-03
102643.1114100 0.10231422748E-02
33489.8466680 0.37121984175E-02
12091.2471900 0.11978107933E-01
4716.1908789 0.34682692842E-01
1956.1598080 0.89068331264E-01
853.08595848 0.19330124567
387.96633666 0.32071144956
182.85156613 0.32996797574
Br S
3240.4086421 0.65905194070E-02
1000.4631935 0.68439609656E-01
383.37301682 0.34495478668
166.03929698 0.82315542085
Br S
87.919906994 1.0000000
Br S
35.675840068 1.0000000
Br S
17.543657842 1.0000000
Br S
8.4473660433 1.0000000
Br S
3.9666180616 1.0000000
Br S
1.8356815987 1.0000000
Br S
0.59084778776 1.0000000
Br S
0.28863218421 1.0000000
Br S
0.12153380537 1.0000000
Br P
26566.4765790 0.62073657410E-04
6290.5088566 0.55131636217E-03
2043.3178410 0.31680110980E-02
781.67221007 0.13816597290E-01
331.51078945 0.48018539681E-01
151.09198667 0.13162015183
72.395278166 0.26860052203
35.869510844 0.36827391093
18.139906191 0.27108612944
9.0466688944 0.76215338633E-01
Br P
253.71822146 -0.13729169381E-02
97.250818058 -0.10393811185E-01
42.034897960 -0.32204214612E-01
9.9685673555 0.24224770086
4.9395854745 0.53557868398
Br P
2.4382845475 1.0000000
Br P
1.1800000000 1.0000000
Br P
0.51047564965 1.0000000
Br P
0.21215851928 1.0000000
Br P
0.83943604990E-01 1.0000000
Br D
601.44434484 0.62783723765E-03
180.85718640 0.57205157153E-02
69.986806340 0.29002521527E-01
30.324710300 0.96446989766E-01
14.027909238 0.22065825870
6.6511702082 0.33657642375
3.1354168338 0.34872040582
Br D
1.4393591843 1.0000000
Br D
0.59350441438 1.0000000
Br D
0.2300000 1.0000000
Br F
0.34070000000 1.0000000
Br F
0.82570000000 1.0000000
Br G
0.64910000000 1.0000000
end
basis "Kr_Def2-QZVP" SPHERICAL
Kr S
11713823.0080000 0.56915790360E-05
1755253.3979000 0.44214471278E-04
399717.4192400 0.23227813842E-03
113285.7926000 0.97973661050E-03
36977.2052930 0.35537627541E-02
13355.0365800 0.11468673282E-01
5210.9012988 0.33241627469E-01
2162.1137020 0.85620725674E-01
943.29291023 0.18708766876
429.20724331 0.31497583326
202.40720840 0.33406191042
Kr S
3260.4985521 0.73091509287E-02
1011.1069716 0.74040355445E-01
392.44359273 0.35414962222
173.21702132 0.80188286115
Kr S
96.619988467 1.0000000
Kr S
38.158284867 1.0000000
Kr S
18.959517570 1.0000000
Kr S
9.2505996199 1.0000000
Kr S
4.3486517621 1.0000000
Kr S
2.0380324209 1.0000000
Kr S
0.69110152540 1.0000000
Kr S
0.33506065143 1.0000000
Kr S
0.14074441124 1.0000000
Kr P
28609.3357670 0.60526369543E-04
6773.1236364 0.53786288403E-03
2199.8011079 0.30935356550E-02
841.50201590 0.13514318412E-01
356.92110288 0.47090086910E-01
162.71174351 0.12960370449
78.004264994 0.26607435646
38.682579997 0.36775851233
19.589158685 0.27406903542
9.7990863417 0.78773352304E-01
Kr P
261.37786869 -0.16397212361E-02
100.09932146 -0.12034797573E-01
44.012139363 -0.34891485263E-01
10.854010739 0.25212650561
5.4351930182 0.57400781830
Kr P
2.7062805542 1.0000000
Kr P
1.3195633408 1.0000000
Kr P
0.58004455967 1.0000000
Kr P
0.24329976264 1.0000000
Kr P
0.96823725087E-01 1.0000000
Kr D
665.35057386 0.59588702935E-03
200.17995366 0.54594260457E-02
77.545085570 0.27980992479E-01
33.677854345 0.94119165910E-01
15.624928334 0.21825215619
7.4427867423 0.33739971242
3.5336073535 0.35141418853
Kr D
1.6363725142 1.0000000
Kr D
0.67845684728 1.0000000
Kr D
0.2700000 1.0000000
Kr F
0.41300000000 1.0000000
Kr F
0.95570000000 1.0000000
Kr G
0.73950000000 1.0000000
end
basis "Rb_Def2-QZVP" SPHERICAL
Rb S
7.4744618040 0.26999390986
6.7296180594 -0.42624989529
Rb S
2.7822883445 1.0000000
Rb S
0.53494544647 1.0000000
Rb S
0.22522959349 1.0000000
Rb S
0.50765580412E-01 1.0000000
Rb S
0.26940281781E-01 1.0000000
Rb S
0.13051395489E-01 1.0000000
Rb P
5.9998960731 0.54568549670E-01
3.2040784712 -0.26447792498
0.86991979950 0.50033505958
0.44104169728 0.75243449327
Rb P
0.22139898232 1.0000000
Rb P
0.10679039696 1.0000000
Rb P
0.33292658822E-01 1.0000000
Rb P
0.12847003750E-01 1.0000000
Rb D
4.6530655240 -0.11653388661E-02
0.44914033653 0.15584297068
Rb D
0.10089577190 1.0000000
Rb D
0.27432280711E-01 1.0000000
Rb D
0.95353625581E-02 1.0000000
Rb F
0.8524500 1.0000000
end
basis "Sr_Def2-QZVP" SPHERICAL
Sr S
11.000000000 -0.26157031021
9.9000000000 0.36446668395
Sr S
2.8771178206 1.0000000
Sr S
0.63364987829 1.0000000
Sr S
0.28588739731 1.0000000
Sr S
0.61938540840E-01 1.0000000
Sr S
0.31237518881E-01 1.0000000
Sr S
0.16266139051E-01 1.0000000
Sr P
7.6233499793 0.71548409039E-01
3.6643075442 -0.44232262175
0.97809648234 0.55690782709
0.77815253363 0.63437348922
Sr P
0.40666316828 1.0000000
Sr P
0.18725455934 1.0000000
Sr P
0.56304594427E-01 1.0000000
Sr P
0.21826701680E-01 1.0000000
Sr D
4.3003648126 -0.43567751655E-02
0.84876551534 0.13176477946
Sr D
0.29200562252 1.0000000
Sr D
0.94733990946E-01 1.0000000
Sr D
0.30479894317E-01 1.0000000
Sr F
0.9954000 1.0000000
end
basis "Y_Def2-QZVP" SPHERICAL
Y S
12.000000000 -0.27445870024
