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automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.
1126 lines
69 KiB
Text
1126 lines
69 KiB
Text
# $Id$
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basis "Ga_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Ga s
|
|
8.3916211E+05 1.03495115075E-04 -3.20139719090E-05 1.22362508284E-05 -2.84907859364E-06
|
|
1.2664579E+05 8.00148524912E-04 -2.48990312530E-04 9.46843834598E-05 -2.20067439037E-05
|
|
2.8918522E+04 4.17499375451E-03 -1.29300326432E-03 4.95595547730E-04 -1.15495286771E-04
|
|
8.2057665E+03 1.72399428604E-02 -5.44489783989E-03 2.06845220544E-03 -4.80425766692E-04
|
|
2.6797064E+03 5.91828058900E-02 -1.89458490075E-02 7.31590651816E-03 -1.70766560077E-03
|
|
9.6774259E+02 1.64562338449E-01 -5.74236397622E-02 2.19883700509E-02 -5.10813353101E-03
|
|
3.7737502E+02 3.36340109356E-01 -1.34490385661E-01 5.38367129487E-02 -1.26431139902E-02
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|
1.5679500E+02 3.89933559560E-01 -2.30095129078E-01 9.28010596470E-02 -2.16410958612E-02
|
|
6.8595753E+01 1.67021905297E-01 -8.71763473973E-02 4.49759504244E-02 -1.11445230787E-02
|
|
2.5208289E+01 1.08360035205E-02 5.43362790908E-01 -3.43185540625E-01 8.61601075828E-02
|
|
1.0833506E+01 -1.09639042363E-03 5.74387537701E-01 -4.83785904743E-01 1.24294652934E-01
|
|
3.2488101E+00 2.71635665813E-04 5.65216349478E-02 6.19950496455E-01 -1.96722767767E-01
|
|
1.3032191E+00 -1.42006267419E-04 -8.53878831358E-03 6.48384169831E-01 -3.50292700976E-01
|
|
1.9355777E-01 3.20409985253E-05 1.95949467162E-03 2.48384290259E-02 6.36832344348E-01
|
|
7.0596008E-02 -1.47442435246E-05 -8.87852123264E-04 -8.11912350977E-03 5.14523972701E-01
|
|
Ga s
|
|
1.3032191E+00 1.00000000000E+00
|
|
Ga s
|
|
7.0596008E-02 1.00000000000E+00
|
|
Ga s
|
|
2.2584837E-02 1.00000000000E+00
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|
Ga p
|
|
3.2714219E+03 1.50771612901E-03 -5.73375892183E-04 9.49925717509E-05
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|
7.7535966E+02 1.26024283488E-02 -4.81154545767E-03 7.83618627031E-04
|
|
2.4993491E+02 6.27244126659E-02 -2.45791498798E-02 4.08932569627E-03
|
|
9.4018119E+01 2.04930301702E-01 -8.35290066265E-02 1.36519723597E-02
|
|
3.8524277E+01 4.07729835983E-01 -1.79218806276E-01 3.04658027470E-02
|
|
1.6545810E+01 3.93492359474E-01 -1.60485819317E-01 2.48264381531E-02
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|
6.8664206E+00 1.05111967633E-01 2.29448451004E-01 -4.17829238250E-02
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|
2.8641240E+00 -4.09421818043E-04 5.82518831551E-01 -1.27939467312E-01
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|
1.1169753E+00 2.06242864206E-03 3.41563442311E-01 -5.19760660442E-02
|
|
2.2470133E-01 -3.16328963154E-04 1.79808675584E-02 4.51690752067E-01
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6.2393238E-02 1.14411800132E-04 -3.37087305737E-03 6.70185417138E-01
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Ga p
|
|
1.1169753E+00 1.00000000000E+00
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Ga p
|
|
6.2393238E-02 1.00000000000E+00
|
|
Ga p
|
|
1.4114106E-02 1.00000000000E+00
|
|
Ga d
|
|
1.0390634E+02 1.14734821085E-02
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|
3.0365848E+01 7.35768648388E-02
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|
1.0870176E+01 2.35298693846E-01
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|
4.1537816E+00 4.02370398741E-01
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|
1.5338298E+00 4.10530853139E-01
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|
5.1086317E-01 1.96652998961E-01
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|
1.8824906E-01 1.34976374772E-02
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Ga d
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|
1.5338298E+00 1.00000000000E+00
|
|
Ga d
|
|
5.1086317E-01 1.00000000000E+00
|
|
Ga d
|
|
1.8824906E-01 1.00000000000E+00
|
|
Ga d
|
|
5.1988407E-02 1.00000000000E+00
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Ga f
|
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3.9904766E+00 1.00000000000E+00
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Ga f
|
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7.4554914E-01 1.00000000000E+00
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end
|
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basis "Ge_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Ge s
|
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9.1388053E+05 1.00647976744E-04 -3.12378812503E-05 1.20630632748E-05 -3.09908030139E-06
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1.3805237E+05 7.77751232596E-04 -2.42863963672E-04 9.33433396803E-05 -2.39495023453E-05
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|
3.1537052E+04 4.05730435372E-03 -1.26061031792E-03 4.88091098221E-04 -1.25475637773E-04
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|
8.9513157E+03 1.67569821272E-02 -5.30981613949E-03 2.03906539388E-03 -5.22945860645E-04
|
|
2.9238580E+03 5.75985142242E-02 -1.84832775309E-02 7.20792363891E-03 -1.85546048589E-03
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|
1.0562276E+03 1.60704709987E-01 -5.61607195117E-02 2.17423029847E-02 -5.57963103625E-03
|
|
4.1210101E+02 3.31232271035E-01 -1.32132621238E-01 5.33680127540E-02 -1.38147760798E-02
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|
1.7140646E+02 3.91486493434E-01 -2.29197081449E-01 9.35338379198E-02 -2.41372718764E-02
|
|
7.5092652E+01 1.75336518114E-01 -9.62557493036E-02 4.89184455790E-02 -1.32097463667E-02
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|
2.7333373E+01 1.23265014869E-02 5.35407966106E-01 -3.40365448526E-01 9.41853627718E-02
|
|
1.1768267E+01 -1.47583874941E-03 5.81869476289E-01 -4.97419348723E-01 1.42602243759E-01
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|
3.5864855E+00 4.09901896199E-04 6.02744422849E-02 5.98557456223E-01 -2.13593217841E-01
|
|
1.4706489E+00 -2.06506478667E-04 -9.37206564960E-03 6.69757763495E-01 -3.99623183145E-01
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|
2.4544398E-01 5.07648158104E-05 2.21423436484E-03 2.84867506838E-02 6.61713446738E-01
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|
9.1029221E-02 -2.26500942230E-05 -9.78952033227E-04 -8.56714017095E-03 5.11816674221E-01
|
|
Ge s
|
|
1.4706489E+00 1.00000000000E+00
|
|
Ge s
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|
9.1029221E-02 1.00000000000E+00
|
|
Ge s
|
|
3.1119478E-02 1.00000000000E+00
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|
Ge p
|
|
3.5800255E+03 1.45062093340E-03 -5.59715773239E-04 1.10824721471E-04
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|
8.4853498E+02 1.21511400301E-02 -4.71124967694E-03 9.15091336438E-04
|
|
2.7363781E+02 6.07493222753E-02 -2.41435025302E-02 4.80208334081E-03
|
|
1.0301856E+02 2.00049599270E-01 -8.27958470499E-02 1.61425993189E-02
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|
4.2286313E+01 4.03166276301E-01 -1.79624283783E-01 3.65649943086E-02
|
|
1.8212460E+01 3.97640684708E-01 -1.67197349914E-01 3.08255920420E-02
|
|
7.6327897E+00 1.11603290655E-01 2.16572925324E-01 -4.70962548677E-02
|
|
3.2113899E+00 2.63684700785E-04 5.82488325631E-01 -1.56823650558E-01
|
|
1.2790971E+00 2.09379490548E-03 3.49785823298E-01 -6.15739485549E-02
|
|
2.8187425E-01 -3.56892131780E-04 1.94914845087E-02 5.05983879119E-01
|
|
8.1704068E-02 1.25331179460E-04 -3.26953769875E-03 6.19434810900E-01
|
|
Ge p
|
|
1.2790971E+00 1.00000000000E+00
|
|
Ge p
|
|
8.1704068E-02 1.00000000000E+00
|
|
Ge p
|
|
2.1521009E-02 1.00000000000E+00
|
|
Ge d
|
|
1.1947015E+02 1.05891566788E-02
|
|
3.5069405E+01 6.95197858192E-02
|
|
1.2639447E+01 2.28246712994E-01
|
|
4.8896815E+00 4.02153593513E-01
|
|
1.8455444E+00 4.15278556528E-01
|
|
6.3606292E-01 1.89144012921E-01
|
|
2.4040388E-01 1.11564652229E-02
|
|
Ge d
|
|
1.8455444E+00 1.00000000000E+00
|
|
Ge d
|
|
6.3606292E-01 1.00000000000E+00
|
|
Ge d
|
|
2.4040388E-01 1.00000000000E+00
|
|
Ge d
|
|
7.4279875E-02 1.00000000000E+00
|
|
Ge f
|
|
4.6972781E+00 1.00000000000E+00
|
|
Ge f
|
|
9.9410859E-01 1.00000000000E+00
|
|
end
|
|
basis "As_dyall_nrpcapvdz_fi" SPHERICAL
|
|
As s
|
|
9.9012884E+05 9.82930377421E-05 -3.06038111872E-05 1.19412690288E-05 -3.29959323444E-06
|
|
1.4968148E+05 7.59255813131E-04 -2.37857530063E-04 9.23996217045E-05 -2.55104593542E-05
|
|
3.4205556E+04 3.96019946787E-03 -1.23422943887E-03 4.82782310269E-04 -1.33461060136E-04
|
|
9.7108921E+03 1.63586723667E-02 -5.19954181251E-03 2.01841970247E-03 -5.57150303616E-04
|
|
3.1725446E+03 5.62899111505E-02 -1.81073777040E-02 7.13226002571E-03 -1.97382252941E-03
|
|
1.1463243E+03 1.57507450249E-01 -5.51294340269E-02 2.15785240287E-02 -5.96248744179E-03
|
|
4.4743043E+02 3.26945114523E-01 -1.30239899562E-01 5.30938953172E-02 -1.47690816884E-02
|
|
1.8623212E+02 3.92712023061E-01 -2.28476472417E-01 9.43363290385E-02 -2.62525544397E-02
|
|
8.1634055E+01 1.82297281723E-01 -1.03748540553E-01 5.23579866852E-02 -1.50679635864E-02
|
|
2.9515375E+01 1.35984288192E-02 5.28363997432E-01 -3.38561662131E-01 1.00677538097E-01
