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!
! Def2-QZVP EMSL Basis Set Exchange Library 3/17/14 9:58 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 : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence
! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005).
!
****
H 0
S 4 1.00
190.6916900 0.70815167E-03
28.6055320 0.54678827E-02
6.5095943 0.27966605E-01
1.8412455 0.10764538
S 1 1.00
0.59853725 1.0000000
S 1 1.00
0.21397624 1.0000000
S 1 1.00
0.80316286E-01 1.0000000
P 1 1.00
2.29200000 1.0000000
P 1 1.00
0.83800000 1.0000000
P 1 1.00
0.29200000 1.0000000
D 1 1.00
2.06200000 1.0000000
D 1 1.00
0.66200000 1.0000000
F 1 1.00
1.39700000 1.0000000
****
He 0
S 5 1.00
1144.6470809 0.35861578618E-03
171.64596667 0.27725434466E-02
39.066056254 0.14241892216E-01
11.051401989 0.55457352277E-01
3.5725574473 0.16170511810
S 1 1.00
1.2429415962 1.0000000
S 1 1.00
0.44807668730 1.0000000
S 1 1.00
0.16411579128 1.0000000
P 1 1.00
5.99400000 1.0000000
P 1 1.00
1.74500000 1.0000000
P 1 1.00
0.56000000 1.0000000
D 1 1.00
4.29900000 1.0000000
D 1 1.00
1.22300000 1.0000000
F 1 1.00
2.68000000 1.0000000
****
Li 0
S 9 1.00
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
S 2 1.00
4.4236595971 0.11120987921
1.2356394990 0.79987335862
S 1 1.00
0.46067470602 1.0000000
S 1 1.00
0.96617166955E-01 1.0000000
S 1 1.00
0.45915452296E-01 1.0000000
S 1 1.00
0.21140048730E-01 1.0000000
P 3 1.00
3.2605109206 0.86504749023E-02
0.65003043115 0.47614123736E-01
0.16941671073 0.21001138000
P 1 1.00
0.55732343767E-01 1.0000000
P 1 1.00
0.20489959241E-01 1.0000000
P 1 1.00
3.3270000 1.0000000
D 1 1.00
0.2300000 1.0000000
D 1 1.00
0.0757000 1.0000000
F 1 1.00
0.1350000 1.0000000
****
Be 0
S 8 1.00
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
S 2 1.00
22.995386380 0.81791122747E-01
6.6236354176 0.80000038023
S 1 1.00
2.2289595003 1.0000000
S 1 1.00
0.95302433451 1.0000000
S 1 1.00
0.24651602436 1.0000000
S 1 1.00
0.10153895315 1.0000000
S 1 1.00
0.41551374604E-01 1.0000000
P 4 1.00
14.099789445 0.38508871145E-02
3.1803188482 0.24152380771E-01
0.90489220496 0.97926925156E-01
0.30411585508 0.29470380030
P 1 1.00
0.11302606657 1.0000000
P 1 1.00
0.42831733691E-01 1.0000000
P 1 1.00
6.4000000 1.0000000
D 1 1.00
0.3600000 1.0000000
D 1 1.00
0.0900000 1.0000000
F 1 1.00
0.2900000 1.0000000
****
B 0
S 8 1.00
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
S 2 1.00
36.510018312 0.78990617244E-01
10.541854005 0.78926384265
S 1 1.00
3.6004091387 1.0000000
S 1 1.00
1.5617023749 1.0000000
S 1 1.00
0.44997370775 1.0000000
S 1 1.00
0.18075230237 1.0000000
S 1 1.00
0.71596696319E-01 1.0000000
P 5 1.00
72.240462760 0.86539170411E-03
16.807707208 0.68762067365E-02
5.2259410747 0.30976687148E-01
1.8508350671 0.10432357913
0.72206782663 0.26164137577
P 1 1.00
0.29491018056 1.0000000
P 1 1.00
0.12201141839 1.0000000
P 1 1.00
0.49865393625E-01 1.0000000
D 1 1.00
1.11000000 1.0000000
D 1 1.00
0.40200000 1.0000000
D 1 1.00
0.14500000 1.0000000
F 1 1.00
0.88200000 1.0000000
F 1 1.00
0.31100000 1.0000000
G 1 1.00
0.67300000 1.0000000
****
C 0
S 8 1.00
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
S 2 1.00
53.026006299 0.74897404492E-01
15.258502776 0.76136220983
S 1 1.00
5.2403957464 1.0000000
S 1 1.00
2.2905022379 1.0000000
S 1 1.00
0.69673283006 1.0000000
S 1 1.00
0.27599337363 1.0000000
S 1 1.00
0.10739884389 1.0000000
P 5 1.00
105.12555082 0.84647553844E-03
24.884461066 0.66274038534E-02
7.8637230826 0.30120390419E-01
2.8407001835 0.99951435476E-01
1.1227137335 0.23826299282
P 1 1.00
0.46050725555 1.0000000
P 1 1.00
0.18937530913 1.0000000
P 1 1.00
0.75983791611E-01 1.0000000
D 1 1.00
1.84800000 1.0000000
D 1 1.00
0.64900000 1.0000000
D 1 1.00
0.22800000 1.0000000
F 1 1.00
1.41900000 1.0000000
F 1 1.00
0.48500000 1.0000000
G 1 1.00
1.01100000 1.0000000
****
N 0
S 8 1.00
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
S 2 1.00
69.390960983 0.80052094386E-01
20.428200596 0.78268063538
S 1 1.00
7.1292587972 1.0000000
S 1 1.00
3.1324304893 1.0000000
S 1 1.00
0.98755778723 1.0000000
S 1 1.00
0.38765721307 1.0000000
S 1 1.00
0.14909883075 1.0000000
P 5 1.00
150.05742670 -0.86216165986E-03
35.491599483 -0.68571273236E-02
11.247864223 -0.31795688855E-01
4.0900305195 -0.10537396822
1.6220573146 -0.24519708041
P 1 1.00
0.66442261530 1.0000000
P 1 1.00
