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NWChem/contrib/basissets/Dyall/dyall_nrpvtzfi
Huub Van Dam 97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
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.
2010-10-29 18:04:21 +00:00

1453 lines
104 KiB
Text
Raw Blame History

# $Id$
basis "Ga_dyall_nrpvtz(fi)" SPHERICAL
Ga s
1.4096772E+07 -2.67078225918E-06 8.27587409142E-07 -3.15570907835E-07 7.33935352813E-08
2.3711273E+06 -1.95515045666E-05 6.06115090396E-06 -2.31240337979E-06 5.38189366440E-07
5.7021418E+05 -9.80941722449E-05 3.03967002664E-05 -1.15886407867E-05 2.69447439732E-06
1.6709937E+05 -4.00786139707E-04 1.24343783376E-04 -4.74522613704E-05 1.10474179857E-05
5.5823289E+04 -1.42420844269E-03 4.42010345553E-04 -1.68512498219E-04 3.91694637696E-05
2.0516048E+04 -4.54735151501E-03 1.41762459630E-03 -5.41437131847E-04 1.26105466092E-04
8.1157915E+03 -1.32656169701E-02 4.16299924388E-03 -1.58888026805E-03 3.69249100690E-04
3.4055837E+03 -3.54074216910E-02 1.13344722372E-02 -4.34438225369E-03 1.01271638728E-03
1.5001910E+03 -8.52130128820E-02 2.83117109728E-02 -1.08784809900E-02 2.52912281424E-03
6.8818387E+02 -1.77252966731E-01 6.40001764435E-02 -2.49138242648E-02 5.82329458770E-03
3.2664027E+02 -2.93134762252E-01 1.23668784111E-01 -4.89604688754E-02 1.14158148656E-02
1.5943463E+02 -3.26134537132E-01 1.85387480588E-01 -7.68227343174E-02 1.81427660006E-02
7.8962430E+01 -1.83801281707E-01 1.35519136211E-01 -5.91789773099E-02 1.38631190806E-02
3.6864227E+01 -2.93398954587E-02 -1.94064720966E-01 9.80928528463E-02 -2.32780169170E-02
1.8792242E+01 1.47984297401E-03 -5.56596645107E-01 3.91825084971E-01 -1.00153262901E-01
9.5320122E+00 -1.06477537092E-03 -3.78152175786E-01 3.66602506139E-01 -9.47478623398E-02
4.4495278E+00 4.96175635028E-04 -5.62529305439E-02 -2.74485117969E-01 8.21342572453E-02
2.1490103E+00 -1.89676839506E-04 8.11873658043E-05 -6.97006036817E-01 2.58908116938E-01
9.9515777E-01 8.06163990332E-05 -1.30740857646E-03 -3.30362252257E-01 2.44002820759E-01
2.6019900E-01 -2.69723662213E-05 2.12810465143E-04 -1.29524905748E-02 -3.52281953797E-01
1.1848485E-01 1.79629821170E-05 -1.42040493277E-04 4.38194047166E-03 -6.01746742110E-01
5.0822076E-02 -5.37498149448E-06 4.33920260986E-05 -1.09018372374E-03 -2.31223517207E-01
Ga s
2.6019900E-01 1.00000000000E+00
Ga s
5.0822076E-02 1.00000000000E+00
Ga p
1.4677568E+04 1.11390567879E-04 -4.21542469392E-05 6.86412065119E-06
3.4759188E+03 9.84702137359E-04 -3.73961341242E-04 6.14246813121E-05
1.1286272E+03 5.58073550412E-03 -2.12624944843E-03 3.46492431374E-04
4.3104697E+02 2.36549311813E-02 -9.13099726975E-03 1.50227045889E-03
1.8224200E+02 7.81131017280E-02 -3.08568080532E-02 5.04479369056E-03
8.2638424E+01 1.94823351574E-01 -8.03839364577E-02 1.33316052464E-02
3.9198901E+01 3.41122668207E-01 -1.48401808534E-01 2.44269202040E-02
