/usr/share/nwchem/libraries/6-311gs is in nwchem-data 6.3+r1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Elements References
# -------- ----------
# H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
# Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
# K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
# Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
# I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#
# Elements References
# -------- ----------
# Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
# 650 (1980).
# K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
# and L. Radom, J. Chem. Phys. 107, 5016
# (1997).
# Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C.
# Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995)
#
basis "H_6-311G*" SPHERICAL
H S
33.865000000 0.02549380
5.094790000 0.19037300
1.158790000 0.85216100
H S
0.325840000 1.00000000
H S
0.102741000 1.00000000
end
basis "He_6-311G*" SPHERICAL
He S
98.124300000 0.02874520
14.768900000 0.20806100
3.318830000 0.83763500
He S
0.874047000 1.00000000
He S
0.244564000 1.00000000
end
basis "Li_6-311G*" SPHERICAL
Li S
900.4600000 0.00228704
134.4330000 0.0176350
30.4365000 0.0873434
8.6263900 0.2809770
2.4833200 0.6587410
0.3031790 0.1187120
Li SP
4.8689000 0.0933293 0.0327661
0.8569240 0.9430450 0.1597920
0.2432270 -0.00279827 0.8856670
Li SP
0.0635070 1.0000000 1.0000000
Li SP
0.0243683 1.0000000 1.0000000
Li D
0.2000000 1.0000000
end
basis "Be_6-311G*" SPHERICAL
Be S
1682.8000000 0.00228574
251.7150000 0.0175938
57.4116000 0.0863315
16.5171000 0.2818350
4.8536400 0.6405940
0.6268630 0.1444670
Be SP
8.3093800 0.1086210 0.0361344
1.7407500 0.9273010 0.2169580
0.4858160 -0.00297169 0.8418390
Be SP
0.1636130 1.0000000 1.0000000
Be SP
0.0567285 1.0000000 1.0000000
Be D
0.2550000 1.0000000
end
basis "B_6-311G*" SPHERICAL
B S
2858.8900000 0.00215375
428.1400000 0.0165823
97.5282000 0.0821870
27.9693000 0.2766180
8.2157700 0.6293160
1.1127800 0.1737700
B SP
13.2415000 0.1174430 0.0418100
3.0016600 0.9180020 0.2365750
0.9128560 -0.00265105 0.8162140
B SP
0.3154540 1.0000000 1.0000000
B SP
0.0988563 1.0000000 1.0000000
B D
0.4010000 1.0000000
end
basis "C_6-311G*" SPHERICAL
C S
4563.2400000 0.00196665
682.0240000 0.0152306
154.9730000 0.0761269
44.4553000 0.2608010
13.0290000 0.6164620
1.8277300 0.2210060
C SP
20.9642000 0.1146600 0.0402487
4.8033100 0.9199990 0.2375940
1.4593300 -0.00303068 0.8158540
C SP
0.4834560 1.0000000 1.0000000
C SP
0.1455850 1.0000000 1.0000000
C D
0.6260000 1.0000000
end
basis "N_6-311G*" SPHERICAL
N S
6293.4800000 0.00196979
949.0440000 0.0149613
218.7760000 0.0735006
63.6916000 0.2489370
18.8282000 0.6024600
