Kr [Ar]4s(2)3d(10)4p(6) 21s18/16p11/11d Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 36.0 Atomic Mass = 84.0 Nuclear Radius = 1.032273E-04 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -2.788859621772720E+03 Mass Energy = -2.788813107772396E+03 Kinetic Energy = 5.653820737987554E+03 Potential Energy = -5.653867251987878E+03 VIRIAL -[+(CORR )]/ = 1.00000001526044 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 3.4313719397E+07 o 5.2500151732E+06 o 1.1225926666E+06 o 2.8700185480E+05 o o 8.3394291006E+04 o o 2.6931676866E+04 o o o 9.4801834434E+03 o o o 3.5926497353E+03 o o o 1.4480747943E+03 o o o o o 6.1480983750E+02 o o o o o 2.7286770041E+02 o o o o o 1.2560822016E+02 o o o o o 5.9272076949E+01 o o o o o 2.8704059447E+01 o o o o o 1.4098096616E+01 o o o o o 6.8437018958E+00 o o o o o 3.2793373125E+00 o o o o o 1.5435786874E+00 o o o o o 6.5260044537E-01 o o o o o 2.6735679791E-01 o o o 1.0352857213E-01 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 3.4313719397E+07 1.0000000000E+00 1.0000000000E+00 2 5.2500151732E+06 1.0000000000E+00 1.0000000000E+00 3 1.1225926666E+06 1.0000000000E+00 1.0000000000E+00 4 2.8700185480E+05 1.0000000000E+00 1.0000000000E+00 5 8.3394291006E+04 1.0000000000E+00 1.0000000000E+00 6 2.6931676866E+04 1.0000000000E+00 1.0000000000E+00 7 9.4801834434E+03 1.0000000000E+00 1.0000000000E+00 8 3.5926497353E+03 1.0000000000E+00 1.0000000000E+00 9 1.4480747943E+03 1.0000000000E+00 1.0000000000E+00 10 6.1480983750E+02 1.0000000000E+00 1.0000000000E+00 11 2.7286770041E+02 1.0000000000E+00 1.0000000000E+00 12 1.2560822016E+02 1.0000000000E+00 1.0000000000E+00 13 5.9272076949E+01 1.0000000000E+00 1.0000000000E+00 14 2.8704059447E+01 1.0000000000E+00 1.0000000000E+00 15 1.4098096616E+01 1.0000000000E+00 1.0000000000E+00 16 6.8437018958E+00 1.0000000000E+00 1.0000000000E+00 17 3.2793373125E+00 1.0000000000E+00 1.0000000000E+00 18 1.5435786874E+00 1.0000000000E+00 1.0000000000E+00 19 6.5260044537E-01 1.0000000000E+00 1.0000000000E+00 20 2.6735679791E-01 1.0000000000E+00 1.0000000000E+00 21 1.0352857213E-01 1.0000000000E+00 1.0000000000E+00 P- 1 2.8700185480E+05 1.0000000000E+00 1.0000000000E+00 2 8.3394291006E+04 1.0000000000E+00 1.0000000000E+00 3 2.6931676866E+04 1.0000000000E+00 1.0000000000E+00 4 9.4801834434E+03 1.0000000000E+00 1.0000000000E+00 5 3.5926497353E+03 1.0000000000E+00 1.0000000000E+00 6 1.4480747943E+03 1.0000000000E+00 1.0000000000E+00 7 6.1480983750E+02 1.0000000000E+00 1.0000000000E+00 8 2.7286770041E+02 1.0000000000E+00 1.0000000000E+00 9 1.2560822016E+02 1.0000000000E+00 1.0000000000E+00 10 5.9272076949E+01 