0.27099770070 1.0000000
P 1 1.00
0.10688749984 1.0000000
D 1 1.00
2.83700000 1.0000000
D 1 1.00
0.96800000 1.0000000
D 1 1.00
0.33500000 1.0000000
F 1 1.00
2.02700000 1.0000000
F 1 1.00
0.68500000 1.0000000
G 1 1.00
1.42700000 1.0000000
****
O 0
S 8 1.00
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
S 2 1.00
89.835051252 0.96468652996E-01
26.428010844 0.94117481120
S 1 1.00
9.2822824649 1.0000000
S 1 1.00
4.0947728533 1.0000000
S 1 1.00
1.3255349078 1.0000000
S 1 1.00
0.51877230787 1.0000000
S 1 1.00
0.19772676454 1.0000000
P 5 1.00
191.15255810 0.25115697705E-02
45.233356739 0.20039240864E-01
14.353465922 0.93609064762E-01
5.2422371832 0.30618127124
2.0792418599 0.67810501439
P 1 1.00
0.84282371424 1.0000000
P 1 1.00
0.33617694891 1.0000000
P 1 1.00
0.12863997974 1.0000000
D 1 1.00
3.77500000 1.0000000
D 1 1.00
1.30000000 1.0000000
D 1 1.00
0.44400000 1.0000000
F 1 1.00
2.66600000 1.0000000
F 1 1.00
0.85900000 1.0000000
G 1 1.00
1.84600000 1.0000000
****
F 0
S 8 1.00
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
S 2 1.00
100.74446673 0.10505068816
30.103728290 0.94068472434
S 1 1.00
10.814283272 1.0000000
S 1 1.00
4.8172886770 1.0000000
S 1 1.00
1.6559334213 1.0000000
S 1 1.00
0.64893519582 1.0000000
S 1 1.00
0.24778104545 1.0000000
P 5 1.00
240.96654114 0.30389933451E-02
57.020699781 0.24357738582E-01
18.126952120 0.11442925768
6.6457404621 0.37064659853
2.6375722892 0.79791551766
P 1 1.00
1.0638217200 1.0000000
P 1 1.00
0.41932562750 1.0000000
P 1 1.00
0.15747588299 1.0000000
D 1 1.00
5.01400000 1.0000000
D 1 1.00
1.72500000 1.0000000
D 1 1.00
0.58600000 1.0000000
F 1 1.00
3.56200000 1.0000000
F 1 1.00
1.14800000 1.0000000
G 1 1.00
2.37600000 1.0000000
****
Ne 0
S 8 1.00
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
S 2 1.00
120.68434940 0.10400597014
36.074294857 0.91999988986
S 1 1.00
13.052091210 1.0000000
S 1 1.00
5.7974783353 1.0000000
S 1 1.00
2.0478626895 1.0000000
S 1 1.00
0.80214571994 1.0000000
S 1 1.00
0.30548672205 1.0000000
P 6 1.00
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
P 1 1.00
1.0421999498 1.0000000
P 1 1.00
0.42987748916 1.0000000
P 1 1.00
0.16889708453 1.0000000
D 1 1.00
6.47100000 1.0000000
D 1 1.00
2.21300000 1.0000000
D 1 1.00
0.74700000 1.0000000
F 1 1.00
4.65700000 1.0000000
F 1 1.00
1.52400000 1.0000000
G 1 1.00
2.98300000 1.0000000
****
Na 0
S 10 1.00
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
S 3 1.00
121.74011283 0.36142427284E-01
37.044143387 0.28820961687
13.995422624 0.79337384869
S 1 1.00
5.9827797428 1.0000000
S 1 1.00
2.4830455118 1.0000000
S 1 1.00
1.0452506187 1.0000000
S 1 1.00
0.43875640383 1.0000000
S 1 1.00
0.65595633185E-01 1.0000000
S 1 1.00
0.30561925072E-01 1.0000000
S 1 1.00
0.15509064018E-01 1.0000000
P 8 1.00
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
P 1 1.00
0.26145823312 1.0000000
P 1 1.00
0.11704726116 1.0000000
P 1 1.00
0.40494747666E-01 1.0000000
P 1 1.00
0.15666707355E-01 1.0000000
D 1 1.00
2.9000000 1.0000000
D 1 1.00
0.2300000 1.0000000
D 1 1.00
0.0757000 1.0000000
F 1 1.00
0.1350000 1.0000000
****
Mg 0
S 10 1.00
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
S 3 1.00
174.12136378 0.22931111278E-01
53.484972498 0.19151777552
20.500213307 0.61155711055
S 1 1.00
9.8056826922 1.0000000
S 1 1.00
3.5402989348 1.0000000
S 1 1.00
1.5450850046 1.0000000
S 1 1.00
0.66540195432 1.0000000
S 1 1.00
0.14355439071 1.0000000
S 1 1.00
0.66624673468E-01 1.0000000
S 1 1.00
0.29772648266E-01 1.0000000
P 8 1.00
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
P 1 1.00
0.35615076666 1.0000000
P 1 1.00
0.18995954356 1.0000000
P 1 1.00
0.74580135669E-01 1.0000000
P 1 1.00
0.29221641309E-01 1.0000000
D 1 1.00
3.8100000 1.0000000
D 1 1.00
0.6500000 1.0000000
D 1 1.00
0.2000000 1.0000000
D 1 1.00
0.0520000 1.0000000
F 1 1.00
0.1600000 1.0000000
****
Al 0
S 10 1.00
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
S 3 1.00
225.36500065 0.21522039783E-01
69.341968124 0.18531780493
26.619335712 0.63533181245
S 1 1.00
12.349420671 1.0000000
S 1 1.00
4.5878785994 1.0000000
S 1 1.00
2.0571338103 1.0000000
S 1 1.00
0.90864549395 1.0000000
S 1 1.00
0.24226988038 1.0000000
S 1 1.00
0.11248136869 1.0000000
S 1 1.00
0.48156492817E-01 1.0000000
P 8 1.00
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
P 2 1.00
34.731187489 0.17823073020E-01