10.800000000 0.37995468727
Y S
3.1007372195 1.0000000
Y S
0.74155427570 1.0000000
Y S
0.34176775775 1.0000000
Y S
0.79428797018E-01 1.0000000
Y S
0.43308336524E-01 1.0000000
Y S
0.21593224872E-01 1.0000000
Y P
8.0336135138 0.73041700172E-01
4.0181723477 -0.41610436192
1.1052105890 0.55451897342
0.83219316692 0.62307196069
Y P
0.44762676666 1.0000000
Y P
0.20523347112 1.0000000
Y P
0.55045561759E-01 1.0000000
Y P
0.22603027453E-01 1.0000000
Y D
13.755105347 0.23830583863E-02
3.9629908552 -0.25068021047E-01
1.3427449755 0.22348991872
0.62579248108 0.55237929771
Y D
0.27632363958 1.0000000
Y D
0.11706987754 1.0000000
Y D
0.46601501035E-01 1.0000000
Y F
0.7629100 1.0000000
Y F
0.2651500 1.0000000
Y F
0.0921500 1.0000000
Y G
0.1114900 1.0000000
end
basis "Zr_Def2-QZVP" SPHERICAL
Zr S
13.000000000 0.30219052022
11.750000000 -0.41145056914
Zr S
3.3679085035 1.0000000
Zr S
0.83813257389 1.0000000
Zr S
0.39094081796 1.0000000
Zr S
0.12165103956 1.0000000
Zr S
0.68995924030E-01 1.0000000
Zr S
0.28131941438E-01 1.0000000
Zr P
8.6639962104 0.73773984271E-01
4.4109566148 -0.40022747074
1.2360133871 0.54947233625
0.87445820593 0.61937721413
Zr P
0.47713887642 1.0000000
Zr P
0.21764845261 1.0000000
Zr P
0.57837163627E-01 1.0000000
Zr P
0.20242456645E-01 1.0000000
Zr D
14.106535710 0.29285547494E-02
5.0597471810 -0.19680100129E-01
1.4340490314 0.24763912308
0.65933129072 0.53572735030
Zr D
0.28894952351 1.0000000
Zr D
0.12160731860 1.0000000
Zr D
0.48470078407E-01 1.0000000
Zr F
1.1417100 1.0000000
Zr F
0.3926100 1.0000000
Zr F
0.1350100 1.0000000
Zr G
0.2898900 1.0000000
end
basis "Nb_Def2-QZVP" SPHERICAL
Nb S
13.500000000 -0.32410606901
12.200000000 0.44773333772
Nb S
3.7169274051 1.0000000
Nb S
0.90652488058 1.0000000
Nb S
0.41577606051 1.0000000
Nb S
0.11042511303 1.0000000
Nb S
0.62821821279E-01 1.0000000
Nb S
0.28016289999E-01 1.0000000
Nb P
9.3098091725 0.73705483583E-01
4.8178682975 -0.38234456657
1.3632838380 0.54987821838
0.90647526151 0.61931035808
Nb P
0.50089563075 1.0000000
Nb P
0.22793279437 1.0000000
Nb P
0.60000000000E-01 1.0000000
Nb P
0.20600000000E-01 1.0000000
Nb D
17.364404474 0.26413526976E-02
5.3680385855 -0.20806369564E-01
1.6586089067 0.24555637053
0.78121461396 0.53651499644
Nb D
0.34874234803 1.0000000
Nb D
0.14844540532 1.0000000
Nb D
0.59334919015E-01 1.0000000
Nb F
1.5360500 1.0000000
Nb F
0.5227000 1.0000000
Nb F
0.1778700 1.0000000
Nb G
0.4682900 1.0000000
end
basis "Mo_Def2-QZVP" SPHERICAL
Mo S
15.000000000 0.57082903143E-01
13.500000000 -0.66824799324
12.571764111 0.75521146249
Mo S
4.1304342348 1.0000000
Mo S
0.96478113331 1.0000000
Mo S
0.43736648981 1.0000000
Mo S
0.11318605514 1.0000000
Mo S
0.57579423658E-01 1.0000000
Mo S
0.27018151462E-01 1.0000000
Mo P
9.1087343439 0.10192125262
5.3495476626 -0.38460279534
1.4870196599 0.53457134734
0.90585473836 0.61724117143
Mo P
0.50141240214 1.0000000
Mo P
0.23286318145 1.0000000
Mo P
0.62000000000E-01 1.0000000
Mo P
0.21000000000E-01 1.0000000
Mo D
17.215377137 0.30147475909E-02
5.8496916871 -0.28923836319E-01
1.8232967249 0.25398642015
0.86970233105 0.52725603860
Mo D
0.39461697588 1.0000000
Mo D
0.17084141240 1.0000000
Mo D
0.69272819629E-01 1.0000000
Mo F
1.9462500 1.0000000
Mo F
0.6554500 1.0000000
Mo F
0.2207400 1.0000000
Mo G
0.6467000 1.0000000
end
basis "Tc_Def2-QZVP" SPHERICAL
Tc S
15.000000000 -0.31349221639
13.500000000 0.44793618799
7.1022525122 0.20051786822E-01
Tc S
4.4415995038 1.0000000
Tc S
1.0660127848 1.0000000
Tc S
0.48568559673 1.0000000
Tc S
0.12654965451 1.0000000
Tc S
0.66997954399E-01 1.0000000
Tc S
0.29822104753E-01 1.0000000
Tc P
10.298029968 0.83867175334E-01
5.7213792785 -0.36246957884
1.6296063991 0.53649463822
0.97528623230 0.61837212480
Tc P
0.53997625690 1.0000000
Tc P
0.25172025379 1.0000000
Tc P
0.64000000000E-01 1.0000000
Tc P
0.21500000000E-01 1.0000000
Tc D
18.617708386 0.27056783609E-02
5.8369803972 -0.35968645824E-01
2.0921979438 0.21334851537
1.0148117201 0.45713971996
Tc D
0.46154215497 1.0000000
Tc D
0.19795071041 1.0000000
Tc D
0.78619872304E-01 1.0000000
Tc F
2.3724000 1.0000000
Tc F
0.7908000 1.0000000
Tc F
0.2636000 1.0000000
Tc G
0.8251000 1.0000000
end
basis "Ru_Def2-QZVP" SPHERICAL
Ru S
15.000000000 0.40205707045
13.500000000 -0.59417167365
7.2130868530 0.12541032854
Ru S
4.5405901225 1.0000000
Ru S
1.1904973723 1.0000000
Ru S
0.54307531590 1.0000000
Ru S
0.13700563039 1.0000000
Ru S
0.73396375028E-01 1.0000000
Ru S
0.31250715458E-01 1.0000000
Ru P
11.388100061 0.55871461629E-01
6.1591005666 -0.25808446847
1.7320431063 0.42924265341
1.0194857402 0.43313353048
Ru P
0.58131419111 1.0000000
Ru P
0.27290530268 1.0000000
Ru P
0.66000000000E-01 1.0000000
Ru P
0.22000000000E-01 1.0000000
Ru D
18.598247778 0.31556859652E-02
6.7883773752 -0.34551060293E-01
2.2470797667 0.21708566158
1.0884195428 0.42834135307
Ru D
0.49787892886 1.0000000
Ru D