1.0000000000E+00 1.0000000000E+00 11 2.8704059447E+01 1.0000000000E+00 1.0000000000E+00 12 1.4098096616E+01 1.0000000000E+00 1.0000000000E+00 13 6.8437018958E+00 1.0000000000E+00 1.0000000000E+00 14 3.2793373125E+00 1.0000000000E+00 1.0000000000E+00 15 1.5435786874E+00 1.0000000000E+00 1.0000000000E+00 16 6.5260044537E-01 1.0000000000E+00 1.0000000000E+00 17 2.6735679791E-01 1.0000000000E+00 1.0000000000E+00 18 1.0352857213E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.6931676866E+04 1.0000000000E+00 1.0000000000E+00 2 9.4801834434E+03 1.0000000000E+00 1.0000000000E+00 3 3.5926497353E+03 1.0000000000E+00 1.0000000000E+00 4 1.4480747943E+03 1.0000000000E+00 1.0000000000E+00 5 6.1480983750E+02 1.0000000000E+00 1.0000000000E+00 6 2.7286770041E+02 1.0000000000E+00 1.0000000000E+00 7 1.2560822016E+02 1.0000000000E+00 1.0000000000E+00 8 5.9272076949E+01 1.0000000000E+00 1.0000000000E+00 9 2.8704059447E+01 1.0000000000E+00 1.0000000000E+00 10 1.4098096616E+01 1.0000000000E+00 1.0000000000E+00 11 6.8437018958E+00 1.0000000000E+00 1.0000000000E+00 12 3.2793373125E+00 1.0000000000E+00 1.0000000000E+00 13 1.5435786874E+00 1.0000000000E+00 1.0000000000E+00 14 6.5260044537E-01 1.0000000000E+00 1.0000000000E+00 15 2.6735679791E-01 1.0000000000E+00 1.0000000000E+00 16 1.0352857213E-01 1.0000000000E+00 1.0000000000E+00 D- 1 1.4480747943E+03 1.0000000000E+00 1.0000000000E+00 2 6.1480983750E+02 1.0000000000E+00 1.0000000000E+00 3 2.7286770041E+02 1.0000000000E+00 1.0000000000E+00 4 1.2560822016E+02 1.0000000000E+00 1.0000000000E+00 5 5.9272076949E+01 1.0000000000E+00 1.0000000000E+00 6 2.8704059447E+01 1.0000000000E+00 1.0000000000E+00 7 1.4098096616E+01 1.0000000000E+00 1.0000000000E+00 8 6.8437018958E+00 1.0000000000E+00 1.0000000000E+00 9 3.2793373125E+00 1.0000000000E+00 1.0000000000E+00 10 1.5435786874E+00 1.0000000000E+00 1.0000000000E+00 11 6.5260044537E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.4480747943E+03 1.0000000000E+00 1.0000000000E+00 2 6.1480983750E+02 1.0000000000E+00 1.0000000000E+00 3 2.7286770041E+02 1.0000000000E+00 1.0000000000E+00 4 1.2560822016E+02 1.0000000000E+00 1.0000000000E+00 5 5.9272076949E+01 1.0000000000E+00 1.0000000000E+00 6 2.8704059447E+01 1.0000000000E+00 1.0000000000E+00 7 1.4098096616E+01 1.0000000000E+00 1.0000000000E+00 8 6.8437018958E+00 1.0000000000E+00 1.0000000000E+00 9 3.2793373125E+00 1.0000000000E+00 1.0000000000E+00 10 1.5435786874E+00 1.0000000000E+00 1.0000000000E+00 11 6.5260044537E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -5.2968449E+02 -7.2079538E+01 -1.1224237E+01 -1.1875834E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.7335590E-05 -5.6280918E-06 -2.2662207E-06 7.2367434E-07 2 6.4240933E-05 -2.0907145E-05 -8.4201476E-06 2.6882483E-06 3 2.1512344E-04 -7.0226852E-05 -2.8300081E-05 9.0395766E-06 4 7.0568811E-04 -2.3125915E-04 -9.3210962E-05 2.9756530E-05 5 2.2842420E-03 -7.5159101E-04 -3.0322432E-04 9.6897079E-05 6 7.1657528E-03 -2.3719342E-03 -9.5713310E-04 3.0552027E-04 7 2.1331539E-02 -7.1382419E-03 -2.8867490E-03 9.2312680E-04 8 5.8455242E-02 -2.0063301E-02 -8.1332379E-03 2.5969909E-03 9 1.4112112E-01 -5.1245414E-02 -2.0956705E-02 6.7168235E-03 10 2.7489262E-01 -1.1306571E-01 -4.6954466E-02 1.5037154E-02 11 3.6304099E-01 -1.9147800E-01 -8.2649738E-02 2.6763949E-02 12 2.3430759E-01 -1.7049727E-01 -7.7787295E-02 2.5108957E-02 13 4.1572013E-02 1.4679105E-01 7.9416879E-02 -2.5908980E-02 14 1.8114038E-03 5.7373101E-01 4.1845531E-01 -1.4890912E-01 15 -5.4292176E-04 4.0195395E-01 4.1404081E-01 -1.5002279E-01 16 4.2666613E-04 5.6270961E-02 -2.8868141E-01 1.1768706E-01 17 -3.3625225E-04 4.1390278E-03 -7.6396976E-01 4.6222020E-01 18 1.6211328E-04 -5.6868053E-04 -2.7860382E-01 3.0986359E-01 19 -7.0741193E-05 3.5579391E-04 -3.2246283E-03 -5.3347609E-01 20 2.9605774E-05 -2.0183647E-04 -3.0913827E-03 -6.8425566E-01 21 -7.3994023E-06 4.3118737E-05 4.9078891E-04 -1.1208047E-01 *** Small-Component *** 22 5.2315217E-05 -1.6955064E-05 -6.8264480E-06 2.1803669E-06 23 1.9567787E-04 -6.3430703E-05 -2.5529878E-05 8.1480642E-06 24 5.2985039E-04 -1.7177051E-04 -6.9166224E-05 2.2095431E-05 25 1.3000010E-03 -4.2175532E-04 -1.6975367E-04 5.4169226E-05 26 2.9146265E-03 -9.4687015E-04 -3.8141299E-04 1.2187227E-04 27 6.0718781E-03 -1.9810826E-03 -7.9788548E-04 2.5458184E-04 28 1.1770139E-02 -3.8793214E-03 -1.5658471E-03 5.0062172E-04 29 2.0980228E-02 -7.0930132E-03 -2.8697609E-03 9.1599974E-04 30 3.3197502E-02 -1.1882601E-02 -4.8507654E-03 1.5543503E-03 31 4.2904526E-02 -1.7411971E-02 -7.2191510E-03 2.3112874E-03 32 3.8123527E-02 -1.9865259E-02 -8.5635271E-03 2.7725628E-03 33 1.6776190E-02 -1.2095783E-02 -5.5156610E-03 1.7803017E-03 34 2.0478990E-03 7.0967125E-03 3.8284168E-03 -1.2481709E-03 35 6.2399941E-05 1.9430906E-02 1.4148982E-02 -5.0339386E-03 36 -1.3397095E-05 9.5527320E-03 9.8283181E-03 -3.5610321E-03 37 7.3580509E-06 9.3152949E-04 -4.7698507E-03 1.9437845E-03 38 -4.0140958E-06 4.7612781E-05 -8.7441499E-03 5.2891806E-03 39 1.3490191E-06 -4.5676220E-06 -2.1881524E-03 2.4331521E-03 40 -3.9169470E-07 1.8595280E-06 -1.6432913E-05 -2.7235198E-03 41 1.0862878E-07 -6.7696426E-07 -1.0117329E-05 -2.2359795E-03 42 -1.8280281E-08 9.2510717E-08 1.0020509E-06 -2.2791186E-04 