2.7202300 0.2562020
N SP
30.6331000 0.1119060 0.0383119
7.0261400 0.9216660 0.2374030
2.1120500 -0.00256919 0.8175920
N SP
0.6840090 1.0000000 1.0000000
N SP
0.2008780 1.0000000 1.0000000
N D
0.9130000 1.0000000
end
basis "O_6-311G*" SPHERICAL
O S
8588.5000000 0.00189515
1297.2300000 0.0143859
299.2960000 0.0707320
87.3771000 0.2400010
25.6789000 0.5947970
3.7400400 0.2808020
O SP
42.1175000 0.1138890 0.0365114
9.6283700 0.9208110 0.2371530
2.8533200 -0.00327447 0.8197020
O SP
0.9056610 1.0000000 1.0000000
O SP
0.2556110 1.0000000 1.0000000
O D
1.2920000 1.0000000
end
basis "F_6-311G*" SPHERICAL
F S
11427.1000000 0.00180093
1722.3500000 0.0137419
395.7460000 0.0681334
115.1390000 0.2333250
33.6026000 0.5890860
4.9190100 0.2995050
F SP
55.4441000 0.1145360 0.0354609
12.6323000 0.9205120 0.2374510
3.7175600 -0.00337804 0.8204580
F SP
1.1654500 1.0000000 1.0000000
F SP
0.3218920 1.0000000 1.0000000
F D
1.7500000 1.0000000
end
basis "Ne_6-311G*" SPHERICAL
Ne S
13995.7000000 0.00183276
2117.1000000 0.0138827
490.4250000 0.0680687
143.8330000 0.2313280
41.9265000 0.5858900
6.1568400 0.3058830
Ne SP
69.1211000 0.1191490 0.0356574
15.8350000 0.9173750 0.2394770
4.6732600 -0.00405839 0.8184610
Ne SP
1.4575600 1.0000000 1.0000000
Ne SP
0.3970570 1.0000000 1.0000000
Ne D
2.3040000 1.0000000
end
basis "Na_6-311G*" SPHERICAL
Na S
36166.4000000 0.0010320
5372.5800000 0.0080710
1213.2100000 0.0421290
339.6230000 0.1697890
109.5530000 0.5146210
38.7773000 0.3798170
Na S
38.7773000 0.3747620
14.5759000 0.5757690
5.2699300 0.1129330
Na S
1.8277700 1.0000000
Na S
0.6199480 1.0000000
Na S
0.0572400 1.0000000
Na S
0.0240480 1.0000000
Na P
144.6450000 0.0114850
33.9074000 0.0823830
10.6285000 0.3196580
3.8238900 0.7012950
Na P
1.4442900 0.6385060
0.5526210 0.4253650
Na P
0.1887200 1.0000000
Na P
0.0465010 1.0000000
Na P
0.0162850 1.0000000
Na D
0.1750000 1.0000000
end
basis "Mg_6-311G*" SPHERICAL
Mg S
43866.5000000 0.0009180
6605.3700000 0.0070470
1513.2600000 0.0359410
432.3170000 0.1414610
142.1490000 0.4267640
51.3983000 0.4979750
Mg S
51.3983000 0.2513550
19.9196000 0.6186710
8.0247400 0.1884170
Mg S
2.5081700 1.0000000
Mg S
0.8715310 1.0000000
Mg S
0.1081880 1.0000000
Mg S
0.0401300 1.0000000
Mg P
193.8540000 0.0101880
45.4420000 0.0753600
14.1864000 0.3074190
5.0575100 0.7175750
Mg P
1.8886100 0.6673390
0.7226520 0.3946490
Mg P
0.2364170 1.0000000
Mg P
0.0933580 1.0000000
Mg P
0.0348090 1.0000000
Mg D
0.1750000 1.0000000
end
basis "Al_6-311G*" SPHERICAL
Al S
54866.4890000 0.0008390
8211.7665000 0.0065270
1866.1761000 0.0336660
531.1293400 0.1329020
175.1179700 0.4012660
64.0055000 0.5313380
Al S
64.0055000 0.2023050
25.2925070 0.6247900
