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|
$Basis = cc-pVDZ-DK
$Elements supported
$ H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
$
$ REFERENCE
$Elements References
$-------- ----------
$ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
$ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
$ B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
$Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
$Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
$ J. Chem. Phys., 110, 7667 (1999).
$**
$Recontraction for use in Douglas-Kroll calculations:
$W.A. de Jong, to be published.
$
************************************************************************
a 1
$ HYDROGEN (4s,1p) -> [2s,1p]
$ S-TYPE FUNCTIONS
4 2 0
13.0100000 0.01969770 0.00000000
1.96200000 0.13799110 0.00000000
0.444600000 0.47814180 0.00000000
0.122000000 0.50123260 1.00000000
$ P-TYPE FUNCTIONS
1 1 0
0.727000000 1.00000000
a 2
$ HELIUM (4s,1p) -> [2s,1p]
$ S-TYPE FUNCTIONS
4 2 0
38.3600000 0.02385450 0.00000000
5.77000000 0.15492490 0.00000000
1.24000000 0.46995670 0.00000000
0.297600000 0.51302230 1.00000000
$ P-TYPE FUNCTIONS
1 1 0
1.27500000 1.00000000
a 5
$ BORON (9s,4p,1d) -> [3s,2p,1d]
$ S-TYPE FUNCTIONS
9 3 0
4570.00000 0.00081000 -0.00016250 0.00000000
685.900000 0.00547740 -0.00112330 0.00000000
156.500000 0.02733550 -0.00548820 0.00000000
44.4700000 0.10160670 -0.02198110 0.00000000
14.4800000 0.27219050 -0.05980590 0.00000000
5.13100000 0.44825450 -0.13880110 0.00000000
1.89800000 0.28988160 -0.13121930 0.00000000
0.332900000 0.01430470 0.53993430 0.00000000
0.104300000 -0.00348090 0.58031720 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
6.00100000 0.03550710 0.00000000
1.24100000 0.19805860 0.00000000
0.336400000 0.50513040 0.00000000
0.095380000 0.47961250 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.343000000 1.00000000
a 6
$ CARBON (9s,4p,1d) -> [3s,2p,1d]
$ S-TYPE FUNCTIONS
9 3 0
6665.00000 0.00085170 -0.00018030 0.00000000
1000.00000 0.00551210 -0.00119490 0.00000000
228.000000 0.02736900 -0.00579430 0.00000000
64.7100000 0.10205680 -0.02341660 0.00000000
21.0600000 0.27494790 -0.06405000 0.00000000
7.49500000 0.44834090 -0.15009190 0.00000000
2.79700000 0.28471310 -0.12683760 0.00000000
0.521500000 0.01517500 0.54516020 0.00000000
0.159600000 -0.00318420 0.57978150 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
9.43900000 0.03816350 0.00000000
2.00200000 0.20949250 0.00000000
0.545600000 0.50844770 0.00000000
0.151700000 0.46894170 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.550000000 1.00000000
a 7
$ NITROGEN (9s,4p,1d) -> [3s,2p,1d]
$ S-TYPE FUNCTIONS
9 3 0
9046.00000 0.00091060 -0.00019950 0.00000000
1357.00000 0.00564440 -0.00126690 0.00000000
309.300000 0.02780720 -0.00609060 0.00000000
87.7300000 0.10368050 -0.02469700 0.00000000
28.5600000 0.27901420 -0.06760280 0.00000000
10.2100000 0.44822160 -0.15823350 0.00000000
3.83800000 0.27773730 -0.12120600 0.00000000
0.746600000 0.01539930 0.54988710 0.00000000
