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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 | # 3-21G EMSL Basis Set Exchange Library 4/15/11 10:04 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)
#
basis "H_3-21G" CARTESIAN
H S
5.4471780 0.1562850
0.8245470 0.9046910
H S
0.1831920 1.0000000
end
basis "He_3-21G" CARTESIAN
He S
13.6267000 0.1752300
1.9993500 0.8934830
He S
0.3829930 1.0000000
end
basis "Li_3-21G" CARTESIAN
Li S
36.8382000 0.0696686
5.4817200 0.3813460
1.1132700 0.6817020
Li SP
0.5402050 -0.2631270 0.1615460
0.1022550 1.1433900 0.9156630
Li SP
0.0285650 1.0000000 1.0000000
end
basis "Be_3-21G" CARTESIAN
Be S
71.8876000 0.0644263
10.7289000 0.3660960
2.2220500 0.6959340
Be SP
1.2954800 -0.4210640 0.2051320
0.2688810 1.2240700 0.8825280
Be SP
0.0773500 1.0000000 1.0000000
end
basis "B_3-21G" CARTESIAN
B S
116.4340000 0.0629605
17.4314000 0.3633040
3.6801600 0.6972550
B SP
2.2818700 -0.3686620 0.2311520
0.4652480 1.1994400 0.8667640
B SP
0.1243280 1.0000000 1.0000000
end
basis "C_3-21G" CARTESIAN
C S
172.2560000 0.0617669
25.9109000 0.3587940
5.5333500 0.7007130
C SP
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
C SP
0.1958570 1.0000000 1.0000000
end
basis "N_3-21G" CARTESIAN
N S
242.7660000 0.0598657
36.4851000 0.3529550
7.8144900 0.7065130
N SP
5.4252200 -0.4133010 0.2379720
1.1491500 1.2244200 0.8589530
N SP
0.2832050 1.0000000 1.0000000
end
basis "O_3-21G" CARTESIAN
O S
322.0370000 0.0592394
48.4308000 0.3515000
10.4206000 0.7076580
O SP
7.4029400 -0.4044530 0.2445860
1.5762000 1.2215600 0.8539550
O SP
0.3736840 1.0000000 1.0000000
end
basis "F_3-21G" CARTESIAN
F S
413.8010000 0.0585483
62.2446000 0.3493080
13.4340000 0.7096320
F SP
9.7775900 -0.4073270 0.2466800
2.0861700 1.2231400 0.8523210
F SP
0.4823830 1.0000000 1.0000000
end
basis "Ne_3-21G" CARTESIAN
Ne S
515.7240000 0.0581430
77.6538000 0.3479510
16.8136000 0.7107140
Ne SP
12.4830000 -0.4099220 0.2474600
2.6645100 1.2243100 0.8517430
Ne SP
0.6062500 1.0000000 1.0000000
end
basis "Na_3-21G" CARTESIAN
Na S
547.6130000 0.0674911
82.0678000 0.3935050
17.6917000 0.6656050
Na SP
17.5407000 -0.1119370 0.1282330
3.7939800 0.2546540 0.4715330
0.9064410 0.8444170 0.6042730
Na SP
0.5018240 -0.2196600 0.0090665
0.0609458 1.0891200 0.9972020
Na SP
0.0244349 1.0000000 1.0000000
end
basis "Mg_3-21G" CARTESIAN
Mg S
652.8410000 0.0675982
98.3805000 0.3917780
21.2996000 0.6666610
Mg SP
23.3727000 -0.1102460 0.1210140
5.1995300 0.1841190 0.4628100
1.3150800 0.8963990 0.6069070
Mg SP
0.6113490 -0.3611010 0.0242633
0.1418410 1.2150500 0.9866730
Mg SP
0.0464011 1.0000000 1.0000000
end
basis "Al_3-21G" CARTESIAN
Al S
775.7370000 0.0668347
116.9520000 0.3890610
25.3326000 0.6694680
Al SP
29.4796000 -0.1079020 0.1175740
6.6331400 0.1462450 0.4611740
1.7267500 0.9237300 0.6055350
Al SP
0.9461600 -0.3203270 0.0519383
0.2025060 1.1841200 0.9726600
Al SP
0.0639088 1.0000000 1.0000000
end
basis "Si_3-21G" CARTESIAN
Si S
910.6550000 0.0660823
137.3360000 0.3862290
29.7601000 0.6723800
Si SP
36.6716000 -0.1045110 0.1133550
8.3172900 0.1074100 0.4575780
2.2164500 0.9514460 0.6074270
Si SP
1.0791300 -0.3761080 0.0671030