10.5349100 0.2274390
Al S
3.2067110 1.0000000
Al S
1.1525550 1.0000000
Al S
0.1766780 1.0000000
Al S
0.0652370 1.0000000
Al P
259.2836200 0.0094480
61.0768700 0.0709740
19.3032370 0.2956360
7.0108820 0.7282190
Al P
2.6738650 0.6444670
1.0365960 0.4174130
Al P
0.3168190 1.0000000
Al P
0.1142570 1.0000000
Al P
0.0413970 1.0000000
Al D
0.3250000 1.0000000
end
basis "Si_6-311G*" SPHERICAL
Si S
69379.2300000 0.0007570
10354.9400000 0.0059320
2333.8796000 0.0310880
657.1429500 0.1249670
214.3011300 0.3868970
77.6291680 0.5548880
Si S
77.6291680 0.1778810
30.6308070 0.6277650
12.8012950 0.2476230
Si S
3.9268660 1.0000000
Si S
1.4523430 1.0000000
Si S
0.2562340 1.0000000
Si S
0.0942790 1.0000000
Si P
335.4831900 0.0088660
78.9003660 0.0682990
24.9881500 0.2909580
9.2197110 0.7321170
Si P
3.6211400 0.6198790
1.4513100 0.4391480
Si P
0.5049770 1.0000000
Si P
0.1863170 1.0000000
Si P
0.0654320 1.0000000
Si D
0.4500000 1.0000000
end
basis "P_6-311G*" SPHERICAL
P S
77492.4000000 0.0007810
11605.8000000 0.0060680
2645.9600000 0.0311600
754.9760000 0.1234310
248.7550000 0.3782090
91.1565000 0.5632620
P S
91.1565000 0.1602550
36.2257000 0.6276470
15.2113000 0.2638490
P S
4.7941700 1.0000000
P S
1.8079300 1.0000000
P S
0.3568160 1.0000000
P S
0.1147830 1.0000000
P P
384.8430000 0.0092060
90.5521000 0.0698740
29.1339000 0.2924700
10.8862000 0.7281030
P P
4.3525900 0.6283490
1.7770600 0.4280440
P P
0.6970050 1.0000000
P P
0.2535320 1.0000000
P P
0.0684930 1.0000000
P D
0.5500000 1.0000000
end
basis "S_6-311G*" SPHERICAL
S S
93413.4000000 0.0007430
13961.7000000 0.0057930
3169.9100000 0.0299540
902.4560000 0.1190280
297.1580000 0.3684320
108.7020000 0.5772990
S S
108.7020000 0.1431860
43.1553000 0.6244650
18.1079000 0.2833660
S S
5.5600900 1.0000000
S S
2.1318300 1.0000000
S S
0.4204030 1.0000000
S S
0.1360450 1.0000000
S P
495.0400000 0.0083090
117.2210000 0.0640240
37.7749000 0.2776140
14.0584000 0.7450760
S P
5.5657400 0.6137120
2.2629700 0.4438180
S P
0.8079940 1.0000000
S P
0.2774600 1.0000000
S P
0.0771410 1.0000000
S D
0.6500000 1.0000000
end
basis "Cl_6-311G*" SPHERICAL
Cl S
105819.0000000 0.0007380
15872.0000000 0.0057180
3619.6500000 0.0294950
1030.8000000 0.1172860
339.9080000 0.3629490
124.5380000 0.5841490
Cl S
124.5380000 0.1341770
49.5135000 0.6242500
20.8056000 0.2917560
Cl S
6.5834600 1.0000000
Cl S
2.5646800 1.0000000
Cl S
0.5597630 1.0000000
Cl S
0.1832730 1.0000000
Cl P
589.7760000 0.0023910
139.8490000 0.0185040
45.1413000 0.0813770
16.8733000 0.2215520
6.7411000 0.7725690
Cl P
6.7411000 -1.5722440
2.7715200 0.9923890
Cl P
1.0238700 1.0000000
Cl P
0.3813680 1.0000000
Cl P
0.1094370 1.0000000
Cl D
0.7500000 1.0000000
end
