/usr/share/ergo/basis/6-31G is in ergo 3.5-1+b1.
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 supported
$ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Zn
$
$ REFERENCE
$ Elements References
$ -------- ----------
$ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
$ Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
$ Pople, J. Chem. Phys. 62, 2921 (1975).
$ Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
$ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
$ K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
$ 109, 1223 (1998)
$ **
$ Note: He and Ne are unpublished basis sets taken from the Gaussian
$ program
$
a 1
$ HYDROGEN (4s) -> [2s]
$ S-TYPE FUNCTIONS
4 2 0
18.7311370 0.03349460 0.00000000
2.8253937 0.23472695 0.00000000
0.6401217 0.81375733 0.00000000
0.1612778 0.00000000 1.00000000
a 2
$ HELIUM (4s) -> [2s]
$ S-TYPE FUNCTIONS
4 2 0
38.4216340 0.02376600 0.00000000
5.7780300 0.15467900 0.00000000
1.2417740 0.46963000 0.00000000
0.2979640 0.00000000 1.00000000
a 3
$ LITHIUM (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
642.4189200 0.00214260 0.00000000 0.00000000
96.7985150 0.01620890 0.00000000 0.00000000
22.0911210 0.07731560 0.00000000 0.00000000
6.2010703 0.24578600 0.00000000 0.00000000
1.9351177 0.47018900 0.00000000 0.00000000
0.6367358 0.34547080 0.00000000 0.00000000
2.3249184 0.00000000 -0.03509170 0.00000000
0.6324306 0.00000000 -0.19123280 0.00000000
0.0790534 0.00000000 1.08398780 0.00000000
0.0359620 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
2.3249184 0.00894150 0.00000000
0.6324306 0.14100950 0.00000000
0.0790534 0.94536370 0.00000000
0.0359620 0.00000000 1.00000000
a 4
$ BERYLLIUM (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
1264.5857000 0.00194480 0.00000000 0.00000000
189.9368100 0.01483510 0.00000000 0.00000000
43.1590890 0.07209060 0.00000000 0.00000000
12.0986630 0.23715420 0.00000000 0.00000000
3.8063232 0.46919870 0.00000000 0.00000000
1.2728903 0.35652020 0.00000000 0.00000000
3.1964631 0.00000000 -0.11264870 0.00000000
0.7478133 0.00000000 -0.22950640 0.00000000
0.2199663 0.00000000 1.18691670 0.00000000
0.0823099 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
3.1964631 0.05598020 0.00000000
0.7478133 0.26155060 0.00000000
0.2199663 0.79397230 0.00000000
0.0823099 0.00000000 1.00000000
a 5
$ BORON (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
2068.8823000 0.00186630 0.00000000 0.00000000
310.6495700 0.01425150 0.00000000 0.00000000
70.6830330 0.06955160 0.00000000 0.00000000
19.8610800 0.23257290 0.00000000 0.00000000
6.2993048 0.46707870 0.00000000 0.00000000
2.1270270 0.36343140 0.00000000 0.00000000
4.7279710 0.00000000 -0.13039380 0.00000000
1.1903377 0.00000000 -0.13078890 0.00000000
0.3594117 0.00000000 1.13094440 0.00000000
0.1267512 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
4.7279710 0.07459760 0.00000000
1.1903377 0.30784670 0.00000000
0.3594117 0.74345680 0.00000000
0.1267512 0.00000000 1.00000000
a 6
$ CARBON (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
3047.5249000 0.00183470 0.00000000 0.00000000
457.3695100 0.01403730 0.00000000 0.00000000
103.9486900 0.06884260 0.00000000 0.00000000
29.2101550 0.23218440 0.00000000 0.00000000
9.2866630 0.46794130 0.00000000 0.00000000
3.1639270 0.36231200 0.00000000 0.00000000
7.8682724 0.00000000 -0.11933240 0.00000000
1.8812885 0.00000000 -0.16085420 0.00000000
0.5442493 0.00000000 1.14345640 0.00000000
0.1687144 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
7.8682724 0.06899910 0.00000000
1.8812885 0.31642400 0.00000000
0.5442493 0.74430830 0.00000000
0.1687144 0.00000000 1.00000000
a 7
$ NITROGEN (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