1.2553083630 -0.59991263926
P 1 1.00
0.73635534282 1.0000000
P 1 1.00
0.24686465559 1.0000000
P 1 1.00
0.94821971828E-01 1.0000000
P 1 1.00
0.36214165654E-01 1.0000000
D 1 1.00
1.9700000000 1.0000000
D 1 1.00
0.4370000000 1.0000000
D 1 1.00
0.1950000000 1.0000000
D 1 1.00
0.0800000000 1.0000000
F 1 1.00
0.1540000000 1.0000000
F 1 1.00
0.4010000000 1.0000000
G 1 1.00
0.3570000000 1.0000000
****
Si 0
S 10 1.00
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
S 3 1.00
278.78751325 0.20185463814E-01
85.910228722 0.17720406747
32.992604031 0.63587860906
S 1 1.00
15.033693254 1.0000000
S 1 1.00
5.7257514773 1.0000000
S 1 1.00
2.6146521029 1.0000000
S 1 1.00
1.1757833152 1.0000000
S 1 1.00
0.35432330868 1.0000000
S 1 1.00
0.16248335806 1.0000000
S 1 1.00
0.68332457181E-01 1.0000000
P 8 1.00
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
P 2 1.00
46.418153780 0.25858819154E-01
1.9076417796 -0.59874865899
P 1 1.00
0.92337221587 1.0000000
P 1 1.00
0.34515720370 1.0000000
P 1 1.00
0.13656834761 1.0000000
P 1 1.00
0.52987060586E-01 1.0000000
D 1 1.00
2.64500000 1.0000000
D 1 1.00
0.608000000 1.0000000
D 1 1.00
0.272000000 1.0000000
D 1 1.00
0.113000000 1.0000000
F 1 1.00
0.212000000 1.0000000
F 1 1.00
0.541000000 1.0000000
G 1 1.00
0.461000000 1.0000000
****
P 0
S 10 1.00
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
S 3 1.00
336.75883662 0.19154721050E-01
103.72179793 0.17134079100
39.771861240 0.63689655985
S 1 1.00
17.888612952 1.0000000
S 1 1.00
6.9644556879 1.0000000
S 1 1.00
3.2198092087 1.0000000
S 1 1.00
1.4669943979 1.0000000
S 1 1.00
0.47765437532 1.0000000
S 1 1.00
0.21637789241 1.0000000
S 1 1.00
0.90235894336E-01 1.0000000
P 8 1.00
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 2 1.00
59.371345016 0.39432918004
3.0694590986 -6.3522960431
P 1 1.00
1.0634401739 1.0000000
P 1 1.00
0.45022152161 1.0000000
P 1 1.00
0.18267271344 1.0000000
P 1 1.00
0.71610333771E-01 1.0000000
D 1 1.00
3.34300000 1.0000000
D 1 1.00
0.807000000 1.0000000
D 1 1.00
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1300.7266717 0.76025154141E-02
402.72027544 0.74365109808E-01
154.38971348 0.33780474819
66.443384613 0.62779331746
S 1 1.00
30.975316006 1.0000000
S 1 1.00
14.222980890 1.0000000
S 1 1.00
6.7598265074 1.0000000
S 1 1.00
2.9087083287 1.0000000
S 1 1.00
1.3966507792 1.0000000
S 1 1.00
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S 1 1.00
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S 1 1.00
0.65195053803E-01 1.0000000
S 1 1.00
0.29415713624E-01 1.0000000
P 9 1.00
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
P 5 1.00
57.202741010 -0.47749099800E-02
20.090935947 -0.22989729915E-01
3.9357553763 0.23197065881
1.8181984012 0.48435204043
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0.34038359193 1.0000000
P 1 1.00
0.15000000000 1.0000000
P 1 1.00
0.63000000000E-01 1.0000000
P 1 1.00
0.27000000000E-01 1.0000000
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200.40254535 0.89549560240E-03
59.898225773 0.76257630942E-02
22.810570167 0.34523224226E-01
9.5874142097 0.10552676975
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0.87378873598 1.0000000
D 1 1.00
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0.14811547592 1.0000000
D 1 1.00
0.60E-01 1.0000000
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4.3530000 1.0000000
F 1 1.00
1.3260000 1.0000000
F 1 1.00
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G 1 1.00
1.7550000 1.0000000
****
Fe 0
S 11 1.00
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
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791.99837852 0.12309089705
344.54799181 0.24936705764
155.78722730 0.35858414677
72.179380315 0.27738221642
S 4 1.00
1417.9125091 0.74871631942E-02
439.23184195 0.73337584435E-01
168.51006820 0.33383143870
72.776269412 0.62022524641
S 1 1.00
32.752961774 1.0000000
S 1 1.00
15.434336101 1.0000000
S 1 1.00
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S 1 1.00
3.1698832880 1.0000000
S 1 1.00
1.5243708395 1.0000000
S 1 1.00
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S 1 1.00
0.14718566032 1.0000000
S 1 1.00
0.70082216629E-01 1.0000000
S 1 1.00
0.31208269419E-01 1.0000000
P 9 1.00
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
P 5 1.00
62.997519003 -0.50910388724E-02
22.262748731 -0.24540463235E-01