basis "Ar_6-311G*" SPHERICAL
Ar S
118022.3800000 0.0007470
17683.5410000 0.0057900
4027.7657000 0.0299190
1145.3977000 0.1192060
377.1637500 0.3690280
138.1596900 0.5764590
Ar S
138.1596900 0.1439270
54.9891170 0.6229380
23.1706670 0.2839640
Ar S
7.3778600 1.0000000
Ar S
2.9236880 1.0000000
Ar S
0.6504050 1.0000000
Ar S
0.2328250 1.0000000
Ar P
663.0620100 0.0030820
157.0928100 0.0241650
50.2311000 0.1082230
18.6353450 0.2941920
7.4465370 0.6878620
Ar P
7.4465370 -0.1214482
3.0956980 0.1632370
Ar P
1.1064630 1.0000000
Ar P
0.4156010 1.0000000
Ar P
0.1454490 1.0000000
Ar D
0.8500000 1.0000000
end
basis "K_6-311G*" SPHERICAL
K S
182594.0000000 0.000227747
27369.0000000 0.00176640
6229.1700000 0.00919497
1764.5800000 0.03745510
577.0510000 0.12204500
210.2490000 0.29899000
K S
82.6178000 0.4051470
33.2332000 0.2925320
K S
8.1064900 1.0000000
K S
3.3340300 1.0000000
K S
0.8455440 1.0000000
K S
0.3282160 1.0000000
K S
0.0364035 1.0000000
K S
0.0176463 1.0000000
K P
891.0540000 0.00218429
211.0160000 0.0175891
67.6714000 0.0817775
K P
25.2715000 0.2456560
10.1390000 0.4339840
4.2018600 0.3623770
K P
1.6250700 1.0000000
K P
0.6437700 1.0000000
K P
0.2461300 1.0000000
K P
0.0454400 1.0000000
K P
0.0161600 1.0000000
K D
13.3700000 0.0316016
3.4210000 0.1568790
1.0630000 0.3905820
K D
0.2290000 1.0000000
end
basis "Ca_6-311G*" SPHERICAL
Ca S
202699.0000000 0.000222964
30382.5000000 0.00172932
6915.0800000 0.00900226
1959.0200000 0.0366699
640.9360000 0.1194100
233.9770000 0.2918250
Ca S
92.2892000 0.4044150
37.2545000 0.2963130
Ca S
9.1319800 1.0000000
Ca S
3.8177900 1.0000000
Ca S
1.0493500 1.0000000
Ca S
0.4286600 1.0000000
Ca S
0.0628226 1.0000000
Ca S
0.0260162 1.0000000
Ca P
1019.7600000 0.00205986
241.5960000 0.01665010
77.6370000 0.07776460
Ca P
29.1154000 0.2418060
11.7626000 0.4325780
4.9228900 0.3673250
Ca P
1.9064500 1.0000000
Ca P
0.7369000 1.0000000
Ca P
0.2764200 1.0000000
Ca P
0.0602700 1.0000000
Ca P
0.0179100 1.0000000
Ca D
15.0800000 0.0368947
3.9260000 0.1778200
1.2330000 0.4255130
Ca D
0.2600000 1.0000000
end
basis "Ga_6-311G*" SPHERICAL
Ga S
333800.0000000 0.00083805
50100.0000000 0.00624660
11510.0000000 0.03202800
3292.0000000 0.12709000
1089.0000000 0.39092000
401.0000000 0.54643000
Ga S
401.0000000 0.1807800
159.3000000 0.6223900
67.5900000 0.2495300
Ga S
24.8900000 1.0000000
Ga S
10.6800000 1.0000000
Ga S
3.3860000 1.0000000
Ga S
1.3310000 1.0000000
Ga S
0.1853000 1.0000000
Ga S
0.0662100 1.0000000
Ga P
2181.0000000 0.0225650
515.4000000 0.1836300
164.8000000 0.8598400
Ga P
61.4000000 0.3434500
24.9800000 0.5056100
10.4400000 0.2622400
Ga P
10.4400000 0.0641300
5.5890000 0.3788400
2.5170000 0.6166900
Ga P
1.0530000 1.0000000