0.3024220 1.2516500 0.9568830
Si SP
0.0933392 1.0000000 1.0000000
end
basis "P_3-21G" CARTESIAN
P S
1054.9000000 0.0655410
159.1950000 0.3840360
34.5304000 0.6745410
P SP
44.2866000 -0.1021300 0.1108510
10.1019000 0.0815920 0.4564950
2.7399700 0.9697880 0.6069360
P SP
1.2186500 -0.3714950 0.0915820
0.3955460 1.2709900 0.9349240
P SP
0.1228110 1.0000000 1.0000000
end
basis "S_3-21G" CARTESIAN
S S
1210.6200000 0.0650070
182.7470000 0.3820400
39.6673000 0.6765450
S SP
52.2236000 -0.1003100 0.1096460
11.9629000 0.0650880 0.4576490
3.2891100 0.9814550 0.6042610
S SP
1.2238400 -0.2860890 0.1647770
0.4573030 1.2280600 0.8708550
S SP
0.1422690 1.0000000 1.0000000
end
basis "Cl_3-21G" CARTESIAN
Cl S
1376.4000000 0.0645827
207.8570000 0.3803630
45.1554000 0.6781900
Cl SP
60.8014000 -0.0987639 0.1085980
13.9765000 0.0511338 0.4586820
3.8871000 0.9913370 0.6019620
Cl SP
1.3529900 -0.2224010 0.2192160
0.5269550 1.1825200 0.8223210
Cl SP
0.1667140 1.0000000 1.0000000
end
basis "Ar_3-21G" CARTESIAN
Ar S
1553.7100000 0.0641707
234.6780000 0.3787970
51.0121000 0.6797520
Ar SP
70.0453000 -0.0974661 0.1076190
16.1473000 0.0390569 0.4595760
4.5349200 0.9999160 0.6000410
Ar SP
1.5420900 -0.1768660 0.2556870
0.6072670 1.1469000 0.7898420
Ar SP
0.1953730 1.0000000 1.0000000
end
basis "K_3-21G" CARTESIAN
K S
1721.1755000 0.0648747
260.0163300 0.3808593
56.6245540 0.6773681
K SP
71.5572000 -0.1093429 0.1339654
15.4389400 0.1130640 0.5302673
4.4745510 0.9462575 0.5117992
K SP
4.1212750 -0.2699730 0.01994922
1.1886210 0.3646323 0.43402130
0.3756740 0.8107533 0.64532260
K SP
0.2445770 -0.2688250 0.0003081035
0.0389720 1.1289830 0.9998787
K SP
0.0160630 1.0000000 1.0000000
end
basis "Ca_3-21G" CARTESIAN
Ca S
1915.4348000 0.0646240
289.5332400 0.3798380
63.1063520 0.6783290
Ca SP
80.3974400 -0.1093030 0.1354330
17.3307500 0.1089000 0.5372220
5.0836240 0.9492770 0.5018040
Ca SP
4.7822290 -0.2816070 0.0190090
1.4625580 0.3410510 0.4360380
0.4792230 0.8381040 0.6386710
Ca SP
0.4396820 -0.2697050 0.0003080
0.0591300 1.1132930 0.9998960
Ca SP
0.0238970 1.0000000 1.0000000
end
basis "Sc_3-21G" CARTESIAN
Sc S
2119.8870000 0.0644210
320.4299000 0.3791600
69.8989300 0.6789630
Sc SP
89.7645000 -0.1093840 0.1363280
19.3851000 0.1050700 0.5418600
5.7314230 0.9522050 0.4950550
Sc SP
5.4919380 -0.2852110 0.0176140
1.7437420 0.3241550 0.4336450
0.5662270 0.8565920 0.6425510
Sc SP
0.5168020 -0.2626780 0.0003270
0.0672140 1.1080790 0.9998930
Sc SP
0.0259850 1.0000000 1.0000000
Sc D
5.7222150 0.2652360
1.3608490 0.8558610
Sc D
0.3226520 1.0000000
end
basis "Ti_3-21G" CARTESIAN
Ti S
2335.0200000 0.0642170
353.0441000 0.3784120
77.0584500 0.6796810
Ti SP
99.5738700 -0.1094720 0.1372970
21.5467100 0.1019430 0.5458750
6.4139650 0.9546220 0.4890680
Ti SP
6.2382790 -0.2861370 0.0192370
1.9961080 0.3218280 0.4404420
0.6464900 0.8595510 0.6356200
Ti SP
0.5732850 -0.2424500 0.0002920
0.0731190 1.1000750 0.9999070
Ti SP
0.0265380 1.0000000 1.0000000
Ti D
7.0836660 0.2629210
1.7096340 0.8557720
Ti D
0.4141230 1.0000000
end
basis "V_3-21G" CARTESIAN
V S
2563.8770000 0.0639480
387.5340000 0.3775940
84.5982300 0.6805420
V SP