4.3900064942 0.24345605487
2.0328913928 0.50781898425
0.91592621576 0.41214895672
P 1 1.00
0.38036653507 1.0000000
P 1 1.00
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P 1 1.00
0.0670000 1.0000000
P 1 1.00
0.0280000 1.0000000
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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
D 1 1.00
0.94748004605 1.0000000
D 1 1.00
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D 1 1.00
0.15687414728 1.0000000
D 1 1.00
0.62E-01 1.0000000
F 1 1.00
5.1030000 1.0000000
F 1 1.00
1.5980000 1.0000000
F 1 1.00
0.5050000 1.0000000
G 1 1.00
2.1280000 1.0000000
****
Co 0
S 11 1.00
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
S 4 1.00
1534.5149885 0.74464372833E-02
475.52976096 0.72993601986E-01
182.54836839 0.33243104986
78.916467177 0.61900490005
S 1 1.00
35.500865522 1.0000000
S 1 1.00
16.790414486 1.0000000
S 1 1.00
8.0240232510 1.0000000
S 1 1.00
3.4571682964 1.0000000
S 1 1.00
1.6599835391 1.0000000
S 1 1.00
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S 1 1.00
0.15878613103 1.0000000
S 1 1.00
0.74535659476E-01 1.0000000
S 1 1.00
0.32867351695E-01 1.0000000
P 9 1.00
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
P 5 1.00
69.270787130 -0.61172424428E-02
24.583977935 -0.29655043898E-01
4.8562258878 0.29163333190
2.2480916102 0.60629408335
1.0114285977 0.49057440018
P 1 1.00
0.41919905455 1.0000000
P 1 1.00
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P 1 1.00
0.0730000 1.0000000
P 1 1.00
0.0300000 1.0000000
D 6 1.00
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
D 1 1.00
1.0338662062 1.0000000
D 1 1.00
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D 1 1.00
0.16895004948 1.0000000
D 1 1.00
0.66E-01 1.0000000
F 1 1.00
5.9750000 1.0000000
F 1 1.00
1.9030000 1.0000000
F 1 1.00
0.5940000 1.0000000
G 1 1.00
2.5000000 1.0000000
****
Ni 0
S 11 1.00
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
S 4 1.00
1678.0564586 0.82462870895E-02
519.21358326 0.81505940361E-01
198.95881607 0.37495727651
85.901180703 0.70841743832
S 1 1.00
38.435760123 1.0000000
S 1 1.00
18.252349351 1.0000000
S 1 1.00
8.7283616939 1.0000000
S 1 1.00
3.7616245662 1.0000000
S 1 1.00
1.8028217338 1.0000000
S 1 1.00
0.79507140513 1.0000000
S 1 1.00
0.17031720284 1.0000000
S 1 1.00
0.78971236177E-01 1.0000000
S 1 1.00
0.34503486750E-01 1.0000000
P 9 1.00
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
P 5 1.00
75.938560736 -0.74635546629E-02
27.037350184 -0.36453401627E-01
5.3404687432 0.35633549406
2.4700181361 0.73774121992
1.1095029064 0.59439383024
P 1 1.00
0.45899767101 1.0000000
P 1 1.00
0.1870000 1.0000000
P 1 1.00
0.0762000 1.0000000
P 1 1.00
0.0310000 1.0000000
D 6 1.00
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
D 1 1.00
1.1238296774 1.0000000
D 1 1.00
0.47361171459 1.0000000
D 1 1.00
0.18161858319 1.0000000
D 1 1.00
0.71E-01 1.0000000
F 1 1.00
6.7580000 1.0000000
F 1 1.00
2.1740000 1.0000000
F 1 1.00
0.6810000 1.0000000
G 1 1.00
2.8720000 1.0000000
****
Cu 0
S 11 1.00
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
S 4 1.00
1744.0598287 0.88587079141E-02
540.93295513 0.86522785813E-01
207.99736224 0.38932285258
90.475793036 0.69777199902
S 1 1.00
38.869687699 1.0000000
S 1 1.00
18.974829147 1.0000000
S 1 1.00
9.0953644635 1.0000000
S 1 1.00
3.8330020174 1.0000000
S 1 1.00
1.8198891499 1.0000000
S 1 1.00
0.79068098393 1.0000000
S 1 1.00
0.14914142106 1.0000000
S 1 1.00
0.72448090592E-01 1.0000000
S 1 1.00
0.30959925368E-01 1.0000000
P 9 1.00
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
P 5 1.00
83.210837217 -0.63530359993E-02
29.694779129 -0.31383834666E-01
5.8248516206 0.30930039753
2.6746181180 0.63583925938
1.1841836775 0.50946045967
P 1 1.00
0.48043583535 1.0000000
P 1 1.00
0.1870000 1.0000000
P 1 1.00
0.0762000 1.0000000
P 1 1.00
0.0310000 1.0000000
D 6 1.00
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
D 1 1.00
1.0131863994 1.0000000
D 1 1.00
0.40710035940 1.0000000
D 1 1.00
0.14742541032 1.0000000
D 1 1.00
0.71E-01 1.0000000
F 1 1.00
6.9620000 1.0000000
F 1 1.00
2.2330000 1.0000000
F 1 1.00
0.7040000 1.0000000
G 1 1.00
3.2450000 1.0000000
****
Zn 0
S 11 1.00
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
S 4 1.00
1929.2689992 0.83077002177E-02
598.07122307 0.81882590163E-01
229.69667336 0.37588060221