|
|
1.2735187E+01 -1.80783828774E-03 5.88100572245E-01 -5.10024385673E-01 1.58897874019E-01
|
|
3.9404718E+00 5.39226117316E-04 6.37972728291E-02 5.80186558391E-01 -2.26948443674E-01
|
|
1.6488267E+00 -2.69964555786E-04 -1.01498589601E-02 6.88375107392E-01 -4.41696865208E-01
|
|
3.0059023E-01 6.98997444727E-05 2.42245664145E-03 3.19400457499E-02 6.77407099421E-01
|
|
1.1267937E-01 -3.02875530827E-05 -1.04744393546E-03 -8.87255109473E-03 5.15961911999E-01
|
|
As s
|
|
1.6488267E+00 1.00000000000E+00
|
|
As s
|
|
1.1267937E-01 1.00000000000E+00
|
|
As s
|
|
3.9056937E-02 1.00000000000E+00
|
|
As p
|
|
3.8781881E+03 1.41482286442E-03 -5.53885897191E-04 1.23729824479E-04
|
|
9.1923292E+02 1.18700129998E-02 -4.67187630627E-03 1.02328267778E-03
|
|
2.9653422E+02 5.95293759021E-02 -2.40017838931E-02 5.38695003704E-03
|
|
1.1171193E+02 1.97078676843E-01 -8.28118427839E-02 1.82152062308E-02
|
|
4.5919070E+01 4.00380809885E-01 -1.81014050544E-01 4.16203649358E-02
|
|
1.9822291E+01 3.99925802225E-01 -1.71947520822E-01 3.58077977595E-02
|
|
8.3580616E+00 1.15648800453E-01 2.10722550783E-01 -5.21266800120E-02
|
|
3.5455476E+00 6.01103399151E-04 5.82970473907E-01 -1.80686004518E-01
|
|
1.4421751E+00 2.15171515533E-03 3.51331220109E-01 -6.80935234075E-02
|
|
3.4488145E-01 -4.02705182765E-04 2.04796150351E-02 5.36891182628E-01
|
|
1.0223631E-01 1.34567529375E-04 -2.93014115697E-03 5.92043892667E-01
|
|
As p
|
|
1.4421751E+00 1.00000000000E+00
|
|
As p
|
|
1.0223631E-01 1.00000000000E+00
|
|
As p
|
|
2.8210036E-02 1.00000000000E+00
|
|
As d
|
|
1.3541390E+02 9.92526002728E-03
|
|
3.9884198E+01 6.64555785440E-02
|
|
1.4455230E+01 2.22869554762E-01
|
|
5.6468231E+00 4.02191675007E-01
|
|
2.1684931E+00 4.18922881482E-01
|
|
7.6647148E-01 1.82788337113E-01
|
|
2.9955128E-01 9.59010024550E-03
|
|
As d
|
|
2.1684931E+00 1.00000000000E+00
|
|
As d
|
|
7.6647148E-01 1.00000000000E+00
|
|
As d
|
|
2.9955128E-01 1.00000000000E+00
|
|
As d
|
|
9.9658246E-02 1.00000000000E+00
|
|
As f
|
|
5.4040797E+00 1.00000000000E+00
|
|
As f
|
|
1.2517508E+00 1.00000000000E+00
|
|
end
|
|
basis "Se_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Se s
|
|
1.0667710E+06 9.64066643199E-05 -3.01066076884E-05 1.18674945393E-05 -3.47164313019E-06
|
|
1.6143425E+05 7.44283605403E-04 -2.33875094528E-04 9.18061815205E-05 -2.68451916323E-05
|
|
3.6909050E+04 3.88095675054E-03 -1.21308705684E-03 4.79309894870E-04 -1.40250599816E-04
|
|
1.0481550E+04 1.60318390787E-02 -5.11037414984E-03 2.00487155501E-03 -5.86251864576E-04
|
|
3.4250924E+03 5.52104870025E-02 -1.78033342590E-02 7.08214425193E-03 -2.07413425056E-03
|
|
1.2378650E+03 1.54855091258E-01 -5.42896696625E-02 2.14787395311E-02 -6.28933328893E-03
|
|
4.8332362E+02 3.23341277254E-01 -1.28721996246E-01 5.29668218806E-02 -1.55861558714E-02
|
|
2.0127190E+02 3.93671482846E-01 -2.27912442082E-01 9.51794989612E-02 -2.81064405677E-02
|
|
8.8241268E+01 1.88124754382E-01 -1.09985088040E-01 5.53869887664E-02 -1.67584832117E-02
|
|
3.1757311E+01 1.46910558179E-02 5.22113766068E-01 -3.37510610109E-01 1.06183572439E-01
|
|
1.3734599E+01 -2.09916510754E-03 5.93356308662E-01 -5.21702877591E-01 1.73706286056E-01
|
|
4.3098019E+00 6.59492443070E-04 6.70889847156E-02 5.64520676529E-01 -2.38160040965E-01
|
|
1.8368813E+00 -3.31427411735E-04 -1.08765291298E-02 7.04512906109E-01 -4.78397114439E-01
|
|
3.5907235E-01 8.88097107801E-05 2.59446605394E-03 3.52025448034E-02 6.88862301208E-01
|
|
1.3560545E-01 -3.74420263222E-05 -1.10009002475E-03 -9.07053985044E-03 5.22369089139E-01
|
|
Se s
|
|
1.8368813E+00 1.00000000000E+00
|
|
Se s
|
|
1.3560545E-01 1.00000000000E+00
|
|
Se s
|
|
4.6883555E-02 1.00000000000E+00
|
|
Se p
|
|
4.1450692E+03 1.40716288569E-03 -5.58835142121E-04 1.36420377106E-04
|
|
9.8251276E+02 1.18159358257E-02 -4.71749698724E-03 1.12918092755E-03
|
|
3.1701601E+02 5.93363734229E-02 -2.42751953516E-02 5.95515735090E-03
|
|
1.1948244E+02 1.96801707505E-01 -8.39322267632E-02 2.01855736685E-02
|
|
4.9159524E+01 4.00334467425E-01 -1.83905684860E-01 4.62636440862E-02
|
|
2.1253840E+01 3.99821799730E-01 -1.73959958385E-01 3.95621881643E-02
|
|
8.9720229E+00 1.15945445444E-01 2.15013750979E-01 -5.87789195371E-02
|
|
3.8349188E+00 3.33754395989E-04 5.84918353807E-01 -2.02315514770E-01
|
|
1.5928696E+00 2.26375182265E-03 3.43058527174E-01 -6.81972053691E-02
|
|
4.0949720E-01 -4.65274136696E-04 2.03816263718E-02 5.60368345929E-01
|
|
1.2336277E-01 1.47035482891E-04 -2.37005521331E-03 5.71149194229E-01
|
|
Se p
|
|
1.5928696E+00 1.00000000000E+00
|
|
Se p
|
|
1.2336277E-01 1.00000000000E+00
|
|
Se p
|
|
3.4715887E-02 1.00000000000E+00
|
|
Se d
|
|
1.5184662E+02 9.40210828057E-03
|
|
4.4844096E+01 6.40240890901E-02
|
|
1.6329953E+01 2.18576564714E-01
|
|
6.4304487E+00 4.02361742410E-01
|
|
2.5047084E+00 4.21804589113E-01
|
|
9.0283613E-01 1.77432479075E-01
|
|
3.6262766E-01 8.47841339699E-03
|
|
Se d
|
|
2.5047084E+00 1.00000000000E+00
|
|
Se d
|
|
9.0283613E-01 1.00000000000E+00
|
|
Se d
|
|
3.6262766E-01 1.00000000000E+00
|
|
Se d
|
|
1.2732686E-01 1.00000000000E+00
|
|
Se f
|
|
6.1108813E+00 1.00000000000E+00
|
|
Se f
|
|
1.5341660E+00 1.00000000000E+00
|
|
end
|
|
basis "Br_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Br s
|
|
1.1459736E+06 9.47400684408E-05 -2.96702833592E-05 1.18114061679E-05 -3.61885428586E-06
|
|
1.7353187E+05 7.31174948992E-04 -2.30411984116E-04 9.13630380147E-05 -2.79912188427E-05
|
|
3.9686878E+04 3.81200419498E-03 -1.19486531494E-03 4.76739927122E-04 -1.46079799771E-04
|
|
1.1272537E+04 1.57485894548E-02 -5.03373173440E-03 1.99501451108E-03 -6.11338715782E-04
|
|
3.6841070E+03 5.42763465672E-02 -1.75435812115E-02 7.04622179981E-03 -2.16055038721E-03
|
|
1.3316920E+03 1.52558365283E-01 -5.35716529033E-02 2.14144736675E-02 -6.57324012121E-03
|
|
5.2008568E+02 3.20200255185E-01 -1.27444145109E-01 5.29241183266E-02 -1.62998015047E-02
|
|
2.1665150E+02 3.94470432867E-01 -2.27454987807E-01 9.60294086880E-02 -2.97612737801E-02
|
|
9.4976492E+01 1.93194579097E-01 -1.15382758330E-01 5.81450606167E-02 -1.83261611769E-02
|
|
3.4066263E+01 1.56657528276E-02 5.16447600388E-01 -3.36931475685E-01 1.10961658688E-01
|
|
1.4768345E+01 -2.36410683841E-03 5.97944220573E-01 -5.32634453831E-01 1.87360257412E-01
|
|
4.6940776E+00 7.74050454065E-04 7.01783095874E-02 5.51138375014E-01 -2.47972172794E-01
|
|
2.0343537E+00 -3.91755132684E-04 -1.15608004848E-02 7.18545986457E-01 -5.10794807934E-01
|
|
4.2078439E-01 1.07493393649E-04 2.73767349027E-03 3.82769137985E-02 6.98385250144E-01
|
|
1.5975240E-01 -4.41811446372E-05 -1.14130588656E-03 -9.18799803789E-03 5.29000431892E-01
|
|
Br s
|
|
2.0343537E+00 1.00000000000E+00
|
|
Br s
|
|
1.5975240E-01 1.00000000000E+00
|
|
Br s
|
|
5.4735417E-02 1.00000000000E+00
|
|
Br p
|
|
4.3576327E+03 1.43514109263E-03 -5.78024056267E-04 1.51117544817E-04
|
|
1.0329141E+03 1.20507152991E-02 -4.87599070517E-03 1.25076941233E-03
|
|
3.3330724E+02 6.04579845791E-02 -2.51029397374E-02 6.59675549597E-03
|
|
1.2565086E+02 2.00002982994E-01 -8.65446963252E-02 2.23193570071E-02
|
|
5.1719311E+01 4.03815435696E-01 -1.88812013318E-01 5.09310984641E-02
|
|
2.2375714E+01 3.96573195463E-01 -1.72153410642E-01 4.17786267789E-02
|
|
9.3985423E+00 1.11472248607E-01 2.33053597018E-01 -6.93084058359E-02
|
|
4.0404397E+00 -7.03281340972E-04 5.89255558300E-01 -2.23364527422E-01
|
|
1.7121907E+00 2.45440322990E-03 3.20950640777E-01 -5.83889155529E-02
|
|
4.7313496E-01 -5.59300973308E-04 1.86496669956E-02 5.81080523574E-01
|
|
1.4457418E-01 1.66813206631E-04 -1.53703687382E-03 5.50868218067E-01
|
|
Br p
|
|
1.7121907E+00 1.00000000000E+00
|
|
Br p
|
|
1.4457418E-01 1.00000000000E+00
|
|
Br p
|
|
4.1135355E-02 1.00000000000E+00
|
|
Br d
|
|
1.6883466E+02 8.97546440987E-03
|
|
4.9969888E+01 6.20250473988E-02
|
|
1.8271208E+01 2.15031996840E-01
|
|
7.2437188E+00 4.02602276272E-01
|
|
2.8553835E+00 4.24149357547E-01
|
|
1.0455916E+00 1.72866378226E-01
|
|
4.2920558E-01 7.64912874859E-03
|
|
Br d
|
|
2.8553835E+00 1.00000000000E+00
|
|
Br d
|
|
1.0455916E+00 1.00000000000E+00
|
|
Br d
|
|
4.2920558E-01 1.00000000000E+00
|
|
Br d
|
|
1.5791138E-01 1.00000000000E+00
|
|
Br f
|
|
6.8176828E+00 1.00000000000E+00
|
|
Br f
|
|
1.8265007E+00 1.00000000000E+00
|
|
end
|
|
basis "In_dyall_nrpcapvdz_fi" SPHERICAL
|
|
In s
|
|
6.1818555E+06 2.50157491103E-05 -8.07951822438E-06 3.54029874448E-06 -1.51551347369E-06 4.08174684314E-07
|
|
9.9258799E+05 1.87478846857E-04 -6.05461963003E-05 2.64801070848E-05 -1.13580375853E-05 3.06190471830E-06
|
|
2.3336234E+05 9.57468281132E-04 -3.09638175069E-04 1.35807936048E-04 -5.80900881773E-05 1.56395392375E-05
|
|
6.7422665E+04 3.94692305129E-03 -1.27939923122E-03 5.59373915535E-04 -2.40167126578E-04 6.47720058272E-05
|
|
2.2297753E+04 1.39565637366E-02 -4.56548812726E-03 2.00745675141E-03 -8.58112791306E-04 2.30938009504E-04
|
|
8.1301156E+03 4.32005564855E-02 -1.44267650222E-02 6.32729335774E-03 -2.72190007119E-03 7.34566480655E-04
|
|
3.1940394E+03 1.15154316984E-01 -4.05518041716E-02 1.80394420475E-02 -7.71673749391E-03 2.07618407758E-03
|
|
1.3308021E+03 2.48358867136E-01 -9.80054021064E-02 4.39376141631E-02 -1.90291742481E-02 5.14432842427E-03