0.21481968266 1.0000000
Ru D
0.85666751170E-01 1.0000000
Ru F
2.8246600 1.0000000
Ru F
0.9431400 1.0000000
Ru F
0.3149100 1.0000000
Ru G
1.0093000 1.0000000
end
basis "Rh_Def2-QZVP" SPHERICAL
Rh S
15.000000000 0.50258059140
13.500000000 -0.76433277918
7.4051116103 0.31145290674
Rh S
4.5131696431 1.0000000
Rh S
1.3235977422 1.0000000
Rh S
0.60954144541 1.0000000
Rh S
0.18907192773 1.0000000
Rh S
0.89080450794E-01 1.0000000
Rh S
0.34131567514E-01 1.0000000
Rh P
11.839425278 0.59787418531E-01
6.6953652636 -0.24743454054
1.8333616287 0.42987003231
1.0267931770 0.42547313311
Rh P
0.58071767020 1.0000000
Rh P
0.27907753269 1.0000000
Rh P
0.67108954625E-01 1.0000000
Rh P
0.22101542156E-01 1.0000000
Rh D
26.341167176 0.20623159685E-02
7.8709462705 -0.17239329053E-01
2.5989970939 0.17284839402
1.2613435752 0.36282102279
Rh D
0.57578407979 1.0000000
Rh D
0.24725174897 1.0000000
Rh D
0.97531210324E-01 1.0000000
Rh F
3.2739100 1.0000000
Rh F
1.0949900 1.0000000
Rh F
0.3662300 1.0000000
Rh G
1.1935000 1.0000000
end
basis "Pd_Def2-QZVP" SPHERICAL
Pd S
15.262399331 0.44145727454
13.721983176 -0.70293005979
4.8448286268 0.36095390108
Pd S
8.7309326588 1.0000000
Pd S
1.4357564094 1.0000000
Pd S
0.66088433720 1.0000000
Pd S
0.20897212790 1.0000000
Pd S
0.91936735872E-01 1.0000000
Pd S
0.34733479706E-01 1.0000000
Pd P
12.585237008 0.60002003747E-01
7.2058104839 -0.24022183118
1.9558705640 0.43424940067
1.0534418618 0.42084436088
Pd P
0.59809389552 1.0000000
Pd P
0.30362411297 1.0000000
Pd P
0.88000000000E-01 1.0000000
Pd P
0.30000000000E-01 1.0000000
Pd D
28.840985892 0.21131470308E-02
8.4584163440 -0.17913194955E-01
2.8648941754 0.17165507663
1.3966488847 0.36149251150
Pd D
0.63921677230 1.0000000
Pd D
0.27502319836 1.0000000
Pd D
0.10829940074 1.0000000
Pd F
3.7200000 1.0000000
Pd F
1.2462900 1.0000000
Pd F
0.4175400 1.0000000
Pd G
1.3777000 1.0000000
end
basis "Ag_Def2-QZVP" SPHERICAL
Ag S
256.50898381 0.73215128094E-03
19.000000000 -0.14706983774
14.129749737 0.47914881797
9.4840599768 -0.26930801705
Ag S
5.5812682897 1.0000000
Ag S
1.4763753299 1.0000000
Ag S
0.66184584335 1.0000000
Ag S
0.15382171742 1.0000000
Ag S
0.79534248689E-01 1.0000000
Ag S
0.32408624506E-01 1.0000000
Ag P
13.350389537 0.62479151672E-01
7.7163302467 -0.24398688175
2.0864535219 0.45439758415
1.0577805733 0.47607485340
Ag P
0.52564427657 1.0000000
Ag P
0.23694908895 1.0000000
Ag P
0.66457980332E-01 1.0000000
Ag P
0.21864839286E-01 1.0000000
Ag D
32.147961274 0.34564677092E-02
9.0323725307 -0.28135297216E-01
3.1673540854 0.26999486025
1.5519381135 0.57666767772
Ag D
0.71310284000 1.0000000
Ag D
0.30749741551 1.0000000
Ag D
0.12094304210 1.0000000
Ag F
4.1631100 1.0000000
Ag F
1.3971100 1.0000000
Ag F
0.4688600 1.0000000
Ag G
1.5619000 1.0000000
end
basis "Cd_Def2-QZVP" SPHERICAL
Cd S
269.30016289 0.62688949336E-03
18.554269093 -0.43456616075
16.729943183 0.66043072415
11.768546646 -0.11793513277
Cd S
6.1816604427 1.0000000
Cd S
1.5775743989 1.0000000
Cd S
0.71857981187 1.0000000
Cd S
0.16433138409 1.0000000
Cd S
0.76794158768E-01 1.0000000
Cd S
0.34377199848E-01 1.0000000
Cd P
14.107678180 0.70307291426E-01
8.2750040714 -0.26474818030
2.2507338323 0.47494851120
1.1914970238 0.46327020832
Cd P
0.66041257699 1.0000000
Cd P
0.33804403770 1.0000000
Cd P
0.96004037879E-01 1.0000000
Cd P
0.33681030012E-01 1.0000000
Cd D
35.689192548 0.44455913982E-02
9.3407971610 -0.39185351747E-01
3.5922659140 0.31235972097
1.7980676976 0.71163739606
Cd D
0.84830057791 1.0000000
Cd D
0.37846492753 1.0000000
Cd D
0.15420101631 1.0000000
Cd F
4.7689900 1.0000000
Cd F
1.5981300 1.0000000
Cd F
0.5355500 1.0000000
Cd G
1.7896000 1.0000000
end
basis "In_Def2-QZVP" SPHERICAL
In S
8931.8400000 0.19000000000E-04
1352.2200000 0.13100000000E-03
303.39300000 0.47800000000E-03
45.122900000 0.11708000000E-01
28.182200000 -0.87330000000E-01
17.604800000 0.25957700000
6.9405800000 -0.62847100000
4.3337700000 -0.15871800000
1.9868400000 0.67440400000
In S
20.245544208 0.29650296199E-01
11.072298416 -0.14745372687
2.4929238916 0.53232061960
In S
1.0438672413 1.0000000
In S
0.53244484157 1.0000000
In S
0.21211307407 1.0000000
In S
0.95475196519E-01 1.0000000
In S
0.42357644919E-01 1.0000000
In P
129.23300000 0.27900000000E-03
29.628400000 -0.61710000000E-02
18.521100000 0.46912000000E-01
8.2853600000 -0.23990400000
2.4993900000 0.42981100000
1.3221600000 0.48610100000
0.68870700000 0.22203700000
In P
13.248633034 -0.18203004609E-01
3.0240161259 0.31476939453
1.0805448379 0.71919648136
In P
0.33353581509 1.0000000
In P
0.15403760449 1.0000000
In P
0.65770424632E-01 1.0000000
In P
0.27642180293E-01 1.0000000
In D
131.81131820 0.22281463414E-03
37.030875816 0.19331306797E-02
11.378665218 -0.17870304080E-01
6.4488212086 0.22953424346E-01
3.4878752216 0.17536747821
1.9912337572 0.29288830616
1.1306610212 0.31018960851