99.416819228 0.71067260445
S 1 1.00
44.241101421 1.0000000
S 1 1.00
21.194367113 1.0000000
S 1 1.00
10.158731597 1.0000000
S 1 1.00
4.3746176158 1.0000000
S 1 1.00
2.0901489071 1.0000000
S 1 1.00
0.91869136437 1.0000000
S 1 1.00
0.19278660606 1.0000000
S 1 1.00
0.87329915171E-01 1.0000000
S 1 1.00
0.37552217126E-01 1.0000000
P 9 1.00
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
P 5 1.00
89.981131918 -0.96262847843E-02
32.241767106 -0.47509407258E-01
6.3809448581 0.45834100431
2.9477928353 0.94473799128
1.3200854955 0.75923464871
P 1 1.00
0.54424674445 1.0000000
P 1 1.00
0.25799971797 1.0000000
P 1 1.00
0.92863192359E-01 1.0000000
P 1 1.00
0.34059341410E-01 1.0000000
D 6 1.00
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
D 1 1.00
1.3355050671 1.0000000
D 1 1.00
0.55883176392 1.0000000
D 1 1.00
0.21180799287 1.0000000
D 1 1.00
0.83E-01 1.0000000
F 1 1.00
8.0200000 1.0000000
F 1 1.00
2.6140000 1.0000000
F 1 1.00
0.8360000 1.0000000
G 1 1.00
3.6170000 1.0000000
****
Ga 0
S 11 1.00
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
S 4 1.00
2101.2587253 0.83039611523E-02
650.97022519 0.82254127688E-01
250.22438356 0.38021717478
108.17616625 0.74503594690
S 1 1.00
51.057486710 1.0000000
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23.647474527 1.0000000
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11.361701144 1.0000000
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2.4102674998 1.0000000
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1.0741046685 1.0000000
S 1 1.00
0.25745075831 1.0000000
S 1 1.00
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S 1 1.00
0.52360599017E-01 1.0000000
P 9 1.00
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
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P 2 1.00
92.615613022 -0.85848284169E-01
33.750148165 -0.39435019538
P 4 1.00
7.3482283015 0.37941606569
3.7813384844 0.71306291866
2.3145183128 0.43210001481
0.80346859715 0.25838122797
P 1 1.00
1.5423710087 1.0000000
P 1 1.00
0.32910239639 1.0000000
P 1 1.00
0.11834088831 1.0000000
P 1 1.00
0.41627877699E-01 1.0000000
D 7 1.00
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
D 1 1.00
0.72655790500 1.0000000
D 1 1.00
0.28498585079 1.0000000
D 1 1.00
0.1120000 1.0000000
F 1 1.00
0.18100000000 1.0000000
F 1 1.00
0.47100000000 1.0000000
G 1 1.00
0.40320000000 1.0000000
****
Ge 0
S 11 1.00
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
S 4 1.00
2311.1055804 0.75033084731E-02
716.27089868 0.74778386626E-01
275.45330910 0.35092882302
118.93292565 0.72055989686
S 1 1.00
58.435699085 1.0000000
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26.261575973 1.0000000
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12.664880671 1.0000000
S 1 1.00
5.7269548505 1.0000000
S 1 1.00
2.7555023203 1.0000000
S 1 1.00
1.2432886754 1.0000000
S 1 1.00
0.33107183846 1.0000000
S 1 1.00
0.15964081368 1.0000000
S 1 1.00
0.68463178923E-01 1.0000000
P 9 1.00
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
P 2 1.00
100.88933962 -0.11146182144
36.640254741 -0.52324324314
P 4 1.00
8.0343224115 0.31484763263
4.5613438333 0.38737744790
3.1794882223 0.50034353638
0.92612041457 0.22656707948
P 1 1.00
1.7977040907 1.0000000
P 1 1.00
0.41386865432 1.0000000
P 1 1.00
0.15830798709 1.0000000
P 1 1.00
0.57877035911E-01 1.0000000
D 7 1.00
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
D 1 1.00
0.89484935267 1.0000000
D 1 1.00
0.35786074334 1.0000000
D 1 1.00
0.1400000 1.0000000
F 1 1.00
0.54920000000 1.0000000
F 1 1.00
0.21900000000 1.0000000
G 1 1.00
0.46810000000 1.0000000
****
As 0
S 11 1.00
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
S 4 1.00
2577.0870580 0.70752991980E-02
798.07872277 0.71383615256E-01
306.57574948 0.34287024634
132.27558802 0.74361403413
S 1 1.00
67.448702235 1.0000000
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29.209180441 1.0000000
S 1 1.00
14.156509326 1.0000000
S 1 1.00
6.5561506682 1.0000000
S 1 1.00
3.1392847238 1.0000000
S 1 1.00
1.4294631050 1.0000000
S 1 1.00
0.41103390885 1.0000000
S 1 1.00
0.20032453310 1.0000000
S 1 1.00
0.85669928850E-01 1.0000000
P 10 1.00
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
P 5 1.00
228.49024582 -0.24900140765E-02
86.313555488 -0.19482515843E-01
36.751366267 -0.61495071038E-01
8.5365149464 0.47258065062
4.1935128599 1.0236065079