4173.5110000 0.00183480 0.00000000 0.00000000
627.4579000 0.01399500 0.00000000 0.00000000
142.9021000 0.06858700 0.00000000 0.00000000
40.2343300 0.23224100 0.00000000 0.00000000
12.8202100 0.46907000 0.00000000 0.00000000
4.3904370 0.36045500 0.00000000 0.00000000
11.6263580 0.00000000 -0.11496100 0.00000000
2.7162800 0.00000000 -0.16911800 0.00000000
0.7722180 0.00000000 1.14585200 0.00000000
0.2120313 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
11.6263580 0.06758000 0.00000000
2.7162800 0.32390700 0.00000000
0.7722180 0.74089500 0.00000000
0.2120313 0.00000000 1.00000000
a 8
$ OXYGEN (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
5484.6717000 0.00183110 0.00000000 0.00000000
825.2349500 0.01395010 0.00000000 0.00000000
188.0469600 0.06844510 0.00000000 0.00000000
52.9645000 0.23271430 0.00000000 0.00000000
16.8975700 0.47019300 0.00000000 0.00000000
5.7996353 0.35852090 0.00000000 0.00000000
15.5396160 0.00000000 -0.11077750 0.00000000
3.5999336 0.00000000 -0.14802630 0.00000000
1.0137618 0.00000000 1.13076700 0.00000000
0.2700058 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
15.5396160 0.07087430 0.00000000
3.5999336 0.33975280 0.00000000
1.0137618 0.72715860 0.00000000
0.2700058 0.00000000 1.00000000
a 9
$ FLUORINE (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
7001.1713000 0.00181960 0.00000000 0.00000000
1051.3660000 0.01391600 0.00000000 0.00000000
239.2857000 0.06840500 0.00000000 0.00000000
67.3974500 0.23318600 0.00000000 0.00000000
21.5199600 0.47126700 0.00000000 0.00000000
7.4031010 0.35661900 0.00000000 0.00000000
20.8479500 0.00000000 -0.10850700 0.00000000
4.8083080 0.00000000 -0.14645200 0.00000000
1.3440700 0.00000000 1.12868900 0.00000000
0.3581514 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
20.8479500 0.07162900 0.00000000
4.8083080 0.34591200 0.00000000
1.3440700 0.72247000 0.00000000
0.3581514 0.00000000 1.00000000
a 10
$ NEON (10s,4p) -> [3s,2p]
$ S-TYPE FUNCTIONS
10 3 0
8425.8515300 0.00188435 0.00000000 0.00000000
1268.5194000 0.01433690 0.00000000 0.00000000
289.6214140 0.07010962 0.00000000 0.00000000
81.8590040 0.23737327 0.00000000 0.00000000
26.2515079 0.47300713 0.00000000 0.00000000
9.0947205 0.34840124 0.00000000 0.00000000
26.5321310 0.00000000 -0.10711829 0.00000000
6.1017550 0.00000000 -0.14616382 0.00000000
1.6962715 0.00000000 1.12777350 0.00000000
0.4458187 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
26.5321310 0.07190959 0.00000000
6.1017550 0.34951337 0.00000000
1.6962715 0.71994051 0.00000000
0.4458187 0.00000000 1.00000000
a 11
$ SODIUM (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000
1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000
341.9510000 0.07270600 0.00000000 0.00000000 0.00000000
94.6797000 0.25262900 0.00000000 0.00000000 0.00000000
29.7345000 0.49324200 0.00000000 0.00000000 0.00000000
10.0063000 0.31316900 0.00000000 0.00000000 0.00000000
150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000
35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000
11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000
3.9020100 0.00000000 0.18739800 0.00000000 0.00000000
1.3817700 0.00000000 0.64669900 0.00000000 0.00000000
0.4663820 0.00000000 0.30605800 0.00000000 0.00000000
0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000
0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000
0.0666350 0.00000000 0.00000000 1.23352000 0.00000000
0.0259544 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
150.9630000 0.00500170 0.00000000 0.00000000
35.5878000 0.03551100 0.00000000 0.00000000
11.1683000 0.14282500 0.00000000 0.00000000
3.9020100 0.33862000 0.00000000 0.00000000
1.3817700 0.45157900 0.00000000 0.00000000