0.224800000 -0.00285490 0.57779750 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
13.5500000 0.04001030 0.00000000
2.91700000 0.21721320 0.00000000
0.797300000 0.51019070 0.00000000
0.218500000 0.46229990 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.817000000 1.00000000
a 8
$ OXYGEN (9s,4p,1d) -> [3s,2p,1d]
$ S-TYPE FUNCTIONS
9 3 0
11720.0000 0.00097750 -0.00022060 0.00000000
1759.00000 0.00581060 -0.00134350 0.00000000
400.800000 0.02836490 -0.00640100 0.00000000
113.700000 0.10543110 -0.02592750 0.00000000
37.0300000 0.28344700 -0.07112860 0.00000000
13.2700000 0.44828440 -0.16561530 0.00000000
5.02500000 0.27029440 -0.11608070 0.00000000
1.01300000 0.01540310 0.55852410 0.00000000
0.302300000 -0.00257390 0.57139810 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
17.7000000 0.04315530 0.00000000
3.85400000 0.22898630 0.00000000
1.04600000 0.50860830 0.00000000
0.275300000 0.46056820 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.18500000 1.00000000
a 9
$ FLUORINE (9s,4p,1d) -> [3s,2p,1d]
$ S-TYPE FUNCTIONS
9 3 0
14710.0000 0.00104850 -0.00024160 0.00000000
2207.00000 0.00599130 -0.00141400 0.00000000
502.800000 0.02893990 -0.00667020 0.00000000
142.600000 0.10725620 -0.02697050 0.00000000
46.4700000 0.28730390 -0.07396700 0.00000000
16.7000000 0.44806840 -0.17103410 0.00000000
6.35600000 0.26392630 -0.11116950 0.00000000
1.31600000 0.01526580 0.56430840 0.00000000
0.389700000 -0.00231980 0.56699730 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
22.6700000 0.04506880 0.00000000
4.97700000 0.23582860 0.00000000
1.34700000 0.50837650 0.00000000
0.347100000 0.45813760 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.64000000 1.00000000
a 10
$ NEON (9s,4p,1d) -> [3s,2p,1d]
$ S-TYPE FUNCTIONS
9 3 0
17880.0000 0.00113070 -0.00026460 0.00000000
2683.00000 0.00622670 -0.00149200 0.00000000
611.500000 0.02972040 -0.00695920 0.00000000
173.500000 0.10955530 -0.02802130 0.00000000
56.6400000 0.29150770 -0.07656580 0.00000000
20.4200000 0.44758840 -0.17553710 0.00000000
7.81000000 0.25700020 -0.10555390 0.00000000
1.65300000 0.01498180 0.56889220 0.00000000
0.486900000 -0.00208610 0.56298430 1.00000000
$ P-TYPE FUNCTIONS
4 2 0
28.3900000 0.04633960 0.00000000
6.27000000 0.24033690 0.00000000
1.69500000 0.50857220 0.00000000
0.431700000 0.45565140 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
2.20200000 1.00000000
a 13
$ ALUMINUM (12s,8p,1d) -> [4s,3p,1d]
$ S-TYPE FUNCTIONS
12 4 0
64150.0000 0.00067360 -0.00017630 0.00004070 0.00000000
9617.00000 0.00294570 -0.00076670 0.00017690 0.00000000
2189.00000 0.01271730 -0.00338240 0.00078210 0.00000000
620.500000 0.04821220 -0.01277790 0.00295180 0.00000000
202.700000 0.14791480 -0.04269080 0.00993180 0.00000000
73.1500000 0.33077630 -0.10399230 0.02434420 0.00000000
28.5500000 0.41426510 -0.19641480 0.04748160 0.00000000
11.7700000 0.18785540 -0.08014200 0.01970810 0.00000000
3.30000000 0.01148680 0.54400950 -0.16029740 0.00000000