|
|
5.8083914E+02 3.73293891954E-01 -1.88477167707E-01 8.87256116404E-02 -3.82316925193E-02 1.02888390200E-02
|
|
2.6110788E+02 2.90675307028E-01 -2.12634976575E-01 1.04996157360E-01 -4.69960196969E-02 1.28157556514E-02
|
|
1.1092332E+02 6.20859267018E-02 1.08060909486E-01 -6.02720870846E-02 2.98344067657E-02 -8.41548959996E-03
|
|
5.5090963E+01 -6.08842343995E-03 5.91134818145E-01 -4.97641868692E-01 2.36450151829E-01 -6.44070954270E-02
|
|
2.6741809E+01 3.02367190726E-03 4.30188030295E-01 -4.47216833733E-01 2.50871855245E-01 -7.18222776572E-02
|
|
1.0884417E+01 -1.44666952887E-03 5.11539713422E-02 6.26167150932E-01 -4.90835328705E-01 1.49894790789E-01
|
|
5.4099896E+00 7.22660830663E-04 -6.73668519935E-03 6.95430422020E-01 -7.55772331869E-01 2.35913751458E-01
|
|
1.9226636E+00 -2.62479675842E-04 1.75324212221E-03 6.23944771154E-02 7.42211476914E-01 -3.06812364177E-01
|
|
8.4611955E-01 1.08319132846E-04 -7.64364363967E-04 -7.11041198010E-03 6.80891191731E-01 -4.18520532761E-01
|
|
1.5282557E-01 -2.51734342556E-05 1.62770442681E-04 1.56430668886E-03 2.23967665529E-02 6.72056863130E-01
|
|
5.7487372E-02 1.09088395740E-05 -7.02415267882E-05 -6.56855692125E-04 -6.28439643778E-03 5.18949756197E-01
|
|
In s
|
|
8.4611955E-01 1.00000000000E+00
|
|
In s
|
|
5.7487372E-02 1.00000000000E+00
|
|
In s
|
|
1.9080051E-02 1.00000000000E+00
|
|
In p
|
|
1.6440455E+04 4.90307103246E-04 -2.22830157074E-04 9.07390440337E-05 -1.81897646733E-05
|
|
3.8962014E+03 4.25304587135E-03 -1.95137757712E-03 8.00182566282E-04 -1.59341502648E-04
|
|
1.2632211E+03 2.30689620501E-02 -1.06756835408E-02 4.36160242045E-03 -8.74845686255E-04
|
|
4.8070925E+02 8.89421029249E-02 -4.26680500119E-02 1.76490391424E-02 -3.51715288195E-03
|
|
2.0213936E+02 2.40441986491E-01 -1.21194767729E-01 5.02807907700E-02 -1.01206327946E-02
|
|
9.0551115E+01 4.05656606400E-01 -2.22824505459E-01 9.50974348864E-02 -1.89481157856E-02
|
|
4.2182041E+01 3.33286808780E-01 -1.38438430672E-01 5.20033337739E-02 -1.06806232872E-02
|
|
1.9133147E+01 8.45986460673E-02 3.23890845686E-01 -1.84123083674E-01 3.95413769894E-02
|
|
9.0232768E+00 -1.09541472880E-03 6.02590052180E-01 -4.02396548367E-01 8.34547349064E-02
|
|
4.2198517E+00 2.01235401448E-03 2.16058063009E-01 5.24038441541E-02 -1.50600177754E-02
|
|
1.8745165E+00 -9.16309280778E-04 8.70705763504E-03 6.76202400143E-01 -1.88464001066E-01
|
|
7.7046734E-01 2.41872307248E-04 1.64773514106E-03 4.15440856877E-01 -9.66435926494E-02
|
|
1.7176628E-01 -6.37910794664E-05 -2.18101257624E-04 2.16541774229E-02 4.76209732512E-01
|
|
5.1905454E-02 2.27329109946E-05 7.54667249984E-05 -3.73085938710E-03 6.50206565585E-01
|
|
In p
|
|
7.7046734E-01 1.00000000000E+00
|
|
In p
|
|
5.1905454E-02 1.00000000000E+00
|
|
In p
|
|
1.2912051E-02 1.00000000000E+00
|
|
In d
|
|
6.2300435E+02 3.69434526384E-03 -1.33626721503E-03
|
|
1.8732076E+02 3.04318793776E-02 -1.09008507014E-02
|
|
7.1331814E+01 1.29283583515E-01 -4.79153284092E-02
|
|
3.0276030E+01 3.20078961911E-01 -1.16857034286E-01
|
|
1.3408527E+01 4.41956287366E-01 -1.56860951658E-01
|
|
6.0685034E+00 2.69574658572E-01 2.05351783670E-02
|
|
2.5419127E+00 4.24380665118E-02 4.07295233827E-01
|
|
1.0106555E+00 -9.52966927010E-04 5.15844997884E-01
|
|
3.6067756E-01 6.65904270554E-04 2.28863436110E-01
|
|
1.4474263E-01 -2.38554940733E-04 1.14739090334E-02
|
|
In d
|
|
1.0106555E+00 1.00000000000E+00
|
|
In d
|
|
3.6067756E-01 1.00000000000E+00
|
|
In d
|
|
1.4474263E-01 1.00000000000E+00
|
|
In d
|
|
4.3256002E-02 1.00000000000E+00
|
|
In f
|
|
1.7581693E+00 1.00000000000E+00
|
|
In f
|
|
6.0868955E-01 1.00000000000E+00
|
|
end
|
|
basis "Sn_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Sn s
|
|
6.4375928E+06 2.48767448646E-05 -8.04618469713E-06 3.54186998018E-06 -1.53709312157E-06 4.49811816290E-07
|
|
1.0383878E+06 1.85994910875E-04 -6.01592940880E-05 2.64323741508E-05 -1.14924216081E-05 3.36561526008E-06
|
|
2.4467911E+05 9.48072661780E-04 -3.07025993699E-04 1.35277916411E-04 -5.86646717584E-05 1.71623580338E-05
|
|
7.0789551E+04 3.90319838997E-03 -1.26719125693E-03 5.56602883021E-04 -2.42227080232E-04 7.09619579444E-05
|
|
2.3433364E+04 1.37913534129E-02 -4.51707603342E-03 1.99520485873E-03 -8.64745708585E-04 2.52905600630E-04
|
|
8.5503193E+03 4.26766881392E-02 -1.42710213777E-02 6.28800594754E-03 -2.74159174553E-03 8.03616896248E-04
|
|
3.3610302E+03 1.13842900533E-01 -4.01098841310E-02 1.79227293149E-02 -7.77437718129E-03 2.27342231054E-03
|
|
1.4010106E+03 2.46139264808E-01 -9.71220906038E-02 4.37402686435E-02 -1.91979610640E-02 5.63624432581E-03
|
|
6.1171624E+02 3.72234393864E-01 -1.87346418092E-01 8.85576811988E-02 -3.87073022460E-02 1.13265744386E-02
|
|
2.7518385E+02 2.93404388829E-01 -2.14408783471E-01 1.06343174877E-01 -4.82037767525E-02 1.42638705186E-02
|
|
1.1771080E+02 6.43845869728E-02 9.75853192732E-02 -5.42353630002E-02 2.72773259005E-02 -8.33116101606E-03
|
|
5.8393493E+01 -5.78602957536E-03 5.87358854244E-01 -4.93647176974E-01 2.38258787542E-01 -7.07297719970E-02
|
|
2.8320884E+01 2.96994261645E-03 4.40458905953E-01 -4.62610852087E-01 2.62378194288E-01 -8.14460831941E-02
|
|
1.1540891E+01 -1.44729433736E-03 5.40712282361E-02 6.14790255827E-01 -4.89578724448E-01 1.62640949003E-01
|
|
5.7689027E+00 7.40376046024E-04 -7.38158957575E-03 7.05759376242E-01 -7.81375829832E-01 2.68238379611E-01
|
|
2.0912878E+00 -2.79962660694E-04 1.99787743381E-03 6.71292488087E-02 7.21845973645E-01 -3.30016721030E-01
|
|
9.4030149E-01 1.19040258335E-04 -8.85198814476E-04 -7.70555768263E-03 7.08532694625E-01 -4.78729207145E-01
|
|
1.8747335E-01 -2.88220030781E-05 1.97728521238E-04 1.71234928459E-03 2.54888628870E-02 7.05565641486E-01
|
|
7.1866989E-02 1.21084665024E-05 -8.23445781077E-05 -7.02397273178E-04 -6.52630239350E-03 5.14356243865E-01
|
|
Sn s
|
|
9.4030149E-01 1.00000000000E+00
|
|
Sn s
|
|
7.1866989E-02 1.00000000000E+00
|
|
Sn s
|
|
2.5255859E-02 1.00000000000E+00
|
|
Sn p
|
|
1.7581758E+04 4.69454743165E-04 -2.14630132010E-04 8.89752763574E-05 -2.07193835513E-05
|
|
4.1665640E+03 4.07654004051E-03 -1.88042416813E-03 7.85275181130E-04 -1.81358760700E-04
|
|
1.3510139E+03 2.21634119640E-02 -1.03146874881E-02 4.29003483550E-03 -9.99634783928E-04
|
|
5.1424285E+02 8.58717730058E-02 -4.13815202722E-02 1.74315222513E-02 -4.02892018170E-03
|
|
2.1634428E+02 2.34294328799E-01 -1.18656001198E-01 5.01149038984E-02 -1.17230403983E-02
|
|
9.6992683E+01 4.01955886380E-01 -2.21598429568E-01 9.63448505839E-02 -2.22552405211E-02
|
|
4.5242438E+01 3.40164637764E-01 -1.48285061671E-01 5.76553546564E-02 -1.38253735375E-02
|
|
2.0643220E+01 9.09329656638E-02 3.04783796186E-01 -1.77245382796E-01 4.46756262152E-02
|
|
9.7916751E+00 -6.77031401081E-04 6.04336478656E-01 -4.12116271296E-01 9.91355030721E-02
|
|
4.6306047E+00 2.10151211069E-03 2.32063194080E-01 2.75881118984E-02 -1.00540314813E-02
|
|
2.0667162E+00 -9.71569241243E-04 1.16172778467E-02 6.75293797359E-01 -2.25746928290E-01
|
|
8.6743783E-01 2.66718566793E-04 1.47951703907E-03 4.28760501477E-01 -1.14573867911E-01
|
|
2.0805008E-01 -7.32030682614E-05 -1.97768300228E-04 2.34506318600E-02 5.34663373576E-01
|
|
6.5347260E-02 2.60536738404E-05 6.33176472982E-05 -3.63009518749E-03 5.99340858987E-01
|
|
Sn p
|
|
8.6743783E-01 1.00000000000E+00
|
|
Sn p
|
|
6.5347260E-02 1.00000000000E+00
|
|
Sn p
|
|
1.8648892E-02 1.00000000000E+00
|
|
Sn d
|
|
6.7776448E+02 3.42980371721E-03 -1.29473809934E-03
|
|
2.0388124E+02 2.85332039022E-02 -1.06742076052E-02
|
|
7.7790236E+01 1.22891653025E-01 -4.75287137027E-02
|
|
3.3117423E+01 3.10547816132E-01 -1.18712181079E-01
|
|
1.4738689E+01 4.40579876732E-01 -1.64121983911E-01
|
|
6.7153723E+00 2.81364112066E-01 7.94979138456E-03
|
|
2.8521087E+00 4.81837765868E-02 4.04513532028E-01
|
|
1.1589205E+00 -1.01045500260E-03 5.23192330566E-01
|
|
4.2606221E-01 7.79933653462E-04 2.20284176238E-01
|
|
1.7864744E-01 -2.89496398383E-04 9.65879157880E-03
|
|
Sn d
|
|
1.1589205E+00 1.00000000000E+00
|
|
Sn d
|
|
4.2606221E-01 1.00000000000E+00
|
|
Sn d
|
|
1.7864744E-01 1.00000000000E+00
|
|
Sn d
|
|
5.9611917E-02 1.00000000000E+00
|
|
Sn f
|
|
1.9988492E+00 1.00000000000E+00
|
|
Sn f
|
|
7.6513942E-01 1.00000000000E+00
|
|
end
|
|
basis "Sb_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Sb s
|
|
6.7107030E+06 2.47153324631E-05 -8.00506601085E-06 3.53925940142E-06 -1.55634499962E-06 4.84427848877E-07
|
|
1.0862703E+06 1.84441896342E-04 -5.97455285718E-05 2.63667481900E-05 -1.16148737980E-05 3.61725773452E-06
|
|
2.5640000E+05 9.38784159339E-04 -3.04425127954E-04 1.34719456233E-04 -5.92004923731E-05 1.84226478270E-05
|
|
7.4260871E+04 3.86097973012E-03 -1.25536523295E-03 5.53856666956E-04 -2.44195330092E-04 7.60706120761E-05
|
|
2.4601083E+04 1.36341267951E-02 -4.47094549674E-03 1.98343477958E-03 -8.71138583902E-04 2.71034174137E-04
|
|
8.9816719E+03 4.21817940832E-02 -1.41239518791E-02 6.25086062854E-03 -2.76102177369E-03 8.60500164257E-04
|
|
3.5323161E+03 1.12603540958E-01 -3.96926020558E-02 1.78123618336E-02 -7.83050132006E-03 2.43631395620E-03
|
|
1.4730447E+03 2.44013236679E-01 -9.62794773611E-02 4.35504497551E-02 -1.93631191043E-02 6.04342590135E-03
|
|