0.4663820 0.27327100 0.00000000 0.00000000
0.4979660 0.00000000 -0.02302300 0.00000000
0.0843530 0.00000000 0.95035900 0.00000000
0.0666350 0.00000000 0.05985800 0.00000000
0.0259544 0.00000000 0.00000000 1.00000000
a 12
$ MAGNESIUM (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000
1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000
400.8460000 0.07391100 0.00000000 0.00000000 0.00000000
112.8070000 0.24919100 0.00000000 0.00000000 0.00000000
35.9997000 0.48792800 0.00000000 0.00000000 0.00000000
12.1828000 0.31966200 0.00000000 0.00000000 0.00000000
189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000
45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000
14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000
5.1388600 0.00000000 0.14863300 0.00000000 0.00000000
1.9065200 0.00000000 0.61649700 0.00000000 0.00000000
0.7058870 0.00000000 0.36482900 0.00000000 0.00000000
0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000
0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000
0.1173790 0.00000000 0.00000000 1.17584000 0.00000000
0.0421061 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
189.1800000 0.00492810 0.00000000 0.00000000
45.2119000 0.03498900 0.00000000 0.00000000
14.3563000 0.14072500 0.00000000 0.00000000
5.1388600 0.33364200 0.00000000 0.00000000
1.9065200 0.44494000 0.00000000 0.00000000
0.7058870 0.26925400 0.00000000 0.00000000
0.9293400 0.00000000 -0.02241900 0.00000000
0.2690350 0.00000000 0.19227000 0.00000000
0.1173790 0.00000000 0.84618100 0.00000000
0.0421061 0.00000000 0.00000000 1.00000000
a 13
$ ALUMINUM (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000
2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000
477.7050000 0.07284900 0.00000000 0.00000000 0.00000000
134.3600000 0.24683000 0.00000000 0.00000000 0.00000000
42.8709000 0.48725800 0.00000000 0.00000000 0.00000000
14.5189000 0.32349600 0.00000000 0.00000000 0.00000000
239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000
57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000
18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000
6.5991400 0.00000000 0.11563500 0.00000000 0.00000000
2.4904900 0.00000000 0.61259500 0.00000000 0.00000000
0.9445400 0.00000000 0.39379900 0.00000000 0.00000000
1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000
0.3975900 0.00000000 0.00000000 0.14458300 0.00000000
0.1600950 0.00000000 0.00000000 1.09279000 0.00000000
0.0556577 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
239.6680000 0.00460290 0.00000000 0.00000000
57.4419000 0.03319900 0.00000000 0.00000000
18.2859000 0.13628200 0.00000000 0.00000000
6.5991400 0.33047600 0.00000000 0.00000000
2.4904900 0.44914600 0.00000000 0.00000000
0.9445400 0.26570400 0.00000000 0.00000000
1.2779000 0.00000000 -0.01751300 0.00000000
0.3975900 0.00000000 0.24453300 0.00000000
0.1600950 0.00000000 0.80493400 0.00000000
0.0556577 0.00000000 0.00000000 1.00000000
a 14
$ SILICON (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000
2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000
553.8670000 0.07284780 0.00000000 0.00000000 0.00000000
156.3400000 0.24613000 0.00000000 0.00000000 0.00000000
50.0683000 0.48591400 0.00000000 0.00000000 0.00000000
17.0178000 0.32500200 0.00000000 0.00000000 0.00000000
292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000
69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000
22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000
8.1503900 0.00000000 0.09356340 0.00000000 0.00000000
3.1345800 0.00000000 0.60301700 0.00000000 0.00000000
1.2254300 0.00000000 0.41895900 0.00000000 0.00000000
1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000