Ga P
0.2915000 1.0000000
Ga P
0.1210000 1.0000000
Ga P
0.0399000 1.0000000
Ga D
67.1400000 0.0309570
18.9400000 0.1748000
6.4260000 0.4434600
2.1900000 0.5670200
Ga D
0.6725000 1.0000000
Ga D
0.1690000 1.0000000
end
basis "Ge_6-311G*" SPHERICAL
Ge S
357500.0000000 0.00083898
53670.0000000 0.00626350
12300.0000000 0.03203600
3512.0000000 0.12751000
1161.0000000 0.39165000
428.0000000 0.54528000
Ge S
428.0000000 0.1816000
170.0000000 0.6224800
72.0600000 0.2487200
Ge S
26.6900000 1.0000000
Ge S
11.5000000 1.0000000
Ge S
3.7420000 1.0000000
Ge S
1.4990000 1.0000000
Ge S
0.2292000 1.0000000
Ge S
0.0867500 1.0000000
Ge P
2345.0000000 0.0225140
554.2000000 0.1833500
177.3000000 0.8600300
Ge P
66.1300000 0.3430600
26.9000000 0.5065200
11.2600000 0.2614100
Ge P
11.2600000 0.0672460
6.1160000 0.3723800
2.8190000 0.6176300
Ge P
1.2110000 1.0000000
Ge P
0.3568000 1.0000000
Ge P
0.1621000 1.0000000
Ge P
0.0608400 1.0000000
Ge D
74.8400000 0.0303900
21.2300000 0.1731900
7.2970000 0.4409000
2.5490000 0.5653200
Ge D
0.8165000 1.0000000
Ge D
0.2280000 1.0000000
end
basis "As_6-311G*" SPHERICAL
As S
381200.0000000 0.00083327
57240.0000000 0.00621980
13110.0000000 0.03203000
3743.0000000 0.12729000
1238.0000000 0.39132000
456.3000000 0.54581000
As S
456.3000000 0.1809700
181.4000000 0.6218000
77.0700000 0.2498800
As S
28.5700000 1.0000000
As S
12.3600000 1.0000000
As S
4.1170000 1.0000000
As S
1.6780000 1.0000000
As S
0.2761000 1.0000000
As S
0.1105000 1.0000000
As P
2528.0000000 0.0222710
597.3000000 0.1819900
190.7000000 0.8613300
As P
70.9600000 0.3433800
28.8900000 0.5059800
12.1300000 0.2612800
As P
12.1300000 0.0685360
6.5330000 0.3828200
3.0280000 0.6059900
As P
1.3440000 1.0000000
As P
0.5823000 1.0000000
As P
0.2558000 1.0000000
As P
0.0865100 1.0000000
As D
86.0500000 0.0279890
24.4900000 0.1650200
8.4420000 0.4373600
2.9810000 0.5725500
As D
0.9790000 1.0000000
As D
0.2640000 1.0000000
end
basis "Se_6-311G*" SPHERICAL
Se S
405400.0000000 0.0008310
60850.0000000 0.0062331
13910.0000000 0.0320710
3989.0000000 0.1263600
1324.0000000 0.3889900
487.0000000 0.5488800
Se S
487.0000000 0.1796300
193.2000000 0.6222700
82.1900000 0.2506700
Se S
30.5200000 1.0000000
Se S
13.2500000 1.0000000
Se S
4.5100000 1.0000000
Se S
1.8670000 1.0000000
Se S
0.3190000 1.0000000
Se S
0.1120000 1.0000000
Se P
2706.0000000 0.0221460
638.6000000 0.1818000
203.8000000 0.8615500
Se P
75.9600000 0.3424300
31.0200000 0.5054100
13.0500000 0.2623700
Se P
13.0500000 0.0701630
6.9860000 0.3841900
3.2340000 0.6036800
Se P
1.4750000 1.0000000
Se P
0.7275000 1.0000000
Se P
0.2869000 1.0000000
Se P
0.0967900 1.0000000
Se D
99.0100000 0.0255960
28.4100000 0.1545900
9.8630000 0.4287800