6.4343929E+02 3.71141057820E-01 -1.86233129342E-01 8.83802418770E-02 -3.91600533473E-02 1.21970146422E-02
|
|
2.8967819E+02 2.95962021283E-01 -2.16022792720E-01 1.07598851993E-01 -4.93813499625E-02 1.55219569987E-02
|
|
1.2473353E+02 6.66638978598E-02 8.78078737981E-02 -4.85980149426E-02 2.48566406049E-02 -8.03812736131E-03
|
|
6.1774831E+01 -5.45686819026E-03 5.83680376150E-01 -4.89912910753E-01 2.39994787337E-01 -7.60010645949E-02
|
|
2.9934787E+01 2.91054244856E-03 4.49964424623E-01 -4.76933529580E-01 2.73637487720E-01 -9.01721967716E-02
|
|
1.2216404E+01 -1.44441840827E-03 5.68953288649E-02 6.03763422274E-01 -4.88588947879E-01 1.72742834903E-01
|
|
6.1392031E+00 7.54803462696E-04 -8.00600540906E-03 7.15580722569E-01 -8.06005097019E-01 2.97723743839E-01
|
|
2.2640528E+00 -2.95630233627E-04 2.24025156436E-03 7.17683557018E-02 7.04711695293E-01 -3.48879469152E-01
|
|
1.0380682E+00 1.28944293015E-04 -1.00674754321E-03 -8.30743435580E-03 7.32707212537E-01 -5.31138457463E-01
|
|
2.2318628E-01 -3.20174184946E-05 2.32054893548E-04 1.83274619800E-03 2.84404699536E-02 7.29586701933E-01
|
|
8.6676052E-02 1.30615893771E-05 -9.33974960113E-05 -7.38010015775E-04 -6.67476748678E-03 5.16277120154E-01
|
|
Sb s
|
|
1.0380682E+00 1.00000000000E+00
|
|
Sb s
|
|
8.6676052E-02 1.00000000000E+00
|
|
Sb s
|
|
3.0866488E-02 1.00000000000E+00
|
|
Sb p
|
|
1.8658389E+04 4.54846956459E-04 -2.09131514717E-04 8.81911811553E-05 -2.27637406130E-05
|
|
4.4216155E+03 3.95282785699E-03 -1.83292413836E-03 7.78755449360E-04 -1.99242813644E-04
|
|
1.4338233E+03 2.15285216496E-02 -1.00739948019E-02 4.26225369543E-03 -1.10089056237E-03
|
|
5.4586862E+02 8.37134725976E-02 -4.05311603124E-02 1.73706889410E-02 -4.44799190237E-03
|
|
2.2973687E+02 2.29936822751E-01 -1.17020933778E-01 5.02834951591E-02 -1.30411723289E-02
|
|
1.0306676E+02 3.99172022257E-01 -2.20994295425E-01 9.77840727435E-02 -2.50279203152E-02
|
|
4.8129938E+01 3.44859340541E-01 -1.55204531275E-01 6.20339201804E-02 -1.65013783884E-02
|
|
2.2059432E+01 9.56059891480E-02 2.91793421146E-01 -1.73670110186E-01 4.88492619939E-02
|
|
1.0511564E+01 -3.32509474573E-04 6.05403844365E-01 -4.21288282035E-01 1.12613420679E-01
|
|
5.0077316E+00 2.16862695403E-03 2.42752162247E-01 1.21656280933E-02 -6.49290584291E-03
|
|
2.2508710E+00 -1.02614700403E-03 1.36344944468E-02 6.75308560742E-01 -2.56404820138E-01
|
|
9.6476195E-01 2.93649149793E-04 1.39229737361E-03 4.35722170846E-01 -1.29497861139E-01
|
|
2.4817566E-01 -8.27135781053E-05 -1.94724756071E-04 2.50002354431E-02 5.67888843936E-01
|
|
7.9572785E-02 2.89544410272E-05 5.46676532638E-05 -3.31486726809E-03 5.73922702722E-01
|
|
Sb p
|
|
9.6476195E-01 1.00000000000E+00
|
|
Sb p
|
|
7.9572785E-02 1.00000000000E+00
|
|
Sb p
|
|
2.3716652E-02 1.00000000000E+00
|
|
Sb d
|
|
7.3194655E+02 3.22512492692E-03 -1.26349227647E-03
|
|
2.2026464E+02 2.70505867276E-02 -1.05095904984E-02
|
|
8.4178254E+01 1.17855135612E-01 -4.73029136089E-02
|
|
3.5926725E+01 3.02866493020E-01 -1.20492968857E-01
|
|
1.6054612E+01 4.39161618832E-01 -1.70523737575E-01
|
|
7.3561042E+00 2.90483757296E-01 -2.18200378265E-03
|
|
3.1617136E+00 5.30237408943E-02 4.03087530910E-01
|
|
1.3081358E+00 -1.00212074375E-03 5.29118053302E-01
|
|
4.9174938E-01 8.67172656643E-04 2.12503308708E-01
|
|
2.1587124E-01 -3.35402960212E-04 8.37962049277E-03
|
|
Sb d
|
|
1.3081358E+00 1.00000000000E+00
|
|
Sb d
|
|
4.9174938E-01 1.00000000000E+00
|
|
Sb d
|
|
2.1587124E-01 1.00000000000E+00
|
|
Sb d
|
|
7.8179474E-02 1.00000000000E+00
|
|
Sb f
|
|
2.2395290E+00 1.00000000000E+00
|
|
Sb f
|
|
9.2010167E-01 1.00000000000E+00
|
|
end
|
|
basis "Te_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Te s
|
|
6.9377066E+06 2.47110465108E-05 -8.01445638196E-06 3.55835338434E-06 -1.58455433484E-06 5.17761091815E-07
|
|
1.1297070E+06 1.83851226664E-04 -5.96390891818E-05 2.64314482117E-05 -1.17899801546E-05 3.85388834732E-06
|
|
2.6741383E+05 9.33529210129E-04 -3.03118028326E-04 1.34704548221E-04 -5.99455264331E-05 1.95846122123E-05
|
|
7.7588491E+04 3.83271358931E-03 -1.24797479532E-03 5.52941153031E-04 -2.46853019089E-04 8.07058565228E-05
|
|
2.5735899E+04 1.35185415573E-02 -4.43841809809E-03 1.97724045597E-03 -8.79480412462E-04 2.87298478891E-04
|
|
9.4048836E+03 4.17972517963E-02 -1.40134707073E-02 6.22845871783E-03 -2.78557367006E-03 9.11050808743E-04
|
|
3.7014848E+03 1.11603889351E-01 -3.93662138490E-02 1.77389149075E-02 -7.89812907389E-03 2.58046741760E-03
|
|
1.5445259E+03 2.42238965103E-01 -9.56020470586E-02 4.34274702543E-02 -1.95494450192E-02 6.40221404041E-03
|
|
6.7503625E+02 3.70124795843E-01 -1.85313208817E-01 8.82855951409E-02 -3.96283764957E-02 1.29662655076E-02
|
|
3.0416445E+02 2.98001643885E-01 -2.17303923710E-01 1.08693663387E-01 -5.04902596019E-02 1.66401380589E-02
|
|
1.3173100E+02 6.86408527660E-02 7.97224967073E-02 -4.39833112409E-02 2.28793217840E-02 -7.72219594000E-03
|
|
6.5147904E+01 -5.14926131568E-03 5.80278753309E-01 -4.86924201498E-01 2.41919288075E-01 -8.06493057257E-02
|
|
3.1554441E+01 2.85575589247E-03 4.57930039241E-01 -4.89316279731E-01 2.84138588032E-01 -9.81357629116E-02
|
|
1.2903581E+01 -1.44188038063E-03 5.94361085028E-02 5.94071329162E-01 -4.88700826263E-01 1.81432164723E-01
|
|
6.5171306E+00 7.67857580137E-04 -8.57332139997E-03 7.24149262868E-01 -8.28989811506E-01 3.25001552590E-01
|
|
2.4405764E+00 -3.10158382372E-04 2.46786894820E-03 7.61429515129E-02 6.90827188445E-01 -3.65471914789E-01
|
|
1.1389815E+00 1.38246805407E-04 -1.12325020812E-03 -8.88155265725E-03 7.53596371587E-01 -5.77592132308E-01
|
|
2.6013268E-01 -3.48841073124E-05 2.64563643431E-04 1.92670490755E-03 3.12412881891E-02 7.48900501609E-01
|
|
1.0199548E-01 1.38426205830E-05 -1.03071453740E-04 -7.65006925459E-04 -6.74437962040E-03 5.20586595145E-01
|
|
Te s
|
|
1.1389815E+00 1.00000000000E+00
|
|
Te s
|
|
1.0199548E-01 1.00000000000E+00
|
|
Te s
|
|
3.6280012E-02 1.00000000000E+00
|
|
Te p
|
|
1.9582961E+04 4.48613026591E-04 -2.07364473779E-04 8.88809045813E-05 -2.47709965669E-05
|
|
4.6406713E+03 3.90020916413E-03 -1.81795866213E-03 7.84960103808E-04 -2.16756218938E-04
|
|
1.5049248E+03 2.12619853461E-02 -1.00019303908E-02 4.30140424814E-03 -1.19962855584E-03
|
|
5.7301194E+02 8.28232134466E-02 -4.03048821794E-02 1.75561647243E-02 -4.85232571584E-03
|
|
2.4122150E+02 2.28194036942E-01 -1.16749226761E-01 5.10066176265E-02 -1.42871185093E-02
|
|
1.0827187E+02 3.98073797133E-01 -2.21559853034E-01 9.96672262009E-02 -2.75386585374E-02
|
|
5.0600474E+01 3.46667498853E-01 -1.58211724602E-01 6.45475318943E-02 -1.85570363770E-02
|
|
2.3242003E+01 9.74574108655E-02 2.88432112841E-01 -1.75745117156E-01 5.36681377592E-02
|
|
1.1111511E+01 -2.76953295541E-04 6.06571626639E-01 -4.30676364922E-01 1.24614572445E-01
|
|
5.3093866E+00 2.23141919845E-03 2.44864952773E-01 1.15250433799E-02 -6.87577141101E-03
|
|
2.4110319E+00 -1.08996737809E-03 1.39293026466E-02 6.78554911962E-01 -2.84891600001E-01
|
|
1.0554238E+00 3.25965306351E-04 1.46332498901E-03 4.32418555094E-01 -1.37132961531E-01
|
|
2.8896803E-01 -9.29507011024E-05 -2.32575800187E-04 2.56124940669E-02 5.93306210642E-01
|
|
9.4036305E-02 3.18904638547E-05 5.79555038901E-05 -2.80653373917E-03 5.55511574145E-01
|
|
Te p
|
|
1.0554238E+00 1.00000000000E+00
|
|
Te p
|
|
9.4036305E-02 1.00000000000E+00
|
|
Te p
|
|
2.8540848E-02 1.00000000000E+00
|
|
Te d
|
|
7.8625448E+02 3.05925787850E-03 -1.23831084053E-03
|
|
2.3668541E+02 2.58394656778E-02 -1.03795875738E-02
|
|
9.0580378E+01 1.13709300962E-01 -4.71567589465E-02
|
|
3.8742245E+01 2.96424457556E-01 -1.22150669476E-01
|
|
1.7374565E+01 4.37768733821E-01 -1.76275652671E-01
|
|
7.9998717E+00 2.97864009224E-01 -1.07198737750E-02
|
|
3.4744051E+00 5.72121559325E-02 4.02478295782E-01
|
|
1.4598575E+00 -9.53315769260E-04 5.34010977335E-01
|
|
5.5843638E-01 9.31166131385E-04 2.05592508823E-01
|
|
2.5455410E-01 -3.73577803769E-04 7.43846781551E-03
|
|
Te d
|
|
1.4598575E+00 1.00000000000E+00
|
|
Te d
|
|
5.5843638E-01 1.00000000000E+00
|
|
Te d
|
|
2.5455410E-01 1.00000000000E+00
|
|
Te d
|
|
9.9043816E-02 1.00000000000E+00
|
|
Te f
|
|
2.4802089E+00 1.00000000000E+00
|
|
Te f
|
|
1.0834356E+00 1.00000000000E+00
|
|
end
|
|
basis "I_dyall_nrpcapvdz_fi" SPHERICAL
|
|
I s
|
|
2.3803047E+05 4.48630964959E-04 -1.45713957305E-04 6.75434445945E-05 -2.94015368966E-05 9.95153871408E-06
|
|
1.1814160E+06 2.25433464884E-04 -7.32247246647E-05 3.26569131901E-05 -1.47119881678E-05 5.00163725932E-06
|
|
2.7997443E+05 5.02200877451E-04 -1.63411600868E-04 7.07589196697E-05 -3.27368660252E-05 1.11665316051E-05
|
|
8.1290890E+04 3.69964674161E-03 -1.20639405981E-03 5.35885280758E-04 -2.42425284706E-04 8.24613582563E-05
|
|
2.6977421E+04 1.34392868720E-02 -4.41723694162E-03 1.97640203834E-03 -8.89447770124E-04 3.02353590463E-04
|
|
9.8622148E+03 4.12539421657E-02 -1.38482433192E-02 6.17931574997E-03 -2.79685662647E-03 9.51476798619E-04
|
|
3.8825829E+03 1.10542204949E-01 -3.90085910586E-02 1.76480258312E-02 -7.95272871020E-03 2.70426479633E-03
|
|
1.6204869E+03 2.40197777108E-01 -9.47950198758E-02 4.32328136321E-02 -1.96934548513E-02 6.70742999434E-03
|
|
7.0841772E+02 3.69191596299E-01 -1.84337558871E-01 8.81423496575E-02 -4.00516213670E-02 1.36441357058E-02