109.7938000 -0.1098360 0.1384210
23.7692100 0.1007070 0.5504890
7.1229610 0.9556330 0.4824170
V SP
6.9812040 -0.2884590 0.0218210
2.2198390 0.3364360 0.4567620
0.7198030 0.8481900 0.6186750
V SP
0.6312620 -0.2364900 0.0001900
0.0800620 1.0977210 0.9999400
V SP
0.0288650 1.0000000 1.0000000
V D
8.3429170 0.2640620
2.0329440 0.8539660
V D
0.4957120 1.0000000
end
basis "Cr_3-21G" CARTESIAN
Cr S
2798.2940000 0.0638240
423.1370000 0.3770840
92.4388600 0.6809890
Cr SP
120.2806000 -0.1177790 0.1398780
26.0372700 0.1014310 0.5559830
7.8441720 0.9571980 0.4748180
Cr SP
7.7932760 -0.2888570 0.0221850
2.4971960 0.3351150 0.4616250
0.8051420 0.8502480 0.6145390
Cr SP
0.7039210 -0.2322510 0.0001800
0.0861620 1.0936710 0.9999450
Cr SP
0.0321990 1.0000000 1.0000000
Cr D
9.6253390 0.2655960
2.3622640 0.8521560
Cr D
0.5770940 1.0000000
end
basis "Mn_3-21G" CARTESIAN
Mn S
3041.6860000 0.0637450
460.0901000 0.3767490
100.5958000 0.6812470
Mn SP
131.7673000 -0.1102960 0.1404540
28.5691500 0.0981900 0.5578020
8.6605010 0.9576590 0.4715010
Mn SP
8.5690810 -0.2917140 0.0242240
2.7681780 0.3439630 0.4686600
0.8872880 0.8451980 0.6074210
Mn SP
0.7674430 -0.2300040 0.0003080
0.0920250 1.0914500 0.9999070
Mn SP
0.0332650 1.0000000 1.0000000
Mn D
11.0688400 0.2652720
2.7307070 0.8517950
Mn D
0.6685090 1.0000000
end
basis "Fe_3-21G" CARTESIAN
Fe S
3299.1840000 0.0635860
499.0886000 0.3762020
109.1614000 0.6817850
Fe SP
143.4652000 -0.1105520 0.1411010
31.1685800 0.0968470 0.5603870
9.4836120 0.9587970 0.4676440
Fe SP
9.4645650 -0.2920560 0.0237620
3.1003730 0.3375240 0.4689110
0.9864930 0.8519420 0.6083110
Fe SP
0.8534120 -0.2279440 -0.0004260
0.0988120 1.0882870 1.0001240
Fe SP
0.0364420 1.0000000 1.0000000
Fe D
12.3544900 0.2686110
3.0556050 0.8492720
Fe D
0.7385910 1.0000000
end
basis "Co_3-21G" CARTESIAN
Co S
3564.7620000 0.0634870
539.3908000 0.3758180
118.0449000 0.6821220
Co SP
155.4382000 -0.1109870 0.1420640
33.8156100 0.0967670 0.5634440
10.3332300 0.9589920 0.4630240
Co SP
10.3815200 -0.2922620 0.0263130
3.3827140 0.3432510 0.4769170
1.0769540 0.8469630 0.5991540
Co SP
0.9090150 -0.2174600 0.0002280
0.1050410 1.0849980 0.9999340
Co SP
0.0372570 1.0000000 1.0000000
Co D
13.7407000 0.2709550
3.4089830 0.8473420
Co D
0.8186410 1.0000000
end
basis "Ni_3-21G" CARTESIAN
Ni S
3848.0050000 0.0632660
582.0307000 0.3751710
127.3674000 0.6828240
Ni SP
168.2896000 -0.1111150 0.1424900
36.6563300 0.0953240 0.5655470
11.2321200 0.9601610 0.4599930
Ni SP
11.3587700 -0.2920600 0.0261380
3.7388460 0.3375410 0.4765980
1.1824630 0.8525330 0.6003800
Ni SP
0.9889040 -0.2136870 0.0002940
0.1110250 1.0819330 0.9999170
Ni SP
0.0392580 1.0000000 1.0000000
Ni D
15.2206900 0.2726060
3.7860200 0.8459280
Ni D
0.9045570 1.0000000
end
basis "Cu_3-21G" CARTESIAN
Cu S
4134.3020000 0.0631880
625.4912000 0.3748450
136.9556000 0.6831000
Cu SP
181.4960000 -0.1113200 0.1430840
39.5743100 0.0944870 0.5677560
12.1624600 0.9608790 0.4567140
Cu SP
12.3511100 -0.2922230 0.0277270
4.0496510 0.3429910 0.4835240
1.2792250 0.8479460 0.5929780
Cu SP
1.0498040 -0.2065080 0.0001390
0.1169330 1.0792730 0.9999610
Cu SP
0.0007510 1.0000000 1.0000000
Cu D
