Br [Ar]4s(2)3d(10)4p(5) 21s18/16p11/11d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 35.0 Atomic Mass = 79.0 Parameter Alpha = 2.430545E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.66666667 0.0 2.0 3.0 0.0 0.0 2 0.33333333 0.0 1.0 4.0 0.0 0.0 ENERGIES Total Energy = -2.605022562899088E+03 Mass Energy = -2.604983420719360E+03 Kinetic Energy = 5.277289863291955E+03 Potential Energy = -5.277329005471684E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 3.3973258580E+07 o 5.0168680373E+06 o 1.0501934973E+06 o 2.6569971777E+05 o o 7.6850871010E+04 o o 2.4764918523E+04 o o o 8.7086462256E+03 o o o 3.2989600568E+03 o o o 1.3295899318E+03 o o o o o 5.6450689893E+02 o o o o o 2.5052137875E+02 o o o o o 1.1523955814E+02 o o o o o 5.4325943495E+01 o o o o o 2.6274445635E+01 o o o o o 1.2870659696E+01 o o o o o 6.2209465883E+00 o o o o o 2.9573501600E+00 o o o o o 1.3755337603E+00 o o o o o 5.7439019282E-01 o o o o o 2.3366850147E-01 o o o 8.9988958035E-02 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 3.3973258580E+07 1.0000000000E+00 1.0000000000E+00 2 5.0168680373E+06 1.0000000000E+00 1.0000000000E+00 3 1.0501934973E+06 1.0000000000E+00 1.0000000000E+00 4 2.6569971777E+05 1.0000000000E+00 1.0000000000E+00 5 7.6850871010E+04 1.0000000000E+00 1.0000000000E+00 6 2.4764918523E+04 1.0000000000E+00 1.0000000000E+00 7 8.7086462256E+03 1.0000000000E+00 1.0000000000E+00 8 3.2989600568E+03 1.0000000000E+00 1.0000000000E+00 9 1.3295899318E+03 1.0000000000E+00 1.0000000000E+00 10 5.6450689893E+02 1.0000000000E+00 1.0000000000E+00 11 2.5052137875E+02 1.0000000000E+00 1.0000000000E+00 12 1.1523955814E+02 1.0000000000E+00 1.0000000000E+00 13 5.4325943495E+01 1.0000000000E+00 1.0000000000E+00 14 2.6274445635E+01 1.0000000000E+00 1.0000000000E+00 15 1.2870659696E+01 1.0000000000E+00 1.0000000000E+00 16 6.2209465883E+00 1.0000000000E+00 1.0000000000E+00 17 2.9573501600E+00 1.0000000000E+00 1.0000000000E+00 18 1.3755337603E+00 1.0000000000E+00 1.0000000000E+00 19 5.7439019282E-01 1.0000000000E+00 1.0000000000E+00 20 2.3366850147E-01 1.0000000000E+00 1.0000000000E+00 21 8.9988958035E-02 1.0000000000E+00 1.0000000000E+00 P- 1 2.6569971777E+05 1.0000000000E+00 1.0000000000E+00 2 7.6850871010E+04 1.0000000000E+00 1.0000000000E+00 3 2.4764918523E+04 1.0000000000E+00 1.0000000000E+00 4 8.7086462256E+03 1.0000000000E+00 1.0000000000E+00 5 3.2989600568E+03 1.0000000000E+00 1.0000000000E+00 6 1.3295899318E+03 1.0000000000E+00 1.0000000000E+00 7 5.6450689893E+02 1.0000000000E+00 1.0000000000E+00 8 2.5052137875E+02 1.0000000000E+00 1.0000000000E+00 9 1.1523955814E+02 1.0000000000E+00 