Mn [Ar]4s(2)3d(5)
21s16/14p11/11d
Nucleus Model : Gaussian Charge Distribution
Nuclear Charge = 25.0
Atomic Mass = 55.0
Parameter Alpha = 2.988137E+08
Speed of Light = 137.0359895
S+ P- P+ D- D+
Number of Closed Shells 4 2 2 0 0
Open Shells 0 0 0 1 1
Conf Weight Open Shell Occupation Numbers
1 0.02380952 0.0 0.0 0.0 4.0 1.0
2 0.23809524 0.0 0.0 0.0 3.0 2.0
3 0.47619048 0.0 0.0 0.0 2.0 3.0
4 0.23809524 0.0 0.0 0.0 1.0 4.0
5 0.02380952 0.0 0.0 0.0 0.0 5.0
ENERGIES
Total Energy = -1.157321425171726E+03
Mass Energy = -1.157314694891282E+03
Kinetic Energy = 2.330279088593660E+03
Potential Energy = -2.330285818874104E+03
SINGLE-FAMILY EXPONENT BASIS SET
Exponent S+ P- P+ D- D+
1.2014176173E+07 o
1.4851599223E+06 o
2.8812808227E+05 o o
7.1635349514E+04 o o
2.1039038088E+04 o o o
6.9698128302E+03 o o o
2.5327071396E+03 o o o
9.8998033064E+02 o o o
4.1035439239E+02 o o o o o
1.7845863727E+02 o o o o o
8.0755002136E+01 o o o o o
3.7299197104E+01 o o o o o
1.7556136994E+01 o o o o o
8.4460002883E+00 o o o o o
4.0024178362E+00 o o o o o
1.8662385347E+00 o o o o o
8.4295867573E-01 o o o o o
3.5430400981E-01 o o o o o
1.3486820198E-01 o o o
5.6234812511E-02 o
2.5131153230E-02 o
NORMALIZED BASIS SPINORS
Symmetry Exponent Param Coefficients
Species Large-Component Small-Component
S+ 1 1.2014176173E+07 1.0000000000E+00 1.0000000000E+00
2 1.4851599223E+06 1.0000000000E+00 1.0000000000E+00
3 2.8812808227E+05 1.0000000000E+00 1.0000000000E+00
4 7.1635349514E+04 1.0000000000E+00 1.0000000000E+00
5 2.1039038088E+04 1.0000000000E+00 1.0000000000E+00
6 6.9698128302E+03 1.0000000000E+00 1.0000000000E+00
7 2.5327071396E+03 1.0000000000E+00 1.0000000000E+00
8 9.8998033064E+02 1.0000000000E+00 1.0000000000E+00
9 4.1035439239E+02 1.0000000000E+00 1.0000000000E+00
10 1.7845863727E+02 1.0000000000E+00 1.0000000000E+00
11 8.0755002136E+01 1.0000000000E+00 1.0000000000E+00
12 3.7299197104E+01 1.0000000000E+00 1.0000000000E+00
13 1.7556136994E+01 1.0000000000E+00 1.0000000000E+00
14 8.4460002883E+00 1.0000000000E+00 1.0000000000E+00
15 4.0024178362E+00 1.0000000000E+00 1.0000000000E+00
16 1.8662385347E+00 1.0000000000E+00 1.0000000000E+00
17 8.4295867573E-01 1.0000000000E+00 1.0000000000E+00
18 3.5430400981E-01 1.0000000000E+00 1.0000000000E+00
19 1.3486820198E-01 1.0000000000E+00 1.0000000000E+00
20 5.6234812511E-02 1.0000000000E+00 1.0000000000E+00
21 2.5131153230E-02 1.0000000000E+00 1.0000000000E+00
P- 1 2.8812808227E+05 1.0000000000E+00 1.0000000000E+00
2 7.1635349514E+04 1.0000000000E+00 1.0000000000E+00
3 2.1039038088E+04 1.0000000000E+00 1.0000000000E+00
4 6.9698128302E+03 1.0000000000E+00 1.0000000000E+00
5 2.5327071396E+03 1.0000000000E+00 1.0000000000E+00
6 9.8998033064E+02 1.0000000000E+00 1.0000000000E+00
7 4.1035439239E+02 1.0000000000E+00 1.0000000000E+00
8 1.7845863727E+02 1.0000000000E+00 1.0000000000E+00
9 8.0755002136E+01 1.0000000000E+00 1.0000000000E+00
10 3.7299197104E+01 1.0000000000E+00 1.0000000000E+00