0.5729220 0.00000000 0.00000000 0.00431572 0.00000000
0.2221920 0.00000000 0.00000000 1.09818000 0.00000000
0.0778369 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
292.7180000 0.00443826 0.00000000 0.00000000
69.8731000 0.03266790 0.00000000 0.00000000
22.3363000 0.13472100 0.00000000 0.00000000
8.1503900 0.32867800 0.00000000 0.00000000
3.1345800 0.44964000 0.00000000 0.00000000
1.2254300 0.26137200 0.00000000 0.00000000
1.7273800 0.00000000 -0.01779510 0.00000000
0.5729220 0.00000000 0.25353900 0.00000000
0.2221920 0.00000000 0.80066900 0.00000000
0.0778369 0.00000000 0.00000000 1.00000000
a 15
$ PHOSPHORUS (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000
2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000
661.3640000 0.06999950 0.00000000 0.00000000 0.00000000
185.7590000 0.24007900 0.00000000 0.00000000 0.00000000
59.1943000 0.48476200 0.00000000 0.00000000 0.00000000
20.0310000 0.33520000 0.00000000 0.00000000 0.00000000
339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000
81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000
25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000
9.4522100 0.00000000 0.09683280 0.00000000 0.00000000
3.6656600 0.00000000 0.61441800 0.00000000 0.00000000
1.4674600 0.00000000 0.40379800 0.00000000 0.00000000
2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000
0.7489970 0.00000000 0.00000000 0.03285170 0.00000000
0.2831450 0.00000000 0.00000000 1.08125000 0.00000000
0.0998317 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
339.4780000 0.00456462 0.00000000 0.00000000
81.0101000 0.03369360 0.00000000 0.00000000
25.8780000 0.13975500 0.00000000 0.00000000
9.4522100 0.33936200 0.00000000 0.00000000
3.6656600 0.45092100 0.00000000 0.00000000
1.4674600 0.23858600 0.00000000 0.00000000
2.1562300 0.00000000 -0.01776530 0.00000000
0.7489970 0.00000000 0.27405800 0.00000000
0.2831450 0.00000000 0.78542100 0.00000000
0.0998317 0.00000000 0.00000000 1.00000000
a 16
$ SULFUR (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000
3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000
754.1460000 0.06969600 0.00000000 0.00000000 0.00000000
212.7110000 0.23848700 0.00000000 0.00000000 0.00000000
67.9896000 0.48330700 0.00000000 0.00000000 0.00000000
23.0515000 0.33807400 0.00000000 0.00000000 0.00000000
423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000
100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000
32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000
11.8079000 0.00000000 0.05609000 0.00000000 0.00000000
4.6311000 0.00000000 0.59225500 0.00000000 0.00000000
1.8702500 0.00000000 0.45500600 0.00000000 0.00000000
2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000
0.9221670 0.00000000 0.00000000 0.06695700 0.00000000
0.3412870 0.00000000 0.00000000 1.05451000 0.00000000
0.1171670 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
423.7350000 0.00406100 0.00000000 0.00000000
100.7100000 0.03068100 0.00000000 0.00000000
32.1599000 0.13045200 0.00000000 0.00000000
11.8079000 0.32720500 0.00000000 0.00000000
4.6311000 0.45285100 0.00000000 0.00000000
1.8702500 0.25604200 0.00000000 0.00000000
2.6158400 0.00000000 -0.01451100 0.00000000
0.9221670 0.00000000 0.31026300 0.00000000
0.3412870 0.00000000 0.75448300 0.00000000
0.1171670 0.00000000 0.00000000 1.00000000
a 17
$ CHLORINE (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000
3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000
860.4740000 0.06909700 0.00000000 0.00000000 0.00000000
242.1450000 0.23745200 0.00000000 0.00000000 0.00000000
77.3349000 0.48303400 0.00000000 0.00000000 0.00000000
26.2470000 0.33985600 0.00000000 0.00000000 0.00000000