16.7593800 0.2741120
4.1789770 0.8446250
Cu D
0.9943270 1.0000000
end
basis "Zn_3-21G" CARTESIAN
Zn S
4432.2880000 0.0630930
670.6601000 0.3745040
146.9024000 0.6834160
Zn SP
195.0042000 -0.1116280 0.1438060
42.5688900 0.0943360 0.5700020
13.1214300 0.9611000 0.4533120
Zn SP
13.4023100 -0.2917810 0.0287050
4.3999060 0.3426140 0.4862520
1.3851480 0.8482840 0.5902350
Zn SP
1.1215580 -0.2023710 0.0003440
0.1229440 1.0770350 0.9999050
Zn SP
0.0421930 1.0000000 1.0000000
Zn D
18.3682000 0.2753860
4.5913040 0.8434770
Zn D
1.0902030 1.0000000
end
basis "Ga_3-21G" CARTESIAN
Ga S
4751.8979000 0.0628400
718.9205400 0.3736110
157.4459200 0.6843630
Ga SP
209.5834000 -0.1115160 0.1442660
45.6917100 0.0926960 0.5731780
14.1329700 0.9622870 0.4490860
Ga SP
14.5995400 0.2910290 0.0265620
4.8608420 -0.3231880 0.4833140
1.5491110 -0.8643910 0.5924300
Ga SP
1.2679430 -0.2851310 0.0301830
0.1883990 1.1280220 0.9884660
Ga SP
0.0572370 1.0000000 1.0000000
Ga D
21.2925300 0.1619900
5.3931660 0.5116740
1.3338830 0.5898730
end
basis "Ge_3-21G" CARTESIAN
Ge S
5073.7499000 0.0627250
767.7241700 0.3731670
168.1888100 0.6847870
Ge SP
224.4360000 -0.1115150 0.1446400
48.9554300 0.0912000 0.5753800
15.1837000 0.9634490 0.4459950
Ge SP
15.9125700 -0.2895650 0.0229730
5.4414370 0.2938830 0.4732450
1.7426030 0.8891990 0.6032780
Ge SP
1.4665380 -0.3967340 0.0278930
0.2630930 1.1906700 0.9874900
Ge SP
0.0848210 1.0000000 1.0000000
Ge D
24.3214210 0.1577990
6.2238140 0.5114920
1.5887370 0.5857700
end
basis "As_3-21G" CARTESIAN
As S
5407.6138000 0.0626010
818.1743600 0.3727790
179.2656900 0.6851840
As SP
237.7783000 -0.1128380 0.1496800
54.2566200 0.0872270 0.5623220
16.3280300 0.9681880 0.4593230
As SP
17.1018500 -0.2914540 0.0256860
5.8051440 0.2969620 0.4833970
1.9020840 0.8865790 0.5887850
As SP
1.6754040 -0.5057610 0.0252820
0.3416560 1.2517640 0.9874330
As SP
0.1136300 1.0000000 1.0000000
As D
27.4372090 0.1544950
7.0840440 0.5114320
1.8558230 0.5821940
end
basis "Se_3-21G" CARTESIAN
Se S
5751.3215000 0.0624930
870.2572100 0.3723680
190.7294900 0.6855800
Se SP
255.0164000 -0.1119080 0.1461490
55.5765400 0.0909990 0.5813710
17.3566100 0.9636680 0.4374600
Se SP
18.4456800 -0.2917930 0.0244210
6.3287590 0.2846210 0.4833650
2.0967580 0.8973050 0.5879040
Se SP
1.8726330 -0.5677640 0.0282550
0.4174740 1.2941270 0.9849060
Se SP
0.1370910 1.0000000 1.0000000
Se D
30.6274640 0.1519860
7.9712760 0.5116400
2.1348100 0.5786940
end
basis "Br_3-21G" CARTESIAN
Br S
6103.2899000 0.0624180
923.6974300 0.3720410
202.5203100 0.6858730
Br SP
270.6015000 -0.1121490 0.1477510
58.2535700 0.0931450 0.6010560
18.4693300 0.9616790 0.4128700
Br SP
19.7614200 -0.2938700 0.0250070
6.8217520 0.2802660 0.4866100
2.2916290 0.9020360 0.5824230
Br SP
2.1312060 -0.6518030 0.0287080
0.4993540 1.3360120 0.9840700
Br SP
0.1647640 1.0000000 1.0000000
Br D
33.9650970 0.1496670
8.9008310 0.5117480
2.4284360 0.5759150
end
basis "Kr_3-21G" CARTESIAN
Kr S
6446.6307000 0.0625400
976.8757000 0.3721070
214.4795500 0.6856110
Kr SP
287.6446000 -0.1120610 0.1475280
62.6200900 0.0901390 0.5868920
19.6917400 0.9643300 0.4295070
Kr SP
21.1232100 -0.2958170 0.0260700
