Ti [Ar]4s(2)3d(2) 21s16/14p11/11d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 22.0 Atomic Mass = 48.0 Parameter Alpha = 3.226311E+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 0.13333333 0.0 0.0 0.0 2.0 0.0 2 0.53333333 0.0 0.0 0.0 1.0 1.0 3 0.33333333 0.0 0.0 0.0 0.0 2.0 ENERGIES Total Energy = -8.528194667939684E+02 Mass Energy = -8.528159269584493E+02 Kinetic Energy = 1.714646532942141E+03 Potential Energy = -1.714650072777660E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 8.4293257960E+06 o 1.0290394174E+06 o 2.0027944349E+05 o o 5.0224508322E+04 o o 1.4885659665E+04 o o o 4.9726151482E+03 o o o 1.8202798311E+03 o o o 7.1610420748E+02 o o o 2.9849810758E+02 o o o o o 1.3042793525E+02 o o o o o 5.9220882372E+01 o o o o o 2.7364435434E+01 o o o o o 1.2839089305E+01 o o o o o 6.1449780012E+00 o o o o o 2.8877028940E+00 o o o o o 1.3423291308E+00 o o o o o 6.0593571505E-01 o o o o o 2.5345396813E-01 o o o o o 9.6446686955E-02 o o o 4.0258700980E-02 o 1.7745945674E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 8.4293257960E+06 1.0000000000E+00 1.0000000000E+00 2 1.0290394174E+06 1.0000000000E+00 1.0000000000E+00 3 2.0027944349E+05 1.0000000000E+00 1.0000000000E+00 4 5.0224508322E+04 1.0000000000E+00 1.0000000000E+00 5 1.4885659665E+04 1.0000000000E+00 1.0000000000E+00 6 4.9726151482E+03 1.0000000000E+00 1.0000000000E+00 7 1.8202798311E+03 1.0000000000E+00 1.0000000000E+00 8 7.1610420748E+02 1.0000000000E+00 1.0000000000E+00 9 2.9849810758E+02 1.0000000000E+00 1.0000000000E+00 10 1.3042793525E+02 1.0000000000E+00 1.0000000000E+00 11 5.9220882372E+01 1.0000000000E+00 1.0000000000E+00 12 2.7364435434E+01 1.0000000000E+00 1.0000000000E+00 13 1.2839089305E+01 1.0000000000E+00 1.0000000000E+00 14 6.1449780012E+00 1.0000000000E+00 1.0000000000E+00 15 2.8877028940E+00 1.0000000000E+00 1.0000000000E+00 16 1.3423291308E+00 1.0000000000E+00 1.0000000000E+00 17 6.0593571505E-01 1.0000000000E+00 1.0000000000E+00 18 2.5345396813E-01 1.0000000000E+00 1.0000000000E+00 19 9.6446686955E-02 1.0000000000E+00 1.0000000000E+00 20 4.0258700980E-02 1.0000000000E+00 1.0000000000E+00 21 1.7745945674E-02 1.0000000000E+00 1.0000000000E+00 P- 1 2.0027944349E+05 1.0000000000E+00 1.0000000000E+00 2 5.0224508322E+04 1.0000000000E+00 1.0000000000E+00 3 1.4885659665E+04 1.0000000000E+00 1.0000000000E+00 4 4.9726151482E+03 1.0000000000E+00 1.0000000000E+00 5 1.8202798311E+03 1.0000000000E+00 1.0000000000E+00 6 7.1610420748E+02 1.0000000000E+00 1.0000000000E+00 7 2.9849810758E+02 1.0000000000E+00 1.0000000000E+00 8 1.3042793525E+02 1.0000000000E+00 1.0000000000E+00 9 5.9220882372E+01 1.0000000000E+00 1.0000000000E+00 10 2.7364435434E+01 1.0000000000E+00 1.0000000000E+00 11 1.2839089305E+01 1.0000000000E+00 1.0000000000E+00 12 6.1449780012E+00 1.0000000000E+00 1.0000000000E+00 13 2.8877028940E+00 1.0000000000E+00 