/usr/share/psi4/basis/3-21g.gbs is in psi4-data 1:1.1-5.
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1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 | cartesian
!
! 3-21G EMSL Basis Set Exchange Library 3/17/14 9:40 AM
! Elements References
! -------- ----------
! H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
! Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
! J. Am. Chem. Soc. 104, 2797 (1983).
! K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
! Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
! Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
! Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
! Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
! E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
!
****
H 0
S 2 1.00
5.4471780 0.1562850
0.8245470 0.9046910
S 1 1.00
0.1831920 1.0000000
****
He 0
S 2 1.00
13.6267000 0.1752300
1.9993500 0.8934830
S 1 1.00
0.3829930 1.0000000
****
Li 0
S 3 1.00
36.8382000 0.0696686
5.4817200 0.3813460
1.1132700 0.6817020
SP 2 1.00
0.5402050 -0.2631270 0.1615460
0.1022550 1.1433900 0.9156630
SP 1 1.00
0.0285650 1.0000000 1.0000000
****
Be 0
S 3 1.00
71.8876000 0.0644263
10.7289000 0.3660960
2.2220500 0.6959340
SP 2 1.00
1.2954800 -0.4210640 0.2051320
0.2688810 1.2240700 0.8825280
SP 1 1.00
0.0773500 1.0000000 1.0000000
****
B 0
S 3 1.00
116.4340000 0.0629605
17.4314000 0.3633040
3.6801600 0.6972550
SP 2 1.00
2.2818700 -0.3686620 0.2311520
0.4652480 1.1994400 0.8667640
SP 1 1.00
0.1243280 1.0000000 1.0000000
****
C 0
S 3 1.00
172.2560000 0.0617669
25.9109000 0.3587940
5.5333500 0.7007130
SP 2 1.00
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
SP 1 1.00
0.1958570 1.0000000 1.0000000
****
N 0
S 3 1.00
242.7660000 0.0598657
36.4851000 0.3529550
7.8144900 0.7065130
SP 2 1.00
5.4252200 -0.4133010 0.2379720
1.1491500 1.2244200 0.8589530
SP 1 1.00
0.2832050 1.0000000 1.0000000
****
O 0
S 3 1.00
322.0370000 0.0592394
48.4308000 0.3515000
10.4206000 0.7076580
SP 2 1.00
7.4029400 -0.4044530 0.2445860
1.5762000 1.2215600 0.8539550
SP 1 1.00
0.3736840 1.0000000 1.0000000
****
F 0
S 3 1.00
413.8010000 0.0585483
62.2446000 0.3493080
13.4340000 0.7096320
SP 2 1.00
9.7775900 -0.4073270 0.2466800
2.0861700 1.2231400 0.8523210
SP 1 1.00
0.4823830 1.0000000 1.0000000
****
Ne 0
S 3 1.00
515.7240000 0.0581430
77.6538000 0.3479510
16.8136000 0.7107140
SP 2 1.00
12.4830000 -0.4099220 0.2474600
2.6645100 1.2243100 0.8517430
SP 1 1.00
0.6062500 1.0000000 1.0000000
****
Na 0
S 3 1.00
547.6130000 0.0674911
82.0678000 0.3935050
17.6917000 0.6656050
SP 3 1.00
17.5407000 -0.1119370 0.1282330
3.7939800 0.2546540 0.4715330
0.9064410 0.8444170 0.6042730
SP 2 1.00
0.5018240 -0.2196600 0.0090665
0.0609458 1.0891200 0.9972020
SP 1 1.00
0.0244349 1.0000000 1.0000000
****
Mg 0
S 3 1.00
652.8410000 0.0675982
98.3805000 0.3917780
21.2996000 0.6666610
SP 3 1.00
23.3727000 -0.1102460 0.1210140
5.1995300 0.1841190 0.4628100
1.3150800 0.8963990 0.6069070
SP 2 1.00
0.6113490 -0.3611010 0.0242633
0.1418410 1.2150500 0.9866730
SP 1 1.00
0.0464011 1.0000000 1.0000000
****
Al 0
S 3 1.00
775.7370000 0.0668347
116.9520000 0.3890610
25.3326000 0.6694680
SP 3 1.00
29.4796000 -0.1079020 0.1175740
6.6331400 0.1462450 0.4611740
1.7267500 0.9237300 0.6055350