7.3032860 0.2792170 0.4922500
2.4888500 0.9037300 0.5742740
Kr SP
2.3613740 -0.7202450 0.0287750
0.5860160 1.3768460 0.9833390
Kr SP
0.1944470 1.0000000 1.0000000
Kr D
37.3681030 0.1479470
9.8543130 0.5121720
2.7327950 0.5729500
end
basis "Rb_3-21G" CARTESIAN
Rb S
6816.7225000 0.0624960
1033.0007000 0.3719500
226.9086100 0.6857290
Rb SP
304.1283000 -0.1123300 0.1484410
66.2605800 0.0907510 0.5891250
20.9194500 0.9639410 0.4258250
Rb SP
22.4653300 -0.3004850 0.0244540
7.8774680 0.2783570 0.4944540
2.7052710 0.9076100 0.5718570
Rb SP
2.6921160 -0.3311620 0.0119010
0.7230560 0.5096990 0.4951730
0.2598380 0.6982460 0.5737240
Rb SP
0.1897140 -0.2711930 0.0003080
0.0339970 1.1415500 0.9998650
Rb SP
0.0147120 1.0000000 1.0000000
Rb D
40.8660310 0.1466040
10.8408850 0.5127250
3.0508340 0.5699800
end
basis "Sr_3-21G" CARTESIAN
Sr S
7215.4735000 0.0622820
1092.8519000 0.3713100
239.9818200 0.6864440
Sr SP
322.1246000 -0.1122350 0.1488370
70.0904600 0.0895440 0.5919470
22.1764100 0.9648130 0.4221710
Sr SP
23.9276300 -0.3024720 0.0248370
8.4751140 0.2700840 0.4934780
2.9429340 0.9159200 0.5709830
Sr SP
2.9409660 -0.3519850 0.0097230
0.8523560 0.4972550 0.4983220
0.3215370 0.7238600 0.5650560
Sr SP
0.3480420 -0.2851470 0.0003080
0.0481770 1.1209390 0.9998930
Sr SP
0.0218030 1.0000000 1.0000000
Sr D
44.5661150 0.1451270
11.8814890 0.5130680
3.3875580 0.5676640
end
basis "Y_3-21G" CARTESIAN
Y S
7646.4210000 0.0618910
1156.8630000 0.3702070
253.7152000 0.6877560
Y SP
341.8540000 -0.1119000 0.1485720
74.2098600 0.0868050 0.5943070
23.5135200 0.9667850 0.4196040
Y SP
18.8626000 -1.4778730 -0.7041410
16.4540500 1.3472590 1.0578620
3.4845000 1.0062310 0.7393820
Y SP
3.2217330 -0.3699580 0.0024940
1.0507050 0.4308640 0.4537620
0.3925920 0.8020870 0.6130680
Y SP
0.4327640 -0.3464580 -0.0013370
0.0570120 1.1327770 1.0004400
Y SP
0.0237540 1.0000000 1.0000000
Y D
50.3537500 0.1367960
13.5307800 0.5019060
3.9449960 0.5788600
Y D
1.5301370 0.3384030
0.6300670 0.7293290
Y D
0.2165880 1.0000000
end
basis "Zr_3-21G" CARTESIAN
Zr S
8084.5920000 0.0615780
1221.6680000 0.3693990
267.6917000 0.6887280
Zr SP
361.0212000 -0.1119070 0.1487620
78.3049500 0.0858400 0.5965690
24.8452300 0.9675130 0.4167850
Zr SP
20.0062800 -1.5443490 -0.7568480
17.5741500 1.4095960 1.1120900
3.7429850 1.0093490 0.7368020
Zr SP
3.5547880 -0.3793870 0.0025990
1.1789920 0.4232850 0.4599760
0.4446970 0.8140680 0.6058490
Zr SP
0.5050490 -0.3295120 -0.0012490
0.0621160 1.1207090 1.0003840
Zr SP
0.0255800 1.0000000 1.0000000
Zr D
54.7232300 0.1348240
14.7741600 0.5005540
4.3589610 0.5787820
Zr D
1.8628420 0.2850320
0.6433130 0.7972070
Zr D
0.1993950 1.0000000
end
basis "Nb_3-21G" CARTESIAN
Nb S
8466.5170000 0.0618040
1281.2610000 0.3698050
281.2311000 0.6880790
Nb SP
379.4729000 -0.1121060 0.1496670
82.3358900 0.0865030 0.5987180
26.2224800 0.9670570 0.4132380
Nb SP
21.1629400 -1.5551310 -0.7554620
18.5897800 1.4179390 1.1139660
4.0099810 1.0106200 0.7327670
Nb SP
3.8363750 -0.3891040 0.0032900
1.3033250 0.4349700 0.4716450
0.4934310 0.8115900 0.5936990
Nb SP
0.5723730 -0.3156090 -0.0011330
0.0682030 1.1140470 1.0003380
Nb SP
0.0271570 1.0000000 1.0000000