1.17300000 -0.00127180 0.57503640 -0.30961870 0.00000000
0.175200000 0.00042250 0.02828150 0.62391800 0.00000000
0.064730000 -0.00019770 -0.00935220 0.51707150 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
258.800000 0.00425370 -0.00078110 0.00000000
60.8900000 0.03102670 -0.00551790 0.00000000
19.1400000 0.12964500 -0.02461420 0.00000000
6.88100000 0.32097300 -0.05818750 0.00000000
2.57400000 0.45348940 -0.09824070 0.00000000
0.957200000 0.27478660 -0.02580700 0.00000000
0.209900000 0.01912050 0.46338730 0.00000000
0.059860000 -0.00313810 0.64938870 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.189000000 1.00000000
a 14
$ SILICON (12s,8p,1d) -> [4s,3p,1d]
$ S-TYPE FUNCTIONS
12 4 0
78860.0000 0.00068150 -0.00018270 0.00004680 0.00000000
11820.0000 0.00287360 -0.00076660 0.00019640 0.00000000
2692.00000 0.01206980 -0.00328820 0.00084200 0.00000000
763.400000 0.04535860 -0.01230940 0.00316280 0.00000000
249.600000 0.13954580 -0.04112770 0.01058190 0.00000000
90.2800000 0.31735370 -0.10136280 0.02647280 0.00000000
35.2900000 0.41684470 -0.19676290 0.05241610 0.00000000
14.5100000 0.20844120 -0.09902620 0.02823230 0.00000000
4.05300000 0.01434280 0.53092180 -0.18009820 0.00000000
1.48200000 -0.00201260 0.58876030 -0.34411700 0.00000000
0.251700000 0.00061740 0.03257940 0.62759860 0.00000000
0.092430000 -0.00027980 -0.00952550 0.53302780 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
315.900000 0.00414440 -0.00090480 0.00000000
74.4200000 0.03029710 -0.00639160 0.00000000
23.4800000 0.12783030 -0.02895310 0.00000000
8.48800000 0.32116230 -0.06945520 0.00000000
3.21700000 0.45503270 -0.11933650 0.00000000
1.22900000 0.26816990 -0.01963420 0.00000000
0.296400000 0.01884800 0.50986410 0.00000000
0.087680000 -0.00262720 0.60065520 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.275000000 1.00000000
a 15
$ PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d]
$ S-TYPE FUNCTIONS
12 4 0
94840.0000 0.00069560 -0.00019030 0.00005230 0.00000000
14220.0000 0.00284210 -0.00077430 0.00021290 0.00000000
3236.00000 0.01165610 -0.00324080 0.00088900 0.00000000
917.100000 0.04339350 -0.01202110 0.00331870 0.00000000
299.500000 0.13417650 -0.04026720 0.01108840 0.00000000
108.100000 0.30958420 -0.10054140 0.02827510 0.00000000
42.1800000 0.41873230 -0.19831970 0.05644630 0.00000000
17.2800000 0.22074090 -0.11095450 0.03472890 0.00000000
4.85800000 0.01620170 0.52311470 -0.19611330 0.00000000
1.81800000 -0.00250860 0.59655840 -0.36858180 0.00000000
0.337200000 0.00073830 0.03602590 0.62961160 0.00000000
0.123200000 -0.00032670 -0.00947840 0.54623420 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
370.500000 0.00420750 -0.00102130 0.00000000
87.3300000 0.03074970 -0.00723190 0.00000000
27.5900000 0.13031140 -0.03289500 0.00000000
10.0000000 0.32788260 -0.07960190 0.00000000
3.82500000 0.45650770 -0.13482590 0.00000000
1.49400000 0.25257050 -0.00862350 0.00000000
0.392100000 0.01688230 0.53753530 0.00000000