SP 2 1.00
0.9461600 -0.3203270 0.0519383
0.2025060 1.1841200 0.9726600
SP 1 1.00
0.0639088 1.0000000 1.0000000
****
Si 0
S 3 1.00
910.6550000 0.0660823
137.3360000 0.3862290
29.7601000 0.6723800
SP 3 1.00
36.6716000 -0.1045110 0.1133550
8.3172900 0.1074100 0.4575780
2.2164500 0.9514460 0.6074270
SP 2 1.00
1.0791300 -0.3761080 0.0671030
0.3024220 1.2516500 0.9568830
SP 1 1.00
0.0933392 1.0000000 1.0000000
****
P 0
S 3 1.00
1054.9000000 0.0655410
159.1950000 0.3840360
34.5304000 0.6745410
SP 3 1.00
44.2866000 -0.1021300 0.1108510
10.1019000 0.0815920 0.4564950
2.7399700 0.9697880 0.6069360
SP 2 1.00
1.2186500 -0.3714950 0.0915820
0.3955460 1.2709900 0.9349240
SP 1 1.00
0.1228110 1.0000000 1.0000000
****
S 0
S 3 1.00
1210.6200000 0.0650070
182.7470000 0.3820400
39.6673000 0.6765450
SP 3 1.00
52.2236000 -0.1003100 0.1096460
11.9629000 0.0650880 0.4576490
3.2891100 0.9814550 0.6042610
SP 2 1.00
1.2238400 -0.2860890 0.1647770
0.4573030 1.2280600 0.8708550
SP 1 1.00
0.1422690 1.0000000 1.0000000
****
Cl 0
S 3 1.00
1376.4000000 0.0645827
207.8570000 0.3803630
45.1554000 0.6781900
SP 3 1.00
60.8014000 -0.0987639 0.1085980
13.9765000 0.0511338 0.4586820
3.8871000 0.9913370 0.6019620
SP 2 1.00
1.3529900 -0.2224010 0.2192160
0.5269550 1.1825200 0.8223210
SP 1 1.00
0.1667140 1.0000000 1.0000000
****
Ar 0
S 3 1.00
1553.7100000 0.0641707
234.6780000 0.3787970
51.0121000 0.6797520
SP 3 1.00
70.0453000 -0.0974661 0.1076190
16.1473000 0.0390569 0.4595760
4.5349200 0.9999160 0.6000410
SP 2 1.00
1.5420900 -0.1768660 0.2556870
0.6072670 1.1469000 0.7898420
SP 1 1.00
0.1953730 1.0000000 1.0000000
****
K 0
S 3 1.00
1721.1755000 0.0648747
260.0163300 0.3808593
56.6245540 0.6773681
SP 3 1.00
71.5572000 -0.1093429 0.1339654
15.4389400 0.1130640 0.5302673
4.4745510 0.9462575 0.5117992
SP 3 1.00
4.1212750 -0.2699730 0.01994922
1.1886210 0.3646323 0.43402130
0.3756740 0.8107533 0.64532260
SP 2 1.00
0.2445770 -0.2688250 0.0003081035
0.0389720 1.1289830 0.9998787
SP 1 1.00
0.0160630 1.0000000 1.0000000
****
Ca 0
S 3 1.00
1915.4348000 0.0646240
289.5332400 0.3798380
63.1063520 0.6783290
SP 3 1.00
80.3974400 -0.1093030 0.1354330
17.3307500 0.1089000 0.5372220
5.0836240 0.9492770 0.5018040
SP 3 1.00
4.7822290 -0.2816070 0.0190090
1.4625580 0.3410510 0.4360380
0.4792230 0.8381040 0.6386710
SP 2 1.00
0.4396820 -0.2697050 0.0003080
0.0591300 1.1132930 0.9998960
SP 1 1.00
0.0238970 1.0000000 1.0000000
****
Sc 0
S 3 1.00
2119.8870000 0.0644210
320.4299000 0.3791600
69.8989300 0.6789630
SP 3 1.00
89.7645000 -0.1093840 0.1363280
19.3851000 0.1050700 0.5418600
5.7314230 0.9522050 0.4950550
SP 3 1.00
5.4919380 -0.2852110 0.0176140
1.7437420 0.3241550 0.4336450
0.5662270 0.8565920 0.6425510
SP 2 1.00
0.5168020 -0.2626780 0.0003270
0.0672140 1.1080790 0.9998930
SP 1 1.00
0.0259850 1.0000000 1.0000000
D 2 1.00
5.7222150 0.2652360
1.3608490 0.8558610
D 1 1.00
0.3226520 1.0000000
****
Ti 0
S 3 1.00
2335.0200000 0.0642170
353.0441000 0.3784120
77.0584500 0.6796810
SP 3 1.00
99.5738700 -0.1094720 0.1372970
21.5467100 0.1019430 0.5458750
6.4139650 0.9546220 0.4890680
SP 3 1.00
6.2382790 -0.2861370 0.0192370
1.9961080 0.3218280 0.4404420
0.6464900 0.8595510 0.6356200
SP 2 1.00
0.5732850 -0.2424500 0.0002920