Nb D
59.0121900 0.1337100
16.0127900 0.5000390
4.7771850 0.5775380
Nb D
1.9704430 0.3106810
0.6619350 0.7800690
Nb D
0.2059970 1.0000000
end
basis "Mo_3-21G" CARTESIAN
Mo S
8899.4910000 0.0617060
1346.7640000 0.3694540
295.6352000 0.6884340
Mo SP
399.3139000 -0.1121440 0.1500660
86.5935600 0.0860110 0.6007690
27.6390400 0.9674330 0.4103860
Mo SP
22.5029200 -1.4223060 -0.6680660
19.4917100 1.2841850 1.0303460
4.2781800 1.0108660 0.7283480
Mo SP
4.1630210 -0.3964230 0.0029630
1.4353050 0.4370790 0.4791470
0.5437820 0.8148460 0.5864870
Mo SP
0.6318010 -0.3033620 -0.0010790
0.0732580 1.1084130 1.0003130
Mo SP
0.0280250 1.0000000 1.0000000
Mo D
63.7804500 0.1317390
17.3735800 0.4985320
5.2307840 0.5781780
Mo D
2.2709370 0.3112640
0.7546530 0.7810340
Mo D
0.2351420 1.0000000
end
basis "Tc_3-21G" CARTESIAN
Tc S
9329.4820000 0.0617120
1412.5060000 0.3693370
310.2643000 0.6884720
Tc SP
418.8175000 -0.1124030 0.1500720
91.2507800 0.0853180 0.6000570
29.1121200 0.9681770 0.4109860
Tc SP
25.9106400 -1.3804460 -1.6552710
23.2677000 1.1979000 1.9860200
4.7070830 1.0526490 0.7290340
Tc SP
4.4411380 -0.4041140 0.0122910
1.5956390 0.4398380 0.4632070
0.5955600 0.8219360 0.5983830
Tc SP
0.6738810 -0.2700030 -0.0009200
0.0772410 1.0991500 1.0002640
Tc SP
0.0286960 1.0000000 1.0000000
Tc D
68.7837500 0.1296930
18.8038900 0.4966190
5.7052280 0.5795470
Tc D
2.5991640 0.3092190
0.8622760 0.7829060
Tc D
0.2706070 1.0000000
end
basis "Ru_3-21G" CARTESIAN
Ru S
9786.1610000 0.0616050
1481.4770000 0.3689820
325.4122000 0.6888450
Ru SP
439.8665000 -0.1123910 0.1503790
95.7627300 0.0846940 0.6019290
30.6056600 0.9686380 0.4084640
Ru SP
27.2773700 -1.3955530 -1.6686180
24.5108200 1.2108520 2.0027900
5.0089460 1.0540450 0.7251440
Ru SP
4.7658120 -0.4103630 0.0112740
1.7345310 0.4480030 0.4727030
0.6466360 0.8198080 0.5898430
Ru SP
0.7406620 -0.2639660 -0.0007620
0.0821710 1.0948570 1.0002120
Ru SP
0.0300970 1.0000000 1.0000000
Ru D
73.9833000 0.1277600
20.2814900 0.4951470
6.1942980 0.5806550
Ru D
2.8891080 0.3159940
0.9539610 0.7780660
Ru D
0.2958810 1.0000000
end
basis "Rh_3-21G" CARTESIAN
Rh S
10217.7100000 0.0617320
1548.4120000 0.3691530
340.4990000 0.6885140
Rh SP
460.7593000 -0.1124460 0.1508580
100.3289000 0.0843810 0.6035140
32.1397100 0.9689020 0.4060250
Rh SP
28.7932900 -1.4040910 -1.7122180
25.9176800 1.2161690 2.0476030
5.3206400 1.0565550 0.7229830
Rh SP
5.1097480 -0.4126470 0.0093740
1.8754140 0.4518850 0.4815540
0.6995580 0.8188990 0.5822310
Rh SP
0.8005710 -0.2553480 -0.0007760
0.0873210 1.0913080 1.0002120
Rh SP
0.0314070 1.0000000 1.0000000
Rh D
79.2559700 0.1261900
21.7894500 0.4939540
6.6975180 0.5813300
Rh D
3.1909080 0.3210400
1.0545750 0.7738520
Rh D
0.3260790 1.0000000
end
basis "Pd_3-21G" CARTESIAN
Pd S
10728.7400000 0.0614290
1624.0740000 0.3683280
356.7937000 0.6895030
Pd SP
482.4783000 -0.1126790 0.1510790
105.0590000 0.0846120 0.6050920
33.6814500 0.9687870 0.4039800
Pd SP
30.1865400 -1.4185470 -1.7098170
27.1664200 1.2294440 2.0493080
5.6359340 1.0570830 0.7186300
Pd SP
5.4753740 -0.4172610 0.0115840
1.9976040 0.4705880 0.4974550
0.7439300 0.8046360 0.5655270
Pd SP