491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000
116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000
37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000
13.7834000 0.00000000 0.04501600 0.00000000 0.00000000
5.4521500 0.00000000 0.58935300 0.00000000 0.00000000
2.2258800 0.00000000 0.46520600 0.00000000 0.00000000
3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000
1.1442700 0.00000000 0.00000000 0.06158900 0.00000000
0.4203770 0.00000000 0.00000000 1.06018000 0.00000000
0.1426570 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
491.7650000 0.00398940 0.00000000 0.00000000
116.9840000 0.03031800 0.00000000 0.00000000
37.4153000 0.12988000 0.00000000 0.00000000
13.7834000 0.32795100 0.00000000 0.00000000
5.4521500 0.45352700 0.00000000 0.00000000
2.2258800 0.25215400 0.00000000 0.00000000
3.1864900 0.00000000 -0.01429900 0.00000000
1.1442700 0.00000000 0.32357200 0.00000000
0.4203770 0.00000000 0.74350700 0.00000000
0.1426570 0.00000000 0.00000000 1.00000000
a 18
$ ARGON (16s,10p) -> [4s,3p]
$ S-TYPE FUNCTIONS
16 4 0
28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000
4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000
969.8570000 0.06870730 0.00000000 0.00000000 0.00000000
273.2630000 0.23620400 0.00000000 0.00000000 0.00000000
87.3695000 0.48221400 0.00000000 0.00000000 0.00000000
29.6867000 0.34204300 0.00000000 0.00000000 0.00000000
575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000
136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000
43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000
16.2094000 0.00000000 0.02769990 0.00000000 0.00000000
6.4608400 0.00000000 0.57761300 0.00000000 0.00000000
2.6511400 0.00000000 0.48868800 0.00000000 0.00000000
3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000
1.4137300 0.00000000 0.00000000 0.03780660 0.00000000
0.5166460 0.00000000 0.00000000 1.08056000 0.00000000
0.1738880 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
10 3 0
575.8910000 0.00380665 0.00000000 0.00000000
136.8160000 0.02923050 0.00000000 0.00000000
43.8098000 0.12646700 0.00000000 0.00000000
16.2094000 0.32351000 0.00000000 0.00000000
6.4608400 0.45489600 0.00000000 0.00000000
2.6511400 0.25663000 0.00000000 0.00000000
3.8602800 0.00000000 -0.01591970 0.00000000
1.4137300 0.00000000 0.32464600 0.00000000
0.5166460 0.00000000 0.74399000 0.00000000
0.1738880 0.00000000 0.00000000 1.00000000
a 25
! MANGANESE (22s,16p,4d) -> [5s,4p,2d]
! s functions
22 5 0
56347.1400000 1.771580E-03 0.0000000 0.0000000 0.0000000 0.0000000
8460.9430000 1.357081E-02 0.0000000 0.0000000 0.0000000 0.0000000
1927.3250000 6.690605E-02 0.0000000 0.0000000 0.0000000 0.0000000
543.2343000 2.318541E-01 0.0000000 0.0000000 0.0000000 0.0000000
173.9905000 4.799046E-01 0.0000000 0.0000000 0.0000000 0.0000000
59.3600500 3.495737E-01 0.0000000 0.0000000 0.0000000 0.0000000
1165.4120000 0.0000000 2.388751E-03 0.0000000 0.0000000 0.0000000
277.3276000 0.0000000 3.181708E-02 0.0000000 0.0000000 0.0000000
89.4727800 0.0000000 1.254670E-01 0.0000000 0.0000000 0.0000000
33.4825600 0.0000000 -2.955431E-02 0.0000000 0.0000000 0.0000000
13.5403700 0.0000000 -6.175160E-01 0.0000000 0.0000000 0.0000000
5.5579720 0.0000000 -4.544458E-01 0.0000000 0.0000000 0.0000000
45.8353200 0.0000000 0.0000000 -3.665856E-03 0.0000000 0.0000000
15.1877700 0.0000000 0.0000000 7.231971E-02 0.0000000 0.0000000
6.5007100 0.0000000 0.0000000 2.544486E-01 0.0000000 0.0000000
2.7515830 0.0000000 0.0000000 -2.910380E-01 0.0000000 0.0000000
1.1454040 0.0000000 0.0000000 -7.359860E-01 0.0000000 0.0000000
0.4536870 0.0000000 0.0000000 -1.997617E-01 0.0000000 0.0000000
1.7579990 0.0000000 0.0000000 0.0000000 0.05628572 0.0000000