1.0000000000E+00 10 5.4325943495E+01 1.0000000000E+00 1.0000000000E+00 11 2.6274445635E+01 1.0000000000E+00 1.0000000000E+00 12 1.2870659696E+01 1.0000000000E+00 1.0000000000E+00 13 6.2209465883E+00 1.0000000000E+00 1.0000000000E+00 14 2.9573501600E+00 1.0000000000E+00 1.0000000000E+00 15 1.3755337603E+00 1.0000000000E+00 1.0000000000E+00 16 5.7439019282E-01 1.0000000000E+00 1.0000000000E+00 17 2.3366850147E-01 1.0000000000E+00 1.0000000000E+00 18 8.9988958035E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 2.4764918523E+04 1.0000000000E+00 1.0000000000E+00 2 8.7086462256E+03 1.0000000000E+00 1.0000000000E+00 3 3.2989600568E+03 1.0000000000E+00 1.0000000000E+00 4 1.3295899318E+03 1.0000000000E+00 1.0000000000E+00 5 5.6450689893E+02 1.0000000000E+00 1.0000000000E+00 6 2.5052137875E+02 1.0000000000E+00 1.0000000000E+00 7 1.1523955814E+02 1.0000000000E+00 1.0000000000E+00 8 5.4325943495E+01 1.0000000000E+00 1.0000000000E+00 9 2.6274445635E+01 1.0000000000E+00 1.0000000000E+00 10 1.2870659696E+01 1.0000000000E+00 1.0000000000E+00 11 6.2209465883E+00 1.0000000000E+00 1.0000000000E+00 12 2.9573501600E+00 1.0000000000E+00 1.0000000000E+00 13 1.3755337603E+00 1.0000000000E+00 1.0000000000E+00 14 5.7439019282E-01 1.0000000000E+00 1.0000000000E+00 15 2.3366850147E-01 1.0000000000E+00 1.0000000000E+00 16 8.9988958035E-02 1.0000000000E+00 1.0000000000E+00 D- 1 1.3295899318E+03 1.0000000000E+00 1.0000000000E+00 2 5.6450689893E+02 1.0000000000E+00 1.0000000000E+00 3 2.5052137875E+02 1.0000000000E+00 1.0000000000E+00 4 1.1523955814E+02 1.0000000000E+00 1.0000000000E+00 5 5.4325943495E+01 1.0000000000E+00 1.0000000000E+00 6 2.6274445635E+01 1.0000000000E+00 1.0000000000E+00 7 1.2870659696E+01 1.0000000000E+00 1.0000000000E+00 8 6.2209465883E+00 1.0000000000E+00 1.0000000000E+00 9 2.9573501600E+00 1.0000000000E+00 1.0000000000E+00 10 1.3755337603E+00 1.0000000000E+00 1.0000000000E+00 11 5.7439019282E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.3295899318E+03 1.0000000000E+00 1.0000000000E+00 2 5.6450689893E+02 1.0000000000E+00 1.0000000000E+00 3 2.5052137875E+02 1.0000000000E+00 1.0000000000E+00 4 1.1523955814E+02 1.0000000000E+00 1.0000000000E+00 5 5.4325943495E+01 1.0000000000E+00 1.0000000000E+00 6 2.6274445635E+01 1.0000000000E+00 1.0000000000E+00 7 1.2870659696E+01 1.0000000000E+00 1.0000000000E+00 8 6.2209465883E+00 1.0000000000E+00 1.0000000000E+00 9 2.9573501600E+00 1.0000000000E+00 1.0000000000E+00 10 1.3755337603E+00 1.0000000000E+00 1.0000000000E+00 11 5.7439019282E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -4.9852123E+02 -6.7124732E+01 -1.0199373E+01 -1.0208141E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.6031303E-05 -5.1817111E-06 -2.0667035E-06 6.3539482E-07 2 6.1439902E-05 -1.9906457E-05 -7.9410289E-06 2.4409240E-06 3 2.0999379E-04 -6.8243455E-05 -2.7239798E-05 8.3769493E-06 4 7.0092873E-04 -2.2862944E-04 -9.1272417E-05 2.8052959E-05 5 2.2991060E-03 -7.5283986E-04 -3.0083394E-04 9.2552773E-05 6 7.2850015E-03 -2.3995373E-03 -9.5898732E-04 2.9471439E-04 7 2.1823046E-02 -7.2678610E-03 -2.9111504E-03 8.9624054E-04 8 5.9977982E-02 -2.0499420E-02 -8.2306744E-03 2.5302435E-03 9 1.4466895E-01 -5.2394854E-02 -2.1226731E-02 6.5496704E-03 10 2.8002687E-01 -1.1526426E-01 -4.7430647E-02 1.4623771E-02 11 3.6387631E-01 -1.9331107E-01 -8.2748616E-02 2.5794765E-02 12 2.2701810E-01 -1.6579156E-01 -7.5016766E-02 2.3301623E-02 13 3.7453694E-02 1.6273825E-01 8.7220396E-02 -2.7441837E-02 14 1.8589714E-03 5.8115308E-01 4.2394757E-01 -1.4505361E-01 15 -6.6706887E-04 3.8719079E-01 3.9625827E-01 -1.3764946E-01 16 4.8646261E-04 4.9886192E-02 -3.1425146E-01 1.2400044E-01 17 -3.6078811E-04 4.1213701E-03 -7.5523140E-01 4.3626271E-01 18 1.7263497E-04 -6.2583955E-04 -2.6418426E-01 2.9336739E-01 19 -7.5955268E-05 3.9466808E-04 -1.1240425E-03 -5.1517456E-01 20 3.1704357E-05 -2.0534615E-04 -3.1239002E-03 -6.8433619E-01 21 -8.0635127E-06 4.6467371E-05 5.6247234E-04 -1.1538011E-01 *** Small-Component *** 22 5.0393487E-05 -1.6260931E-05 -6.4849734E-06 1.9941627E-06 23 1.8991223E-04 -6.1291951E-05 -2.4435177E-05 7.5085699E-06 24 5.1989051E-04 -1.6780486E-04 -6.6929866E-05 2.0584775E-05 25 1.2795237E-03 -4.1329077E-04 -1.6476809E-04 5.0622319E-05 26 2.8741391E-03 -9.2965500E-04 -3.7093745E-04 1.1411122E-04 27 5.9952174E-03 -1.9476780E-03 -7.7698498E-04 2.3869001E-04 28 1.1627508E-02 -3.8169108E-03 -1.5261404E-03 4.6975341E-04 29 2.0711323E-02 -6.9783515E-03 -2.7967398E-03 8.5947893E-04 30 3.2672065E-02 -1.1673200E-02 -4.7213463E-03 1.4564951E-03 31 4.1905799E-02 -1.7032863E-02 -6.9982825E-03 2.1571582E-03 32 3.6609073E-02 -1.9228654E-02 -8.2211124E-03 2.5622955E-03 33 1.5560866E-02 -1.1268186E-02 -5.0963479E-03 1.5829601E-03 34 1.7650845E-03 7.5402339E-03 4.0308099E-03 -1.2675116E-03 35 6.1184280E-05 1.8831826E-02 1.3716910E-02 -4.6923688E-03 36 -1.5605217E-05 8.7914693E-03 8.9876026E-03 -3.1219787E-03 37 7.9404549E-06 7.8726677E-04 -4.9511211E-03 1.9530331E-03 38 -4.0645875E-06 4.5000114E-05 -8.2087613E-03 4.7408229E-03 39 1.3438100E-06 -4.7252192E-06 -1.9586481E-03 2.1745832E-03 40 -3.8933516E-07 1.9266526E-06 -5.3570117E-06 -2.4674582E-03 41 1.0679993E-07 -6.4206540E-07 -9.5563885E-06 -2.0906061E-03 42 -1.7996569E-08 9.2211365E-08 