0.63074842914 0.24247651565
In D
0.33856463907 1.0000000
In D
0.17026198815 1.0000000
In D
0.69200000000E-01 1.0000000
In F
0.392100000 1.0000000
In F
0.156000000 1.0000000
In F
1.3983200000 1.0000000
In F
4.1949600000 1.0000000
In G
0.341900000 1.0000000
end
basis "Sn_Def2-QZVP" SPHERICAL
Sn S
11606.9000000 0.29000000000E-04
1754.8000000 0.20600000000E-03
397.17800000 0.80700000000E-03
90.299000000 0.24710000000E-02
31.489000000 -0.40025000000E-01
19.668500000 0.16315200000
7.0675900000 -0.55698300000
4.4149000000 -0.16993200000
2.1635600000 0.65102800000
Sn S
20.197961274 0.22393937317E-01
10.880108426 -0.14330764814
2.7745387028 0.53278527074
Sn S
1.1440977736 1.0000000
Sn S
0.58550056279 1.0000000
Sn S
0.25317089836 1.0000000
Sn S
0.11599461634 1.0000000
Sn S
0.52233584109E-01 1.0000000
Sn P
195.49500000 0.25800000000E-03
18.256300000 0.44341000000E-01
11.409400000 -0.10914200000
6.9056700000 -0.13860600000
2.9820600000 0.34374300000
1.6084300000 0.51827100000
0.83176700000 0.27870600000
Sn P
13.304065745 -0.20694775410E-01
3.4193503621 0.33654593033
1.2382899573 0.71397757129
Sn P
0.39265300321 1.0000000
Sn P
0.19313059747 1.0000000
Sn P
0.86443518729E-01 1.0000000
Sn P
0.37350684674E-01 1.0000000
Sn D
143.82134199 0.26165602862E-03
41.039940764 0.21562117321E-02
11.508999207 -0.24771286642E-01
8.4312612820 0.29022163379E-01
4.0180001346 0.16171344601
2.3122021836 0.29213521578
1.3168562511 0.32241037254
0.73729126651 0.24629433031
Sn D
0.40109472811 1.0000000
Sn D
0.20593354535 1.0000000
Sn D
0.86600000000E-01 1.0000000
Sn F
0.431500000 1.0000000
Sn F
0.177200000 1.0000000
Sn F
1.5915400000 1.0000000
Sn F
4.7988893935 1.0000000
Sn G
0.377400000 1.0000000
end
basis "Sb_Def2-QZVP" SPHERICAL
Sb S
12339.3165550 0.38545231046E-04
1854.7043271 0.27702166404E-03
418.44441772 0.11161923778E-02
96.965111109 0.28828055377E-02
28.537960267 -0.60556405021E-01
17.862907144 0.27988835315
8.4541754812 -0.54748479396
5.2813981306 -0.30336289748
2.3194618632 0.68093278701
Sb S
25.336266601 0.22414355064E-01
12.477043309 -0.14737811818
3.0723142741 0.53278468779
Sb S
1.2167512076 1.0000000
Sb S
0.60174774699 1.0000000
Sb S
0.28323936354 1.0000000
Sb S
0.13221765728 1.0000000
Sb S
0.60986718951E-01 1.0000000
Sb P
162.89300000 0.37500000000E-03
30.399600000 -0.47980000000E-02
19.000400000 0.54731000000E-01
9.3225600000 -0.25528400000
3.0166800000 0.34537700000
1.8621900000 0.40483300000
1.1033100000 0.32592200000
Sb P
12.665326113 -0.20694788562E-01
3.3473442879 0.26878411014
1.1722158971 0.72590523998
Sb P
0.58886745483 1.0000000
Sb P
0.25014249608 1.0000000
Sb P
0.11120161090 1.0000000
Sb P
0.48206685448E-01 1.0000000
Sb D
142.61790051 0.34691704136E-03
40.920334292 0.27417583490E-02
10.854520545 -0.33847404142E-01
8.3926457719 0.42753986065E-01
4.1806878019 0.16545099365
2.5346474124 0.26821979719
1.5175455555 0.31482077294
0.86799625994 0.25485913704
Sb D
0.47323070711 1.0000000
Sb D
0.24111763234 1.0000000
Sb D
0.10080000000 1.0000000
Sb F
0.484900000 1.0000000
Sb F
0.204900000 1.0000000
Sb F
1.7880600000 1.0000000
Sb F
5.6265581363 1.0000000
Sb G
0.423400000 1.0000000
end
basis "Te_Def2-QZVP" SPHERICAL
Te S
15746.3000000 0.54000000000E-04
2369.2500000 0.39800000000E-03
535.86000000 0.16620000000E-02
141.88500000 0.36360000000E-02
27.819700000 -0.58427000000E-01
17.387900000 0.36652000000
10.865600000 -0.39758900000
6.5688500000 -0.51917500000
2.4013900000 0.68765200000
Te S
29.383253023 0.30079778033E-01
15.946408003 -0.13631630929
3.6679902632 0.53467574034
Te S
1.2865441585 1.0000000
Te S
0.63533594694 1.0000000
Te S
0.29807786206 1.0000000
Te S
0.14061248688 1.0000000
Te S
0.65660655893E-01 1.0000000
Te P
750.22200000 0.52000000000E-04
163.96100000 0.41000000000E-03
16.922700000 0.83387000000E-01
10.575500000 -0.26821200000
5.7046200000 -0.22932000000E-01
2.9802200000 0.49554800000
1.5197000000 0.51452200000
Te P
13.925457258 -0.21336842159E-01
4.2323766654 0.22433961554
1.4547630727 0.73198528158
Te P
0.75528783692 1.0000000
Te P
0.31829451168 1.0000000
Te P
0.13721830923 1.0000000
Te P
0.57099171462E-01 1.0000000
Te D
146.30727119 0.43816018982E-03
42.243859354 0.33559305599E-02
9.9155377745 -0.11157186771
8.9949643607 0.13269569633
4.1376628430 0.21574044755
2.3659339431 0.32583679541
1.3736141857 0.30685918052
0.79846379228 0.19445241192
Te D
0.45685175394 1.0000000
Te D
0.25022747959 1.0000000
Te D
0.11560000000 1.0000000
Te F
0.518400000 1.0000000
Te F
0.213500000 1.0000000
Te F
1.9347800000 1.0000000
Te F
5.8043400000 1.0000000
Te G
0.429400000 1.0000000
end
basis "I_Def2-QZVP" SPHERICAL
I S
16788.4000000 0.41000000000E-04
2526.6400000 0.30300000000E-03
571.98400000 0.12470000000E-02
150.43400000 0.26590000000E-02
29.540500000 -0.53190000000E-01
18.457100000 0.34009600000
11.528600000 -0.35235500000
7.0828900000 -0.54138500000
2.5040500000 0.71574900000