0.6670220 0.0000000 0.0000000 0.0000000 0.2897491 0.0000000
0.1051290 0.0000000 0.0000000 0.0000000 -1.1406530 0.0000000
0.0384180 0.0000000 0.0000000 0.0000000 0.0000000 1.000000E+00
! p functions
16 4 0
1165.4120000 3.977318E-03 0.0000000 0.0000000 0.0000000
277.3276000 3.103112E-02 0.0000000 0.0000000 0.0000000
89.4727800 1.351894E-01 0.0000000 0.0000000 0.0000000
33.4825600 3.457387E-01 0.0000000 0.0000000 0.0000000
13.5403700 4.629205E-01 0.0000000 0.0000000 0.0000000
5.5579720 2.090592E-01 0.0000000 0.0000000 0.0000000
45.8353200 0.0000000 -6.887578E-03 0.0000000 0.0000000
15.1877700 0.0000000 -2.846816E-02 0.0000000 0.0000000
6.5007100 0.0000000 6.031832E-02 0.0000000 0.0000000
2.7515830 0.0000000 3.938961E-01 0.0000000 0.0000000
1.1454040 0.0000000 5.013769E-01 0.0000000 0.0000000
0.4536870 0.0000000 1.792264E-01 0.0000000 0.0000000
1.7579990 0.0000000 0.0000000 -0.5035024 0.0000000
0.6670220 0.0000000 0.0000000 0.2345011 0.0000000
0.1051290 0.0000000 0.0000000 0.9141257 0.0000000
0.0384180 0.0000000 0.0000000 0.0000000 1.00000000
! d functions
4 2 0
20.9435500 8.672702E-02 0.0000000
5.5104860 3.841883E-01 0.0000000
1.6650380 7.069071E-01 0.0000000
0.4617330 0.0000000 1.0000000
a 30
! ZINC (22s,16p,4d) -> [5s,4p,2d]
! s functions
22 5 0
82400.9400000 1.743329E-03 0.0000000 0.0000000 0.0000000 0.0000000
12372.5500000 1.335966E-02 0.0000000 0.0000000 0.0000000 0.0000000
2818.3510000 6.594365E-02 0.0000000 0.0000000 0.0000000 0.0000000
794.5717000 2.294151E-01 0.0000000 0.0000000 0.0000000 0.0000000
254.7232000 4.785453E-01 0.0000000 0.0000000 0.0000000 0.0000000
87.1388000 3.537753E-01 0.0000000 0.0000000 0.0000000 0.0000000
1732.5690000 0.0000000 2.361459E-03 0.0000000 0.0000000 0.0000000
412.7149000 0.0000000 3.150177E-02 0.0000000 0.0000000 0.0000000
133.6780000 0.0000000 1.272774E-01 0.0000000 0.0000000 0.0000000
50.3858500 0.0000000 -2.145928E-02 0.0000000 0.0000000 0.0000000
20.5835800 0.0000000 -6.197652E-01 0.0000000 0.0000000 0.0000000
8.5059400 0.0000000 -4.590180E-01 0.0000000 0.0000000 0.0000000
69.3649200 0.0000000 0.0000000 -4.440098E-03 0.0000000 0.0000000
23.6208200 0.0000000 0.0000000 7.505253E-02 0.0000000 0.0000000
10.1847100 0.0000000 0.0000000 2.533111E-01 0.0000000 0.0000000
4.3340820 0.0000000 0.0000000 -2.881897E-01 0.0000000 0.0000000
1.8109180 0.0000000 0.0000000 -7.267052E-01 0.0000000 0.0000000
0.7148410 0.0000000 0.0000000 -2.133439E-01 0.0000000 0.0000000
2.8238420 0.0000000 0.0000000 0.0000000 0.04898543 0.0000000
1.0395430 0.0000000 0.0000000 0.0000000 0.2592793 0.0000000
0.1432640 0.0000000 0.0000000 0.0000000 -1.1157110 0.0000000
0.0492960 0.0000000 0.0000000 0.0000000 0.0000000 1.000000E+00
! p functions
16 4 0
1732.5690000 3.963125E-03 0.0000000 0.0000000 0.0000000
412.7149000 3.113411E-02 0.0000000 0.0000000 0.0000000
133.6780000 1.363931E-01 0.0000000 0.0000000 0.0000000
50.3858500 3.501266E-01 0.0000000 0.0000000 0.0000000
20.5835800 4.623179E-01 0.0000000 0.0000000 0.0000000
8.5059400 2.004995E-01 0.0000000 0.0000000 0.0000000
69.3649200 0.0000000 -7.689262E-03 0.0000000 0.0000000
23.6208200 0.0000000 -2.997982E-02 0.0000000 0.0000000
10.1847100 0.0000000 7.082411E-02 0.0000000 0.0000000
4.3340820 0.0000000 4.046141E-01 0.0000000 0.0000000
1.8109180 0.0000000 4.882325E-01 0.0000000 0.0000000
0.7148410 0.0000000 1.751970E-01 0.0000000 0.0000000
2.8238420 0.0000000 0.0000000 -0.1586763 0.0000000
1.0395430 0.0000000 0.0000000 0.08379327 0.0000000
0.1432640 0.0000000 0.0000000 0.9840547 0.0000000
0.0492960 0.0000000 0.0000000 0.0000000 1.00000000
! d functions
4 2 0
33.7076400 9.262648E-02 0.0000000
9.0611060 4.002980E-01 0.0000000
2.7383830 6.896608E-01 0.0000000
0.7302940 0.0000000 1.0000000
|