0.118600000 -0.00207170 0.56913750 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.373000000 1.00000000
a 16
$ SULFUR (12s,8p,1d) -> [4s,3p,1d]
$ S-TYPE FUNCTIONS
12 4 0
110800.000 0.00072150 -0.00020100 0.00005830 0.00000000
16610.0000 0.00287200 -0.00079690 0.00023170 0.00000000
3781.00000 0.01151940 -0.00325990 0.00094420 0.00000000
1071.00000 0.04246170 -0.01198060 0.00350030 0.00000000
349.800000 0.13111040 -0.04000800 0.01162470 0.00000000
126.300000 0.30460400 -0.10056790 0.02998670 0.00000000
49.2600000 0.41931210 -0.20017090 0.06006360 0.00000000
20.1600000 0.22827180 -0.11884770 0.03998130 0.00000000
5.72000000 0.01764360 0.51854180 -0.21090190 0.00000000
2.18200000 -0.00292990 0.60096860 -0.38850080 0.00000000
0.432700000 0.00083670 0.03868500 0.63899620 0.00000000
0.157000000 -0.00036250 -0.00922490 0.55059900 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
399.700000 0.00479370 -0.00124420 0.00000000
94.1900000 0.03479280 -0.00881870 0.00000000
29.7500000 0.14516690 -0.03933060 0.00000000
10.7700000 0.35422030 -0.09349340 0.00000000
4.11900000 0.45842350 -0.14770610 0.00000000
1.62500000 0.20581170 0.03083190 0.00000000
0.472600000 0.01022340 0.56130960 0.00000000
0.140700000 -0.00006390 0.53472700 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.479000000 1.00000000
a 17
$ CHLORINE (12s,8p,1d) -> [4s,3p,1d]
$ S-TYPE FUNCTIONS
12 4 0
127900.000 0.00074970 -0.00021200 0.00006410 0.00000000
19170.0000 0.00291700 -0.00082230 0.00024930 0.00000000
4363.00000 0.01145340 -0.00329170 0.00099320 0.00000000
1236.00000 0.04174910 -0.01196860 0.00364900 0.00000000
403.600000 0.12877410 -0.03987880 0.01206570 0.00000000
145.700000 0.30067850 -0.10072320 0.03138390 0.00000000
56.8100000 0.41954760 -0.20192380 0.06306620 0.00000000
23.2300000 0.23429710 -0.12514360 0.04440610 0.00000000
6.64400000 0.01884350 0.51567930 -0.22349450 0.00000000
2.57500000 -0.00329020 0.60364050 -0.40343480 0.00000000
0.537100000 0.00091370 0.04099980 0.64545470 0.00000000
0.193800000 -0.00038960 -0.00897670 0.55515030 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
417.600000 0.00565620 -0.00154350 0.00000000
98.3300000 0.04060720 -0.01099570 0.00000000
31.0400000 0.16574330 -0.04731460 0.00000000
11.1900000 0.38756220 -0.11105640 0.00000000
4.24900000 0.45615250 -0.15279340 0.00000000
1.62400000 0.15107530 0.09024880 0.00000000
0.532200000 0.00185240 0.57907460 0.00000000
0.162000000 0.00187250 0.48314340 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.600000000 1.00000000
a 18
$ ARGON (12s,8p,1d) -> [4s,3p,1d]
$ S-TYPE FUNCTIONS
12 4 0
145700.000 0.00078190 -0.00022420 0.00007000 0.00000000
21840.0000 0.00297930 -0.00085170 0.00026680 0.00000000
4972.00000 0.01147280 -0.00334250 0.00104160 0.00000000
1408.00000 0.04135280 -0.01202380 0.00379040 0.00000000
459.700000 0.12727860 -0.03994350 0.01247610 0.00000000
165.900000 0.29802740 -0.10118460 0.03263740 0.00000000
64.6900000 0.41948690 -0.20371820 0.06567550 0.00000000
26.4400000 0.23839680 -0.12972720 0.04801650 0.00000000