1.9187869E+01 3.57333978446E-01 -1.59927345637E-01 2.71069554886E-02
9.4985910E+00 1.64276549994E-01 4.56337345545E-02 -1.19386609610E-02
4.5485271E+00 2.18318275326E-02 3.88144253758E-01 -7.36276517221E-02
2.1150645E+00 1.38285026503E-03 4.81152261438E-01 -1.05894510232E-01
9.4428051E-01 3.34654248168E-04 2.17763925554E-01 -3.62619930180E-02
3.0142315E-01 2.87931380325E-05 1.52723754827E-02 2.49159771678E-01
1.1049959E-01 -8.46527011283E-06 -1.81916546277E-03 5.50805311959E-01
3.9836578E-02 1.79528088207E-06 6.46061352141E-04 3.51565892919E-01
Ga p
3.0142315E-01 1.00000000000E+00
Ga p
3.9836578E-02 1.00000000000E+00
Ga d
3.6310925E+02 8.76593730899E-04
1.0890843E+02 7.68523363001E-03
4.1826203E+01 3.64652536137E-02
1.7862863E+01 1.13297947629E-01
8.1133115E+00 2.38049676882E-01
3.7332257E+00 3.32492329045E-01
1.6815421E+00 3.32605746432E-01
7.2611435E-01 2.14812410852E-01
3.0593201E-01 6.45414105344E-02
1.0650333E-01 4.74662404977E-03
Ga d
3.0593201E-01 1.00000000000E+00
Ga d
1.0650333E-01 1.00000000000E+00
Ga f
3.0876185E-01 1.00000000000E+00
end
basis "Ge_dyall_nrpvtz(fi)" SPHERICAL
Ge s
1.5144789E+07 -2.60045355201E-06 8.08564142104E-07 3.11556918030E-07 -7.99846123760E-08
2.5817703E+06 -1.89090703968E-05 5.88188697715E-06 2.26744898246E-06 -5.82590495893E-07
6.2500450E+05 -9.43334601020E-05 2.93322268894E-05 1.13006339368E-05 -2.90026164686E-06
1.8392685E+05 -3.83841034325E-04 1.19486330367E-04 4.60734059723E-05 -1.18420182669E-05
6.1627567E+04 -1.35997812681E-03 4.23517188544E-04 1.63167481496E-04 -4.18623592153E-05
2.2698442E+04 -4.33405110525E-03 1.35541600704E-03 5.23043231916E-04 -1.34497761265E-04
8.9932488E+03 -1.26338022051E-02 3.97674212951E-03 1.53382436889E-03 -3.93422138714E-04
3.7776087E+03 -3.37587173500E-02 1.08302054885E-02 4.19355389197E-03 -1.07933841189E-03
1.6646479E+03 -8.15879584333E-02 2.71344328776E-02 1.05348473697E-02 -2.70313218107E-03
7.6332604E+02 -1.71242233057E-01 6.17018278601E-02 2.42529933185E-02 -6.25961707435E-03
3.6193513E+02 -2.87771230030E-01 1.20588360747E-01 4.82075864054E-02 -1.24052052240E-02
1.7640259E+02 -3.29297271609E-01 1.84405673200E-01 7.70350738379E-02 -2.00949912334E-02
8.7221614E+01 -1.94139041010E-01 1.44507196132E-01 6.37494779528E-02 -1.64874335018E-02
4.0865076E+01 -3.33413506107E-02 -1.71059326810E-01 -8.69252720683E-02 2.26713482459E-02
2.0889864E+01 1.61856652555E-03 -5.48948944162E-01 -3.83699545661E-01 1.08542805537E-01
1.0613320E+01 -1.22174413950E-03 -3.98888112677E-01 -3.89735985398E-01 1.11617417436E-01
5.0104084E+00 5.78035227334E-04 -6.53297605775E-02 2.33887749116E-01 -7.66739936108E-02
2.4416522E+00 -2.34244204310E-04 4.23651582070E-06 7.03374721332E-01 -2.91609882625E-01
1.1474044E+00 1.02438706479E-04 -1.47235629887E-03 3.58595372451E-01 -2.86092698068E-01
3.3152319E-01 -3.65724480186E-05 2.77473787179E-04 1.63608142455E-02 3.62111037575E-01