3.5140000 0.5862000
Se D
1.1710000 1.0000000
Se D
0.3050000 1.0000000
end
basis "Br_6-311G*" SPHERICAL
Br S
439700.0000000 0.0008130
66030.0000000 0.0062850
15140.0000000 0.0319200
4317.0000000 0.1288000
1414.0000000 0.3946000
523.9000000 0.5413000
Br S
523.9000000 0.1831000
207.7000000 0.6176000
86.5400000 0.2538000
Br S
30.5200000 1.0000000
Br S
12.9800000 1.0000000
Br S
4.4120000 1.0000000
Br S
1.8620000 1.0000000
Br S
0.3932000 1.0000000
Br S
0.1400000 1.0000000
Br P
2957.0000000 0.0222600
700.3000000 0.1802000
224.6000000 0.8624000
Br P
82.5900000 0.3440000
33.1900000 0.5071000
14.2000000 0.2590000
Br P
14.2000000 0.0796500
7.4380000 0.3734000
3.5260000 0.6049000
Br P
1.5950000 1.0000000
Br P
0.8462000 1.0000000
Br P
0.3186000 1.0000000
Br P
0.1096000 1.0000000
Br D
134.8000000 0.0183100
36.3900000 0.1350000
12.1600000 0.4261000
4.3410000 0.6043000
Br D
1.5350000 1.0000000
Br D
0.4510000 1.0000000
end
basis "Kr_6-311G*" SPHERICAL
Kr S
456200.0000000 0.0008111
68460.0000000 0.0062552
15650.0000000 0.0320220
4500.0000000 0.1254600
1497.0000000 0.3866600
550.5000000 0.5518800
Kr S
550.5000000 0.1771100
218.2000000 0.6224800
92.9700000 0.2527900
Kr S
34.5900000 1.0000000
Kr S
15.1200000 1.0000000
Kr S
5.3460000 1.0000000
Kr S
2.2730000 1.0000000
Kr S
0.4841000 1.0000000
Kr S
0.1849000 1.0000000
Kr P
3074.0000000 0.0219980
725.7000000 0.1810200
231.5000000 0.8622300
Kr P
86.4500000 0.3415500
35.5500000 0.5025500
15.1400000 0.2645300
Kr P
15.1400000 0.0716700
8.0310000 0.3970800
3.7990000 0.5876200
Kr P
1.8490000 1.0000000
Kr P
0.8676000 1.0000000
Kr P
0.3329000 1.0000000
Kr P
0.1199000 1.0000000
Kr D
122.5000000 0.0233770
35.3700000 0.1461000
12.3900000 0.4223000
4.4960000 0.5945200
Kr D
1.5460000 1.0000000
Kr D
0.3950000 1.0000000
end
basis "I_6-311G*" SPHERICAL
I S
444750.0000000 0.0008900
66127.0000000 0.0069400
14815.0000000 0.0360900
4144.9000000 0.1356800
1361.2000000 0.3387800
I S
508.4400000 0.4365900
209.5900000 0.1837500
I S
81.9590000 1.0000000
I S
36.8050000 1.0000000
I S
13.4950000 1.0000000
I S
6.8859000 1.0000000
I S
2.5520000 1.0000000
I S
1.2088000 1.0000000
I S
0.2734000 1.0000000
I S
0.1009000 1.0000000
I P
2953.6000000 0.0122100
712.6100000 0.0858700
236.7100000 0.2949300
92.6310000 0.4784900
I P
39.7320000 1.0000000
I P
17.2730000 1.0000000
I P
7.9570000 1.0000000
I P
3.1529000 1.0000000
I P
1.3328000 1.0000000
I P
0.4947000 1.0000000
I P
0.2160000 1.0000000
I P
0.0829300 1.0000000
I D
261.9500000 0.0314400
76.7340000 0.1902800
27.5510000 0.4724700
I D
10.6060000 1.0000000
I D
3.4217000 1.0000000
I D
1.1370000 1.0000000
I D
0.3020000 1.0000000
end
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