1.0697989E-06 -2.1874127E-04 2P- 3P- 4P- -6.0195404E+01 -7.7277756E+00 -4.6976251E-01 ------------ ------------ ------------ *** Large-Component *** 1 6.7885864E-05 -2.7343405E-05 7.0960389E-06 2 8.7106844E-05 -3.5097199E-05 9.0905146E-06 3 2.9888044E-04 -1.2051236E-04 3.1332326E-05 4 7.3625584E-04 -2.9728194E-04 7.6878716E-05 5 2.3842380E-03 -9.6556518E-04 2.5163521E-04 6 7.8640984E-03 -3.2013428E-03 8.2823451E-04 7 2.6087634E-02 -1.0741351E-02 2.8051364E-03 8 7.7789915E-02 -3.2782613E-02 8.5216992E-03 9 1.9207386E-01 -8.4244940E-02 2.2187723E-02 10 3.4321335E-01 -1.5912710E-01 4.1837678E-02 11 3.6045021E-01 -1.6750362E-01 4.4853913E-02 12 1.6070383E-01 6.3101865E-02 -2.5903964E-02 13 1.9795489E-02 4.2046781E-01 -1.3429710E-01 14 1.5687310E-03 4.8064691E-01 -1.8621505E-01 15 1.4124583E-05 1.6660503E-01 -5.9054639E-04 16 8.0246151E-05 8.0621375E-03 4.0051051E-01 17 -4.9270365E-05 1.5425931E-03 5.2492986E-01 18 7.4593979E-06 4.9750982E-05 2.1887864E-01 *** Small-Component *** 19 1.2897447E-05 -5.2029836E-06 1.3588969E-06 20 3.1853199E-05 -1.2845884E-05 3.3030560E-06 21 9.7410835E-05 -3.9349983E-05 1.0291695E-05 22 2.7630250E-04 -1.1166481E-04 2.8783762E-05 23 7.6204232E-04 -3.0886595E-04 8.0640702E-05 24 1.9693911E-03 -8.0190311E-04 2.0732075E-04 25 4.6636809E-03 -1.9205777E-03 5.0172850E-04 26 9.6893849E-03 -4.0837673E-03 1.0614330E-03 27 1.6537970E-02 -7.2561347E-03 1.9112555E-03 28 2.0469839E-02 -9.4963541E-03 2.4968519E-03 29 1.4988450E-02 -6.9759889E-03 1.8685215E-03 30 4.6541832E-03 1.8523069E-03 -7.5880602E-04 31 3.6937872E-04 8.5587686E-03 -2.7329823E-03 32 2.5152596E-06 6.7459082E-03 -2.6130903E-03 33 -1.1502180E-05 1.5954928E-03 -6.2807209E-06 34 -7.0389625E-06 5.0448052E-05 2.4760423E-03 35 -2.8221697E-06 6.3101978E-06 2.0701040E-03 36 -3.0537352E-06 3.6963664E-07 5.3552807E-04 2P+ 3P+ 4P+ -5.8433489E+01 -7.4621997E+00 -4.4915699E-01 ------------ ------------ ------------ *** Large-Component *** 1 7.4452655E-05 -3.0115695E-05 7.8076297E-06 2 2.8232044E-04 -1.1421853E-04 2.9236198E-05 3 1.4397456E-03 -5.8423047E-04 1.5159648E-04 4 5.9788052E-03 -2.4362244E-03 6.2582126E-04 5 2.2432066E-02 -9.2439598E-03 2.3993674E-03 6 7.1395431E-02 -3.0091262E-02 7.7717690E-03 7 1.8353983E-01 -8.0496325E-02 2.1058736E-02 8 3.3851803E-01 -1.5696258E-01 4.1012110E-02 9 3.6771515E-01 -1.7351282E-01 4.6200499E-02 10 1.7152794E-01 4.6706828E-02 -2.0580463E-02 11 2.2631769E-02 4.0809939E-01 -1.2911995E-01 12 1.6792252E-03 4.8964245E-01 -1.8709862E-01 13 4.0831144E-05 1.8023210E-01 -1.5001994E-02 14 7.7307056E-05 9.7990385E-03 3.8440015E-01 15 -4.9136012E-05 1.6059235E-03 5.2798675E-01 16 