0.0731190 1.1000750 0.9999070
SP 1 1.00
0.0265380 1.0000000 1.0000000
D 2 1.00
7.0836660 0.2629210
1.7096340 0.8557720
D 1 1.00
0.4141230 1.0000000
****
V 0
S 3 1.00
2563.8770000 0.0639480
387.5340000 0.3775940
84.5982300 0.6805420
SP 3 1.00
109.7938000 -0.1098360 0.1384210
23.7692100 0.1007070 0.5504890
7.1229610 0.9556330 0.4824170
SP 3 1.00
6.9812040 -0.2884590 0.0218210
2.2198390 0.3364360 0.4567620
0.7198030 0.8481900 0.6186750
SP 2 1.00
0.6312620 -0.2364900 0.0001900
0.0800620 1.0977210 0.9999400
SP 1 1.00
0.0288650 1.0000000 1.0000000
D 2 1.00
8.3429170 0.2640620
2.0329440 0.8539660
D 1 1.00
0.4957120 1.0000000
****
Cr 0
S 3 1.00
2798.2940000 0.0638240
423.1370000 0.3770840
92.4388600 0.6809890
SP 3 1.00
120.2806000 -0.1177790 0.1398780
26.0372700 0.1014310 0.5559830
7.8441720 0.9571980 0.4748180
SP 3 1.00
7.7932760 -0.2888570 0.0221850
2.4971960 0.3351150 0.4616250
0.8051420 0.8502480 0.6145390
SP 2 1.00
0.7039210 -0.2322510 0.0001800
0.0861620 1.0936710 0.9999450
SP 1 1.00
0.0321990 1.0000000 1.0000000
D 2 1.00
9.6253390 0.2655960
2.3622640 0.8521560
D 1 1.00
0.5770940 1.0000000
****
Mn 0
S 3 1.00
3041.6860000 0.0637450
460.0901000 0.3767490
100.5958000 0.6812470
SP 3 1.00
131.7673000 -0.1102960 0.1404540
28.5691500 0.0981900 0.5578020
8.6605010 0.9576590 0.4715010
SP 3 1.00
8.5690810 -0.2917140 0.0242240
2.7681780 0.3439630 0.4686600
0.8872880 0.8451980 0.6074210
SP 2 1.00
0.7674430 -0.2300040 0.0003080
0.0920250 1.0914500 0.9999070
SP 1 1.00
0.0332650 1.0000000 1.0000000
D 2 1.00
11.0688400 0.2652720
2.7307070 0.8517950
D 1 1.00
0.6685090 1.0000000
****
Fe 0
S 3 1.00
3299.1840000 0.0635860
499.0886000 0.3762020
109.1614000 0.6817850
SP 3 1.00
143.4652000 -0.1105520 0.1411010
31.1685800 0.0968470 0.5603870
9.4836120 0.9587970 0.4676440
SP 3 1.00
9.4645650 -0.2920560 0.0237620
3.1003730 0.3375240 0.4689110
0.9864930 0.8519420 0.6083110
SP 2 1.00
0.8534120 -0.2279440 -0.0004260
0.0988120 1.0882870 1.0001240
SP 1 1.00
0.0364420 1.0000000 1.0000000
D 2 1.00
12.3544900 0.2686110
3.0556050 0.8492720
D 1 1.00
0.7385910 1.0000000
****
Co 0
S 3 1.00
3564.7620000 0.0634870
539.3908000 0.3758180
118.0449000 0.6821220
SP 3 1.00
155.4382000 -0.1109870 0.1420640
33.8156100 0.0967670 0.5634440
10.3332300 0.9589920 0.4630240
SP 3 1.00
10.3815200 -0.2922620 0.0263130
3.3827140 0.3432510 0.4769170
1.0769540 0.8469630 0.5991540
SP 2 1.00
0.9090150 -0.2174600 0.0002280
0.1050410 1.0849980 0.9999340
SP 1 1.00
0.0372570 1.0000000 1.0000000
D 2 1.00
13.7407000 0.2709550
3.4089830 0.8473420
D 1 1.00
0.8186410 1.0000000
****
Ni 0
S 3 1.00
3848.0050000 0.0632660
582.0307000 0.3751710
127.3674000 0.6828240
SP 3 1.00
168.2896000 -0.1111150 0.1424900
36.6563300 0.0953240 0.5655470
11.2321200 0.9601610 0.4599930
SP 3 1.00
11.3587700 -0.2920600 0.0261380
3.7388460 0.3375410 0.4765980
1.1824630 0.8525330 0.6003800
SP 2 1.00
0.9889040 -0.2136870 0.0002940
0.1110250 1.0819330 0.9999170
SP 1 1.00
0.0392580 1.0000000 1.0000000
D 2 1.00
15.2206900 0.2726060
3.7860200 0.8459280
D 1 1.00
0.9045570 1.0000000
****
Cu 0
S 3 1.00
4134.3020000 0.0631880
625.4912000 0.3748450
136.9556000 0.6831000
SP 3 1.00
181.4960000 -0.1113200 0.1430840
39.5743100 0.0944870 0.5677560
12.1624600 0.9608790 0.4567140
SP 3 1.00
12.3511100 -0.2922230 0.0277270