P 1 1.00
2.0464980417 1.0000000
P 1 1.00
0.98000000000 1.0000000
P 1 1.00
0.40534340618 1.0000000
P 1 1.00
0.16655070471 1.0000000
P 1 1.00
0.65981706123E-01 1.0000000
D 7 1.00
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
D 1 1.00
1.0688204667 1.0000000
D 1 1.00
0.43305693742 1.0000000
D 1 1.00
0.1700000 1.0000000
F 1 1.00
0.26400000000 1.0000000
F 1 1.00
0.64400000000 1.0000000
G 1 1.00
0.54650000000 1.0000000
****
Se 0
S 11 1.00
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
S 4 1.00
2614.5153067 0.79113928518E-02
818.68552756 0.77187739408E-01
318.63398991 0.35672061949
139.04844125 0.75846750004
S 1 1.00
78.348734788 1.0000000
S 1 1.00
31.704290663 1.0000000
S 1 1.00
15.505859269 1.0000000
S 1 1.00
7.3227423625 1.0000000
S 1 1.00
3.4969483549 1.0000000
S 1 1.00
1.6121546085 1.0000000
S 1 1.00
0.49587158541 1.0000000
S 1 1.00
0.24092138175 1.0000000
S 1 1.00
0.10231739397 1.0000000
P 10 1.00
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
P 5 1.00
236.58209146 -0.12271649354E-02
90.576183214 -0.92584627774E-02
39.086689301 -0.28428728384E-01
9.3084344018 0.21201102192
4.6169923084 0.47117589805
P 1 1.00
2.2653477506 1.0000000
P 1 1.00
1.0800000000 1.0000000
P 1 1.00
0.47939328581 1.0000000
P 1 1.00
0.19619983845 1.0000000
P 1 1.00
0.76256339275E-01 1.0000000
D 7 1.00
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
D 1 1.00
1.2500769617 1.0000000
D 1 1.00
0.51172841843 1.0000000
D 1 1.00
0.2000000 1.0000000
F 1 1.00
0.28400000000 1.0000000
F 1 1.00
0.70970000000 1.0000000
G 1 1.00
0.57300000000 1.0000000
****
Br 0
S 11 1.00
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
S 4 1.00
3240.4086421 0.65905194070E-02
1000.4631935 0.68439609656E-01
383.37301682 0.34495478668
166.03929698 0.82315542085
S 1 1.00
87.919906994 1.0000000
S 1 1.00
35.675840068 1.0000000
S 1 1.00
17.543657842 1.0000000
S 1 1.00
8.4473660433 1.0000000
S 1 1.00
3.9666180616 1.0000000
S 1 1.00
1.8356815987 1.0000000
S 1 1.00
0.59084778776 1.0000000
S 1 1.00
0.28863218421 1.0000000
S 1 1.00
0.12153380537 1.0000000
P 10 1.00
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
P 5 1.00
253.71822146 -0.13729169381E-02
97.250818058 -0.10393811185E-01
42.034897960 -0.32204214612E-01
9.9685673555 0.24224770086
4.9395854745 0.53557868398
P 1 1.00
2.4382845475 1.0000000
P 1 1.00
1.1800000000 1.0000000
P 1 1.00
0.51047564965 1.0000000
P 1 1.00
0.21215851928 1.0000000
P 1 1.00
0.83943604990E-01 1.0000000
D 7 1.00
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
D 1 1.00
1.4393591843 1.0000000
D 1 1.00
0.59350441438 1.0000000
D 1 1.00
0.2300000 1.0000000
F 1 1.00
0.34070000000 1.0000000
F 1 1.00
0.82570000000 1.0000000
G 1 1.00
0.64910000000 1.0000000
****
def2-QZVP Basis set for 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, Fr, Ra, Ac, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No and Lr in Gaussian-format
****
Kr 0
S 11 1.00
11713823.008 0.56915790360E-05
1755253.3979 0.44214471278E-04
399717.41924 0.23227813842E-03
113285.79260 0.97973661050E-03
36977.205293 0.35537627541E-02
13355.036580 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
S 4 1.00
3260.4985521 0.73091509287E-02
1011.1069716 0.74040355445E-01
392.44359273 0.35414962222
173.21702132 0.80188286115
S 1 1.00
96.619988467 1.0000000000
S 1 1.00
38.158284867 1.0000000000
S 1 1.00
18.959517570 1.0000000000
S 1 1.00
9.2505996199 1.0000000000
S 1 1.00
4.3486517621 1.0000000000
S 1 1.00
2.0380324209 1.0000000000
S 1 1.00
0.69110152540 1.0000000000
S 1 1.00
0.33506065143 1.0000000000
S 1 1.00
0.14074441124 1.0000000000
P 10 1.00
28609.335767 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
P 5 1.00
261.37786869 -0.16397212361E-02
100.09932146 -0.12034797573E-01
44.012139363 -0.34891485263E-01
10.854010739 0.25212650561
5.4351930182 0.57400781830
P 1 1.00
2.7062805542 1.0000000000
P 1 1.00
1.3195633408 1.0000000000
P 1 1.00
0.58004455967 1.0000000000
P 1 1.00
0.24329976264 1.0000000000
P 1 1.00
0.96823725087E-01 1.0000000000
D 7 1.00
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
D 1 1.00
1.6363725142 0.20756718931
D 1 1.00
0.67845684728 1.0000000000
D 1 1.00
0.27 1.0
F 1 1.00
0.41300000000 1.0000000000
F 1 1.00
0.95570000000 1.0000000000
G 1 1.00
0.73950000000 1.0000000000
****
Rb 0
S 2 1.00
7.4744618040 0.26999390986
6.7296180594 -0.42624989529