1.5329240E-01 2.28676029413E-05 -1.65704375677E-04 -4.64635642727E-03 6.20712347044E-01
6.5705073E-02 -6.57441911987E-06 4.98703836891E-05 1.13798157052E-03 2.29110818451E-01
Ge s
3.3152319E-01 1.00000000000E+00
Ge s
6.5705073E-02 1.00000000000E+00
Ge p
1.6172079E+04 1.05836782750E-04 -4.06578033450E-05 7.92443431309E-06
3.8297255E+03 9.36170726785E-04 -3.60899973626E-04 7.10641601399E-05
1.2435567E+03 5.31491603148E-03 -2.05536034097E-03 4.00938216797E-04
4.7504807E+02 2.26045310488E-02 -8.85498191644E-03 1.74662713688E-03
2.0093593E+02 7.50723697070E-02 -3.00831896056E-02 5.88847069951E-03
9.1190298E+01 1.89066911635E-01 -7.91254686028E-02 1.57427732806E-02
4.3323096E+01 3.35864945818E-01 -1.48210646356E-01 2.92158785140E-02
2.1252528E+01 3.60362681650E-01 -1.64484686582E-01 3.35443813111E-02
1.0557774E+01 1.73069584066E-01 3.37963380584E-02 -1.22240054079E-02
5.0814032E+00 2.47888141957E-02 3.80052912517E-01 -8.70274629289E-02
2.3865683E+00 1.39889971887E-03 4.86677743864E-01 -1.32033227311E-01
1.0861601E+00 3.67612472532E-04 2.23775514668E-01 -4.21646886393E-02
3.6850104E-01 9.81193278891E-06 1.64567273913E-02 2.99014283944E-01
1.4077085E-01 -3.33130913436E-06 -1.60674069128E-03 5.52616980472E-01
5.1991714E-02 -9.67012238921E-07 6.55379513025E-04 3.02140211032E-01
Ge p
3.6850104E-01 1.00000000000E+00
Ge p
5.1991714E-02 1.00000000000E+00
Ge d
4.2087236E+02 -7.83242556709E-04
1.2632981E+02 -6.95518264995E-03
4.8651586E+01 -3.37438668155E-02
2.0877362E+01 -1.07114548235E-01
9.5413303E+00 -2.31815557964E-01
4.4356722E+00 -3.33311918505E-01
2.0289092E+00 -3.38529234074E-01
8.9515843E-01 -2.13314199720E-01
3.8402037E-01 -5.84792275199E-02
1.3694254E-01 -4.04482957925E-03
Ge d
3.8402037E-01 1.00000000000E+00
Ge d
1.3694254E-01 1.00000000000E+00
Ge f
3.1055401E-01 1.00000000000E+00
end
basis "As_dyall_nrpvtz(fi)" SPHERICAL
As s
1.6344200E+07 -2.51491510586E-06 7.84497045340E-07 3.05477245240E-07 -8.43712751349E-08
2.8257642E+06 -1.81214057384E-05 5.65476196378E-06 2.20276899344E-06 -6.08955142598E-07
6.8824447E+05 -9.00858444709E-05 2.81026446346E-05 1.09416434449E-05 -3.02099789154E-06
2.0287624E+05 -3.66729551879E-04 1.14516393521E-04 4.46188245695E-05 -1.23394808261E-05
6.7989166E+04 -1.29930010426E-03 4.05927595316E-04 1.58052731469E-04 -4.36225810622E-05
2.5050924E+04 -4.14032401675E-03 1.29863917538E-03 5.06348419680E-04 -1.40102938246E-04
9.9233967E+03 -1.20898668814E-02 3.81656094788E-03 1.48769955912E-03 -4.10488904340E-04
4.1656337E+03 -3.23820272289E-02 1.04101265758E-02 4.07233981576E-03 -1.12787548194E-03
1.8350088E+03 -7.84960314391E-02 2.61376874378E-02 1.02547574799E-02 -2.83040729910E-03
8.4152614E+02 -1.65771171805E-01 5.96348448225E-02 2.36717965331E-02 -6.57502718600E-03
3.9903761E+02 -2.82264667841E-01 1.17599536419E-01 4.74805158547E-02 -1.31423792656E-02