0.8901630 -0.2784320 -0.0012720
0.0928210 1.0930280 1.0003320
Pd SP
0.0337740 1.0000000 1.0000000
Pd D
84.2369100 0.1256430
23.2491900 0.4937200
7.1967600 0.5803430
Pd D
3.4730770 0.3281540
1.1480500 0.7680270
Pd D
0.3548110 1.0000000
end
basis "Ag_3-21G" CARTESIAN
Ag S
11190.7800000 0.0614950
1695.0770000 0.3684050
372.6752000 0.6893250
Ag SP
504.6162000 -0.1126580 0.1514800
109.8718000 0.0840280 0.6065140
35.2951300 0.9692340 0.4018300
Ag SP
31.5687700 -1.4220280 -1.6733660
28.3439700 1.2340980 2.0189760
5.9451270 1.0556830 0.7126890
Ag SP
5.8002560 -0.4196170 0.0143040
2.1272560 0.4843500 0.5071940
0.7935510 0.7952030 0.5539740
Ag SP
0.9285440 -0.2523000 -0.0014810
0.0972550 1.0873920 1.0003880
Ag SP
0.0349330 1.0000000 1.0000000
Ag D
89.9333500 0.1240160
24.8749600 0.4923830
7.7381910 0.5814970
Ag D
3.7965570 0.3314260
1.2566440 0.7651630
Ag D
0.3881330 1.0000000
end
basis "Cd_3-21G" CARTESIAN
Cd S
11686.0900000 0.0614270
1770.1110000 0.3681570
389.2090000 0.6895720
Cd SP
527.6004000 -0.1125920 0.1518050
114.8329000 0.0832700 0.6077600
36.9582900 0.9697980 0.3999630
Cd SP
33.0154800 -1.4064710 -1.6090240
29.5454300 1.2181560 1.9595680
6.2785080 1.0555200 0.7080270
Cd SP
6.1505960 -0.4229210 0.0144820
2.2597460 0.4987710 0.5186610
0.8414260 0.7850760 0.5426660
Cd SP
0.9490690 -0.2215550 -0.0015400
0.1014880 1.0809440 1.0004120
Cd SP
0.0359870 1.0000000 1.0000000
Cd D
95.4727400 0.1230830
26.4819600 0.4916770
8.2828860 0.5815410
Cd D
4.0821410 0.3379410
1.3572790 0.7591680
Cd D
0.4208310 1.0000000
end
basis "In_3-21G" CARTESIAN
In S
12214.5470000 0.0612480
1848.9136000 0.3676750
406.3683300 0.6901360
In SP
550.4423000 -0.1127090 0.1523700
119.7744000 0.0834440 0.6096510
38.6692700 0.9696880 0.3970250
In SP
47.0293100 -0.2758950 -0.1408480
22.4964200 0.0597730 0.5290870
6.6971170 1.0821480 0.6620680
In SP
6.5723600 -0.4284830 0.0109130
2.5021580 0.4633640 0.5036760
0.9420250 0.8219680 0.5581810
In SP
1.0012210 -0.4364170 0.0231630
0.1659700 1.1898930 0.9903310
In SP
0.0543400 1.0000000 1.0000000
In D
102.1735600 0.1205560
28.3946320 0.4884980
8.9248050 0.5850190
In D
4.5353640 0.2508570
1.5371480 0.5693110
0.4994920 0.3840640
end
basis "Sn_3-21G" CARTESIAN
Sn S
12741.6740000 0.0611350
1928.4692000 0.3672930
423.8079700 0.6905450
Sn SP
574.2875000 -0.1127460 0.1525800
124.9537000 0.0828630 0.6110110
40.3957600 0.9701510 0.3951550
Sn SP
48.8066200 -0.2824530 -0.1509630
23.8358800 0.0660560 0.5399680
7.0482960 1.0819870 0.6604820
Sn SP
6.9733780 -0.4340360 0.0119510
2.6930400 0.4610290 0.5067190
1.0259580 0.8285580 0.5529110
Sn SP
1.1314630 -0.5252080 0.0210710
0.2034090 1.2292260 0.9905910
Sn SP
0.0705640 1.0000000 1.0000000
Sn D
108.0563000 0.1198240
30.1315760 0.4875910
9.5300360 0.5849870
Sn D
4.9626100 0.2529490
1.7120830 0.5727610
0.5771950 0.3690390
end
basis "Sb_3-21G" CARTESIAN
Sb S
13289.3830000 0.0609840
2010.5218000 0.3668490
441.6981500 0.6910500
Sb SP
598.8890000 -0.1127200 0.1530670
130.0385000 0.0826440 0.6135970
42.1328600 0.9702580 0.3916990
Sb SP
51.5133300 -0.2770430 -0.1378700
24.4359500 0.0575030 0.5363550
7.4209310 1.0847030 0.6508680
Sb SP
7.3142350 -0.4403810 0.0153050