S 1 1.00
2.7822883445 1.0000000000
S 1 1.00
0.53494544647 1.0000000000
S 1 1.00
0.22522959349 1.0000000000
S 1 1.00
0.50765580412E-01 1.0000000000
S 1 1.00
0.26940281781E-01 1.0000000000
S 1 1.00
0.13051395489E-01 1.0000000000
P 4 1.00
5.9998960731 0.54568549670E-01
3.2040784712 -0.26447792498
0.86991979950 0.50033505958
0.44104169728 0.75243449327
P 1 1.00
0.22139898232 1.0000000000
P 1 1.00
0.10679039696 1.0000000000
P 1 1.00
0.33292658822E-01 1.0000000000
P 1 1.00
0.12847003750E-01 1.0000000000
D 2 1.00
4.6530655240 -0.11653388661E-02
0.44914033653 0.15584297068
D 1 1.00
0.10089577190 0.48262396029
D 1 1.00
0.27432280711E-01 1.0000000000
D 1 1.00
0.95353625581E-02 1.0000000000
F 1 1.00
.85245
****
Sr 0
S 2 1.00
11.000000000 -0.26157031021
9.9000000000 0.36446668395
S 1 1.00
2.8771178206 1.0000000000
S 1 1.00
0.63364987829 1.0000000000
S 1 1.00
0.28588739731 1.0000000000
S 1 1.00
0.61938540840E-01 1.0000000000
S 1 1.00
0.31237518881E-01 1.0000000000
S 1 1.00
0.16266139051E-01 1.0000000000
P 4 1.00
7.6233499793 0.71548409039E-01
3.6643075442 -0.44232262175
0.97809648234 0.55690782709
0.77815253363 0.63437348922
P 1 1.00
0.40666316828 1.0000000000
P 1 1.00
0.18725455934 1.0000000000
P 1 1.00
0.56304594427E-01 1.0000000000
P 1 1.00
0.21826701680E-01 1.0000000000
D 2 1.00
4.3003648126 -0.43567751655E-02
0.84876551534 0.13176477946
D 1 1.00
0.29200562252 0.27410245307
D 1 1.00
0.94733990946E-01 1.0000000000
D 1 1.00
0.30479894317E-01 1.0000000000
F 1 1.00
.9954
****
Y 0
S 2 1.00
12.000000000 -0.27445870024
10.800000000 0.37995468727
S 1 1.00
3.1007372195 1.0000000000
S 1 1.00
0.74155427570 1.0000000000
S 1 1.00
0.34176775775 1.0000000000
S 1 1.00
0.79428797018E-01 1.0000000000
S 1 1.00
0.43308336524E-01 1.0000000000
S 1 1.00
0.21593224872E-01 1.0000000000
P 4 1.00
8.0336135138 0.73041700172E-01
4.0181723477 -0.41610436192
1.1052105890 0.55451897342
0.83219316692 0.62307196069
P 1 1.00
0.44762676666 1.0000000000
P 1 1.00
0.20523347112 1.0000000000
P 1 1.00
0.55045561759E-01 1.0000000000
P 1 1.00
0.22603027453E-01 1.0000000000
D 4 1.00
13.755105347 0.23830583863E-02
3.9629908552 -0.25068021047E-01
1.3427449755 0.22348991872
0.62579248108 0.55237929771
D 1 1.00
0.27632363958 1.0000000000
D 1 1.00
0.11706987754 1.0000000000
D 1 1.00
0.46601501035E-01 1.0000000000
F 1 1.00
0.76291 1.0
F 1 1.00
0.26515 1.0
F 1 1.00
0.09215 1.0
G 1 1.00
0.11149 1.0
****
Zr 0
S 2 1.00
13.000000000 0.30219052022
11.750000000 -0.41145056914
S 1 1.00
3.3679085035 1.0000000000
S 1 1.00
0.83813257389 1.0000000000
S 1 1.00
0.39094081796 1.0000000000
S 1 1.00
0.12165103956 1.0000000000
S 1 1.00
0.68995924030E-01 1.0000000000
S 1 1.00
0.28131941438E-01 1.0000000000
P 4 1.00
8.6639962104 0.73773984271E-01
4.4109566148 -0.40022747074
1.2360133871 0.54947233625
0.87445820593 0.61937721413
P 1 1.00
0.47713887642 1.0000000000
P 1 1.00
0.21764845261 1.0000000000
P 1 1.00
0.57837163627E-01 1.0000000000
P 1 1.00
0.20242456645E-01 1.0000000000
D 4 1.00
14.106535710 0.29285547494E-02
5.0597471810 -0.19680100129E-01
1.4340490314 0.24763912308
0.65933129072 0.53572735030
D 1 1.00
0.28894952351 1.0000000000
D 1 1.00
0.12160731860 1.0000000000
D 1 1.00
0.48470078407E-01 1.0000000000
F 1 1.00
1.14171 1.0
F 1 1.00
0.39261 1.0
F 1 1.00
0.13501 1.0
G 1 1.00
0.28989 1.0
****
Nb 0
S 2 1.00
13.500000000 -0.32410606901
12.200000000 0.44773333772
S 1 1.00
3.7169274051 1.0000000000
S 1 1.00
0.90652488058 1.0000000000
S 1 1.00
0.41577606051 1.0000000000
S 1 1.00
0.11042511303 1.0000000000
S 1 1.00
0.62821821279E-01 1.0000000000
S 1 1.00
0.28016289999E-01 1.0000000000
P 4 1.00
9.3098091725 0.73705483583E-01
4.8178682975 -0.38234456657
1.3632838380 0.54987821838
0.90647526151 0.61931035808
P 1 1.00
0.50089563075 1.0000000000
P 1 1.00
0.22793279437 1.0000000000
P 1 1.00
0.60000000000E-01 1.0000000000
P 1 1.00
0.20600000000E-01 1.0000000000
D 4 1.00
17.364404474 0.26413526976E-02
5.3680385855 -0.20806369564E-01
1.6586089067 0.24555637053
0.78121461396 0.53651499644
D 1 1.00
0.34874234803 1.0000000000
D 1 1.00
0.14844540532 1.0000000000
D 1 1.00
0.59334919015E-01 1.0000000000
F 1 1.00
1.53605 1.0
F 1 1.00
0.52270 1.0
F 1 1.00
0.17787 1.0
G 1 1.00
0.46829 1.0
****
Mo 0
S 3 1.00
15.000000000 0.57082903143E-01
13.500000000 -0.66824799324
12.571764111 0.75521146249
S 1 1.00
4.1304342348 1.0000000000