I S
25.058617933 0.40897754402E-01
15.621979372 -0.14269668187
3.3536325162 0.52916319279
I S
1.3540144781 1.0000000
I S
0.67430472704 1.0000000
I S
0.32727136949 1.0000000
I S
0.15749364119 1.0000000
I S
0.74377727841E-01 1.0000000
I P
656.27400000 0.91000000000E-04
149.23200000 0.61300000000E-03
19.015300000 0.59923000000E-01
10.737800000 -0.24925800000
6.4420800000 -0.43750000000E-02
3.0920300000 0.51399900000
1.5787400000 0.50721300000
I P
15.660511893 -0.22143803592E-01
4.9250669812 0.23518064355
1.6692319982 0.73153925548
I P
0.77817898176 1.0000000
I P
0.35608843716 1.0000000
I P
0.15493242649 1.0000000
I P
0.64666212492E-01 1.0000000
I D
318.22407776 0.10951692560E-03
95.810227352 0.91919139268E-03
35.322295259 0.47916935207E-02
13.107447819 -0.16280459996E-01
6.2949152988 0.90889609141E-01
3.6826101201 0.27483543784
2.0858950647 0.36067901632
1.1644342344 0.28384002219
I D
0.63180613129 1.0000000
I D
0.32215084697 1.0000000
I D
0.13490000000 1.0000000
I F
0.587800000 1.0000000
I F
0.250000000 1.0000000
I F
2.1780000000 1.0000000
I F
6.4253613600 1.0000000
I G
0.473900000 1.0000000
end
basis "Xe_Def2-QZVP" SPHERICAL
Xe S
18774.3000000 0.68000000000E-04
2824.8100000 0.50100000000E-03
640.08800000 0.20970000000E-02
172.61600000 0.44930000000E-02
29.516900000 -0.47151000000E-01
18.444800000 0.37403300000
11.523800000 -0.51282600000
6.6189000000 -0.47862400000
2.9955200000 0.59647100000
Xe S
27.052171835 0.11189611954
20.940622415 -0.24055422724
6.0024591071 0.51452076187
Xe S
1.6532586536 1.0000000
Xe S
0.87553889270 1.0000000
Xe S
0.41033616654 1.0000000
Xe S
0.19493585779 1.0000000
Xe S
0.90171093041E-01 1.0000000
Xe P
613.33100000 0.13800000000E-03
141.71000000 0.85300000000E-03
20.310600000 0.55024000000E-01
11.033100000 -0.25298800000
6.8951300000 0.97460000000E-02
3.2416600000 0.52679700000
1.6653500000 0.50183200000
Xe P
18.388908413 -0.24514446229E-01
6.1139045431 0.25265669670
1.8729815691 0.72938328969
Xe P
0.82004665991 1.0000000
Xe P
0.39552648254 1.0000000
Xe P
0.17445509815 1.0000000
Xe P
0.73389992663E-01 1.0000000
Xe D
315.66106865 0.14235585191E-03
95.553873651 0.11707875751E-02
35.451236301 0.58783160362E-02
13.153211283 -0.16764226287E-01
6.3847329564 0.11558421625
3.6968166410 0.30375919653
2.0976070364 0.36037726827
1.1951246616 0.24813434400
Xe D
0.68431725339 1.0000000
Xe D
0.37710480204 1.0000000
Xe D
0.16760000000 1.0000000
Xe F
0.661900000 1.0000000
Xe F
0.297900000 1.0000000
Xe F
2.4323000000 1.0000000
Xe F
7.2077391789 1.0000000
Xe G
0.527800000 1.0000000
end
basis "Cs_Def2-QZVP" SPHERICAL
Cs S
5.8684829520 0.12906631816
4.3741038860 -0.34380446158
1.7951201473 0.69937346606
Cs S
0.37816941125 1.0000000
Cs S
0.16624693130 1.0000000
Cs S
0.27763176052E-01 1.0000000
Cs S
0.16113005842E-01 1.0000000
Cs S
0.10996108743E-01 1.0000000
Cs P
4.2749775718 0.45595316685E-01
1.9639316240 -0.25031125651
0.47666322385 0.55660114378
Cs P
0.21736718772 1.0000000
Cs P
0.97276293828E-01 1.0000000
Cs P
0.26770518041E-01 1.0000000
Cs P
0.10845412222E-01 1.0000000
Cs D
2.0091044335 -0.34453182058E-02
0.35778351451 0.22686596025
Cs D
0.11070568254 1.0000000
Cs D
0.33216214821E-01 1.0000000
Cs D
0.11409380652E-01 1.0000000
Cs F
0.5877700 1.0000000
end
basis "Ba_Def2-QZVP" SPHERICAL
Ba S
5.7000000000 1.3292982002
5.2043612469 -1.7367497134
Ba S
2.1475437282 1.0000000
Ba S
0.41033660537 1.0000000
Ba S
0.18393532770 1.0000000
Ba S
0.72521216545E-01 1.0000000
Ba S
0.34526334903E-01 1.0000000
Ba S
0.16157891872E-01 1.0000000
Ba P
5.6000000000 0.51385026013
5.1104879274 -0.70529238864
2.5006544803 0.42822329830
0.51947995345 -0.57125984472
Ba P
0.24536994841 1.0000000
Ba P
0.11256056700 1.0000000
Ba P
0.34917622027E-01 1.0000000
Ba P
0.16320065666E-01 1.0000000
Ba D
2.7000000000 0.14372069823827
2.3460740881 -0.19565347309413
0.39553542609 0.29963058551591
Ba D
0.12967935859 1.0000000
Ba D
0.40463066544E-01 1.0000000
Ba F
0.6576000 1.0000000
end
basis "La_Def2-QZVP" SPHERICAL
La S
26.077272000 0.23198684846E-02
5.7127838000 -0.29787719611
4.4057848000 0.70022722515
La S
2.1315325829 1.0000000
La S
0.49385808956 1.0000000
La S
0.23595687888 1.0000000
La S
0.63593489661E-01 1.0000000
La S
0.31545394754E-01 1.0000000
La S
0.15777655296E-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
0.56715971797E-01 1.0000000
La P
0.22100824776E-01 1.0000000
La D
1.2000000000 -0.35803482414
1.0239524401 0.40483734122
0.37508490282 0.37649639849
La D
0.17161940245 1.0000000
La D
0.78780423402E-01 1.0000000
La D
0.35000047794E-01 1.0000000
La F
0.6558000 1.0000000
La F
0.2568300 1.0000000
La F
0.1005800 1.0000000
La G
0.1790700 1.0000000
end
basis "Hf_Def2-QZVP" SPHERICAL
Hf S
24.000000000 0.19369448644
16.000000000 -3.5064630782
14.400000000 4.3082581000
10.304504667 -0.91045809742
Hf S
3.8372797792 1.0000000
Hf S
0.94649028050 1.0000000
Hf S