4.0496510 0.3429910 0.4835240
1.2792250 0.8479460 0.5929780
SP 2 1.00
1.0498040 -0.2065080 0.0001390
0.1169330 1.0792730 0.9999610
SP 1 1.00
0.0007510 1.0000000 1.0000000
D 2 1.00
16.7593800 0.2741120
4.1789770 0.8446250
D 1 1.00
0.9943270 1.0000000
****
Zn 0
S 3 1.00
4432.2880000 0.0630930
670.6601000 0.3745040
146.9024000 0.6834160
SP 3 1.00
195.0042000 -0.1116280 0.1438060
42.5688900 0.0943360 0.5700020
13.1214300 0.9611000 0.4533120
SP 3 1.00
13.4023100 -0.2917810 0.0287050
4.3999060 0.3426140 0.4862520
1.3851480 0.8482840 0.5902350
SP 2 1.00
1.1215580 -0.2023710 0.0003440
0.1229440 1.0770350 0.9999050
SP 1 1.00
0.0421930 1.0000000 1.0000000
D 2 1.00
18.3682000 0.2753860
4.5913040 0.8434770
D 1 1.00
1.0902030 1.0000000
****
Ga 0
S 3 1.00
4751.8979000 0.0628400
718.9205400 0.3736110
157.4459200 0.6843630
SP 3 1.00
209.5834000 -0.1115160 0.1442660
45.6917100 0.0926960 0.5731780
14.1329700 0.9622870 0.4490860
SP 3 1.00
14.5995400 0.2910290 0.0265620
4.8608420 -0.3231880 0.4833140
1.5491110 -0.8643910 0.5924300
SP 2 1.00
1.2679430 -0.2851310 0.0301830
0.1883990 1.1280220 0.9884660
SP 1 1.00
0.0572370 1.0000000 1.0000000
D 3 1.00
21.2925300 0.1619900
5.3931660 0.5116740
1.3338830 0.5898730
****
Ge 0
S 3 1.00
5073.7499000 0.0627250
767.7241700 0.3731670
168.1888100 0.6847870
SP 3 1.00
224.4360000 -0.1115150 0.1446400
48.9554300 0.0912000 0.5753800
15.1837000 0.9634490 0.4459950
SP 3 1.00
15.9125700 -0.2895650 0.0229730
5.4414370 0.2938830 0.4732450
1.7426030 0.8891990 0.6032780
SP 2 1.00
1.4665380 -0.3967340 0.0278930
0.2630930 1.1906700 0.9874900
SP 1 1.00
0.0848210 1.0000000 1.0000000
D 3 1.00
24.3214210 0.1577990
6.2238140 0.5114920
1.5887370 0.5857700
****
As 0
S 3 1.00
5407.6138000 0.0626010
818.1743600 0.3727790
179.2656900 0.6851840
SP 3 1.00
237.7783000 -0.1128380 0.1496800
54.2566200 0.0872270 0.5623220
16.3280300 0.9681880 0.4593230
SP 3 1.00
17.1018500 -0.2914540 0.0256860
5.8051440 0.2969620 0.4833970
1.9020840 0.8865790 0.5887850
SP 2 1.00
1.6754040 -0.5057610 0.0252820
0.3416560 1.2517640 0.9874330
SP 1 1.00
0.1136300 1.0000000 1.0000000
D 3 1.00
27.4372090 0.1544950
7.0840440 0.5114320
1.8558230 0.5821940
****
Se 0
S 3 1.00
5751.3215000 0.0624930
870.2572100 0.3723680
190.7294900 0.6855800
SP 3 1.00
255.0164000 -0.1119080 0.1461490
55.5765400 0.0909990 0.5813710
17.3566100 0.9636680 0.4374600
SP 3 1.00
18.4456800 -0.2917930 0.0244210
6.3287590 0.2846210 0.4833650
2.0967580 0.8973050 0.5879040
SP 2 1.00
1.8726330 -0.5677640 0.0282550
0.4174740 1.2941270 0.9849060
SP 1 1.00
0.1370910 1.0000000 1.0000000
D 3 1.00
30.6274640 0.1519860
7.9712760 0.5116400
2.1348100 0.5786940
****
Br 0
S 3 1.00
6103.2899000 0.0624180
923.6974300 0.3720410
202.5203100 0.6858730
SP 3 1.00
270.6015000 -0.1121490 0.1477510
58.2535700 0.0931450 0.6010560
18.4693300 0.9616790 0.4128700
SP 3 1.00
19.7614200 -0.2938700 0.0250070
6.8217520 0.2802660 0.4866100
2.2916290 0.9020360 0.5824230
SP 2 1.00
2.1312060 -0.6518030 0.0287080
0.4993540 1.3360120 0.9840700
SP 1 1.00
0.1647640 1.0000000 1.0000000
D 3 1.00
33.9650970 0.1496670
8.9008310 0.5117480
2.4284360 0.5759150
****
Kr 0
S 3 1.00
6446.6307000 0.0625400
976.8757000 0.3721070
214.4795500 0.6856110
SP 3 1.00
287.6446000 -0.1120610 0.1475280