2.8440530 0.4737340 0.5160830
1.1058550 0.8221350 0.5387570
Sb SP
1.2786370 -0.6016950 0.0222530
0.2412320 1.2586920 0.9896430
Sb SP
0.0866300 1.0000000 1.0000000
Sb D
115.8095500 0.1166280
32.3058350 0.4834360
10.2503280 0.5901400
Sb D
5.4862100 0.2483660
1.9216200 0.5743150
0.6660630 0.3643040
end
basis "Te_3-21G" CARTESIAN
Te S
13796.5600000 0.0610860
2088.8798000 0.3669630
459.3931900 0.6907940
Te SP
623.2631000 -0.1128200 0.1534190
135.3600000 0.0822520 0.6149000
44.0004800 0.9706010 0.3895160
Te SP
54.1907800 -0.2744120 -0.1433310
25.8203900 0.0518300 0.5391880
7.8095830 1.0876220 0.6522850
Te SP
7.7642170 -0.4467310 0.0127460
3.0439320 0.4694700 0.5221230
1.1992530 0.8298110 0.5326610
Te SP
1.3403640 -0.5904700 0.0255880
0.2780880 1.2819680 0.9871020
Te SP
0.0967260 1.0000000 1.0000000
Te D
121.4083000 0.1169140
34.0152170 0.4835560
10.8691380 0.5883860
Te D
5.8031110 0.2601940
2.0580660 0.5797760
0.7328300 0.3405580
end
basis "I_3-21G" CARTESIAN
I S
14351.1860000 0.0610030
2173.0741000 0.3666400
477.8720500 0.6911310
I SP
648.1887000 -0.1128510 0.1541140
140.3064000 0.0832280 0.6194620
45.6988000 0.9697520 0.3837580
I SP
56.6946900 -0.2736970 -0.1523220
27.4887500 0.0465000 0.5437690
8.2090960 1.0915760 0.6561680
I SP
8.1916790 -0.4508280 0.0118700
3.2445960 0.4632090 0.5265250
1.3004890 0.8386360 0.5266080
I SP
1.4513800 -0.6658520 0.0275410
0.3281030 1.3285840 0.9851370
I SP
0.1150760 1.0000000 1.0000000
I D
128.0902600 0.1158640
35.9823780 0.4820490
11.5511160 0.5894450
I D
6.1461520 0.2681820
2.2209370 0.5800610
0.8099120 0.3262260
end
basis "Xe_3-21G" CARTESIAN
Xe S
14902.2360000 0.0609970
2256.5383000 0.3666290
496.3731700 0.6911150
Xe SP
673.6611000 -0.1129130 0.1544270
145.8491000 0.0829050 0.6206170
47.5770800 0.9700290 0.3820040
Xe SP
59.1675200 -0.2739770 -0.1518570
28.6115900 0.0455300 0.5471510
8.5965960 1.0925280 0.6519540
Xe SP
8.6386760 -0.4558410 0.0095850
3.4628180 0.4617360 0.5298190
1.4010400 0.8442880 0.5235980
Xe SP
1.5784740 -0.7277720 0.0280720
0.3750810 1.3627970 0.9842640
Xe SP
0.1331790 1.0000000 1.0000000
Xe D
134.9133100 0.1150110
37.9563870 0.4815950
12.2274750 0.5896130
Xe D
6.6004930 0.2718840
2.3980510 0.5855570
0.8864820 0.3127460
end
basis "Cs_3-21G" CARTESIAN
Cs S
15525.8660000 0.0607240
2349.0055000 0.3658420
516.2355500 0.6920470
Cs S
687.5050500 -0.1102130
67.1911570 0.7272030
27.9920030 0.3401430
Cs S
60.1681880 -0.2753150
10.8686940 0.8901280
4.7407050 0.2648630
Cs S
9.8871630 -0.3688270
2.3693430 0.8325820
1.1416760 0.3887890
Cs S
1.7690780 -0.3409420
0.3836200 0.7000970
0.1713060 0.4934520
Cs S
0.2118490 -0.2750220
0.0403240 0.1936040
Cs S
0.0170580 1.0000000
Cs P
1024.2833000 0.0791850
239.6488900 0.4199330
71.2555480 0.6432510
Cs P
139.4586400 -0.0331230
25.8108100 0.3891080
10.1394520 0.6790330
Cs P
4.3242440 0.3816690
1.9364150 0.5769760
0.8145050 0.1154050
Cs P
0.5945840 1.0000000
Cs P
0.2749920 1.0000000
Cs P
0.1115530 1.0000000
Cs D
144.0513900 0.1118300
40.5051460 0.4768350
13.0862440 0.5954170
Cs D
7.3715780 0.2537250
2.7248240 0.5788860
1.0266780 0.3325980
end
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