1.9439242E+02 -3.31408846619E-01 1.83018927635E-01 7.70920246987E-02 -2.16472568997E-02
9.6025574E+01 -2.03913597078E-01 1.52544612732E-01 6.79725090926E-02 -1.89167716885E-02
4.5181316E+01 -3.75921021591E-02 -1.49034544603E-01 -7.61880054145E-02 2.12616702475E-02
2.3126179E+01 1.68858875430E-03 -5.41028801272E-01 -3.75990209163E-01 1.14685809486E-01
1.1758088E+01 -1.37012382889E-03 -4.17841717625E-01 -4.11004145290E-01 1.27062227862E-01
5.6166006E+00 6.59449528402E-04 -7.45753739582E-02 1.96519284638E-01 -6.84564521254E-02
2.7516980E+00 -2.78069160076E-04 -3.73630221769E-04 7.09680796049E-01 -3.20115312649E-01
1.3082283E+00 1.24991877774E-04 -1.55468852672E-03 3.82892448913E-01 -3.22605014510E-01
4.0786985E-01 -4.66633478528E-05 3.19123212601E-04 1.97074442562E-02 3.67391092129E-01
1.8978753E-01 2.75198780021E-05 -1.69702956632E-04 -4.65537254597E-03 6.38824392746E-01
8.1279861E-02 -7.70137572080E-06 5.16253448089E-05 1.15919808722E-03 2.29243262316E-01
As s
4.0786985E-01 1.00000000000E+00
As s
8.1279861E-02 1.00000000000E+00
As p
1.7564819E+04 1.02708315376E-04 -4.00474729745E-05 8.80867099126E-06
4.1595590E+03 9.08826705313E-04 -3.55545587447E-04 7.89966407053E-05
1.3507071E+03 5.16542728071E-03 -2.02743219396E-03 4.46341194238E-04
5.1606135E+02 2.20183170532E-02 -8.75237466438E-03 1.94817658410E-03
2.1835495E+02 7.33920840192E-02 -2.98448312245E-02 6.59463577061E-03
9.9152707E+01 1.85933832163E-01 -7.89572773369E-02 1.77346838348E-02
4.7158195E+01 3.33045032954E-01 -1.49233597648E-01 3.32403302689E-02
2.3170831E+01 3.61802397782E-01 -1.67892268321E-01 3.86715752928E-02
1.1538529E+01 1.77705906245E-01 2.80607088057E-02 -1.26922808093E-02
5.5801351E+00 2.64991179269E-02 3.77472299659E-01 -9.87208362956E-02
2.6458219E+00 1.41907144083E-03 4.89554931475E-01 -1.53331835555E-01
1.2263471E+00 3.69033566172E-04 2.23510627546E-01 -4.45914962087E-02
4.4201535E-01 -1.99912537468E-06 1.70753603303E-02 3.31446288549E-01
1.7272978E-01 -2.65119723611E-06 -1.13033564081E-03 5.50183649612E-01
6.4596832E-02 -2.70672606701E-06 6.19823698272E-04 2.75044114405E-01
As p
4.4201535E-01 1.00000000000E+00
As p
6.4596832E-02 1.00000000000E+00
As d
4.7954186E+02 7.17292332905E-04
1.4403747E+02 6.42951774847E-03
5.5583815E+01 3.17684585725E-02
2.3944023E+01 1.02582014940E-01
1.0995954E+01 2.27270118741E-01
5.1526278E+00 3.34066350809E-01
2.3852808E+00 3.43536620315E-01
1.0695923E+00 2.10252051270E-01
4.7210378E-01 5.39377432633E-02
1.7242495E-01 4.19268676786E-03
As d
4.7210378E-01 1.00000000000E+00
As d
1.7242495E-01 1.00000000000E+00
As f
3.7348560E-01 1.00000000000E+00
end
basis "Se_dyall_nrpvtz(fi)" SPHERICAL
Se s
1.7176822E+07 -2.51160749291E-06 7.85842880739E-07 3.09170458385E-07 -9.04178664620E-08
2.9969169E+06 -1.80580692829E-05 5.65194137826E-06 2.22437847426E-06 -6.51160728865E-07