62.6200900 0.0901390 0.5868920
19.6917400 0.9643300 0.4295070
SP 3 1.00
21.1232100 -0.2958170 0.0260700
7.3032860 0.2792170 0.4922500
2.4888500 0.9037300 0.5742740
SP 2 1.00
2.3613740 -0.7202450 0.0287750
0.5860160 1.3768460 0.9833390
SP 1 1.00
0.1944470 1.0000000 1.0000000
D 3 1.00
37.3681030 0.1479470
9.8543130 0.5121720
2.7327950 0.5729500
****
Rb 0
S 3 1.00
6816.7225000 0.0624960
1033.0007000 0.3719500
226.9086100 0.6857290
SP 3 1.00
304.1283000 -0.1123300 0.1484410
66.2605800 0.0907510 0.5891250
20.9194500 0.9639410 0.4258250
SP 3 1.00
22.4653300 -0.3004850 0.0244540
7.8774680 0.2783570 0.4944540
2.7052710 0.9076100 0.5718570
SP 3 1.00
2.6921160 -0.3311620 0.0119010
0.7230560 0.5096990 0.4951730
0.2598380 0.6982460 0.5737240
SP 2 1.00
0.1897140 -0.2711930 0.0003080
0.0339970 1.1415500 0.9998650
SP 1 1.00
0.0147120 1.0000000 1.0000000
D 3 1.00
40.8660310 0.1466040
10.8408850 0.5127250
3.0508340 0.5699800
****
Sr 0
S 3 1.00
7215.4735000 0.0622820
1092.8519000 0.3713100
239.9818200 0.6864440
SP 3 1.00
322.1246000 -0.1122350 0.1488370
70.0904600 0.0895440 0.5919470
22.1764100 0.9648130 0.4221710
SP 3 1.00
23.9276300 -0.3024720 0.0248370
8.4751140 0.2700840 0.4934780
2.9429340 0.9159200 0.5709830
SP 3 1.00
2.9409660 -0.3519850 0.0097230
0.8523560 0.4972550 0.4983220
0.3215370 0.7238600 0.5650560
SP 2 1.00
0.3480420 -0.2851470 0.0003080
0.0481770 1.1209390 0.9998930
SP 1 1.00
0.0218030 1.0000000 1.0000000
D 3 1.00
44.5661150 0.1451270
11.8814890 0.5130680
3.3875580 0.5676640
****
Y 0
S 3 1.00
7646.4210000 0.0618910
1156.8630000 0.3702070
253.7152000 0.6877560
SP 3 1.00
341.8540000 -0.1119000 0.1485720
74.2098600 0.0868050 0.5943070
23.5135200 0.9667850 0.4196040
SP 3 1.00
18.8626000 -1.4778730 -0.7041410
16.4540500 1.3472590 1.0578620
3.4845000 1.0062310 0.7393820
SP 3 1.00
3.2217330 -0.3699580 0.0024940
1.0507050 0.4308640 0.4537620
0.3925920 0.8020870 0.6130680
SP 2 1.00
0.4327640 -0.3464580 -0.0013370
0.0570120 1.1327770 1.0004400
SP 1 1.00
0.0237540 1.0000000 1.0000000
D 3 1.00
50.3537500 0.1367960
13.5307800 0.5019060
3.9449960 0.5788600
D 2 1.00
1.5301370 0.3384030
0.6300670 0.7293290
D 1 1.00
0.2165880 1.0000000
****
Zr 0
S 3 1.00
8084.5920000 0.0615780
1221.6680000 0.3693990
267.6917000 0.6887280
SP 3 1.00
361.0212000 -0.1119070 0.1487620
78.3049500 0.0858400 0.5965690
24.8452300 0.9675130 0.4167850
SP 3 1.00
20.0062800 -1.5443490 -0.7568480
17.5741500 1.4095960 1.1120900
3.7429850 1.0093490 0.7368020
SP 3 1.00
3.5547880 -0.3793870 0.0025990
1.1789920 0.4232850 0.4599760
0.4446970 0.8140680 0.6058490
SP 2 1.00
0.5050490 -0.3295120 -0.0012490
0.0621160 1.1207090 1.0003840
SP 1 1.00
0.0255800 1.0000000 1.0000000
D 3 1.00
54.7232300 0.1348240
14.7741600 0.5005540
4.3589610 0.5787820
D 2 1.00
1.8628420 0.2850320
0.6433130 0.7972070
D 1 1.00
0.1993950 1.0000000
****
Nb 0
S 3 1.00
8466.5170000 0.0618040
1281.2610000 0.3698050
281.2311000 0.6880790
SP 3 1.00
379.4729000 -0.1121060 0.1496670
82.3358900 0.0865030 0.5987180
26.2224800 0.9670570 0.4132380
SP 3 1.00
21.1629400 -1.5551310 -0.7554620
18.5897800 1.4179390 1.1139660
4.0099810 1.0106200 0.7327670
SP 3 1.00
3.8363750 -0.3891040 0.0032900
1.3033250 0.4349700 0.4716450
0.4934310 0.8115900 0.5936990
SP 2 1.00