11 1.7556136994E+01 1.0000000000E+00 1.0000000000E+00
12 8.4460002883E+00 1.0000000000E+00 1.0000000000E+00
13 4.0024178362E+00 1.0000000000E+00 1.0000000000E+00
14 1.8662385347E+00 1.0000000000E+00 1.0000000000E+00
15 8.4295867573E-01 1.0000000000E+00 1.0000000000E+00
16 3.5430400981E-01 1.0000000000E+00 1.0000000000E+00
P+ 1 2.1039038088E+04 1.0000000000E+00 1.0000000000E+00
2 6.9698128302E+03 1.0000000000E+00 1.0000000000E+00
3 2.5327071396E+03 1.0000000000E+00 1.0000000000E+00
4 9.8998033064E+02 1.0000000000E+00 1.0000000000E+00
5 4.1035439239E+02 1.0000000000E+00 1.0000000000E+00
6 1.7845863727E+02 1.0000000000E+00 1.0000000000E+00
7 8.0755002136E+01 1.0000000000E+00 1.0000000000E+00
8 3.7299197104E+01 1.0000000000E+00 1.0000000000E+00
9 1.7556136994E+01 1.0000000000E+00 1.0000000000E+00
10 8.4460002883E+00 1.0000000000E+00 1.0000000000E+00
11 4.0024178362E+00 1.0000000000E+00 1.0000000000E+00
12 1.8662385347E+00 1.0000000000E+00 1.0000000000E+00
13 8.4295867573E-01 1.0000000000E+00 1.0000000000E+00
14 3.5430400981E-01 1.0000000000E+00 1.0000000000E+00
D- 1 4.1035439239E+02 1.0000000000E+00 1.0000000000E+00
2 1.7845863727E+02 1.0000000000E+00 1.0000000000E+00
3 8.0755002136E+01 1.0000000000E+00 1.0000000000E+00
4 3.7299197104E+01 1.0000000000E+00 1.0000000000E+00
5 1.7556136994E+01 1.0000000000E+00 1.0000000000E+00
6 8.4460002883E+00 1.0000000000E+00 1.0000000000E+00
7 4.0024178362E+00 1.0000000000E+00 1.0000000000E+00
8 1.8662385347E+00 1.0000000000E+00 1.0000000000E+00
9 8.4295867573E-01 1.0000000000E+00 1.0000000000E+00
10 3.5430400981E-01 1.0000000000E+00 1.0000000000E+00
11 1.3486820198E-01 1.0000000000E+00 1.0000000000E+00
D+ 1 4.1035439239E+02 1.0000000000E+00 1.0000000000E+00
2 1.7845863727E+02 1.0000000000E+00 1.0000000000E+00
3 8.0755002136E+01 1.0000000000E+00 1.0000000000E+00
4 3.7299197104E+01 1.0000000000E+00 1.0000000000E+00
5 1.7556136994E+01 1.0000000000E+00 1.0000000000E+00
6 8.4460002883E+00 1.0000000000E+00 1.0000000000E+00
7 4.0024178362E+00 1.0000000000E+00 1.0000000000E+00
8 1.8662385347E+00 1.0000000000E+00 1.0000000000E+00
9 8.4295867573E-01 1.0000000000E+00 1.0000000000E+00
10 3.5430400981E-01 1.0000000000E+00 1.0000000000E+00
11 1.3486820198E-01 1.0000000000E+00 1.0000000000E+00
SPINOR ENERGIES AND VECTORS
1S+ 2S+ 3S+ 4S+
-2.4263890E+02 -2.9585637E+01 -3.9167133E+00 -2.5435794E-01
------------ ------------ ------------ ------------
*** Large-Component ***
1 1.2910551E-05 -3.9545726E-06 -1.4594804E-06 3.2290794E-07
2 6.2214130E-05 -1.9095896E-05 -7.0487997E-06 1.5589826E-06
3 2.6446656E-04 -8.1341711E-05 -3.0035916E-05 6.6478830E-06
4 1.0366008E-03 -3.1949153E-04 -1.1798187E-04 2.6085619E-05
5 3.7439514E-03 -1.1575340E-03 -4.2771481E-04 9.4714638E-05
6 1.2382557E-02 -3.8550922E-03 -1.4251756E-03 3.1500306E-04
7 3.7107138E-02 -1.1750966E-02 -4.3546187E-03 9.6516430E-04
8 9.8232472E-02 -3.2390585E-02 -1.2054314E-02 2.6648796E-03
9 2.1628741E-01 -7.8071017E-02 -2.9389162E-02 6.5330756E-03