|
|
3.1940826E+02 3.00201470921E-01 -2.18618233790E-01 1.09775818367E-01 -5.15852951804E-02 1.76690284767E-02
|
|
1.3911676E+02 7.08955388550E-02 7.13327136111E-02 -3.91382701055E-02 2.07387000868E-02 -7.23552071528E-03
|
|
6.8666860E+01 -4.87934051592E-03 5.76758534253E-01 -4.83696493225E-01 2.43510792506E-01 -8.46863138203E-02
|
|
3.3234943E+01 2.83863931846E-03 4.66024488273E-01 -5.01622385398E-01 2.94693832647E-01 -1.05752480622E-01
|
|
1.3611907E+01 -1.46234541693E-03 6.20731876534E-02 5.84233665862E-01 -4.88424608352E-01 1.88673589526E-01
|
|
6.9074740E+00 7.94527053178E-04 -9.17809502057E-03 7.32646019664E-01 -8.51402369101E-01 3.50895822519E-01
|
|
2.6212046E+00 -3.30309602105E-04 2.71118018157E-03 8.04480755882E-02 6.79106441907E-01 -3.80420866915E-01
|
|
1.2432214E+00 1.50103807169E-04 -1.24788771221E-03 -9.47985145715E-03 7.72041687819E-01 -6.19398225307E-01
|
|
2.9836641E-01 -3.82833499778E-05 2.98618988160E-04 2.00905819712E-03 3.39434461391E-02 7.65441436868E-01
|
|
1.1785645E-01 1.48065907255E-05 -1.12846521397E-04 -7.89696292865E-04 -6.76683123619E-03 5.25687618160E-01
|
|
I s
|
|
1.2432214E+00 1.00000000000E+00
|
|
I s
|
|
1.1785645E-01 1.00000000000E+00
|
|
I s
|
|
4.1613213E-02 1.00000000000E+00
|
|
I p
|
|
2.0268857E+04 4.52697157009E-04 -2.10289886801E-04 9.15425237656E-05 -2.70920744607E-05
|
|
4.8032261E+03 3.93536176372E-03 -1.84399299894E-03 8.08200065584E-04 -2.36926659338E-04
|
|
1.5576518E+03 2.14523652367E-02 -1.01433608177E-02 4.43076775954E-03 -1.31225809546E-03
|
|
5.9311947E+02 8.35197285595E-02 -4.08757655855E-02 1.80762842938E-02 -5.30437624057E-03
|
|
2.4971069E+02 2.29783033660E-01 -1.18254373339E-01 5.25024548182E-02 -1.56210768224E-02
|
|
1.1211036E+02 3.99260993833E-01 -2.23742984635E-01 1.02215325380E-01 -2.99885140459E-02
|
|
5.2412616E+01 3.44921246806E-01 -1.56312935074E-01 6.45937171749E-02 -1.97492421879E-02
|
|
2.4055080E+01 9.55537050940E-02 2.97752060965E-01 -1.85832628406E-01 6.05019596513E-02
|
|
1.1520683E+01 -6.54390922151E-04 6.08100102531E-01 -4.40395487302E-01 1.35618803049E-01
|
|
5.4890909E+00 2.29642684567E-03 2.35880510536E-01 3.16731667024E-02 -1.46275850477E-02
|
|
2.5275254E+00 -1.17114517406E-03 1.17278591005E-02 6.86734484371E-01 -3.13976364447E-01
|
|
1.1305384E+00 3.68673175109E-04 1.78694590064E-03 4.14121656344E-01 -1.33394657394E-01
|
|
3.2912018E-01 -1.05603864652E-04 -3.40560955290E-04 2.47340537877E-02 6.15826608842E-01
|
|
1.0845846E-01 3.53200246467E-05 8.13030505120E-05 -2.05417634495E-03 5.38314838788E-01
|
|
I p
|
|
1.1305384E+00 1.00000000000E+00
|
|
I p
|
|
1.0845846E-01 1.00000000000E+00
|
|
I p
|
|
3.3223771E-02 1.00000000000E+00
|
|
I d
|
|
8.4108949E+02 2.92054530605E-03 -1.21704142848E-03
|
|
2.5326571E+02 2.48193505756E-02 -1.02706214802E-02
|
|
9.7044728E+01 1.10193359733E-01 -4.70511978145E-02
|
|
4.1585768E+01 2.90872312030E-01 -1.23673840865E-01
|
|
1.8708897E+01 4.36425444183E-01 -1.81505491437E-01
|
|
8.6517703E+00 3.04029399029E-01 -1.81366179469E-02
|
|
3.7922777E+00 6.09059284104E-02 4.02388468019E-01
|
|
1.6149608E+00 -8.79609185025E-04 5.38131805009E-01
|
|
6.2652245E-01 9.77450286830E-04 1.99460833487E-01
|
|
2.9441199E-01 -4.04965444239E-04 6.71849752747E-03
|
|
I d
|
|
1.6149608E+00 1.00000000000E+00
|
|
I d
|
|
6.2652245E-01 1.00000000000E+00
|
|
I d
|
|
2.9441199E-01 1.00000000000E+00
|
|
I d
|
|
1.2197175E-01 1.00000000000E+00
|
|
I f
|
|
2.7208887E+00 1.00000000000E+00
|
|
I f
|
|
1.2573951E+00 1.00000000000E+00
|
|
end
|
|
basis "Tl_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Tl s
|
|
1.8623969E+07 1.68647173377E-05 -5.62182716079E-06 2.67109352035E-06 -1.33679950184E-06 5.80550757671E-07 -1.66388534784E-0
|
|
3.6867955E+06 1.14440180699E-04 -3.81742446770E-05 1.81611496401E-05 -9.07654172011E-06 3.94468399460E-06 -1.13107492363E-0
|
|
9.6378590E+05 5.35200827347E-04 -1.78517659461E-04 8.47957799201E-05 -4.24570334577E-05 1.84343643300E-05 -5.28263952305E-0
|
|
2.9791376E+05 2.07087980106E-03 -6.92586108098E-04 3.29763266902E-04 -1.64742880554E-04 7.16176577051E-05 -2.05385715812E-0
|
|
1.0338698E+05 7.02260562896E-03 -2.35780627997E-03 1.12056731300E-03 -5.61512093586E-04 2.43747212300E-04 -6.98377373746E-0
|
|
3.9115255E+04 2.13346862428E-02 -7.26162755131E-03 3.46869827831E-03 -1.73296357501E-03 7.53720300190E-04 -2.16201344242E-0
|
|
1.5831221E+04 5.81212206825E-02 -2.03343887940E-02 9.72003225213E-03 -4.88178041362E-03 2.11914007969E-03 -6.07069430646E-0
|
|
6.7653929E+03 1.37896748895E-01 -5.15603771955E-02 2.50120282651E-02 -1.25291466187E-02 5.45655235823E-03 -1.56588171036E-0
|
|
3.0236823E+03 2.65467096723E-01 -1.13230722738E-01 5.57964644967E-02 -2.82790908720E-02 1.22901700732E-02 -3.52041268480E-0
|
|
1.4021816E+03 3.55756802620E-01 -1.98148301556E-01 1.02917282474E-01 -5.22621129254E-02 2.28782455502E-02 -6.57512540209E-0
|
|
6.6607727E+02 2.50551579639E-01 -1.95216269430E-01 1.08222226306E-01 -5.71284487418E-02 2.49203726788E-02 -7.12949801817E-0
|
|
3.0047853E+02 5.09737177669E-02 1.46097157910E-01 -9.97000146919E-02 5.69518741601E-02 -2.48895731044E-02 7.08589355304E-0
|
|
1.5516535E+02 -4.81009345193E-03 5.79697585815E-01 -5.63408357360E-01 3.29458428376E-01 -1.50228666980E-01 4.35756091243E-0
|
|
7.9776475E+01 2.66433884997E-03 4.12430208222E-01 -4.88225963054E-01 3.39403124727E-01 -1.57194910094E-01 4.52968186846E-0
|
|
3.7180980E+01 -1.48042799592E-03 5.56759238307E-02 6.47420214667E-01 -6.80015528674E-01 3.46387653175E-01 -1.01466417643E-0
|
|
1.9582277E+01 8.36652763739E-04 -6.06394835377E-03 7.22465778717E-01 -9.40748727775E-01 5.33361179995E-01 -1.61828626754E-0
|
|
8.6490359E+00 -4.11930179847E-04 2.05986795593E-03 9.74682538897E-02 6.77832622856E-01 -5.44685714892E-01 1.77096609034E-0
|
|
4.4732684E+00 2.09282303976E-04 -1.05829281873E-03 -9.26301775131E-03 8.57938379076E-01 -9.76486275420E-01 3.33344915061E-0
|
|
1.5727172E+00 -7.22801425180E-05 3.49463683850E-04 2.35674395485E-03 6.50867816769E-02 8.01629595114E-01 -3.72912524293E-0
|
|
7.2742584E-01 3.04568168181E-05 -1.39221887471E-04 -1.04723151116E-03 -9.11224125841E-03 6.88041335589E-01 -4.48268881708E-0
|
|
1.4401137E-01 -7.03205700007E-06 3.24544957199E-05 2.17284102377E-04 1.79920859892E-03 2.22918270830E-02 6.84508247253E-0
|
|
5.4696933E-02 2.93093129703E-06 -1.35273357203E-05 -9.00146200380E-05 -7.21763599377E-04 -5.74500293208E-03 5.29516827563E-0
|
|
Tl s
|
|
7.2742584E-01 1.00000000000E+00
|
|
Tl s
|
|
5.4696933E-02 1.00000000000E+00
|
|
Tl s
|
|
1.8242201E-02 1.00000000000E+00
|
|
Tl p
|
|
8.4903516E+04 1.72098449068E-04 -8.70148033106E-05 4.32026021604E-05 -1.76142568533E-05 3.78693976251E-06
|
|
2.0108565E+04 1.52146487886E-03 -7.68944872904E-04 3.82314623617E-04 -1.56821026161E-04 3.35847538049E-05
|
|
6.5288090E+03 8.60354772143E-03 -4.39988138690E-03 2.19043158083E-03 -8.93651702704E-04 1.92138438294E-04
|
|
2.4952142E+03 3.63317949020E-02 -1.88780002977E-02 9.44820522333E-03 -3.88142717278E-03 8.31402156855E-04
|
|
1.0578546E+03 1.16828280467E-01 -6.34392591765E-02 3.20343569065E-02 -1.31065271620E-02 2.81987034305E-03
|
|
4.8183325E+02 2.71243518658E-01 -1.56658923797E-01 8.05180307216E-02 -3.33184345547E-02 7.13711517188E-03
|
|
2.3099156E+02 3.94879011269E-01 -2.47109055458E-01 1.29389247832E-01 -5.31537973807E-02 1.14806838314E-02
|
|
1.1460187E+02 2.80734657666E-01 -9.18998032291E-02 3.43455113712E-02 -1.38672989324E-02 2.79954914889E-03
|
|
5.6345780E+01 6.33492641626E-02 4.13360837128E-01 -3.30488786694E-01 1.52576441580E-01 -3.28751456859E-02
|
|
2.8858154E+01 -5.86834945286E-04 5.61905750816E-01 -4.65766391710E-01 2.06694140833E-01 -4.57277584189E-02
|
|
1.4257420E+01 1.11080396172E-03 1.67093535904E-01 2.46704452287E-01 -1.59041389798E-01 3.80143094935E-02
|
|
7.1249109E+00 -6.96665809964E-04 2.73769241471E-03 7.28376858823E-01 -5.30952179949E-01 1.20270133434E-01
|
|
3.4904261E+00 2.98250064909E-04 2.63294048038E-03 2.59432549596E-01 -2.98759698265E-02 4.80050035571E-03
|
|
1.5777429E+00 -1.15465548021E-04 -1.01114345310E-03 1.07363497719E-02 7.22851714825E-01 -2.23040523113E-01
|
|
6.6465131E-01 4.02297617513E-05 2.58126164785E-04 1.18890093590E-03 4.38579871519E-01 -1.14353330319E-01
|
|
1.5479093E-01 -8.93971757394E-06 -6.73137562809E-05 -1.63354177525E-04 2.24340823985E-02 4.90445605322E-01
|
|
4.8201891E-02 3.18474296999E-06 2.39823695264E-05 5.17012829681E-05 -3.63705651168E-03 6.39941451537E-01
|
|
Tl p
|
|
6.6465131E-01 1.00000000000E+00
|
|
Tl p
|
|
4.8201891E-02 1.00000000000E+00
|
|
Tl p
|
|
1.2384082E-02 1.00000000000E+00
|
|
Tl d
|
|
4.4351057E+03 6.58500809504E-04 -3.41051878317E-04 1.13788548071E-04
|
|
1.3418293E+03 6.26968079375E-03 -3.28796564965E-03 1.10564591020E-03
|
|
5.2396706E+02 3.44059604908E-02 -1.81790339292E-02 6.09393330804E-03
|
|
2.3190630E+02 1.23315532452E-01 -6.69450273905E-02 2.26536790538E-02
|
|
1.1060211E+02 2.88837346390E-01 -1.58508583500E-01 5.34736890282E-02
|
|
5.4985007E+01 4.06777301391E-01 -2.10275233103E-01 7.06954784898E-02
|
|
2.8038853E+01 2.77550578003E-01 -7.34104877680E-03 -1.13890970183E-02
|
|
1.4122437E+01 6.84555849596E-02 3.98517642496E-01 -1.68815014843E-01
|
|