0.5723730 -0.3156090 -0.0011330
0.0682030 1.1140470 1.0003380
SP 1 1.00
0.0271570 1.0000000 1.0000000
D 3 1.00
59.0121900 0.1337100
16.0127900 0.5000390
4.7771850 0.5775380
D 2 1.00
1.9704430 0.3106810
0.6619350 0.7800690
D 1 1.00
0.2059970 1.0000000
****
Mo 0
S 3 1.00
8899.4910000 0.0617060
1346.7640000 0.3694540
295.6352000 0.6884340
SP 3 1.00
399.3139000 -0.1121440 0.1500660
86.5935600 0.0860110 0.6007690
27.6390400 0.9674330 0.4103860
SP 3 1.00
22.5029200 -1.4223060 -0.6680660
19.4917100 1.2841850 1.0303460
4.2781800 1.0108660 0.7283480
SP 3 1.00
4.1630210 -0.3964230 0.0029630
1.4353050 0.4370790 0.4791470
0.5437820 0.8148460 0.5864870
SP 2 1.00
0.6318010 -0.3033620 -0.0010790
0.0732580 1.1084130 1.0003130
SP 1 1.00
0.0280250 1.0000000 1.0000000
D 3 1.00
63.7804500 0.1317390
17.3735800 0.4985320
5.2307840 0.5781780
D 2 1.00
2.2709370 0.3112640
0.7546530 0.7810340
D 1 1.00
0.2351420 1.0000000
****
Tc 0
S 3 1.00
9329.4820000 0.0617120
1412.5060000 0.3693370
310.2643000 0.6884720
SP 3 1.00
418.8175000 -0.1124030 0.1500720
91.2507800 0.0853180 0.6000570
29.1121200 0.9681770 0.4109860
SP 3 1.00
25.9106400 -1.3804460 -1.6552710
23.2677000 1.1979000 1.9860200
4.7070830 1.0526490 0.7290340
SP 3 1.00
4.4411380 -0.4041140 0.0122910
1.5956390 0.4398380 0.4632070
0.5955600 0.8219360 0.5983830
SP 2 1.00
0.6738810 -0.2700030 -0.0009200
0.0772410 1.0991500 1.0002640
SP 1 1.00
0.0286960 1.0000000 1.0000000
D 3 1.00
68.7837500 0.1296930
18.8038900 0.4966190
5.7052280 0.5795470
D 2 1.00
2.5991640 0.3092190
0.8622760 0.7829060
D 1 1.00
0.2706070 1.0000000
****
Ru 0
S 3 1.00
9786.1610000 0.0616050
1481.4770000 0.3689820
325.4122000 0.6888450
SP 3 1.00
439.8665000 -0.1123910 0.1503790
95.7627300 0.0846940 0.6019290
30.6056600 0.9686380 0.4084640
SP 3 1.00
27.2773700 -1.3955530 -1.6686180
24.5108200 1.2108520 2.0027900
5.0089460 1.0540450 0.7251440
SP 3 1.00
4.7658120 -0.4103630 0.0112740
1.7345310 0.4480030 0.4727030
0.6466360 0.8198080 0.5898430
SP 2 1.00
0.7406620 -0.2639660 -0.0007620
0.0821710 1.0948570 1.0002120
SP 1 1.00
0.0300970 1.0000000 1.0000000
D 3 1.00
73.9833000 0.1277600
20.2814900 0.4951470
6.1942980 0.5806550
D 2 1.00
2.8891080 0.3159940
0.9539610 0.7780660
D 1 1.00
0.2958810 1.0000000
****
Rh 0
S 3 1.00
10217.7100000 0.0617320
1548.4120000 0.3691530
340.4990000 0.6885140
SP 3 1.00
460.7593000 -0.1124460 0.1508580
100.3289000 0.0843810 0.6035140
32.1397100 0.9689020 0.4060250
SP 3 1.00
28.7932900 -1.4040910 -1.7122180
25.9176800 1.2161690 2.0476030
5.3206400 1.0565550 0.7229830
SP 3 1.00
5.1097480 -0.4126470 0.0093740
1.8754140 0.4518850 0.4815540
0.6995580 0.8188990 0.5822310
SP 2 1.00
0.8005710 -0.2553480 -0.0007760
0.0873210 1.0913080 1.0002120
SP 1 1.00
0.0314070 1.0000000 1.0000000
D 3 1.00
79.2559700 0.1261900
21.7894500 0.4939540
6.6975180 0.5813300
D 2 1.00
3.1909080 0.3210400
1.0545750 0.7738520
D 1 1.00
0.3260790 1.0000000
****
Pd 0
S 3 1.00
10728.7400000 0.0614290
1624.0740000 0.3683280
356.7937000 0.6895030
SP 3 1.00
482.4783000 -0.1126790 0.1510790
105.0590000 0.0846120 0.6050920
33.6814500 0.9687870 0.4039800
SP 3 1.00
30.1865400 -1.4185470 -1.7098170
27.1664200 1.2294440 2.0493080
5.6359340 1.0570830 0.7186300
SP 3 1.00
5.4753740 -0.4172610 0.0115840
1.9976040 0.4705880 0.4974550