0.44397931299 1.0000000
Hf S
0.13656009445 1.0000000
Hf S
0.66549732509E-01 1.0000000
Hf S
0.28719110054E-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
0.10000000000 1.0000000
Hf P
0.41700000000E-01 1.0000000
Hf D
6.9644775309 0.90606952386E-01
5.7275227587 -0.16459899714
1.1503305416 0.51375718250
Hf D
0.47559482991 1.0000000
Hf D
0.18774414759 1.0000000
Hf D
0.68439488104E-01 1.0000000
Hf F
0.8038700 1.0000000
Hf F
0.3154700 1.0000000
Hf F
0.1238000 1.0000000
Hf G
0.2903600 1.0000000
end
basis "Ta_Def2-QZVP" SPHERICAL
Ta S
24.473650944 0.20537515818
18.721372549 -0.74477445680
11.500000000 3.4067771001
10.350000000 -2.8222400335
Ta S
3.8125414615 1.0000000
Ta S
1.0507430630 1.0000000
Ta S
0.49732275755 1.0000000
Ta S
0.15602650970 1.0000000
Ta S
0.75056442354E-01 1.0000000
Ta S
0.31632668803E-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
0.10000000000 1.0000000
Ta P
0.41700000000E-01 1.0000000
Ta D
7.1419762952 0.88606814221E-01
5.7696869171 -0.17156962221
1.2199483941 0.53547693505
Ta D
0.52366034246 1.0000000
Ta D
0.21384808767 1.0000000
Ta D
0.80254256735E-01 1.0000000
Ta F
0.9507000 1.0000000
Ta F
0.3738600 1.0000000
Ta F
0.1470200 1.0000000
Ta G
0.4016500 1.0000000
end
basis "W_Def2-QZVP" SPHERICAL
W S
22.106487883 0.66320504570
18.958062620 -1.5576189160
13.128699049 2.1416485467
10.149417378 -1.1823364947
W S
4.0160322414 1.0000000
W S
1.1234496158 1.0000000
W S
0.53500662821 1.0000000
W S
0.17127449658 1.0000000
W S
0.80452897876E-01 1.0000000
W S
0.33669872229E-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
0.10000000000 1.0000000
W P
0.41700000000E-01 1.0000000
W D
7.4064737315 0.86993963018E-01
5.9026268603 -0.17667540011
1.2984756750 0.55145697030
W D
0.57153508541 1.0000000
W D
0.23845526606 1.0000000
W D
0.91144267331E-01 1.0000000
W F
1.0962400 1.0000000
W F
0.4319900 1.0000000
W F
0.1702300 1.0000000
W G
0.5129300 1.0000000
end
basis "Re_Def2-QZVP" SPHERICAL
Re S
24.000000000 0.26968047163
18.204262749 -1.3559378623
14.048192487 1.9003709759
9.5166786954 -0.75626964015
Re S
4.1714667981 1.0000000
Re S
1.1944213976 1.0000000
Re S
0.56755447797 1.0000000
Re S
0.17533854868 1.0000000
Re S
0.82014250464E-01 1.0000000
Re S
0.34607892740E-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
0.10800000000 1.0000000
Re P
0.45000000000E-01 1.0000000
Re D
7.7352877672 0.83901798556E-01
6.0949443610 -0.17722258734
1.3871105497 0.55238259692
Re D
0.62324027854 1.0000000
Re D
0.26517328547 1.0000000
Re D
0.10321096849 1.0000000
Re F
1.2406000 1.0000000
Re F
0.4898900 1.0000000
Re F
0.1934500 1.0000000
Re G
0.6242200 1.0000000
end
basis "Os_Def2-QZVP" SPHERICAL
Os S
24.000000000 0.24559132972
18.204262749 -1.3020204925
14.048192487 1.9114896000
9.5166786954 -0.83098846799
Os S
4.2529406042 1.0000000
Os S
1.2999583502 1.0000000
Os S
0.61756850127 1.0000000
Os S
0.18785305474 1.0000000
Os S
0.87865523960E-01 1.0000000
Os S
0.37004242944E-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
0.90000000000E-01 1.0000000
Os P
0.33000000000E-01 1.0000000
Os D
8.5557226523 0.55081304746E-01
6.1927250845 -0.15041777374
1.4916733698 0.55087247584
Os D
0.67423241512 1.0000000
Os D
0.28635737076 1.0000000
Os D
0.11074292707 1.0000000
Os F
1.3802600 1.0000000
Os F
0.5506500 1.0000000
Os F
0.2196800 1.0000000
Os G
0.7548900 1.0000000
end
basis "Ir_Def2-QZVP" SPHERICAL
Ir S
23.465507222 0.71085679679
20.657091116 -1.5723547785
15.725107858 1.2938086001
7.9297463605 -0.42980466966
Ir S
4.5196120103 1.0000000
Ir S
1.3392891402 1.0000000
Ir S
0.63692276928 1.0000000
Ir S
0.19126770642 1.0000000
Ir S
0.87881999015E-01 1.0000000
Ir S
0.37643105533E-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
0.91000000000E-01 1.0000000
Ir P
0.35000000000E-01 1.0000000
Ir D
8.9686781612 0.29754685954E-01
6.4456319498 -0.82246052942E-01
1.5835819740 0.29212392062
Ir D
0.71871917882 1.0000000
Ir D
0.30539233284 1.0000000
Ir D
0.11791405498 1.0000000
Ir F
1.5134800 1.0000000
Ir F
0.6100800 1.0000000
Ir F
0.2459200 1.0000000
Ir G
0.8855600 1.0000000
end
basis "Pt_Def2-QZVP" SPHERICAL
Pt S
23.465507222 0.55150926143
20.657091116 -1.2690274107
15.725107858 1.1215145470
7.9297463605 -0.42250178029
Pt S
4.6667116243 1.0000000
Pt S
1.4202522633 1.0000000
Pt S
0.66786671541 1.0000000
Pt S
0.19745059689 1.0000000
Pt S
0.92573920368E-01 1.0000000
Pt S
0.38895936899E-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
0.91000000000E-01 1.0000000
Pt P
0.35000000000E-01 1.0000000
Pt D
8.3207937611 0.62945508668E-01
7.4207226520 -0.90271154330E-01
1.6570410639 0.16812340903
Pt D
0.73943569960 1.0000000
Pt D
0.30508290090 1.0000000
Pt D
0.11350435924 1.0000000
Pt F
1.6402500 1.0000000
Pt F
0.6681300 1.0000000
Pt F
0.2721500 1.0000000
Pt G
1.0162300 1.0000000
end
basis "Au_Def2-QZVP" SPHERICAL
Au S
24.200000000 1.4645004443
22.000000000 -3.9770190496