7.0047966E+00 3.34975102838E-03 5.04089751490E-01 -2.11234202686E-01
|
|
3.4026123E+00 6.22422848134E-04 1.94071871054E-01 8.90695475369E-02
|
|
1.5589903E+00 -1.63105638327E-04 1.55624058254E-02 4.68534506800E-01
|
|
6.6349200E-01 7.26543007977E-05 7.99189359933E-04 4.72670183119E-01
|
|
2.5380659E-01 -3.76739357129E-05 -2.82804975597E-04 1.67247772153E-01
|
|
1.3143792E-01 1.64720873054E-05 1.25639945589E-04 5.15827597160E-03
|
|
Tl d
|
|
6.6349200E-01 1.00000000000E+00
|
|
Tl d
|
|
2.5380659E-01 1.00000000000E+00
|
|
Tl d
|
|
1.3143792E-01 1.00000000000E+00
|
|
Tl d
|
|
4.0441552E-02 1.00000000000E+00
|
|
Tl f
|
|
4.6883901E+02 1.99755457996E-03
|
|
1.6331607E+02 1.73462470557E-02
|
|
6.9830068E+01 7.63484321728E-02
|
|
3.2496980E+01 2.06504285077E-01
|
|
1.5735686E+01 3.47565498352E-01
|
|
7.6001533E+00 3.75972614736E-01
|
|
3.5619156E+00 2.34780461582E-01
|
|
1.4998623E+00 5.97438791381E-02
|
|
Tl f
|
|
1.4998623E+00 1.00000000000E+00
|
|
Tl f
|
|
5.1314040E-01 1.00000000000E+00
|
|
end
|
|
basis "Pb_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Pb s
|
|
1.8891235E+07 1.69341824282E-05 -5.64932534437E-06 2.68677231890E-06 -1.34947567244E-06 5.93446714603E-07 -1.82946677859E-0
|
|
3.7642465E+06 1.14512234698E-04 -3.82181305840E-05 1.82099536570E-05 -9.13340848157E-06 4.03298290391E-06 -1.25278345314E-0
|
|
9.8776115E+05 5.33790595558E-04 -1.78168679623E-04 8.47376615459E-05 -4.25722609299E-05 1.87452669089E-05 -5.79437957670E-0
|
|
3.0607113E+05 2.06080916203E-03 -6.89597503676E-04 3.28794561756E-04 -1.64859691260E-04 7.27585330959E-05 -2.25698557477E-0
|
|
1.0638369E+05 6.97982934365E-03 -2.34495641994E-03 1.11595921491E-03 -5.61091317951E-04 2.47115525120E-04 -7.64479128281E-0
|
|
4.0284688E+04 2.11945876359E-02 -7.21727110986E-03 3.45213215544E-03 -1.73098814309E-03 7.64102422007E-04 -2.36927724848E-0
|
|
1.6314022E+04 5.77245028198E-02 -2.02046379997E-02 9.67096083379E-03 -4.87357548371E-03 2.14682104559E-03 -6.64336244201E-0
|
|
6.9754710E+03 1.36990784825E-01 -5.12170287378E-02 2.48771238418E-02 -1.25071597772E-02 5.52760965234E-03 -1.71416923878E-0
|
|
3.1190586E+03 2.64134613380E-01 -1.12587964881E-01 5.55475568328E-02 -2.82470560562E-02 1.24592890444E-02 -3.85626217761E-0
|
|
1.4469036E+03 3.55441725950E-01 -1.97474541152E-01 1.02665575469E-01 -5.23295939445E-02 2.32443734826E-02 -7.21734829901E-0
|
|
6.8753880E+02 2.52369730307E-01 -1.96601491918E-01 1.09092361447E-01 -5.77531270796E-02 2.55803796983E-02 -7.91247794767E-0
|
|
3.1103790E+02 5.22067320766E-02 1.39396033543E-01 -9.50052091006E-02 5.44567841634E-02 -2.41706081834E-02 7.44707764738E-0
|
|
1.6071157E+02 -4.73597082885E-03 5.77162766671E-01 -5.59259916430E-01 3.28229168583E-01 -1.51849407223E-01 4.75735457553E-0
|
|
8.2609017E+01 2.66343834830E-03 4.19019519368E-01 -4.98510546243E-01 3.46873902109E-01 -1.63341553941E-01 5.09790401538E-0
|
|
3.8481657E+01 -1.48905093041E-03 5.78224233404E-02 6.36584287373E-01 -6.70486155060E-01 3.47437681208E-01 -1.10299488455E-0
|
|
2.0302922E+01 8.51261022759E-04 -6.40792577444E-03 7.30818740044E-01 -9.57404995121E-01 5.51609475396E-01 -1.81011090471E-0
|
|
8.9977760E+00 -4.28026546769E-04 2.23506102264E-03 1.01350179013E-01 6.62374566927E-01 -5.41556112730E-01 1.90846073842E-0
|
|
4.6848731E+00 2.22653316764E-04 -1.16491251810E-03 -9.91671492973E-03 8.71488498816E-01 -1.01390913563E+00 3.78317482094E-0
|
|
1.6829695E+00 -8.02460770692E-05 4.00805356686E-04 2.61071683305E-03 7.02358951552E-02 7.83837611608E-01 -4.01619420519E-0
|
|
7.9659423E-01 3.48404416131E-05 -1.65039399010E-04 -1.18536523713E-03 -9.91086221206E-03 7.18278534892E-01 -5.13239230608E-0
|
|
1.7257048E-01 -8.29292126111E-06 3.95163086390E-05 2.54895532611E-04 1.96625068372E-03 2.51226826754E-02 7.23879819698E-0
|
|
6.6934672E-02 3.35346892225E-06 -1.60054477502E-05 -1.01778220581E-04 -7.68705091736E-04 -5.91095123921E-03 5.22690800094E-0
|
|
Pb s
|
|
7.9659423E-01 1.00000000000E+00
|
|
Pb s
|
|
6.6934672E-02 1.00000000000E+00
|
|
Pb s
|
|
2.3695417E-02 1.00000000000E+00
|
|
Pb p
|
|
8.9372874E+04 1.64446591848E-04 -8.32773837927E-05 4.15327019591E-05 -1.72614852338E-05 4.27617713186E-06
|
|
2.1166564E+04 1.45449245723E-03 -7.36336375543E-04 3.67512524604E-04 -1.53698318281E-04 3.78942267118E-05
|
|
6.8724860E+03 8.23515307339E-03 -4.21702406130E-03 2.10871004721E-03 -8.76981108024E-04 2.17263744794E-04
|
|
2.6268204E+03 3.48699033482E-02 -1.81373812901E-02 9.11130367981E-03 -3.81617707343E-03 9.41069729332E-04
|
|
1.1138311E+03 1.12752515733E-01 -6.12282371055E-02 3.10487742914E-02 -1.29493991553E-02 3.21049806583E-03
|
|
5.0750018E+02 2.64567596875E-01 -1.52714011954E-01 7.87419158604E-02 -3.32193466783E-02 8.19162494754E-03
|
|
2.4338980E+02 3.92923888293E-01 -2.46040338664E-01 1.29482122656E-01 -5.42401554982E-02 1.35074867747E-02
|
|
1.2081366E+02 2.89185698096E-01 -1.05524241282E-01 4.28093016565E-02 -1.78323537846E-02 4.17189063001E-03
|
|
5.9503848E+01 6.91241145472E-02 3.92601688094E-01 -3.14740443678E-01 1.48436440273E-01 -3.67854286556E-02
|
|
3.0566269E+01 -4.42006050267E-04 5.69825427299E-01 -4.79733955008E-01 2.18126385563E-01 -5.58327375026E-02
|
|
1.5242943E+01 1.28379271077E-03 1.82295846581E-01 2.04294470688E-01 -1.37817003508E-01 3.89208623102E-02
|
|
7.6526142E+00 -8.00091656378E-04 5.00549422861E-03 7.30482062954E-01 -5.43546134644E-01 1.41947175959E-01
|
|
3.7964556E+00 3.48704030577E-04 2.53305388698E-03 2.87093535213E-01 -7.05816871290E-02 1.83575968803E-02
|
|
1.7171991E+00 -1.36375129215E-04 -9.77763805159E-04 1.50302889554E-02 7.22309200264E-01 -2.65194724773E-01
|
|
7.3900065E-01 4.91510948587E-05 2.54270267941E-04 8.74727922954E-04 4.56833089997E-01 -1.37773756366E-01
|
|
1.8457538E-01 -1.15430257460E-05 -6.98532648547E-05 -1.09411467533E-04 2.45286711125E-02 5.48954711612E-01
|
|
5.9719133E-02 4.05941015799E-06 2.48644488845E-05 2.75592437939E-05 -3.55396716017E-03 5.91174398690E-01
|
|
Pb p
|
|
7.3900065E-01 1.00000000000E+00
|
|
Pb p
|
|
5.9719133E-02 1.00000000000E+00
|
|
Pb p
|
|
1.7559345E-02 1.00000000000E+00
|
|
Pb d
|
|
4.7253332E+03 6.08151825706E-04 -3.16991071231E-04 1.10399447061E-04
|
|
1.4298499E+03 5.81047438043E-03 -3.06586986093E-03 1.07709733504E-03
|
|
5.5853227E+02 3.21293876395E-02 -1.70772624747E-02 5.97671075917E-03
|
|
2.4742919E+02 1.16520260561E-01 -6.35976825943E-02 2.24829661170E-02
|
|
1.1817925E+02 2.78256709285E-01 -1.53793500011E-01 5.41859390469E-02
|
|
5.8874763E+01 4.03770700080E-01 -2.12318728794E-01 7.47830761643E-02
|
|
3.0125180E+01 2.90094808644E-01 -2.86357480679E-02 -3.50911380197E-03
|
|
1.5258381E+01 7.76011581700E-02 3.76401935228E-01 -1.68014277905E-01
|
|
7.6204479E+00 4.30457654629E-03 5.11853685905E-01 -2.27682129711E-01
|
|
3.7467572E+00 7.06268338501E-04 2.13869524527E-01 6.72696270721E-02
|
|
1.7364209E+00 -1.93692889471E-04 2.01258608293E-02 4.71550778148E-01
|
|
7.5444283E-01 8.96325378470E-05 5.85361117895E-04 4.82441348409E-01
|
|
2.9525074E-01 -4.79229737690E-05 -1.72804560531E-04 1.60060480732E-01
|
|
1.5871753E-01 2.14161732702E-05 7.26058707962E-05 4.40900173131E-03
|
|
Pb d
|
|
7.5444283E-01 1.00000000000E+00
|
|
Pb d
|
|
2.9525074E-01 1.00000000000E+00
|
|
Pb d
|
|
1.5871753E-01 1.00000000000E+00
|
|
Pb d
|
|
5.5473501E-02 1.00000000000E+00
|
|
Pb f
|
|
4.9541843E+02 1.90536868635E-03
|
|
1.7273353E+02 1.66643563013E-02
|
|
7.3972102E+01 7.41562042978E-02
|
|
3.4500223E+01 2.02808017892E-01
|
|
1.6763403E+01 3.45706219091E-01
|
|
8.1368947E+00 3.77648039115E-01
|
|
3.8410555E+00 2.36681969153E-01
|
|
1.6376618E+00 5.95968158860E-02
|
|
Pb f
|
|
1.6376618E+00 1.00000000000E+00
|
|
Pb f
|
|
6.2539101E-01 1.00000000000E+00
|
|
end
|
|
basis "Bi_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Bi s
|
|
1.9498282E+07 1.65553217230E-05 -5.52574982911E-06 2.63240862607E-06 -1.32662844310E-06 5.93067408648E-07 -1.94621649122E-0
|
|
3.9208587E+06 1.11576152157E-04 -3.72606340813E-05 1.77745042705E-05 -8.94587912479E-06 4.00178066481E-06 -1.31359614646E-0
|
|
1.0338384E+06 5.17853002399E-04 -1.72958029684E-04 8.23721433348E-05 -4.15299595532E-05 1.85625018348E-05 -6.09098604259E-0
|
|
3.2138407E+05 1.99463155534E-03 -6.67752052222E-04 3.18799735812E-04 -1.60392821877E-04 7.17660878846E-05 -2.35597910778E-0
|
|
1.1188309E+05 6.75016592588E-03 -2.26900368121E-03 1.08117949797E-03 -5.45511623996E-04 2.43781944304E-04 -7.99855942342E-0
|
|
4.2398017E+04 2.05152701155E-02 -6.98542217837E-03 3.34555045859E-03 -1.68333483642E-03 7.53508585673E-04 -2.47402673879E-0
|
|
1.7162883E+04 5.60543550702E-02 -1.96114240891E-02 9.39735692858E-03 -4.75179465580E-03 2.12366245822E-03 -6.96735988518E-0
|
|
7.3302154E+03 1.33770276039E-01 -4.98940626097E-02 2.42580602315E-02 -1.22382405704E-02 5.48498999358E-03 -1.80151440943E-0
|
|
3.2722913E+03 2.60322020936E-01 -1.10471243210E-01 5.45286632948E-02 -2.78166103040E-02 1.24480732686E-02 -4.08444805690E-0
|
|
1.5149646E+03 3.55621950047E-01 -1.95676609352E-01 1.01713395945E-01 -5.20213212056E-02 2.34305766349E-02 -7.70496824466E-0
|
|
7.1857076E+02 2.58311023884E-01 -2.00725851192E-01 1.11276037696E-01 -5.90342271683E-02 2.65413280320E-02 -8.70916119211E-0
|
|