0.7439300 0.8046360 0.5655270
SP 2 1.00
0.8901630 -0.2784320 -0.0012720
0.0928210 1.0930280 1.0003320
SP 1 1.00
0.0337740 1.0000000 1.0000000
D 3 1.00
84.2369100 0.1256430
23.2491900 0.4937200
7.1967600 0.5803430
D 2 1.00
3.4730770 0.3281540
1.1480500 0.7680270
D 1 1.00
0.3548110 1.0000000
****
Ag 0
S 3 1.00
11190.7800000 0.0614950
1695.0770000 0.3684050
372.6752000 0.6893250
SP 3 1.00
504.6162000 -0.1126580 0.1514800
109.8718000 0.0840280 0.6065140
35.2951300 0.9692340 0.4018300
SP 3 1.00
31.5687700 -1.4220280 -1.6733660
28.3439700 1.2340980 2.0189760
5.9451270 1.0556830 0.7126890
SP 3 1.00
5.8002560 -0.4196170 0.0143040
2.1272560 0.4843500 0.5071940
0.7935510 0.7952030 0.5539740
SP 2 1.00
0.9285440 -0.2523000 -0.0014810
0.0972550 1.0873920 1.0003880
SP 1 1.00
0.0349330 1.0000000 1.0000000
D 3 1.00
89.9333500 0.1240160
24.8749600 0.4923830
7.7381910 0.5814970
D 2 1.00
3.7965570 0.3314260
1.2566440 0.7651630
D 1 1.00
0.3881330 1.0000000
****
Cd 0
S 3 1.00
11686.0900000 0.0614270
1770.1110000 0.3681570
389.2090000 0.6895720
SP 3 1.00
527.6004000 -0.1125920 0.1518050
114.8329000 0.0832700 0.6077600
36.9582900 0.9697980 0.3999630
SP 3 1.00
33.0154800 -1.4064710 -1.6090240
29.5454300 1.2181560 1.9595680
6.2785080 1.0555200 0.7080270
SP 3 1.00
6.1505960 -0.4229210 0.0144820
2.2597460 0.4987710 0.5186610
0.8414260 0.7850760 0.5426660
SP 2 1.00
0.9490690 -0.2215550 -0.0015400
0.1014880 1.0809440 1.0004120
SP 1 1.00
0.0359870 1.0000000 1.0000000
D 3 1.00
95.4727400 0.1230830
26.4819600 0.4916770
8.2828860 0.5815410
D 2 1.00
4.0821410 0.3379410
1.3572790 0.7591680
D 1 1.00
0.4208310 1.0000000
****
In 0
S 3 1.00
12214.5470000 0.0612480
1848.9136000 0.3676750
406.3683300 0.6901360
SP 3 1.00
550.4423000 -0.1127090 0.1523700
119.7744000 0.0834440 0.6096510
38.6692700 0.9696880 0.3970250
SP 3 1.00
47.0293100 -0.2758950 -0.1408480
22.4964200 0.0597730 0.5290870
6.6971170 1.0821480 0.6620680
SP 3 1.00
6.5723600 -0.4284830 0.0109130
2.5021580 0.4633640 0.5036760
0.9420250 0.8219680 0.5581810
SP 2 1.00
1.0012210 -0.4364170 0.0231630
0.1659700 1.1898930 0.9903310
SP 1 1.00
0.0543400 1.0000000 1.0000000
D 3 1.00
102.1735600 0.1205560
28.3946320 0.4884980
8.9248050 0.5850190
D 3 1.00
4.5353640 0.2508570
1.5371480 0.5693110
0.4994920 0.3840640
****
Sn 0
S 3 1.00
12741.6740000 0.0611350
1928.4692000 0.3672930
423.8079700 0.6905450
SP 3 1.00
574.2875000 -0.1127460 0.1525800
124.9537000 0.0828630 0.6110110
40.3957600 0.9701510 0.3951550
SP 3 1.00
48.8066200 -0.2824530 -0.1509630
23.8358800 0.0660560 0.5399680
7.0482960 1.0819870 0.6604820
SP 3 1.00
6.9733780 -0.4340360 0.0119510
2.6930400 0.4610290 0.5067190
1.0259580 0.8285580 0.5529110
SP 2 1.00
1.1314630 -0.5252080 0.0210710
0.2034090 1.2292260 0.9905910
SP 1 1.00
0.0705640 1.0000000 1.0000000
D 3 1.00
108.0563000 0.1198240
30.1315760 0.4875910
9.5300360 0.5849870
D 3 1.00
4.9626100 0.2529490
1.7120830 0.5727610
0.5771950 0.3690390
****
Sb 0
S 3 1.00
13289.3830000 0.0609840
2010.5218000 0.3668490
441.6981500 0.6910500
SP 3 1.00
598.8890000 -0.1127200 0.1530670
130.0385000 0.0826440 0.6135970
42.1328600 0.9702580 0.3916990
SP 3 1.00
51.5133300 -0.2770430 -0.1378700
24.4359500 0.0575030 0.5363550
7.4209310 1.0847030 0.6508680
SP 3 1.00
7.3142350 -0.4403810 0.0153050