7.62800000 0.01968340 0.51436730 -0.23475750 0.00000000
2.99600000 -0.00353960 0.60481730 -0.41464060 0.00000000
0.650400000 0.00095600 0.04296650 0.65019730 0.00000000
0.233700000 -0.00040330 -0.00872170 0.55938960 1.00000000
$ P-TYPE FUNCTIONS
8 3 0
453.700000 0.00617590 -0.00173930 0.00000000
106.800000 0.04396900 -0.01244120 0.00000000
33.7300000 0.17786380 -0.05245420 0.00000000
12.1300000 0.40708520 -0.12376930 0.00000000
4.59400000 0.45137560 -0.15091150 0.00000000
1.67800000 0.12221910 0.14337270 0.00000000
0.590900000 -0.00439850 0.58399180 0.00000000
0.185200000 0.00203350 0.43733540 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.738000000 1.00000000
a 31
$ GALLIUM (14s,11p,6d) -> [5s,4p,2d]
$ S-TYPE FUNCTIONS
14 5 0
485130.000 0.00130970 -0.00041600 0.00015930 -0.00003730 0.00000000
72719.0000 0.00423040 -0.00134490 0.00051600 -0.00012100 0.00000000
16552.0000 0.01357630 -0.00439310 0.00168070 -0.00039380 0.00000000
4687.80000 0.04207380 -0.01366630 0.00528000 -0.00124030 0.00000000
1529.10000 0.12092790 -0.04221610 0.01622050 -0.00380130 0.00000000
551.810000 0.28113560 -0.10604210 0.04206760 -0.00991950 0.00000000
215.180000 0.41457690 -0.21730040 0.08701660 -0.02049490 0.00000000
88.1740000 0.26278810 -0.15570630 0.07132090 -0.01719100 0.00000000
27.1540000 0.02673080 0.50875650 -0.31666030 0.07948420 0.00000000
11.5030000 -0.00591200 0.60551090 -0.50166450 0.13080550 0.00000000
3.30180000 0.00192890 0.06303240 0.62316870 -0.20530800 0.00000000
1.33140000 -0.00086850 -0.01115180 0.63874620 -0.34007690 0.00000000
0.193160000 0.00021290 0.00252220 0.02411230 0.66849350 0.00000000
0.070895000 -0.00009950 -0.00115970 -0.00808130 0.48033210 1.00000000
$ P-TYPE FUNCTIONS
11 4 0
3248.60000 0.00231930 -0.00088740 0.00014650 0.00000000
769.970000 0.01458040 -0.00560240 0.00091180 0.00000000
248.200000 0.06715770 -0.02650350 0.00440530 0.00000000
93.3640000 0.21084470 -0.08633660 0.01407930 0.00000000
38.2510000 0.41001320 -0.18101750 0.03078730 0.00000000
16.4220000 0.38696280 -0.15408460 0.02344760 0.00000000
6.79180000 0.10036980 0.24269710 -0.04380400 0.00000000
2.83360000 -0.00070230 0.58253720 -0.12933980 0.00000000
1.10620000 0.00202400 0.32916240 -0.04525720 0.00000000
0.222500000 -0.00031110 0.01661770 0.45898070 0.00000000
0.061772000 0.00011250 -0.00305160 0.66240330 1.00000000
$ D-TYPE FUNCTIONS
6 2 0
65.3370000 0.02760560 0.00000000
18.4970000 0.15046240 0.00000000
6.31500000 0.37187980 0.00000000
2.16350000 0.47671420 0.00000000
0.666750000 0.28883170 0.00000000
0.188400000 0.00000000 1.00000000
a 32
$ GERMANIUM (14s,11p,6d) -> [5s,4p,2d]
$ S-TYPE FUNCTIONS
14 5 0
521800.000 0.00135450 -0.00043240 0.00016730 -0.00004310 0.00000000
78214.0000 0.00433680 -0.00138590 0.00053710 -0.00013850 0.00000000
17803.0000 0.01377370 -0.00447960 0.00173230 -0.00044640 0.00000000
5041.90000 0.04222440 -0.01379170 0.00538210 -0.00138960 0.00000000
1644.50000 0.12053870 -0.04229590 0.01643330 -0.00423770 0.00000000
593.430000 0.27976390 -0.10603580 0.04247350 -0.01100500 0.00000000
