P [Ne]3s(2)3p(3) 16s13/12p Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 15.0 Atomic Mass = 31.0 Parameter Alpha = 4.111755E+08 Speed of Light = 137.0359895 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.20000000 0.0 2.0 1.0 2 0.60000000 0.0 1.0 2.0 3 0.20000000 0.0 0.0 3.0 ENERGIES Total Energy = -3.414940019580982E+02 Mass Energy = -3.414934709669815E+02 Kinetic Energy = 6.846886220699826E+02 Potential Energy = -6.846891530610992E+02 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ 7.6889547935E+05 o 1.0022210661E+05 o 2.0903962991E+04 o 5.5559995617E+03 o o 1.7182065165E+03 o o o 5.9195551397E+02 o o o 2.2179032481E+02 o o o 8.8648752540E+01 o o o 3.7263141577E+01 o o o 1.6112459636E+01 o o o 7.0348504682E+00 o o o 3.0963089336E+00 o o o 1.3721253162E+00 o o o 5.0651280271E-01 o o o 1.9757985581E-01 o o o 7.3427810964E-02 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 7.6889547935E+05 1.0000000000E+00 1.0000000000E+00 2 1.0022210661E+05 1.0000000000E+00 1.0000000000E+00 3 2.0903962991E+04 1.0000000000E+00 1.0000000000E+00 4 5.5559995617E+03 1.0000000000E+00 1.0000000000E+00 5 1.7182065165E+03 1.0000000000E+00 1.0000000000E+00 6 5.9195551397E+02 1.0000000000E+00 1.0000000000E+00 7 2.2179032481E+02 1.0000000000E+00 1.0000000000E+00 8 8.8648752540E+01 1.0000000000E+00 1.0000000000E+00 9 3.7263141577E+01 1.0000000000E+00 1.0000000000E+00 10 1.6112459636E+01 1.0000000000E+00 1.0000000000E+00 11 7.0348504682E+00 1.0000000000E+00 1.0000000000E+00 12 3.0963089336E+00 1.0000000000E+00 1.0000000000E+00 13 1.3721253162E+00 1.0000000000E+00 1.0000000000E+00 14 5.0651280271E-01 1.0000000000E+00 1.0000000000E+00 15 1.9757985581E-01 1.0000000000E+00 1.0000000000E+00 16 7.3427810964E-02 1.0000000000E+00 1.0000000000E+00 P- 1 5.5559995617E+03 1.0000000000E+00 1.0000000000E+00 2 1.7182065165E+03 1.0000000000E+00 1.0000000000E+00 3 5.9195551397E+02 1.0000000000E+00 1.0000000000E+00 4 2.2179032481E+02 1.0000000000E+00 1.0000000000E+00 5 8.8648752540E+01 1.0000000000E+00 1.0000000000E+00 6 3.7263141577E+01 1.0000000000E+00 1.0000000000E+00 7 1.6112459636E+01 1.0000000000E+00 1.0000000000E+00 8 7.0348504682E+00 1.0000000000E+00 1.0000000000E+00 9 3.0963089336E+00 1.0000000000E+00 1.0000000000E+00 10 1.3721253162E+00 1.0000000000E+00 1.0000000000E+00 11 5.0651280271E-01 1.0000000000E+00 1.0000000000E+00 12 1.9757985581E-01 1.0000000000E+00 1.0000000000E+00 13 7.3427810964E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 1.7182065165E+03 1.0000000000E+00 1.0000000000E+00 2 5.9195551397E+02 1.0000000000E+00 1.0000000000E+00 3 2.2179032481E+02 1.0000000000E+00 1.0000000000E+00 4 8.8648752540E+01 1.0000000000E+00 1.0000000000E+00 5 3.7263141577E+01 1.0000000000E+00 1.0000000000E+00 6 1.6112459636E+01 1.0000000000E+00 1.0000000000E+00 7 7.0348504682E+00 1.0000000000E+00 1.0000000000E+00 8 3.0963089336E+00 1.0000000000E+00 1.0000000000E+00 9 1.3721253162E+00 1.0000000000E+00 1.0000000000E+00 10 5.0651280271E-01 1.0000000000E+00 1.0000000000E+00 11 1.9757985581E-01 1.0000000000E+00 1.0000000000E+00 12 7.3427810964E-02 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -8.0229780E+01 -7.5661900E+00 -7.0923786E-01 ------------ ------------ ------------ *** Large-Component *** 1 3.3408549E-05 -9.1335087E-06 -2.5187638E-06 2 2.2972820E-04 -6.2828843E-05 -1.7325733E-05 3 1.1928622E-03 -3.2685755E-04 -9.0159893E-05 4 5.1291429E-03 -1.4083919E-03 -3.8849578E-04 5 1.9024152E-02 -5.2792046E-03 -1.4578771E-03 6 6.0773204E-02 -1.7259152E-02 -4.7745079E-03 7 1.6084956E-01 -4.8661536E-02 -1.3541159E-02 8 3.2100101E-01 -1.1157769E-01 -3.1422445E-02 9 3.8712793E-01 -1.8486750E-01 -5.3699705E-02 10 1.8135108E-01 -1.2046805E-01 -3.6440194E-02 11 1.3032444E-02 2.3676598E-01 7.8886385E-02 12 3.0317787E-03 5.9485670E-01 2.6386032E-01 13 -9.1877019E-04 3.2504257E-01 2.8855382E-01 14 4.6976997E-04 1.4222442E-02 -3.4445898E-01 15 -2.3186166E-04 8.8832038E-04 -7.2466074E-01 16 6.1116766E-05 -1.1719196E-04 -1.7038906E-01 *** Small-Component *** 17 1.1337129E-04 -3.0939008E-05 -8.5308760E-06 18 3.7895848E-04 -1.0338135E-04 -2.8502114E-05 19 9.9698798E-04 -2.7246178E-04 -7.5138612E-05 20 2.3148232E-03 -6.3387128E-04 -1.7480724E-04 21 4.8816582E-03 -1.3510881E-03 -3.7302538E-04 22 9.2584808E-03 -2.6227409E-03 -7.2538882E-04 23 1.5088194E-02 -4.5542241E-03 -1.2670732E-03 24 1.9094392E-02 -6.6231928E-03 -1.8649033E-03 25 1.4952572E-02 -7.1269084E-03 -2.0699213E-03 26 4.6089431E-03 -3.0576329E-03 -9.2490292E-04 27 2.1879991E-04 3.9672750E-03 1.3215527E-03 28 3.3797228E-05 6.6154002E-03 2.9338916E-03 29 -6.8311013E-06 2.4066271E-03 2.1361331E-03 30 2.1232270E-06 6.3973700E-05 -1.5492361E-03 31 -6.5536390E-07 2.4986920E-06 -2.0356674E-03 32 1.0570845E-07 -2.0168347E-07 -2.9179142E-04 2P- 3P- -5.4409803E+00 -3.5132550E-01 ------------ ------------ *** Large-Component *** 1 7.3086140E-05 1.7497822E-05 2 2.2857277E-04 5.2581836E-05 3 1.2319756E-03 2.9771856E-04 4 5.4787548E-03 1.2749994E-03 5 2.1539159E-02 5.2245511E-03 6 7.1019392E-02 1.6938390E-02 7 1.8652289E-01 4.7058947E-02 8 3.4181487E-01 8.4952533E-02 9 3.8335306E-01 1.1092717E-01 10 1.8871758E-01 5.8693341E-03 11 1.8470164E-02 -3.2879605E-01 12 -8.0600163E-04 -5.2653801E-01 13 7.0180479E-04 -2.8436452E-01 *** Small-Component *** 14 2.0871376E-05 5.0721535E-06 15 6.5311873E-05 1.4952867E-05 16 2.2112959E-04 5.3556371E-05 17 6.4576989E-04 1.5019580E-04 18 1.6311087E-03 3.9573193E-04 19 3.5180744E-03 8.3901481E-04 20 6.0928346E-03 1.5373190E-03 21 7.3882395E-03 1.8363019E-03 22 5.4991008E-03 1.5914695E-03 23 1.8011799E-03 5.5752331E-05 24 1.0562755E-04 -1.9093131E-03 25 -3.4022289E-06 -1.9095576E-03 26 9.8638874E-07 -6.2873750E-04 2P+ 3P+ -5.4056631E+00 -3.4925556E-01 ------------ ------------ *** Large-Component *** 1 2.3428464E-04 5.4327841E-05 2 1.0297930E-03 2.4947403E-04 3 5.2791758E-03 1.2289515E-03 4 2.0896909E-02 5.0708306E-03 5 7.0047420E-02 1.6712240E-02 6 1.8491594E-01 4.6653524E-02 7 3.4085331E-01 8.4757046E-02 8 3.8431814E-01 1.1115944E-01 9 1.9105074E-01 7.6990207E-03 10 1.9009588E-02 -3.2631420E-01 11 -8.5150936E-04 -5.2655591E-01 12 7.2564196E-04 -2.8765303E-01 *** Small-Component *** 13 7.7032578E-05 1.7851722E-05 14 2.0202707E-04 4.8944139E-05 15 6.3694308E-04 1.4823476E-04 16 1.6001439E-03 3.8824600E-04 17 3.4835214E-03 8.3098198E-04 18 6.0528394E-03 1.5269305E-03 19 7.3749316E-03 1.8336723E-03 20 5.5176117E-03 1.5957426E-03 21 1.8260582E-03 7.3634178E-05 22 1.1039583E-04 -1.8947117E-03 23 -3.0899225E-06 -1.9095760E-03 24 1.6047545E-06 -6.3594794E-04 RADIAL MOMENTS Sym Orb S+ 1 4.36160E+02 1.46590E+01 1.03406E-01 1.43914E-02 2.52707E-03 5.38065E-04 2 3.38540E+01 2.85006E+00 5.13632E-01 3.13593E-01 2.20958E-01 1.77693E-01 3 2.79260E+00 6.99461E-01 1.92275E+00 4.30447E+00 1.10120E+01 3.20094E+01 P- 1 1.04711E+01 2.72161E+00 4.81583E-01 2.89912E-01 2.11063E-01 1.81475E-01 2 7.14985E-01 5.64856E-01 2.36196E+00 6.64888E+00 2.18093E+01 8.22236E+01 P+ 1 1.02883E+01 2.70600E+00 4.83692E-01 2.92307E-01 2.13583E-01 1.84300E-01 2 7.04533E-01 5.62682E-01 2.36990E+00 6.69288E+00 2.20207E+01 8.32501E+01