10 3.4895838E-01 -1.5294388E-01 -5.8931737E-02 1.3064331E-02
11 3.1912439E-01 -1.9836027E-01 -8.0232793E-02 1.8083235E-02
12 1.0635395E-01 -3.9092081E-02 -1.6545117E-02 3.4215115E-03
13 4.4509865E-03 4.0327032E-01 2.1444496E-01 -4.9047611E-02
14 1.6573986E-03 5.7231974E-01 4.6724380E-01 -1.1670628E-01
15 -7.4230285E-04 1.7671101E-01 1.1161433E-01 -2.1283037E-02
16 3.4016722E-04 4.8447835E-03 -6.1786490E-01 1.7802365E-01
17 -2.1175350E-04 3.0390271E-03 -5.8031863E-01 2.8706538E-01
18 9.2722300E-05 -6.9564214E-04 -8.0537748E-02 8.9211835E-02
19 -4.6871780E-05 3.8952685E-04 3.0606429E-03 -4.5387695E-01
20 2.4416754E-05 -1.9938177E-04 -1.1968820E-03 -5.9091291E-01
21 -7.5902551E-06 6.1799591E-05 3.0948149E-04 -1.4217910E-01
*** Small-Component ***
22 5.3940510E-05 -1.6493358E-05 -6.0860325E-06 1.3467672E-06
23 2.0001334E-04 -6.1163178E-05 -2.2566407E-05 4.9896888E-06
24 5.5987191E-04 -1.7125187E-04 -6.3197363E-05 1.3988947E-05
25 1.3616990E-03 -4.1686567E-04 -1.5381641E-04 3.4000409E-05
26 2.9966405E-03 -9.1965115E-04 -3.3953182E-04 7.5186546E-05
27 6.0818803E-03 -1.8791615E-03 -6.9408415E-04 1.5338349E-04
28 1.1384955E-02 -3.5786013E-03 -1.3250249E-03 2.9366304E-04
29 1.9223792E-02 -6.2942561E-03 -2.3405535E-03 5.1736258E-04
30 2.7555249E-02 -9.8818560E-03 -3.7172972E-03 8.2628060E-04
31 2.9496631E-02 -1.2851136E-02 -4.9486383E-03 1.0969416E-03
32 1.8202350E-02 -1.1255942E-02 -4.5509216E-03 1.0256576E-03
33 4.1278290E-03 -1.5223392E-03 -6.4547912E-04 1.3364861E-04
34 1.1855185E-04 1.0672976E-02 5.6710007E-03 -1.2969135E-03
35 3.0524693E-05 1.0516319E-02 8.5801745E-03 -2.1430092E-03
36 -9.3994761E-06 2.2357904E-03 1.4123509E-03 -2.6945483E-04
37 2.9311431E-06 4.1841130E-05 -5.3342526E-03 1.5368225E-03
38 -1.2228201E-06 1.7644183E-05 -3.3673987E-03 1.6656183E-03
39 3.4475614E-07 -2.6187690E-06 -3.0299625E-04 3.3560337E-04
40 -1.0632265E-07 9.0454123E-07 7.1090089E-06 -1.0533877E-03
41 3.5120389E-08 -2.9891502E-07 -1.7964946E-06 -8.8557019E-04
42 -7.0701394E-09 6.1919573E-08 3.1097300E-07 -1.4244293E-04
2P- 3P-
-2.5196463E+01 -2.5551038E+00
------------ ------------
*** Large-Component ***
1 1.6770196E-05 -6.0282292E-06
2 2.9380744E-05 -1.0550426E-05
3 9.3749854E-05 -3.3759581E-05
4 2.6810545E-04 -9.6244167E-05
5 9.5628411E-04 -3.4554813E-04
6 3.5364821E-03 -1.2750957E-03
7 1.2970159E-02 -4.7310379E-03
8 4.2457806E-02 -1.5640236E-02
9 1.1966073E-01 -4.5567279E-02
10 2.6134193E-01 -1.0312474E-01
11 3.8162253E-01 -1.6108182E-01
12 2.9239454E-01 -1.0118424E-01
13 7.6888670E-02 2.0026276E-01
14 3.1616295E-03 4.8421574E-01
15 1.0399782E-03 3.9068523E-01
16 -5.7025189E-05 8.9740361E-02
*** Small-Component ***
17 2.7721980E-06 -1.0023405E-06
18 8.7943975E-06 -3.1430863E-06
19 3.0276329E-05 -1.0952482E-05
20 9.5086112E-05 -3.4078966E-05
21 2.8664344E-04 -1.0370044E-04
22 7.9161665E-04 -2.8535220E-04
23 2.0182127E-03 -7.3628291E-04
24 4.5064440E-03 -1.6600187E-03
25 8.6681635E-03 -3.3011775E-03