2P- 3P- 4P- -6.4874524E+01 -8.6196682E+00 -5.4135507E-01 ------------ ------------ ------------ *** Large-Component *** 1 7.1734829E-05 -2.9277622E-05 7.9875258E-06 2 9.0437505E-05 -3.6924048E-05 1.0054575E-05 3 3.0962367E-04 -1.2650134E-04 3.4573847E-05 4 7.4644323E-04 -3.0541367E-04 8.3037698E-05 5 2.3781434E-03 -9.7590075E-04 2.6737894E-04 6 7.7237151E-03 -3.1861189E-03 8.6657976E-04 7 2.5456607E-02 -1.0619465E-02 2.9161017E-03 8 7.5757161E-02 -3.2337088E-02 8.8381486E-03 9 1.8779420E-01 -8.3406840E-02 2.3105831E-02 10 3.3907235E-01 -1.5918163E-01 4.4030261E-02 11 3.6284515E-01 -1.7160704E-01 4.8395809E-02 12 1.6729728E-01 5.3762497E-02 -2.4743363E-02 13 2.1825155E-02 4.1621275E-01 -1.4119491E-01 14 1.5676199E-03 4.8576673E-01 -2.0108391E-01 15 2.8176962E-05 1.7015415E-01 3.8751259E-03 16 7.8098269E-05 8.5538676E-03 4.1905002E-01 17 -3.7376091E-05 8.3279477E-04 5.1937362E-01 18 1.0285143E-05 -1.4040622E-04 2.0506684E-01 *** Small-Component *** 19 1.3682462E-05 -5.5929817E-06 1.5355648E-06 20 3.3157172E-05 -1.3551040E-05 3.6629824E-06 21 1.0047834E-04 -4.1130785E-05 1.1310312E-05 22 2.8216180E-04 -1.1556674E-04 3.1314531E-05 23 7.7393050E-04 -3.1788142E-04 8.7266064E-05 24 1.9926328E-03 -8.2222628E-04 2.2346564E-04 25 4.7179458E-03 -1.9685430E-03 5.4075802E-04 26 9.8177070E-03 -4.1911796E-03 1.1453544E-03 27 1.6856098E-02 -7.4891230E-03 2.0749146E-03 28 2.1108601E-02 -9.9159842E-03 2.7428843E-03 29 1.5764306E-02 -7.4677002E-03 2.1066167E-03 30 5.0697555E-03 1.6530500E-03 -7.5868252E-04 31 4.2851862E-04 8.8862003E-03 -3.0136633E-03 32 1.3346395E-06 7.1794556E-03 -2.9713760E-03 33 -1.2762747E-05 1.7262151E-03 3.8499801E-05 34 -8.1316544E-06 5.7053627E-05 2.7613487E-03 35 -3.1522632E-06 3.7684625E-06 2.1908452E-03 36 -3.5576978E-06 -8.3185742E-08 5.3811484E-04 2P+ 3P+ 4P+ -6.2878956E+01 -8.3125729E+00 -5.1421475E-01 ------------ ------------ ------------ *** Large-Component *** 1 7.2734272E-05 -2.9826868E-05 8.1199430E-06 2 2.7285739E-04 -1.1192724E-04 3.0072517E-05 3 1.3892188E-03 -5.7150596E-04 1.5573206E-04 4 5.7578485E-03 -2.3785941E-03 6.4143813E-04 5 2.1639373E-02 -9.0383765E-03 2.4636890E-03 6 6.9071094E-02 -2.9498068E-02 7.9994033E-03 7 1.7876878E-01 -7.9421084E-02 2.1825918E-02 8 3.3383904E-01 -1.5679187E-01 4.3041417E-02 9 3.7015158E-01 -1.7777788E-01 4.9790059E-02 10 1.7891775E-01 3.6386224E-02 -1.8807468E-02 11 2.5075456E-02 4.0273815E-01 -1.3512510E-01 12 1.6894949E-03 4.9509398E-01 -2.0185329E-01 13 6.0460231E-05 1.8467064E-01 -1.2442330E-02 14 7.2682116E-05 1.0479546E-02 4.0170446E-01 15 -3.5903338E-05 8.3990707E-04 5.2362615E-01 16 9.8189876E-06 -1.3300854E-04 2.2704989E-01 *** Small-Component *** 17 7.5633209E-05 -3.0962526E-05 8.4373608E-06 18 1.9221114E-04 -7.8682338E-05 2.1118175E-05 19 6.2734654E-04 -2.5758085E-04 7.0199638E-05 20 1.7139283E-03 -7.0664272E-04 1.9047684E-04 21 4.2769595E-03 -1.7831805E-03 4.8598671E-04 22 9.2053660E-03 -3.9246460E-03 1.0640213E-03 23 1.6268998E-02 -7.2172379E-03 1.9830565E-03 24 2.0942527E-02 -9.8237230E-03 2.6963001E-03 25 1.6187988E-02 -7.7681232E-03 2.1754823E-03 26 5.4883159E-03 1.1094562E-03 -5.7423300E-04 27 5.3578108E-04 8.5941107E-03 -2.8829891E-03 28 2.5075262E-05 7.3153564E-03 -2.9820715E-03 29 5.6609433E-07 1.8722951E-03 -1.2627378E-04 30 4.9940124E-07 6.9063698E-05 2.6475491E-03 31 -1.5998511E-07 3.5513674E-06 2.2089645E-03 32 2.8370292E-08 -3.5157259E-07 5.9604096E-04 3D- -3.7774360E+00 ------------ *** Large-Component *** 1 1.2776907E-04 2 4.5760659E-04 3 2.4491559E-03 4 1.0538311E-02 5 3.7724361E-02 6 1.0579802E-01 7 2.2774400E-01 8 3.4056947E-01 9 3.3615307E-01 10 1.8737097E-01 11 4.0183229E-02 *** Small-Component *** 12 3.4602039E-05 13 1.0122237E-04 14 3.6894401E-04 15 1.1160232E-03 16 2.7732976E-03 17 5.4463298E-03 18 8.2352773E-03 19 8.5914821E-03 20 5.8722921E-03 21 2.2460235E-03 22 3.1245871E-04 3D+ -3.7265828E+00 ------------ *** Large-Component *** 1 8.9517097E-05 2 4.0757965E-04 3 2.2449789E-03 4 1.0084405E-02 5 3.6711264E-02 6 1.0407474E-01 7 2.2542435E-01 8 3.3935268E-01 9 3.3788216E-01 10 1.9070256E-01 11 4.1600725E-02 *** Small-Component *** 12 3.1149461E-05 13 9.5164687E-05 14 3.5240901E-04 15 1.0826428E-03 16 2.7175257E-03 17 5.3732477E-03 18 8.1654157E-03 19 8.5681978E-03 20 5.9065385E-03 21 2.2873678E-03 22 3.2444430E-04 RADIAL MOMENTS Sym Orb S+ 1 2.81594E+03 3.67689E+01 4.14703E-02 2.31677E-03 1.63076E-04 1.38719E-05 2 2.96384E+02 8.25631E+00 1.82700E-01 3.94283E-02 9.70731E-03 2.70000E-03 3 4.93255E+01 2.72221E+00 5.27074E-01 3.18973E-01 2.14884E-01 1.60029E-01 4 5.32840E+00 8.22971E-01 1.60087E+00 2.93719E+00 6.06760E+00 1.40604E+01 P- 1 9.56428E+01 8.19030E+00 1.57384E-01 3.04071E-02 6.99049E-03 1.87113E-03 2 1.55598E+01 2.60127E+00 5.31406E-01 3.29934E-01 2.31397E-01 1.81877E-01 3 1.39004E+00 6.84871E-01 1.91460E+00 4.28831E+00 1.10542E+01 3.25738E+01 P+ 1 8.53946E+01 7.90942E+00 1.61316E-01 3.18191E-02 7.45401E-03 2.03104E-03 2 1.39629E+01 2.53678E+00 5.41182E-01 3.42005E-01 2.44124E-01 1.95286E-01 3 1.24831E+00 6.68111E-01 1.95805E+00 4.48732E+00 1.18380E+01 3.56828E+01 D- 1 6.76951E+00 2.28320E+00 5.50480E-01 3.71462E-01 3.01092E-01 2.88226E-01 D+ 1 6.65253E+00 2.26585E+00 5.54263E-01 3.76468E-01 3.07104E-01 2.95829E-01