S 1 1.00
0.96478113331 1.0000000000
S 1 1.00
0.43736648981 1.0000000000
S 1 1.00
0.11318605514 1.0000000000
S 1 1.00
0.57579423658E-01 1.0000000000
S 1 1.00
0.27018151462E-01 1.0000000000
P 4 1.00
9.1087343439 0.10192125262
5.3495476626 -0.38460279534
1.4870196599 0.53457134734
0.90585473836 0.61724117143
P 1 1.00
0.50141240214 1.0000000000
P 1 1.00
0.23286318145 1.0000000000
P 1 1.00
0.62000000000E-01 1.0000000000
P 1 1.00
0.21000000000E-01 1.0000000000
D 4 1.00
17.215377137 0.30147475909E-02
5.8496916871 -0.28923836319E-01
1.8232967249 0.25398642015
0.86970233105 0.52725603860
D 1 1.00
0.39461697588 1.0000000000
D 1 1.00
0.17084141240 1.0000000000
D 1 1.00
0.69272819629E-01 1.0000000000
F 1 1.00
1.94625 1.0
F 1 1.00
0.65545 1.0
F 1 1.00
0.22074 1.0
G 1 1.00
0.64670 1.0
****
Tc 0
S 3 1.00
15.000000000 -0.31349221639
13.500000000 0.44793618799
7.1022525122 0.20051786822E-01
S 1 1.00
4.4415995038 1.0000000000
S 1 1.00
1.0660127848 1.0000000000
S 1 1.00
0.48568559673 1.0000000000
S 1 1.00
0.12654965451 1.0000000000
S 1 1.00
0.66997954399E-01 1.0000000000
S 1 1.00
0.29822104753E-01 1.0000000000
P 4 1.00
10.298029968 0.83867175334E-01
5.7213792785 -0.36246957884
1.6296063991 0.53649463822
0.97528623230 0.61837212480
P 1 1.00
0.53997625690 1.0000000000
P 1 1.00
0.25172025379 1.0000000000
P 1 1.00
0.64000000000E-01 1.0000000000
P 1 1.00
0.21500000000E-01 1.0000000000
D 4 1.00
18.617708386 0.27056783609E-02
5.8369803972 -0.35968645824E-01
2.0921979438 0.21334851537
1.0148117201 0.45713971996
D 1 1.00
0.46154215497 1.0000000000
D 1 1.00
0.19795071041 1.0000000000
D 1 1.00
0.78619872304E-01 1.0000000000
F 1 1.00
2.37240 1.0
F 1 1.00
0.79080 1.0
F 1 1.00
0.26360 1.0
G 1 1.00
0.82510 1.0
****
Ru 0
S 3 1.00
15.000000000 0.40205707045
13.500000000 -0.59417167365
7.2130868530 0.12541032854
S 1 1.00
4.5405901225 1.0000000000
S 1 1.00
1.1904973723 1.0000000000
S 1 1.00
0.54307531590 1.0000000000
S 1 1.00
0.13700563039 1.0000000000
S 1 1.00
0.73396375028E-01 1.0000000000
S 1 1.00
0.31250715458E-01 1.0000000000
P 4 1.00
11.388100061 0.55871461629E-01
6.1591005666 -0.25808446847
1.7320431063 0.42924265341
1.0194857402 0.43313353048
P 1 1.00
0.58131419111 1.0000000000
P 1 1.00
0.27290530268 1.0000000000
P 1 1.00
0.66000000000E-01 1.0000000000
P 1 1.00
0.22000000000E-01 1.0000000000
D 4 1.00
18.598247778 0.31556859652E-02
6.7883773752 -0.34551060293E-01
2.2470797667 0.21708566158
1.0884195428 0.42834135307
D 1 1.00
0.49787892886 1.0000000000
D 1 1.00
0.21481968266 1.0000000000
D 1 1.00
0.85666751170E-01 1.0000000000
F 1 1.00
2.82466 1.0
F 1 1.00
0.94314 1.0
F 1 1.00
0.31491 1.0
G 1 1.00
1.00930 1.0
****
Rh 0
S 3 1.00
15.000000000 0.50258059140
13.500000000 -0.76433277918
7.4051116103 0.31145290674
S 1 1.00
4.5131696431 1.0000000000
S 1 1.00
1.3235977422 1.0000000000
S 1 1.00
0.60954144541 1.0000000000
S 1 1.00
0.18907192773 1.0000000000
S 1 1.00
0.89080450794E-01 1.0000000000
S 1 1.00
0.34131567514E-01 1.0000000000
P 4 1.00
11.839425278 0.59787418531E-01
6.6953652636 -0.24743454054
1.8333616287 0.42987003231
1.0267931770 0.42547313311
P 1 1.00
0.58071767020 1.0000000000
P 1 1.00
0.27907753269 1.0000000000
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0.17161940245 1.0000000000
D 1 1.00
0.78780423402E-01 1.0000000000
D 1 1.00
0.35000047794E-01 1.0000000000
F 1 1.00
0.65580 1.0
F 1 1.00
0.25683 1.0
F 1 1.00
0.10058 1.0
G 1 1.00
0.17907 1.0
****
Hf 0
S 4 1.00
24.000000000 0.19369448644
16.000000000 -3.5064630782
14.400000000 4.3082581000
10.304504667 -0.91045809742
S 1 1.00
3.8372797792 1.0000000000
S 1 1.00
0.94649028050 1.0000000000
S 1 1.00
0.44397931299 1.0000000000
S 1 1.00
0.13656009445 1.0000000000
S 1 1.00
0.66549732509E-01 1.0000000000
S 1 1.00
0.28719110054E-01 1.0000000000
P 4 1.00
17.000000000 -0.30316491880E-01
11.738072097 0.10139279686
4.9203967161 -0.28227924657
1.1251726138 0.52032008501
P 1 1.00
0.54220114055 1.0000000000
P 1 1.00
0.25659447877 1.0000000000
P 1 1.00
0.10000000000 1.0000000000
P 1 1.00
0.41700000000E-01 1.0000000000
D 3 1.00
6.9644775309 0.90606952386E-01
5.7275227587 -0.16459899714
1.1503305416 0.51375718250
D 1 1.00
0.47559482991 0.97807169690
D 1 1.00
0.18774414759 1.0000000000
D 1 1.00
0.68439488104E-01 1.0000000000
F 1 1.00
0.80387 1.0
F 1 1.00
0.31547 1.0
F 1 1.00
0.12380 1.0
G 1 1.00
0.29036 1.0
****
Ta 0