26 1.2948421E-02 -5.1104902E-03
27 1.3006809E-02 -5.4920331E-03
28 6.9118884E-03 -2.3943033E-03
29 1.2431243E-03 3.2697399E-03
30 2.5648809E-05 5.3978091E-03
31 5.2181833E-06 2.9268838E-03
32 -5.2069172E-06 4.3629629E-04
2P+ 3P+
-2.4806260E+01 -2.5051395E+00
------------ ------------
*** Large-Component ***
1 2.6025040E-05 -9.4010248E-06
2 1.1884483E-04 -4.2579632E-05
3 6.4824527E-04 -2.3452114E-04
4 2.9025772E-03 -1.0460809E-03
5 1.1713908E-02 -4.2724827E-03
6 4.0106506E-02 -1.4768308E-02
7 1.1587405E-01 -4.4098355E-02
8 2.5738069E-01 -1.0149243E-01
9 3.8161980E-01 -1.6106795E-01
10 2.9802003E-01 -1.0595984E-01
11 8.0648050E-02 1.9199962E-01
12 3.4638752E-03 4.8129387E-01
13 1.0950737E-03 3.9739709E-01
14 -6.3796219E-05 9.4930148E-02
*** Small-Component ***
15 2.6168464E-05 -9.4503690E-06
16 7.4884615E-05 -2.6798461E-05
17 2.5360301E-04 -9.1684605E-05
18 7.2596942E-04 -2.6140763E-04
19 1.9086640E-03 -6.9564833E-04
20 4.3402949E-03 -1.5970580E-03
21 8.4687185E-03 -3.2209169E-03
22 1.2810335E-02 -5.0487559E-03
23 1.3044097E-02 -5.5029242E-03
24 7.0692552E-03 -2.5130325E-03
25 1.3170955E-03 3.1330282E-03
26 3.8641717E-05 5.3642505E-03
27 8.1985952E-06 2.9769069E-03
28 -3.0786403E-07 4.6103816E-04
3D-
-5.5125349E-01
------------
*** Large-Component ***
1 1.6594414E-04
2 6.4007575E-04
3 3.2229129E-03
4 1.3222610E-02
5 4.0842876E-02
6 1.0827432E-01
7 2.2373435E-01
8 3.1504184E-01
9 3.3438609E-01
10 2.4339834E-01
11 8.0398887E-02
*** Small-Component ***
12 2.9257636E-05
13 8.0781536E-05
14 2.7460047E-04
15 7.7485621E-04
16 1.6466848E-03
17 3.0335331E-03
18 4.3179359E-03
19 4.1534168E-03
20 2.9631367E-03
21 1.3984216E-03
22 2.8494410E-04
3D+
-5.4682707E-01
------------
*** Large-Component ***
1 1.4643570E-04
2 6.1651449E-04
3 3.1232281E-03
4 1.3012912E-02
5 4.0411491E-02
6 1.0747688E-01
7 2.2253386E-01
8 3.1421441E-01
9 3.3484289E-01
10 2.4516659E-01
11 8.1951944E-02
*** Small-Component ***
12 2.8096868E-05
13 7.8900540E-05
14 2.6959586E-04
15 7.6551051E-04
16 1.6327093E-03
17 3.0138795E-03
18 4.2970331E-03
19 4.1435336E-03
20 2.9677168E-03
21 1.4087569E-03
22 2.9053721E-04
RADIAL MOMENTS
Sym Orb <r**-2> <r**-1> <r** 1> <r** 2> <r** 3> <r** 4>
S+ 1 1.27228E+03 2.49336E+01 6.08598E-02 4.98159E-03 5.13633E-04 6.40490E-05
2 1.21141E+02 5.35737E+00 2.77485E-01 9.09519E-02 3.40897E-02 1.44717E-02
3 1.71606E+01 1.65133E+00 8.50795E-01 8.33974E-01 9.16771E-01 1.12309E+00
4 9.37917E-01 3.85474E-01 3.31552E+00 1.27977E+01 5.66307E+01 2.84764E+02
P- 1 3.88977E+01 5.27077E+00 2.44412E-01 7.34663E-02 2.63295E-02 1.10055E-02
2 5.17582E+00 1.51649E+00 9.02342E-01 9.58452E-01 1.16552E+00 1.61135E+00
P+ 1 3.69328E+01 5.18607E+00 2.47276E-01 7.50657E-02 2.71472E-02 1.14456E-02
2 4.92738E+00 1.49836E+00 9.10848E-01 9.76539E-01 1.19874E+00 1.67306E+00
D- 1 1.80844E+00 1.14801E+00 1.16226E+00 1.75688E+00 3.36248E+00 7.92129E+00
D+ 1 1.79226E+00 1.14310E+00 1.16741E+00 1.77283E+00 3.40890E+00 8.06708E+00