6.7037228E-06 9.7039776E-05 2.3952558E-01 *** Small-Component *** 17 7.5391513E-05 -3.0446194E-05 7.9003688E-06 18 1.9213181E-04 -7.7579011E-05 1.9838988E-05 19 6.2644816E-04 -2.5374287E-04 6.5850183E-05 20 1.7105676E-03 -6.9573872E-04 1.7865201E-04 21 4.2559304E-03 -1.7508587E-03 4.5439231E-04 22 9.1256196E-03 -3.8401257E-03 9.9157068E-04 23 1.6005874E-02 -7.0103036E-03 1.8337024E-03 24 2.0333835E-02 -9.4174454E-03 2.4602919E-03 25 1.5385847E-02 -7.2543483E-03 1.9314908E-03 26 5.0269950E-03 1.3625278E-03 -6.0079159E-04 27 4.6099257E-04 8.3031220E-03 -2.6266748E-03 28 2.3657735E-05 6.8704084E-03 -2.6249150E-03 29 3.5099306E-07 1.7249232E-03 -1.4366644E-04 30 4.9529067E-07 6.0584853E-05 2.3768450E-03 31 -2.0105658E-07 6.3404808E-06 2.0823059E-03 32 1.8630967E-08 2.3544803E-07 5.8623332E-04 3D- -3.1794902E+00 ------------ *** Large-Component *** 1 1.2664461E-04 2 4.6084010E-04 3 2.4669882E-03 4 1.0628293E-02 5 3.7821298E-02 6 1.0559331E-01 7 2.2647319E-01 8 3.3777371E-01 9 3.3669693E-01 10 1.9471027E-01 11 4.3686439E-02 *** Small-Component *** 12 3.3538134E-05 13 9.8280719E-05 14 3.5767307E-04 15 1.0799996E-03 16 2.6643300E-03 17 5.2027277E-03 18 7.8263140E-03 19 8.1247600E-03 20 5.5859469E-03 21 2.2034293E-03 22 3.1887293E-04 3D+ -3.1367637E+00 ------------ *** Large-Component *** 1 9.0811234E-05 2 4.1383197E-04 3 2.2749772E-03 4 1.0200274E-02 5 3.6867564E-02 6 1.0396013E-01 7 2.2424627E-01 8 3.3653857E-01 9 3.3823582E-01 10 1.9798971E-01 11 4.5210081E-02 *** Small-Component *** 12 3.0394864E-05 13 9.2762010E-05 14 3.4260046E-04 15 1.0495867E-03 16 2.6136475E-03 17 5.1359886E-03 18 7.7616006E-03 19 8.1014929E-03 20 5.6149326E-03 21 2.2417504E-03 22 3.3078778E-04 RADIAL MOMENTS Sym Orb S+ 1 2.64405E+03 3.56639E+01 4.27299E-02 2.45906E-03 1.78290E-04 1.56221E-05 2 2.76247E+02 7.98417E+00 1.88676E-01 4.20478E-02 1.06922E-02 3.07235E-03 3 4.51643E+01 2.61177E+00 5.48264E-01 3.45345E-01 2.42408E-01 1.88311E-01 4 4.54274E+00 7.67477E-01 1.70943E+00 3.35423E+00 7.42739E+00 1.84889E+01 P- 1 8.91513E+01 7.91665E+00 1.62775E-01 3.25278E-02 7.73597E-03 2.14262E-03 2 1.41953E+01 2.48713E+00 5.55433E-01 3.60943E-01 2.65566E-01 2.19608E-01 3 1.16455E+00 6.30115E-01 2.07450E+00 5.04280E+00 1.41321E+01 4.53094E+01 P+ 1 8.01327E+01 7.66061E+00 1.66609E-01 3.39517E-02 8.21946E-03 2.31521E-03 2 1.28172E+01 2.42848E+00 5.65233E-01 3.73628E-01 2.79622E-01 2.35232E-01 3 1.05456E+00 6.15858E-01 2.11822E+00 5.25905E+00 1.50524E+01 4.92538E+01 D- 1 6.11245E+00 2.16424E+00 5.83850E-01 4.20105E-01 3.64914E-01 3.75964E-01 D+ 1 6.01094E+00 2.14828E+00 5.87807E-01 4.25725E-01 3.72185E-01 3.85900E-01