231.360000 0.41404420 -0.21743910 0.08813230 -0.02286330 0.00000000
94.7620000 0.26475240 -0.15743930 0.07255130 -0.01917390 0.00000000
29.2740000 0.02741270 0.50535770 -0.31794830 0.08775980 0.00000000
12.4500000 -0.00616350 0.60694600 -0.51028750 0.14769130 0.00000000
3.64630000 0.00208980 0.06617390 0.60358040 -0.22277130 0.00000000
1.50250000 -0.00096820 -0.01194690 0.65859840 -0.38623110 0.00000000
0.245030000 0.00025130 0.00280390 0.02758220 0.68795660 0.00000000
0.091594000 -0.00011450 -0.00125960 -0.00855910 0.48190280 1.00000000
$ P-TYPE FUNCTIONS
11 4 0
3568.10000 0.00228750 -0.00088820 0.00017640 0.00000000
845.720000 0.01414140 -0.00551980 0.00108080 0.00000000
272.740000 0.06505430 -0.02603900 0.00520970 0.00000000
102.680000 0.20543270 -0.08543200 0.01676730 0.00000000
42.1480000 0.40486340 -0.18105070 0.03709350 0.00000000
18.1490000 0.39175310 -0.16158510 0.02974600 0.00000000
7.59340000 0.10760810 0.22715210 -0.04975260 0.00000000
3.19640000 0.00006670 0.58247570 -0.15834290 0.00000000
1.27430000 0.00205080 0.34002580 -0.05768770 0.00000000
0.282580000 -0.00035420 0.01857830 0.51138190 0.00000000
0.084090000 0.00012740 -0.00321350 0.61012540 1.00000000
$ D-TYPE FUNCTIONS
6 2 0
74.7620000 0.02606090 0.00000000
21.3020000 0.14499680 0.00000000
7.34360000 0.36837570 0.00000000
2.56510000 0.48173610 0.00000000
0.819700000 0.28117640 0.00000000
0.247000000 0.00000000 1.00000000
a 33
$ ARSENIC (14s,11p,6d) -> [5s,4p,2d]
$ S-TYPE FUNCTIONS
14 5 0
559583.790 0.00140130 -0.00044950 0.00017570 -0.00004860 0.00000000
83879.3300 0.00444860 -0.00142870 0.00055950 -0.00015480 0.00000000
19092.6680 0.01398860 -0.00457200 0.00178700 -0.00049410 0.00000000
5407.39250 0.04242430 -0.01393220 0.00549220 -0.00152060 0.00000000
1763.75590 0.12026410 -0.04241220 0.01666260 -0.00461220 0.00000000
636.456720 0.27856250 -0.10608370 0.04291360 -0.01191990 0.00000000
248.088430 0.41348040 -0.21759650 0.08925600 -0.02487700 0.00000000
101.578510 0.26644880 -0.15888670 0.07372020 -0.02084330 0.00000000
31.4755130 0.02805290 0.50225170 -0.31958680 0.09462460 0.00000000
13.4372820 -0.00640510 0.60811340 -0.51866280 0.16248310 0.00000000
4.00869000 0.00224760 0.06916450 0.58690020 -0.23676040 0.00000000
1.68492900 -0.00106640 -0.01269450 0.67582740 -0.42513990 0.00000000
0.300019000 0.00028720 0.00303170 0.03084510 0.69937660 0.00000000
0.113587000 -0.00012770 -0.00133440 -0.00890840 0.48910220 1.00000000
$ P-TYPE FUNCTIONS
11 4 0
3886.35640 0.00227770 -0.00089760 0.00020100 0.00000000
921.202010 0.01385380 -0.00549190 0.00121340 0.00000000
297.193190 0.06357190 -0.02581560 0.00582640 0.00000000
111.975080 0.20150770 -0.08509950 0.01885720 0.00000000
46.0346210 0.40098960 -0.18180590 0.04203280 0.00000000
19.8741940 0.39490070 -0.16740910 0.03498230 0.00000000
8.38608800 0.11312660 0.21712160 -0.05436850 0.00000000
3.55872800 0.00065500 0.58275240 -0.18123940 0.00000000
1.44728200 0.00208260 0.34567140 -0.06772510 0.00000000