20.000000000 2.7298033533
Au S
5.4043553001 1.0000000
Au S
1.4532546773 1.0000000
Au S
0.68294298420 1.0000000
Au S
0.19002755303 1.0000000
Au S
0.88155981740E-01 1.0000000
Au S
0.37739555187E-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
0.81000000000E-01 1.0000000
Au P
0.25000000000E-01 1.0000000
Au D
8.6000000000 0.15361654684
7.8531899379 -0.20443530663
1.7650856798 0.30781811607
Au D
0.79482263260 1.0000000
Au D
0.33085396360 1.0000000
Au D
0.12398535801 1.0000000
Au F
1.7607400 1.0000000
Au F
0.7248200 1.0000000
Au F
0.2983800 1.0000000
Au G
1.1469000 1.0000000
end
basis "Hg_Def2-QZVP" SPHERICAL
Hg S
48.013786990 0.56241403333E-02
21.239875095 -0.17054083503
15.876100879 0.35940389661
Hg S
5.4865939429 1.0000000
Hg S
1.5521766895 1.0000000
Hg S
0.74742541187 1.0000000
Hg S
0.20268838483 1.0000000
Hg S
0.93376229211E-01 1.0000000
Hg S
0.41248705609E-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 D
11.888648987 0.13311219898E-01
6.7773660954 -0.73346199848E-01
2.0934941340 0.24155986719
1.0817087176 0.38865972362
Hg D
0.53329136060 1.0000000
Hg D
0.24984101827 1.0000000
Hg D
0.10879770063 1.0000000
Hg F
1.8893800 1.0000000
Hg F
0.7956900 1.0000000
Hg F
0.3351000 1.0000000
Hg G
1.2895000 1.0000000
end
basis "Tl_Def2-QZVP" SPHERICAL
Tl S
9675.5500000 0.80000000000E-05
1471.4800000 0.57000000000E-04
323.64800000 0.22700000000E-03
33.807900000 0.21666000000E-01
21.131600000 -0.19589700000
13.209100000 0.67362000000
8.2561100000 -0.57167600000
5.1001400000 -0.61234400000
1.8194300000 0.75954400000
Tl S
13.432924081 0.16050252545
11.126956705 -0.25827112953
2.0351129325 0.52570088358
Tl S
0.96804610176 1.0000000
Tl S
0.47288027019 1.0000000
Tl S
0.21703241765 1.0000000
Tl S
0.99551664344E-01 1.0000000
Tl S
0.44674475181E-01 1.0000000
Tl P
42.524000000 0.16050000000E-02
21.395700000 -0.23159000000E-01
13.373700000 0.11173800000
6.6133700000 -0.34647200000
2.0421700000 0.47507300000
1.1144900000 0.48633500000
0.59800600000 0.20513900000
Tl P
9.0557032031 -0.57376712693E-01
3.9424773914 0.27305802340
1.2382159385 0.72255078460
Tl P
0.29943260745 1.0000000
Tl P
0.14250182360 1.0000000
Tl P
0.61655072518E-01 1.0000000
Tl P
0.26054870511E-01 1.0000000
Tl D
63.792149375 0.19539028558E-03
10.854099697 0.17775848298E-01
6.3885280565 -0.89213657526E-01
2.4120875010 0.18424406191
1.4246170706 0.30659722011
0.83496548780 0.31018961556
0.48634320397 0.23215648111
Tl D
0.27592111650 1.0000000
Tl D
0.14737244064 1.0000000
Tl D
0.67700000000E-01 1.0000000
Tl F
0.426300000 1.0000000
Tl F
0.169000000 1.0000000
Tl F
1.0848100000 1.0000000
Tl F
2.3083704534 1.0000000
Tl G
0.369300000 1.0000000
end
basis "Pb_Def2-QZVP" SPHERICAL
Pb S
9368.3300000 0.14000000000E-04
1366.9300000 0.10300000000E-03
299.68200000 0.37900000000E-03
34.859700000 0.23274000000E-01
21.788900000 -0.20343600000
13.620000000 0.69921400000
8.5129500000 -0.60684100000
5.3033200000 -0.61139200000
1.9281600000 0.76522700000
Pb S
13.559944213 0.15955164155
11.039620045 -0.26750615828
2.1371722788 0.52500552105
Pb S
1.0373400312 1.0000000
Pb S
0.51111685694 1.0000000
Pb S
0.24673987563 1.0000000
Pb S
0.11577976738 1.0000000
Pb S
0.52874167812E-01 1.0000000
Pb P
59.090100000 0.71600000000E-03
20.919700000 -0.21082000000E-01
13.077700000 0.12706100000
6.8991000000 -0.37228400000
2.1962700000 0.43566300000
1.3048600000 0.43573500000
0.77957200000 0.26094700000
Pb P
9.1373183134 -0.55319030476E-01
3.9570574249 0.27275707058
1.2246639098 0.72280340692
Pb P
0.42601564238 1.0000000
Pb P
0.20378586294 1.0000000
Pb P
0.88168647885E-01 1.0000000
Pb P
0.37094701422E-01 1.0000000
Pb D
66.348248961 0.28507140251E-03
13.455899798 0.93352787747E-02
6.5510273149 -0.75354763534E-01
2.6574136949 0.16674578725
1.6001278005 0.31208757936
0.93304454981 0.32900401823
0.54391365526 0.22655044022
Pb D
0.32059545270 1.0000000
Pb D
0.17922304239 1.0000000
Pb D
0.83200000000E-01 1.0000000
Pb F
0.441300000 1.0000000
Pb F
0.178200000 1.0000000
Pb F
1.1606000000 1.0000000
Pb F
2.5184938758 1.0000000
Pb G
0.388100000 1.0000000
end
basis "Bi_Def2-QZVP" SPHERICAL
Bi S
8131.0900000 0.29000000000E-04
1225.7700000 0.20000000000E-03
274.67200000 0.68400000000E-03
37.616400000 0.20218000000E-01
23.480400000 -0.15932600000
14.106500000 0.61172600000
8.8130500000 -0.54465300000
5.5077800000 -0.63688400000
2.0397700000 0.77169800000
Bi S
13.614284474 0.15800789319
11.010881766 -0.27164962692
2.2630089550 0.52469330212
Bi S
1.0975227257 1.0000000
Bi S
0.52344449532 1.0000000
Bi S
0.26734409206 1.0000000
Bi S
0.12836608814 1.0000000
Bi S
0.60097735551E-01 1.0000000
Bi P
99.591400000 0.34600000000E-03
19.896400000 -0.19976000000E-01
12.437600000 0.17544600000
7.7740000000 -0.37955600000
4.8399500000 -0.55262000000E-01
2.2547800000 0.52888400000
1.1804900000 0.52132400000
Bi P
9.6213214965 -0.52920356623E-01
4.1321350830 0.26705180214