2.8440530 0.4737340 0.5160830
1.1058550 0.8221350 0.5387570
SP 2 1.00
1.2786370 -0.6016950 0.0222530
0.2412320 1.2586920 0.9896430
SP 1 1.00
0.0866300 1.0000000 1.0000000
D 3 1.00
115.8095500 0.1166280
32.3058350 0.4834360
10.2503280 0.5901400
D 3 1.00
5.4862100 0.2483660
1.9216200 0.5743150
0.6660630 0.3643040
****
Te 0
S 3 1.00
13796.5600000 0.0610860
2088.8798000 0.3669630
459.3931900 0.6907940
SP 3 1.00
623.2631000 -0.1128200 0.1534190
135.3600000 0.0822520 0.6149000
44.0004800 0.9706010 0.3895160
SP 3 1.00
54.1907800 -0.2744120 -0.1433310
25.8203900 0.0518300 0.5391880
7.8095830 1.0876220 0.6522850
SP 3 1.00
7.7642170 -0.4467310 0.0127460
3.0439320 0.4694700 0.5221230
1.1992530 0.8298110 0.5326610
SP 2 1.00
1.3403640 -0.5904700 0.0255880
0.2780880 1.2819680 0.9871020
SP 1 1.00
0.0967260 1.0000000 1.0000000
D 3 1.00
121.4083000 0.1169140
34.0152170 0.4835560
10.8691380 0.5883860
D 3 1.00
5.8031110 0.2601940
2.0580660 0.5797760
0.7328300 0.3405580
****
I 0
S 3 1.00
14351.1860000 0.0610030
2173.0741000 0.3666400
477.8720500 0.6911310
SP 3 1.00
648.1887000 -0.1128510 0.1541140
140.3064000 0.0832280 0.6194620
45.6988000 0.9697520 0.3837580
SP 3 1.00
56.6946900 -0.2736970 -0.1523220
27.4887500 0.0465000 0.5437690
8.2090960 1.0915760 0.6561680
SP 3 1.00
8.1916790 -0.4508280 0.0118700
3.2445960 0.4632090 0.5265250
1.3004890 0.8386360 0.5266080
SP 2 1.00
1.4513800 -0.6658520 0.0275410
0.3281030 1.3285840 0.9851370
SP 1 1.00
0.1150760 1.0000000 1.0000000
D 3 1.00
128.0902600 0.1158640
35.9823780 0.4820490
11.5511160 0.5894450
D 3 1.00
6.1461520 0.2681820
2.2209370 0.5800610
0.8099120 0.3262260
****
Xe 0
S 3 1.00
14902.2360000 0.0609970
2256.5383000 0.3666290
496.3731700 0.6911150
SP 3 1.00
673.6611000 -0.1129130 0.1544270
145.8491000 0.0829050 0.6206170
47.5770800 0.9700290 0.3820040
SP 3 1.00
59.1675200 -0.2739770 -0.1518570
28.6115900 0.0455300 0.5471510
8.5965960 1.0925280 0.6519540
SP 3 1.00
8.6386760 -0.4558410 0.0095850
3.4628180 0.4617360 0.5298190
1.4010400 0.8442880 0.5235980
SP 2 1.00
1.5784740 -0.7277720 0.0280720
0.3750810 1.3627970 0.9842640
SP 1 1.00
0.1331790 1.0000000 1.0000000
D 3 1.00
134.9133100 0.1150110
37.9563870 0.4815950
12.2274750 0.5896130
D 3 1.00
6.6004930 0.2718840
2.3980510 0.5855570
0.8864820 0.3127460
****
Cs 0
S 3 1.00
15525.8660000 0.0607240
2349.0055000 0.3658420
516.2355500 0.6920470
S 3 1.00
687.5050500 -0.1102130
67.1911570 0.7272030
27.9920030 0.3401430
S 3 1.00
60.1681880 -0.2753150
10.8686940 0.8901280
4.7407050 0.2648630
S 3 1.00
9.8871630 -0.3688270
2.3693430 0.8325820
1.1416760 0.3887890
S 3 1.00
1.7690780 -0.3409420
0.3836200 0.7000970
0.1713060 0.4934520
S 2 1.00
0.2118490 -0.2750220
0.0403240 0.1936040
S 1 1.00
0.0170580 1.0000000
P 3 1.00
1024.2833000 0.0791850
239.6488900 0.4199330
71.2555480 0.6432510
P 3 1.00
139.4586400 -0.0331230
25.8108100 0.3891080
10.1394520 0.6790330
P 3 1.00
4.3242440 0.3816690
1.9364150 0.5769760
0.8145050 0.1154050
P 1 1.00
0.5945840 1.0000000
P 1 1.00
0.2749920 1.0000000
P 1 1.00
0.1115530 1.0000000
D 3 1.00
144.0513900 0.1118300
40.5051460 0.4768350
13.0862440 0.5954170
D 3 1.00
7.3715780 0.2537250
2.7248240 0.5788860
1.0266780 0.3325980
****
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