0.347779000 -0.00039260 0.01989460 0.54186270 0.00000000
0.107699000 0.00013960 -0.00337670 0.58146040 1.00000000
$ D-TYPE FUNCTIONS
6 2 0
84.4242340 0.02488710 0.00000000
24.1815890 0.14084330 0.00000000
8.40177700 0.36581200 0.00000000
2.98050200 0.48584230 0.00000000
0.979003000 0.27458970 0.00000000
0.309800000 0.00000000 1.00000000
a 34
$ SELENIUM (14s,11p,6d) -> [5s,4p,2d]
$ S-TYPE FUNCTIONS
14 5 0
598990.000 0.00144890 -0.00046690 0.00018440 -0.00005410 0.00000000
89783.0000 0.00456280 -0.00147250 0.00058250 -0.00017080 0.00000000
20435.0000 0.01421200 -0.00466730 0.00184350 -0.00054070 0.00000000
5786.90000 0.04265880 -0.01408320 0.00560760 -0.00164560 0.00000000
1887.30000 0.12008540 -0.04255860 0.01690280 -0.00496390 0.00000000
680.970000 0.27750250 -0.10617600 0.04337410 -0.01276660 0.00000000
265.390000 0.41289570 -0.21776520 0.09036780 -0.02674640 0.00000000
108.630000 0.26793820 -0.16010560 0.07482540 -0.02237320 0.00000000
33.7600000 0.02865400 0.49942390 -0.32147430 0.10091770 0.00000000
14.4650000 -0.00663510 0.60905490 -0.52671160 0.17651250 0.00000000
4.38900000 0.00240070 0.07198670 0.57260540 -0.24976880 0.00000000
1.87830000 -0.00116180 -0.01338860 0.69093320 -0.46068410 0.00000000
0.358590000 0.00031990 0.00321010 0.03380200 0.71615320 0.00000000
0.136490000 -0.00013870 -0.00138300 -0.00908730 0.49040970 1.00000000
$ P-TYPE FUNCTIONS
11 4 0
4135.60000 0.00233790 -0.00093480 0.00022720 0.00000000
980.340000 0.01402640 -0.00564150 0.00135200 0.00000000
316.350000 0.06406160 -0.02640790 0.00647270 0.00000000
119.250000 0.20258320 -0.08685390 0.02087880 0.00000000
49.0680000 0.40201590 -0.18529900 0.04660430 0.00000000
21.2120000 0.39347100 -0.16783730 0.03777360 0.00000000
8.94620000 0.11182370 0.22588490 -0.06167100 0.00000000
3.82360000 0.00019760 0.58486470 -0.20315850 0.00000000
1.58830000 0.00219380 0.33336380 -0.06157820 0.00000000
0.409690000 -0.00045020 0.01920130 0.56420680 0.00000000
0.124590000 0.00014510 -0.00240590 0.56452540 1.00000000
$ D-TYPE FUNCTIONS
6 2 0
94.4720000 0.02392100 0.00000000
27.1800000 0.13736830 0.00000000
9.50680000 0.36361450 0.00000000
3.41680000 0.48916960 0.00000000
1.14790000 0.26954460 0.00000000
0.368200000 0.00000000 1.00000000
a 35
$ BROMINE (14s,11p,6d) -> [5s,4p,2d]
$ S-TYPE FUNCTIONS
14 5 0
640100.000 0.00149750 -0.00048470 0.00019340 -0.00005940 0.00000000
95938.0000 0.00467900 -0.00151710 0.00060610 -0.00018620 0.00000000
21833.0000 0.01444180 -0.00476500 0.00190130 -0.00058420 0.00000000
6181.90000 0.04291150 -0.01423940 0.00572520 -0.00175940 0.00000000
2015.70000 0.11996620 -0.04272300 0.01714670 -0.00527750 0.00000000
727.100000 0.27656850 -0.10630340 0.04384390 -0.01351050 0.00000000
283.280000 0.41234520 -0.21797070 0.09146570 -0.02839580 0.00000000
115.910000 0.26924540 -0.16110290 0.07585030 -0.02370090 0.00000000
36.1240000 0.02920140 0.49694540 -0.32360720 0.10640980 0.00000000
15.5320000 -0.00684650 0.60971800 -0.53427630 0.18910070 0.00000000