1.0000000000E+00 14 1.3423291308E+00 1.0000000000E+00 1.0000000000E+00 15 6.0593571505E-01 1.0000000000E+00 1.0000000000E+00 16 2.5345396813E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 1.4885659665E+04 1.0000000000E+00 1.0000000000E+00 2 4.9726151482E+03 1.0000000000E+00 1.0000000000E+00 3 1.8202798311E+03 1.0000000000E+00 1.0000000000E+00 4 7.1610420748E+02 1.0000000000E+00 1.0000000000E+00 5 2.9849810758E+02 1.0000000000E+00 1.0000000000E+00 6 1.3042793525E+02 1.0000000000E+00 1.0000000000E+00 7 5.9220882372E+01 1.0000000000E+00 1.0000000000E+00 8 2.7364435434E+01 1.0000000000E+00 1.0000000000E+00 9 1.2839089305E+01 1.0000000000E+00 1.0000000000E+00 10 6.1449780012E+00 1.0000000000E+00 1.0000000000E+00 11 2.8877028940E+00 1.0000000000E+00 1.0000000000E+00 12 1.3423291308E+00 1.0000000000E+00 1.0000000000E+00 13 6.0593571505E-01 1.0000000000E+00 1.0000000000E+00 14 2.5345396813E-01 1.0000000000E+00 1.0000000000E+00 D- 1 2.9849810758E+02 1.0000000000E+00 1.0000000000E+00 2 1.3042793525E+02 1.0000000000E+00 1.0000000000E+00 3 5.9220882372E+01 1.0000000000E+00 1.0000000000E+00 4 2.7364435434E+01 1.0000000000E+00 1.0000000000E+00 5 1.2839089305E+01 1.0000000000E+00 1.0000000000E+00 6 6.1449780012E+00 1.0000000000E+00 1.0000000000E+00 7 2.8877028940E+00 1.0000000000E+00 1.0000000000E+00 8 1.3423291308E+00 1.0000000000E+00 1.0000000000E+00 9 6.0593571505E-01 1.0000000000E+00 1.0000000000E+00 10 2.5345396813E-01 1.0000000000E+00 1.0000000000E+00 11 9.6446686955E-02 1.0000000000E+00 1.0000000000E+00 D+ 1 2.9849810758E+02 1.0000000000E+00 1.0000000000E+00 2 1.3042793525E+02 1.0000000000E+00 1.0000000000E+00 3 5.9220882372E+01 1.0000000000E+00 1.0000000000E+00 4 2.7364435434E+01 1.0000000000E+00 1.0000000000E+00 5 1.2839089305E+01 1.0000000000E+00 1.0000000000E+00 6 6.1449780012E+00 1.0000000000E+00 1.0000000000E+00 7 2.8877028940E+00 1.0000000000E+00 1.0000000000E+00 8 1.3423291308E+00 1.0000000000E+00 1.0000000000E+00 9 6.0593571505E-01 1.0000000000E+00 1.0000000000E+00 10 2.5345396813E-01 1.0000000000E+00 1.0000000000E+00 11 9.6446686955E-02 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.8448254E+02 -2.1667158E+01 -2.9145409E+00 -2.2359129E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.1447462E-05 -3.4241222E-06 -1.2259398E-06 2.8721898E-07 2 5.9180854E-05 -1.7733294E-05 -6.3495861E-06 1.4868429E-06 3 2.6586370E-04 -7.9789372E-05 -2.8580025E-05 6.6990849E-06 4 1.0778246E-03 -3.2402392E-04 -1.1604966E-04 2.7162019E-05 5 3.9599692E-03 -1.1939613E-03 -4.2793657E-04 1.0036934E-04 6 1.3181879E-02 -4.0033153E-03 -1.4352308E-03 3.3576830E-04 7 3.9477820E-02 -1.2204963E-02 -4.3872713E-03 1.0300729E-03 8 1.0375942E-01 -3.3469565E-02 -1.2078079E-02 2.8256094E-03 9 2.2503656E-01 -7.9763181E-02 -2.9124914E-02 6.8601937E-03 10 3.5358223E-01 -1.5343510E-01 -5.7295353E-02 1.3431785E-02 11 3.0900607E-01 -1.9211126E-01 -7.5320221E-02 1.8015242E-02 12 9.5768928E-02 -2.5111985E-02 -9.9731152E-03 1.9578956E-03 13 3.7048050E-03 4.0759738E-01 2.0577725E-01 -4.9446880E-02 14 1.5049609E-03 5.6646525E-01 4.4892826E-01 -1.1923509E-01 15 -6.1227784E-04 1.7094603E-01 1.2185192E-01 -2.4450370E-02 16 2.6456869E-04 3.2554871E-03 -6.0957053E-01 1.8176231E-01 17 -1.7511356E-04 3.2837332E-03 -5.9099550E-01 3.1867810E-01 18 7.4332477E-05 -8.3833739E-04 -7.7671310E-02 8.6594203E-02 19 -3.7850229E-05 4.5241190E-04 3.3847622E-03 -5.4298215E-01 20 1.9569008E-05 -2.3110603E-04 -1.2119884E-03 -5.7283511E-01 21 -5.9918599E-06 7.0597862E-05 3.0451957E-04 -7.8259245E-02 *** Small-Component *** 22 5.1198033E-05 -1.5288098E-05 -5.4728467E-06 1.2824788E-06 23 1.8750278E-04 -5.5995377E-05 -2.0041315E-05 4.6916373E-06 24 5.2146688E-04 -1.5576710E-04 -5.5768236E-05 1.3073586E-05 25 1.2599951E-03 -3.7671903E-04 -1.3483725E-04 3.1552421E-05 26 2.7582631E-03 -8.2678812E-04 -2.9615184E-04 6.9461625E-05 27 5.5704303E-03 -1.6817883E-03 -6.0254056E-04 1.4094118E-04 28 1.0366564E-02 -3.1866475E-03 -1.1447927E-03 2.6877378E-04 29 1.7346057E-02 -5.5653532E-03 -2.0071797E-03 4.6952085E-04 30 2.4489417E-02 -8.6373976E-03 -3.1522703E-03 7.4246467E-04 31 2.5548907E-02 -1.1036704E-02 -4.1194295E-03 9.6565386E-04 32 1.5079489E-02 -9.3384468E-03 -3.6602278E-03 8.7543071E-04 33 3.1795477E-03 -8.3866936E-04 -3.3392655E-04 6.5758974E-05 34 8.4270862E-05 9.2267015E-03 4.6554850E-03 -1.1185838E-03 35 2.3608336E-05 8.8772293E-03 7.0320180E-03 -1.8676293E-03 36 -6.5720798E-06 1.8367917E-03 1.3092854E-03 -2.6280555E-04 37 1.9272578E-06 2.3834479E-05 -4.4632196E-03 1.3307723E-03 38 -8.5491361E-07 1.6163717E-05 -2.9074619E-03 1.5676808E-03 39 2.3273092E-07 -2.6698437E-06 -2.4714256E-04 2.7551945E-04 40 -7.2163607E-08 8.8886395E-07 6.6469370E-06 -1.0656754E-03 41 2.3602762E-08 -2.9344185E-07 -1.5387207E-06 -7.2636755E-04 42 -4.6205220E-09 5.9543918E-08 2.5698173E-07 -6.5884680E-05 2P- 3P- -1.7976120E+01 -1.8225699E+00 ------------ ------------ *** Large-Component *** 1 1.3312101E-05 -4.5742011E-06 2 2.3659964E-05 -8.1183691E-06 3 7.9158832E-05 -2.7256356E-05 4 2.4382811E-04 -8.3619550E-05 5 9.2661741E-04 -3.2003483E-04 6 3.5540451E-03 -1.2241702E-03 7 1.3180977E-02 -4.5925610E-03 8 4.2984140E-02 -1.5114954E-02 9 1.2009597E-01 -4.3603877E-02 10 2.5984571E-01 -9.7419351E-02 11 3.7912122E-01 -1.5183294E-01 12 2.9599339E-01 -1.0396545E-01 13 7.9390248E-02 1.7898824E-01 14 2.6137912E-03 4.7619444E-01 15 1.0084574E-03 4.1016372E-01 16 -1.5390295E-04 9.6649253E-02 *** Small-Component *** 17 2.2233640E-06 -7.6888137E-07 18 7.3592816E-06 -2.5121695E-06 19 2.6106385E-05 -9.0270426E-06 20 8.3370022E-05 -2.8547525E-05 21 2.5348890E-04 -8.7627903E-05 22 7.0059656E-04 -2.4126442E-04 23 1.7770965E-03 -6.1924611E-04 24 3.9277592E-03 -1.3811371E-03 25 7.4735969E-03 -2.7136706E-03 26 1.1043461E-02 -4.1409816E-03 27 1.1058517E-02 -4.4298634E-03 28 5.9730644E-03 -2.0995236E-03 29 1.0932067E-03 2.4822114E-03 30 1.8808293E-05 4.5018387E-03 31 4.7778178E-06 2.6051374E-03 32 -3.6609635E-06 3.9729710E-04 2P+ 3P+ -1.7759172E+01 -1.7965440E+00 ------------ ------------ *** Large-Component *** 1 2.7777104E-05 -9.5899651E-06 2 1.2677931E-04 -4.3413546E-05 3 6.8984135E-04 -2.3850895E-04 4 3.0631247E-03 -1.0549768E-03 5 1.2216654E-02 -4.2571434E-03 6 4.1182325E-02 -1.4480829E-02 7 1.1720882E-01 -4.2544909E-02 8 2.5682399E-01 -9.6262212E-02 9 3.7904518E-01 -1.5179702E-01 10 3.0029580E-01 -1.0733732E-01 11 8.2374112E-02 1.7282621E-01 12 2.8432982E-03 4.7355313E-01 13 1.0516023E-03 4.1512711E-01 14 -1.6277656E-04 1.0078783E-01 *** Small-Component *** 15 2.4450505E-05 -8.4398644E-06 16 6.8834083E-05 -2.3551349E-05 17 2.3163283E-04 -8.0046428E-05 18 6.5603775E-04 -2.2580644E-04 19 1.7041509E-03 -5.9353916E-04 20 3.8174428E-03 -1.3416306E-03 21 7.3422762E-03 -2.6639383E-03 22 1.0952266E-02 -4.1035518E-03 23 1.1079968E-02 -4.4357566E-03 24 6.0751554E-03 -2.1711530E-03 25 1.1425117E-03 2.3956059E-03 26 2.6895403E-05 4.4762346E-03 27 6.6763808E-06 2.6364907E-03 28 -6.6757006E-07 4.1399563E-04 3D- -3.9772510E-01 ------------ *** Large-Component *** 1 1.3817167E-04 2 5.3599135E-04 3 2.6580915E-03 4 1.0881569E-02 5 3.3044449E-02 6 8.8996375E-02 7 1.9580946E-01 8 2.9625718E-01 9 3.4874301E-01 10 2.8219180E-01 11 1.0354047E-01 *** Small-Component *** 12 2.1329179E-05 13 5.8186565E-05 14 1.9484525E-04 15 5.4708326E-04 16 1.1403081E-03 17 2.1275861E-03 18 3.2105107E-03 19 3.3127669E-03 20 2.6202837E-03 21 1.3713473E-03 22 3.1036350E-04 3D+ -3.9634652E-01 ------------ *** Large-Component *** 1 1.2590905E-04 2 5.2175472E-04 3 2.5977171E-03 4 1.0758374E-02 5 3.2801496E-02 6 8.8538955E-02 7 1.9504261E-01 8 2.9563659E-01 9 3.4893629E-01 10 2.8324045E-01 11 1.0449280E-01 *** Small-Component *** 12 2.0706067E-05 13 5.7207651E-05 14 1.9228576E-04 15 5.4243277E-04 16 1.1336825E-03 17 2.1180368E-03 18 3.1991490E-03 19 3.3063801E-03 20 2.6220330E-03 21 1.3765448E-03 22 3.1326846E-04 RADIAL MOMENTS Sym Orb S+ 1 9.70346E+02 2.18101E+01 6.95298E-02 6.50198E-03 7.66114E-04 1.09218E-04 2 8.85998E+01 4.59366E+00 3.22245E-01 1.22739E-01 5.35324E-02 2.64775E-02 3 1.18692E+01 1.38515E+00 1.00563E+00 1.16373E+00 1.50952E+00 2.18063E+00 4 7.24410E-01 3.40226E-01 3.74123E+00 1.61791E+01 7.96325E+01 4.42608E+02 P- 1 2.83048E+01 4.49899E+00 2.86851E-01 1.01377E-01 4.27756E-02 2.10670E-02 2 3.51521E+00 1.25296E+00 1.08529E+00 1.38423E+00 2.02005E+00 3.34884E+00 P+ 1 2.72094E+01 4.44345E+00 2.89446E-01 1.03082E-01 4.38032E-02 2.17188E-02 2 3.38879E+00 1.24178E+00 1.09300E+00 1.40390E+00 2.06330E+00 3.44499E+00 D- 1 1.10121E+00 8.92677E-01 1.49631E+00 2.89907E+00 7.05233E+00 2.08974E+01 D+ 1 1.09475E+00 8.90241E-01 1.50026E+00 2.91415E+00 7.10606E+00 2.11026E+01