3.2647365E+02 5.55641957131E-02 1.23195011921E-01 -8.32436651016E-02 4.79482722244E-02 -2.15829220191E-02 7.06100851288E-0
|
|
1.6838783E+02 -4.52190759271E-03 5.72830653083E-01 -5.49928786215E-01 3.23391872759E-01 -1.51633688889E-01 5.03020535753E-0
|
|
8.6269281E+01 2.63920540896E-03 4.33624615618E-01 -5.18824693268E-01 3.60275532609E-01 -1.72364102119E-01 5.71499560069E-0
|
|
3.9958942E+01 -1.48681425707E-03 6.20086192806E-02 6.17924366600E-01 -6.51807080174E-01 3.43310171960E-01 -1.15844149943E-0
|
|
2.1121935E+01 8.63801051535E-04 -7.18741421154E-03 7.44444782528E-01 -9.80379454218E-01 5.73372499637E-01 -1.99455208513E-0
|
|
9.3738387E+00 -4.43692891131E-04 2.58352058248E-03 1.06783082775E-01 6.40938875746E-01 -5.33015852320E-01 1.99439296755E-0
|
|
4.9119966E+00 2.36241151031E-04 -1.35788395082E-03 -1.08300337017E-02 8.88958574550E-01 -1.05419539925E+00 4.21375449465E-0
|
|
1.7939599E+00 -8.84519404578E-05 4.84245384073E-04 2.93693454167E-03 7.59791726322E-02 7.67630490529E-01 -4.24937803394E-0
|
|
8.6768710E-01 3.94940908354E-05 -2.06147436072E-04 -1.35787370578E-03 -1.09225910849E-02 7.45782501496E-01 -5.70998207082E-0
|
|
2.0140057E-01 -9.55588733737E-06 4.99614657318E-05 2.98855627781E-04 2.14086766074E-03 2.78990476380E-02 7.53327402962E-0
|
|
7.9292176E-02 3.75730179472E-06 -1.97047121919E-05 -1.15214713257E-04 -8.19639139146E-04 -6.02353775570E-03 5.22646375783E-0
|
|
Bi s
|
|
8.6768710E-01 1.00000000000E+00
|
|
Bi s
|
|
7.9292176E-02 1.00000000000E+00
|
|
Bi s
|
|
2.8546229E-02 1.00000000000E+00
|
|
Bi p
|
|
9.3319081E+04 1.59280396036E-04 -8.07877819846E-05 4.04650613898E-05 -1.71298623440E-05 4.68125610288E-06
|
|
2.2100796E+04 1.40924632122E-03 -7.14618333069E-04 3.58068320999E-04 -1.52535109325E-04 4.14738718103E-05
|
|
7.1759270E+03 7.98612571076E-03 -4.09520401794E-03 2.05656705107E-03 -8.71172161841E-04 2.38085046847E-04
|
|
2.7429812E+03 3.38797983754E-02 -1.76442757849E-02 8.89757133686E-03 -3.79598368294E-03 1.03234928483E-03
|
|
1.1632153E+03 1.09978376073E-01 -5.97540224271E-02 3.04273711829E-02 -1.29260641920E-02 3.53538243532E-03
|
|
5.3012637E+02 2.59954171020E-01 -1.50077157546E-01 7.76560873836E-02 -3.33706532201E-02 9.07544952018E-03
|
|
2.5431724E+02 3.91364485710E-01 -2.45265932840E-01 1.29679990004E-01 -5.53498056021E-02 1.52087447289E-02
|
|
1.2629361E+02 2.94883701445E-01 -1.14657334051E-01 4.85682751267E-02 -2.07052881474E-02 5.37219356163E-03
|
|
6.2303577E+01 7.32993257762E-02 3.78019266483E-01 -3.04332164287E-01 1.46465382691E-01 -4.00409630171E-02
|
|
3.2079318E+01 -2.80784011956E-04 5.74469108900E-01 -4.88935277259E-01 2.27324562507E-01 -6.43206193657E-02
|
|
1.6100910E+01 1.39929456779E-03 1.93259116079E-01 1.75644159594E-01 -1.24178219986E-01 3.94379952864E-02
|
|
8.1102960E+00 -8.72024978296E-04 6.79377894924E-03 7.31467782850E-01 -5.56072971425E-01 1.60853325292E-01
|
|
4.0554747E+00 3.87350903178E-04 2.45186987205E-03 3.05268045967E-01 -9.71147410498E-02 2.90969407004E-02
|
|
1.8453746E+00 -1.54697888387E-04 -9.68105839944E-04 1.80480601290E-02 7.23094008121E-01 -3.00449761921E-01
|
|
8.1145351E-01 5.75794578055E-05 2.57729752157E-04 6.85254030323E-04 4.67344921746E-01 -1.57424879037E-01
|
|
2.1670391E-01 -1.40682155637E-05 -7.31349624942E-05 -8.02508512618E-05 2.63126617235E-02 5.83677714009E-01
|
|
7.1643127E-02 4.80598732019E-06 2.56864338384E-05 1.02607619757E-05 -3.24841888741E-03 5.66497452376E-01
|
|
Bi p
|
|
8.1145351E-01 1.00000000000E+00
|
|
Bi p
|
|
7.1643127E-02 1.00000000000E+00
|
|
Bi p
|
|
2.2024153E-02 1.00000000000E+00
|
|
Bi d
|
|
4.9994645E+03 5.69833416229E-04 -2.98896980996E-04 1.08084602926E-04
|
|
1.5129918E+03 5.45982127082E-03 -2.89811643362E-03 1.05766406855E-03
|
|
5.9117292E+02 3.03751823954E-02 -1.62412509965E-02 5.90253301535E-03
|
|
2.6208464E+02 1.11212937047E-01 -6.10300440544E-02 2.24120785577E-02
|
|
1.2532668E+02 2.69733840289E-01 -1.50105792355E-01 5.49371876432E-02
|
|
6.2543761E+01 4.00762543152E-01 -2.13660523424E-01 7.83183619144E-02
|
|
3.2088902E+01 2.99801509833E-01 -4.50771678743E-02 3.08472865481E-03
|
|
1.6328440E+01 8.54156374069E-02 3.58266379199E-01 -1.67649072487E-01
|
|
8.2009946E+00 5.27060408375E-03 5.16977056345E-01 -2.41639764920E-01
|
|
4.0690229E+00 7.61285347695E-04 2.29623116531E-01 5.01934901932E-02
|
|
1.9049908E+00 -2.14550126414E-04 2.40496878258E-02 4.75458798732E-01
|
|
8.4234724E-01 1.02401378933E-04 4.22320390492E-04 4.89299783164E-01
|
|
3.3520472E-01 -5.68652924327E-05 -8.84337545264E-05 1.53238435095E-01
|
|
1.8800264E-01 2.62742792486E-05 2.82003314056E-05 3.85197397193E-03
|
|
Bi d
|
|
8.4234724E-01 1.00000000000E+00
|
|
Bi d
|
|
3.3520472E-01 1.00000000000E+00
|
|
Bi d
|
|
1.8800264E-01 1.00000000000E+00
|
|
Bi d
|
|
7.1185376E-02 1.00000000000E+00
|
|
Bi f
|
|
5.2248140E+02 1.82245057448E-03
|
|
1.8232745E+02 1.60457240948E-02
|
|
7.8190974E+01 7.21435752325E-02
|
|
3.6542751E+01 1.99362655804E-01
|
|
1.7812368E+01 3.43904469891E-01
|
|
8.6858904E+00 3.79196383129E-01
|
|
4.1275979E+00 2.38482858789E-01
|
|
1.7802383E+00 5.95146019138E-02
|
|
Bi f
|
|
1.7802383E+00 1.00000000000E+00
|
|
Bi f
|
|
7.3722141E-01 1.00000000000E+00
|
|
end
|
|
basis "Po_dyall_nrpcapvdz_fi" SPHERICAL
|
|
Po s
|
|
1.9546190E+07 1.69895163717E-05 -5.67384749505E-06 2.70656259280E-06 -1.36862947286E-06 6.20264604306E-07 -2.13089991782E-0
|
|
3.9332379E+06 1.14487727823E-04 -3.82568265337E-05 1.82725449041E-05 -9.22835321164E-06 4.18494569223E-06 -1.43798131449E-0
|
|
1.0367216E+06 5.32092894102E-04 -1.77813251045E-04 8.47998037894E-05 -4.28981990144E-05 1.94379866880E-05 -6.67751239089E-0
|
|
3.2215221E+05 2.04846889264E-03 -6.86254414563E-04 3.28036784456E-04 -1.65614895646E-04 7.51223625337E-05 -2.58143576759E-0
|
|
1.1221618E+05 6.92338073681E-03 -2.32879954228E-03 1.11123906882E-03 -5.62563407499E-04 2.54862837053E-04 -8.75479112289E-0
|
|
4.2557661E+04 2.09982585835E-02 -7.15755942011E-03 3.43232817770E-03 -1.73307142644E-03 7.86454602784E-04 -2.70279345936E-0
|
|
1.7252894E+04 5.71647277003E-02 -2.00277947283E-02 9.61190917744E-03 -4.87673244775E-03 2.20951555501E-03 -7.58982142896E-0
|
|
7.3821013E+03 1.35765521892E-01 -5.07712609177E-02 2.47215855573E-02 -1.25171109093E-02 5.68744293501E-03 -1.95515694684E-0
|
|
3.3024650E+03 2.62374441100E-01 -1.11784673574E-01 5.52932603290E-02 -2.83058404626E-02 1.28419727298E-02 -4.41227163027E-0
|
|
1.5325983E+03 3.54989906975E-01 -1.96643636158E-01 1.02447805508E-01 -5.26018094784E-02 2.40225142153E-02 -8.26728443983E-0
|
|
7.2867906E+02 2.54748557287E-01 -1.98473424306E-01 1.10405169527E-01 -5.88015805515E-02 2.68036736440E-02 -9.21513117447E-0
|
|
3.3111346E+02 5.39222613295E-02 1.30333433289E-01 -8.88717503836E-02 5.12743723739E-02 -2.34249737141E-02 8.04828647183E-0
|
|
1.7120140E+02 -4.59813810868E-03 5.73636101236E-01 -5.54147252742E-01 3.27783922112E-01 -1.55981552237E-01 5.41460367859E-0
|
|
8.8003659E+01 2.65779118355E-03 4.27802203048E-01 -5.13197574223E-01 3.58530789397E-01 -1.74079504720E-01 6.05602258507E-0
|
|
4.1063204E+01 -1.50488352891E-03 6.09069706876E-02 6.20151908877E-01 -6.57555224760E-01 3.51788354419E-01 -1.24672552630E-0
|
|
2.1731252E+01 8.76917257752E-04 -6.82669605335E-03 7.43484701994E-01 -9.85631032600E-01 5.86669906171E-01 -2.13843862705E-0
|
|
9.7069952E+00 -4.57777533587E-04 2.48464157146E-03 1.08021847548E-01 6.36150257460E-01 -5.39314251118E-01 2.11583667230E-0
|
|
5.1168759E+00 2.47681908846E-04 -1.33160031592E-03 -1.09850828218E-02 8.95014826890E-01 -1.08456026372E+00 4.58986616174E-0
|
|
1.9065546E+00 -9.57504081065E-05 4.90783852579E-04 3.04762067788E-03 8.01072924602E-02 7.58659272343E-01 -4.47935545985E-0
|
|
9.3897470E-01 4.34936565003E-05 -2.12038601658E-04 -1.43202244439E-03 -1.14454150857E-02 7.68503876491E-01 -6.22234186865E-0
|
|
2.3072399E-01 -1.06044257797E-05 5.16643920431E-05 3.18953323985E-04 2.20649614668E-03 3.03583612255E-02 7.77931549229E-0
|
|
9.1850536E-02 4.05684462842E-06 -1.98751919159E-05 -1.18587264976E-04 -8.30593518714E-04 -6.01018306135E-03 5.25331092298E-0
|
|
Po s
|
|
9.3897470E-01 1.00000000000E+00
|
|
Po s
|
|
9.1850536E-02 1.00000000000E+00
|
|
Po s
|
|
3.3122032E-02 1.00000000000E+00
|
|
Po p
|
|
9.6351456E+04 1.57241918159E-04 -7.98808930691E-05 4.01750465374E-05 -1.73071158990E-05 5.09107014568E-06
|
|
2.2818732E+04 1.39141736901E-03 -7.06721810412E-04 3.55531008281E-04 -1.54114239647E-04 4.50943987516E-05
|
|
7.4090678E+03 7.88827096222E-03 -4.05123878342E-03 2.04283130252E-03 -8.80626312503E-04 2.59057932380E-04
|
|
2.8321889E+03 3.34929662335E-02 -1.74687430549E-02 8.84429476325E-03 -3.83957945295E-03 1.12374763737E-03
|
|
1.2011212E+03 1.08901674754E-01 -5.92437065892E-02 3.02911467041E-02 -1.30959590905E-02 3.85569690850E-03
|
|
5.4747430E+02 2.58178939519E-01 -1.49229910082E-01 7.75262081778E-02 -3.39021474380E-02 9.92267864228E-03
|
|
2.6269346E+02 3.90738331440E-01 -2.45237743970E-01 1.30232194312E-01 -5.65851621989E-02 1.67403036230E-02
|
|
1.3049771E+02 2.97035085148E-01 -1.18117900813E-01 5.08625257650E-02 -2.20711122038E-02 6.16527859179E-03
|
|
6.4436675E+01 7.49140318988E-02 3.73081739332E-01 -3.02110629303E-01 1.48186769410E-01 -4.36223598211E-02
|
|
3.3219180E+01 -2.22452749652E-04 5.76018655372E-01 -4.93486028369E-01 2.34118600434E-01 -7.14490764223E-02