4.78570000 0.00254470 0.07463730 0.56064210 -0.26107260 0.00000000
2.08170000 -0.00125230 -0.01404510 0.70389330 -0.49115570 0.00000000
0.420280000 0.00035010 0.00335940 0.03657380 0.72793740 0.00000000
0.160690000 -0.00014830 -0.00142190 -0.00920510 0.49451820 1.00000000
$ P-TYPE FUNCTIONS
11 4 0
4340.80000 0.00243990 -0.00098950 0.00025750 0.00000000
1028.90000 0.01446720 -0.00589890 0.00151430 0.00000000
332.020000 0.06570580 -0.02749750 0.00721740 0.00000000
125.160000 0.20667200 -0.08991660 0.02316790 0.00000000
51.5110000 0.40596570 -0.19048090 0.05135470 0.00000000
22.2810000 0.38918060 -0.16463540 0.03940260 0.00000000
9.34170000 0.10658450 0.24676020 -0.07323240 0.00000000
4.01320000 -0.00089110 0.58875090 -0.22441750 0.00000000
1.70020000 0.00237930 0.30875930 -0.04832590 0.00000000
0.471940000 -0.00054410 0.01735880 0.58442510 0.00000000
0.144210000 0.00016130 -0.00131410 0.54472570 1.00000000
$ D-TYPE FUNCTIONS
6 2 0
104.830000 0.02314560 0.00000000
30.2720000 0.13456430 0.00000000
10.6490000 0.36195940 0.00000000
3.86960000 0.49188180 0.00000000
1.32390000 0.26549550 0.00000000
0.409800000 0.00000000 1.00000000
a 36
$ KRYPTON (14s,11p,6d) -> [5s,4p,2d]
$ S-TYPE FUNCTIONS
14 5 0
681358.820 0.00154970 -0.00050390 0.00020290 -0.00006470 0.00000000
102126.480 0.00480540 -0.00156530 0.00063130 -0.00020140 0.00000000
23243.7100 0.01470030 -0.00487260 0.00196330 -0.00062670 0.00000000
6582.00730 0.04324090 -0.01442130 0.00585290 -0.00186790 0.00000000
2146.42860 0.11998660 -0.04293840 0.01740670 -0.00556780 0.00000000
774.337820 0.27575790 -0.10647830 0.04432490 -0.01418110 0.00000000
301.670200 0.41170810 -0.21817610 0.09252810 -0.02987530 0.00000000
123.411840 0.27031340 -0.16184610 0.07676530 -0.02486360 0.00000000
38.5675510 0.02970810 0.49480900 -0.32593520 0.11133400 0.00000000
16.6373790 -0.00704660 0.61013020 -0.54135620 0.20055520 0.00000000
5.19879500 0.00268300 0.07708570 0.55069090 -0.27126720 0.00000000
2.29481400 -0.00133940 -0.01465040 0.71501090 -0.51767380 0.00000000
0.485211000 0.00037850 0.00348270 0.03917760 0.73677840 0.00000000
0.186270000 -0.00015710 -0.00145260 -0.00928100 0.49980190 1.00000000
$ P-TYPE FUNCTIONS
11 4 0
4474.26990 0.00260410 -0.00107110 0.00029270 0.00000000
1060.57900 0.01529530 -0.00631990 0.00170610 0.00000000
342.208120 0.06896610 -0.02932250 0.00808020 0.00000000
128.998420 0.21466640 -0.09479170 0.02570880 0.00000000
53.0872220 0.41323120 -0.19782900 0.05603540 0.00000000
22.9594250 0.38063830 -0.15594300 0.03877750 0.00000000
9.50730000 0.09676600 0.28438250 -0.09093530 0.00000000
4.08305500 -0.00241860 0.59544000 -0.24427000 0.00000000
1.75044600 0.00259280 0.26679690 -0.02059850 0.00000000
0.529190000 -0.00065950 0.01235490 0.60376190 0.00000000
0.164369000 0.00020070 -0.00093320 0.51962770 1.00000000
$ D-TYPE FUNCTIONS
6 2 0
115.525320 0.02250460 0.00000000
33.4652460 0.13228170 0.00000000
11.8304590 0.36060940 0.00000000
4.33977100 0.49452140 0.00000000
1.50752400 0.26061690 0.00000000
0.503000000 0.00000000 1.00000000
|