1.2785827783 0.72824686940
Bi P
0.59423596262 1.0000000
Bi P
0.25794168858 1.0000000
Bi P
0.11273595358 1.0000000
Bi P
0.47791974731E-01 1.0000000
Bi D
69.632799181 0.35055800732E-03
14.888614968 0.81591735697E-02
6.5949628713 -0.83905319526E-01
4.1796107640 0.28034212952E-01
2.5697950152 0.20202314185
1.5601364822 0.33621249652
0.89210528768 0.34629017140
Bi D
0.48093728228 1.0000000
Bi D
0.24233621968 1.0000000
Bi D
0.10440000000 1.0000000
Bi F
0.480300000 1.0000000
Bi F
0.200600000 1.0000000
Bi F
1.2625600000 1.0000000
Bi F
2.7210175470 1.0000000
Bi G
0.420300000 1.0000000
end
basis "Po_Def2-QZVP" SPHERICAL
Po S
8913.2900000 0.47000000000E-04
1338.9800000 0.33100000000E-03
299.53800000 0.11610000000E-02
51.148900000 0.78990000000E-02
23.015600000 -0.14934700000
14.376500000 0.63824200000
8.9827900000 -0.61708300000
5.6129200000 -0.60519700000
2.1648400000 0.77608600000
Po S
14.787766907 0.15929033129
11.958781204 -0.27310166985
2.4798455066 0.52423698726
Po S
1.1753800000 1.0000000
Po S
0.55481477792 1.0000000
Po S
0.28581735198 1.0000000
Po S
0.13849439468 1.0000000
Po S
0.64954523837E-01 1.0000000
Po P
113.55700000 0.38700000000E-03
20.363900000 -0.18255000000E-01
12.727400000 0.17477600000
7.9498400000 -0.39870300000
4.9647700000 -0.31812000000E-01
2.3013000000 0.56604700000
1.1954500000 0.51022200000
Po P
8.4681300000 -0.23853762000
7.7962017000 0.28579119000
0.66871758000 0.46050656000
Po P
0.59152423927 1.0000000
Po P
0.24444843795 1.0000000
Po P
0.11018922460 1.0000000
Po P
0.48149776000E-01 1.0000000
Po D
73.649818245 0.43310334585847D-03
16.743441686 0.69436968591148D-02
5.8163048812 -0.83799240387068
5.6493757173 0.79372183416095
2.4547686106 0.29055549251205
1.3909015593 0.38177920669704
0.78934505572 0.29342954207529
Po D
0.44107648549 1.0000000
Po D
0.23631248810 1.0000000
Po D
0.10930000000 1.0000000
Po F
0.489400000 1.0000000
Po F
0.200200000 1.0000000
Po F
1.3122000000 1.0000000
Po F
2.8220658714 1.0000000
Po G
0.407400000 1.0000000
end
basis "At_Def2-QZVP" SPHERICAL
At S
9090.2800000 0.35000000000E-04
1373.0700000 0.24200000000E-03
307.95000000 0.81500000000E-03
48.017600000 0.84650000000E-02
23.909900000 -0.14733300000
14.933400000 0.63241500000
9.3317100000 -0.61640600000
5.8320600000 -0.61925800000
2.2878700000 0.78512400000
At S
14.805780876 0.15771473639
11.855783628 -0.28007490839
2.5818782360 0.52359428906
At S
1.2537238008 1.0000000
At S
0.61460691976 1.0000000
At S
0.31486716636 1.0000000
At S
0.15441669153 1.0000000
At S
0.72866424566E-01 1.0000000
At P
124.60200000 0.46800000000E-03
20.889900000 -0.16124000000E-01
13.058500000 0.17119600000
8.1606100000 -0.40887500000
5.0980800000 -0.16407000000E-01
2.3787600000 0.58817200000
1.2375500000 0.50099700000
At P
8.7977584321 -0.23832810213
8.0996431502 0.28585830834
0.67629719775 0.46050935965
At P
0.60785017930 1.0000000
At P
0.26116561417 1.0000000
At P
0.11948611257 1.0000000
At P
0.52899086095E-01 1.0000000
At D
76.152584155 0.54645145370E-03
17.982092186 0.70498116717E-02
5.8900316564 -0.59711331046
5.6001503121 0.56517203927
2.4782622062 0.32344318344
1.3928750256 0.39511263456
0.78560551382 0.27094838862
At D
0.44173978741 1.0000000
At D
0.24984733563 1.0000000
At D
0.12700000000 1.0000000
At F
0.538900000 1.0000000
At F
0.228700000 1.0000000
At F
1.4237200000 1.0000000
At F
3.0086421207 1.0000000
At G
0.436300000 1.0000000
end
basis "Rn_Def2-QZVP" SPHERICAL
Rn S
12715.6000000 0.47000000000E-04
1913.3000000 0.33800000000E-03
429.95600000 0.12800000000E-02
100.97800000 0.27820000000E-02
24.470800000 -0.10042100000
15.292200000 0.53982400000
9.5548300000 -0.57385600000
5.9666100000 -0.61000000000
2.3893900000 0.79325300000
Rn S
17.195195341 0.16333005101
14.230303720 -0.27167744770
3.0760339153 0.52372666490
Rn S
1.3276477516 1.0000000
Rn S
0.69973866760 1.0000000
Rn S
0.33174234887 1.0000000
Rn S
0.16093431878 1.0000000
Rn S
0.75883596172E-01 1.0000000
Rn P
131.70800000 0.58500000000E-03
21.401600000 -0.14438000000E-01
13.382600000 0.17009500000
8.3688000000 -0.42250400000
5.2294500000 -0.17190000000E-02
2.4768500000 0.60115800000
1.3018000000 0.49278000000
Rn P
9.0768547920 -0.23950411879
8.3822367043 0.28554010268
0.70618692299 0.46017587936
Rn P
0.64553860374 1.0000000
Rn P
0.28380500916 1.0000000
Rn P
0.13160518578 1.0000000
Rn P
0.58958259826E-01 1.0000000
Rn D
183.73000000 0.12900000000E-03
54.689700000 0.94900000000E-03
16.425500000 0.10100000000E-01
7.3050000000 -0.87309000000E-01
4.2747700000 0.71452000000E-01
2.6114200000 0.29537800000
1.5667400000 0.35873100000
0.96097900000 0.25612000000
Rn D
0.59653500000 1.0000000
Rn D
0.34202800000 1.0000000
Rn D
0.15160000000 1.0000000
Rn F
0.594000000 1.0000000
Rn F
0.268400000 1.0000000
Rn F
1.5556400000 1.0000000
Rn F
3.2498641894 1.0000000
Rn G
0.476300000 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.
#
|