|
|
1.6714108E+01 1.44984945813E-03 1.97151922503E-01 1.67134798649E-01 -1.22349270562E-01 4.23546601820E-02
|
|
8.4414248E+00 -9.09861103967E-04 7.29211089415E-03 7.33924205203E-01 -5.71328731018E-01 1.78654106167E-01
|
|
4.2359547E+00 4.14066704718E-04 2.47797083068E-03 3.09025943720E-01 -1.02803742573E-01 3.36763893050E-02
|
|
1.9518299E+00 -1.70787543891E-04 -1.01985366090E-03 1.86936048206E-02 7.28649731051E-01 -3.34228832508E-01
|
|
8.7687927E-01 6.52419422321E-05 2.81679221912E-04 7.38161236447E-04 4.66227275819E-01 -1.68665782110E-01
|
|
2.4871361E-01 -1.63910456925E-05 -8.05406772273E-05 -1.07318616485E-04 2.71132138764E-02 6.10926510641E-01
|
|
8.3543602E-02 5.40891948328E-06 2.78049424042E-05 1.02328424134E-05 -2.74255843155E-03 5.48493583706E-01
|
|
Po p
|
|
8.7687927E-01 1.00000000000E+00
|
|
Po p
|
|
8.3543602E-02 1.00000000000E+00
|
|
Po p
|
|
2.6189200E-02 1.00000000000E+00
|
|
Po d
|
|
5.2636705E+03 5.39234511564E-04 -2.84602613193E-04 1.06401257704E-04
|
|
1.5931671E+03 5.17886186111E-03 -2.76507202928E-03 1.04357013593E-03
|
|
6.2263993E+02 2.89604130287E-02 -1.55763544066E-02 5.85315166537E-03
|
|
2.7620407E+02 1.06892759301E-01 -5.89760730287E-02 2.23977171419E-02
|
|
1.3220457E+02 2.62637613488E-01 -1.47123930839E-01 5.56927224389E-02
|
|
6.6072729E+01 3.97884901924E-01 -2.14636701075E-01 8.14710462882E-02
|
|
3.3974724E+01 3.07589801017E-01 -5.83131065766E-02 8.78650373030E-03
|
|
1.7356332E+01 9.22218380373E-02 3.43043291981E-01 -1.67563934268E-01
|
|
8.7591977E+00 6.22403099483E-03 5.20561936303E-01 -2.53954817453E-01
|
|
4.3778371E+00 7.97780977626E-04 2.42478200115E-01 3.62812366774E-02
|
|
2.0684386E+00 -2.29030630057E-04 2.74430340287E-02 4.80013804181E-01
|
|
9.2868258E-01 1.12215252911E-04 2.95486297192E-04 4.94138620355E-01
|
|
3.7434380E-01 -6.49119737717E-05 -2.10133761106E-05 1.46929978289E-01
|
|
2.1893590E-01 3.11440691101E-05 -1.18273786950E-05 3.41881868312E-03
|
|
Po d
|
|
9.2868258E-01 1.00000000000E+00
|
|
Po d
|
|
3.7434380E-01 1.00000000000E+00
|
|
Po d
|
|
2.1893590E-01 1.00000000000E+00
|
|
Po d
|
|
8.9783780E-02 1.00000000000E+00
|
|
Po f
|
|
5.4999882E+02 1.74776256377E-03
|
|
1.9208769E+02 1.54839624766E-02
|
|
8.2482513E+01 7.02958835280E-02
|
|
3.8622427E+01 1.96157650210E-01
|
|
1.8881405E+01 3.42175275177E-01
|
|
9.2464471E+00 3.80626666132E-01
|
|
4.4210741E+00 2.40177491987E-01
|
|
1.9271995E+00 5.94642298573E-02
|
|
Po f
|
|
1.9271995E+00 1.00000000000E+00
|
|
Po f
|
|
8.4884330E-01 1.00000000000E+00
|
|
end
|
|
basis "At_dyall_nrpcapvdz_fi" SPHERICAL
|
|
At s
|
|
1.9726006E+07 1.72204053593E-05 -5.75434282145E-06 2.74847081378E-06 -1.39448106085E-06 6.40297408644E-07 -2.28385737221E-0
|
|
3.9827124E+06 1.15828861438E-04 -3.87264028920E-05 1.85201359878E-05 -9.38512695285E-06 4.31202378845E-06 -1.53816868755E-0
|
|
1.0525073E+06 5.36679213288E-04 -1.79454721863E-04 8.56926489479E-05 -4.34947117329E-05 1.99676754509E-05 -7.12204614308E-0
|
|
3.2776807E+05 2.06143283614E-03 -6.90981723316E-04 3.30711794668E-04 -1.67534192730E-04 7.69924549892E-05 -2.74653598933E-0
|
|
1.1435696E+05 6.95414286640E-03 -2.34067443105E-03 1.11835643705E-03 -5.68051368797E-04 2.60737147806E-04 -9.29977403539E-0
|
|
4.3431920E+04 2.10537914036E-02 -7.18077744719E-03 3.44781579749E-03 -1.74685892360E-03 8.03138444445E-04 -2.86521697274E-0
|
|
1.7630027E+04 5.72206029041E-02 -2.00625053595E-02 9.64137646957E-03 -4.90793850032E-03 2.25294813720E-03 -8.03597287566E-0
|
|
7.5529879E+03 1.35678696836E-01 -5.07711864037E-02 2.47535282406E-02 -1.25767746358E-02 5.78979463161E-03 -2.06601352059E-0
|
|
3.3831609E+03 2.61902450690E-01 -1.11661604240E-01 5.53086198288E-02 -2.84079360907E-02 1.30584850041E-02 -4.65931966687E-0
|
|
1.5719158E+03 3.54423575204E-01 -1.96296887525E-01 1.02397168332E-01 -5.27644205264E-02 2.44152609379E-02 -8.72081452807E-0
|
|
7.4826158E+02 2.55036670511E-01 -1.98840456149E-01 1.10764331444E-01 -5.91802275373E-02 2.73361908510E-02 -9.76575320280E-0
|
|
3.4110615E+02 5.44691640685E-02 1.26850667581E-01 -8.65464062412E-02 5.00962489198E-02 -2.31876972991E-02 8.29333756530E-0
|
|
1.7641289E+02 -4.46032621339E-03 5.71967266711E-01 -5.52036687210E-01 3.27805802488E-01 -1.58108433633E-01 5.69501579930E-0
|
|
9.0705036E+01 2.61876801527E-03 4.31412164120E-01 -5.19368081479E-01 3.63724202170E-01 -1.79103419459E-01 6.48357197803E-0
|
|
4.2370404E+01 -1.49147977651E-03 6.22810190336E-02 6.12789537061E-01 -6.52149094212E-01 3.54082253872E-01 -1.30688747697E-0
|
|
2.2456196E+01 8.75855582448E-04 -7.00770101147E-03 7.49062160415E-01 -9.98594694754E-01 6.03903130403E-01 -2.28667192712E-0
|
|
1.0068178E+01 -4.64874967268E-04 2.59897806891E-03 1.11157286472E-01 6.24457431079E-01 -5.39268869572E-01 2.19859542742E-0
|
|
5.3379916E+00 2.55966500535E-04 -1.41071446364E-03 -1.15006191768E-02 9.05539670260E-01 -1.11819387776E+00 4.96494236801E-0
|
|
2.0200471E+00 -1.01917770335E-04 5.35392098682E-04 3.25687242183E-03 8.48395365068E-02 7.50293595236E-01 -4.68511841781E-0
|
|
1.0120358E+00 4.71205915267E-05 -2.35674554100E-04 -1.55115862768E-03 -1.21946106497E-02 7.89382677765E-01 -6.69180974773E-0
|
|
2.6053564E-01 -1.15209540710E-05 5.73954419573E-05 3.48637585726E-04 2.29490140601E-03 3.28134117991E-02 7.99401025301E-0
|
|
1.0465173E-01 4.29932536375E-06 -2.15850130809E-05 -1.25310187597E-04 -8.53175964767E-04 -5.98671109824E-03 5.29057173922E-0
|
|
At s
|
|
1.0120358E+00 1.00000000000E+00
|
|
At s
|
|
1.0465173E-01 1.00000000000E+00
|
|
At s
|
|
3.7565903E-02 1.00000000000E+00
|
|
At p
|
|
9.7792322E+04 1.59850263779E-04 -8.13377135519E-05 4.10605052246E-05 -1.79833374093E-05 5.60421282267E-06
|
|
2.3160241E+04 1.41433348813E-03 -7.19499089408E-04 3.63483654962E-04 -1.60162384639E-04 4.96584187202E-05
|
|
7.5199645E+03 8.01526519917E-03 -4.12377613626E-03 2.08739324854E-03 -9.14914117016E-04 2.85201189987E-04
|
|
2.8745562E+03 3.40068235856E-02 -1.77699832000E-02 9.03538473538E-03 -3.98728080492E-03 1.23645816194E-03
|
|
1.2190808E+03 1.10380069460E-01 -6.01918890322E-02 3.09001173527E-02 -1.35848161655E-02 4.23866103768E-03
|
|
5.5565231E+02 2.60749386465E-01 -1.51133754391E-01 7.88860773306E-02 -3.50700762837E-02 1.08757436359E-02
|
|
2.6664081E+02 3.91706738508E-01 -2.46502815511E-01 1.31427130260E-01 -5.80855400180E-02 1.82168097628E-02
|
|
1.3248819E+02 2.93867146631E-01 -1.13111377980E-01 4.79051947297E-02 -2.09961910429E-02 6.16742687483E-03
|
|
6.5403652E+01 7.24545493036E-02 3.83283148202E-01 -3.12862809869E-01 1.56149201606E-01 -4.87499913430E-02
|
|
3.3703337E+01 -3.73061241538E-04 5.73401780098E-01 -4.91539027808E-01 2.37409897197E-01 -7.69545568111E-02
|
|
1.6898992E+01 1.40377163532E-03 1.89836147979E-01 1.89991282784E-01 -1.40400409811E-01 5.14559364804E-02
|
|
8.5529516E+00 -8.94925354611E-04 5.56971652726E-03 7.39583183257E-01 -5.91616218120E-01 1.96915684546E-01
|
|
4.2753326E+00 4.21290328599E-04 2.71379636559E-03 2.90609149088E-01 -7.34248279137E-02 2.50671011654E-02
|
|
2.0151725E+00 -1.83101178710E-04 -1.19547281489E-03 1.51257132842E-02 7.42457122364E-01 -3.70939518472E-01
|
|
9.2577719E-01 7.13655592298E-05 3.51193470809E-04 1.25680495770E-03 4.45056175079E-01 -1.64542094869E-01
|
|
2.7928990E-01 -1.83516958069E-05 -9.89283289895E-05 -2.47059738860E-04 2.60695603535E-02 6.35984178194E-01
|
|
9.5115911E-02 5.79786149287E-06 3.31729202507E-05 4.32863875768E-05 -1.93398158507E-03 5.30727694392E-01
|
|
At p
|
|
9.2577719E-01 1.00000000000E+00
|
|
At p
|
|
9.5115911E-02 1.00000000000E+00
|
|
At p
|
|
3.0148676E-02 1.00000000000E+00
|
|
At d
|
|
5.5212648E+03 5.14084493575E-04 -2.72975785156E-04 1.05142087112E-04
|
|
1.6712480E+03 4.94787723973E-03 -2.65684988931E-03 1.03321741616E-03
|
|
6.5327446E+02 2.77899554653E-02 -1.50338689225E-02 5.82064108677E-03
|
|
2.8995118E+02 1.03283554789E-01 -5.72898879064E-02 2.24196934167E-02
|
|
1.3890074E+02 2.56582488845E-01 -1.44651588277E-01 5.64350532096E-02
|
|
6.9509808E+01 3.95154220988E-01 -2.15396010952E-01 8.43328888866E-02
|
|
3.5810608E+01 3.14001306005E-01 -6.93056084185E-02 1.38336622898E-02
|
|
1.8357443E+01 9.82457030518E-02 3.29991536728E-01 -1.67648784959E-01
|
|
9.3035680E+00 7.15484105037E-03 5.23187374122E-01 -2.65092943333E-01
|
|
4.6785923E+00 8.21853954588E-04 2.53212746504E-01 2.45869628860E-02
|
|
2.2292239E+00 -2.38708402395E-04 3.04031344211E-02 4.84977349833E-01
|
|
1.0144143E+00 1.19162932792E-04 1.96860913514E-04 4.97575229315E-01
|
|
4.1311182E-01 -7.04571120030E-05 3.21591877727E-05 1.41165809183E-01
|
|
2.4798955E-01 3.46253150206E-05 -4.77337125767E-05 3.09308286556E-03
|
|
At d
|
|
1.0144143E+00 1.00000000000E+00
|
|
At d
|
|
4.1311182E-01 1.00000000000E+00
|
|
At d
|
|
2.4798955E-01 1.00000000000E+00
|
|
At d
|
|
1.1016375E-01 1.00000000000E+00
|
|
At f
|
|
5.7796309E+02 1.68024979346E-03
|
|
2.0201017E+02 1.49726484530E-02
|
|
8.6844615E+01 6.85972055651E-02
|
|
4.0738085E+01 1.93177320036E-01
|
|
1.9969773E+01 3.40528020976E-01
|
|
9.8180970E+00 3.81947701642E-01
|
|
4.7211989E+00 2.41763484010E-01
|
|
2.0783233E+00 5.94292031204E-02
|
|
At f
|
|
2.0783233E+00 1.00000000000E+00
|
|
At f
|
|
9.5954606E-01 1.00000000000E+00
|
|
end
|