7.3382644E+05 -8.92378079876E-05 2.79228781502E-05 1.09844317749E-05 -3.21128549016E-06
2.1749498E+05 -3.60597500581E-04 1.12938485655E-04 4.44571911885E-05 -1.30194975670E-05
7.3240532E+04 -1.27147635433E-03 3.98440664756E-04 1.56749548070E-04 -4.58077614206E-05
2.7069700E+04 -4.03982926901E-03 1.27080414692E-03 5.00586015177E-04 -1.46676588598E-04
1.0755554E+04 -1.17470860792E-02 3.71891155136E-03 1.46470812520E-03 -4.27907668364E-04
4.5297357E+03 -3.13744018534E-02 1.01098632292E-02 3.99524754266E-03 -1.17182365585E-03
2.0001218E+03 -7.61213446208E-02 2.53869301204E-02 1.00630370764E-02 -2.94078236716E-03
9.1832925E+02 -1.61536383272E-01 5.80861409688E-02 2.32858190231E-02 -6.84983088886E-03
4.3561333E+02 -2.77884863178E-01 1.15345464032E-01 4.70322512103E-02 -1.37844648062E-02
2.1214050E+02 -3.32697239234E-01 1.81955782762E-01 7.73264559365E-02 -2.29993359462E-02
1.0473415E+02 -2.11359203088E-01 1.58340182772E-01 7.12505895478E-02 -2.10092804810E-02
4.9486873E+01 -4.11634342402E-02 -1.31670330342E-01 -6.77878442388E-02 1.99372117462E-02
2.5401802E+01 1.68508583533E-03 -5.31844207496E-01 -3.69013488375E-01 1.19414888592E-01
1.2944255E+01 -1.47532943595E-03 -4.33582090158E-01 -4.28014502097E-01 1.40590172377E-01
6.2319626E+00 7.19930184454E-04 -8.36840341283E-02 1.63605806679E-01 -5.94727751139E-02
3.0762521E+00 -3.13567401797E-04 -5.04396965638E-04 7.13246655609E-01 -3.44172820094E-01
1.4792546E+00 1.44549451946E-04 -1.72087474892E-03 4.04275878629E-01 -3.55345205434E-01
4.9047761E-01 -5.55568263705E-05 3.94897281742E-04 2.32910561943E-02 3.68026998312E-01
2.2892223E-01 3.09719770190E-05 -1.89467755457E-04 -4.57994826485E-03 6.56328898782E-01
9.7912612E-02 -8.48749254518E-06 5.83488801256E-05 1.18842580253E-03 2.31943627647E-01
Se s
4.9047761E-01 1.00000000000E+00
Se s
9.7912612E-02 1.00000000000E+00
Se p
1.8753259E+04 1.02328705438E-04 -4.04799381587E-05 9.73382713088E-06
4.4408511E+03 9.05670273471E-04 -3.59351312530E-04 8.72165173955E-05
1.4420364E+03 5.14987941910E-03 -2.05086214123E-03 4.93609628037E-04
5.5098687E+02 2.19733890388E-02 -8.86017091581E-03 2.15457935438E-03
2.3317127E+02 7.33312112836E-02 -3.02662907527E-02 7.31379122163E-03
1.0591041E+02 1.86046022067E-01 -8.01908175890E-02 1.96853955185E-02
5.0399232E+01 3.33511001878E-01 -1.51905831361E-01 3.70478469880E-02
2.4784106E+01 3.61670675647E-01 -1.70031568880E-01 4.27795672799E-02
1.2353800E+01 1.77017530981E-01 3.03233894266E-02 -1.47882719118E-02
5.9962921E+00 2.63232508661E-02 3.83137339161E-01 -1.10997319046E-01
2.8662332E+00 1.42325482709E-03 4.89565672858E-01 -1.71655954083E-01
1.3500478E+00 3.22188423221E-04 2.14218678659E-01 -4.00419412734E-02
5.1467383E-01 -2.07833774604E-06 1.64345161580E-02 3.58996681044E-01
2.0453086E-01 -8.46315450657E-06 -4.65751109707E-04 5.45007364076E-01
7.7320271E-02 -2.80451156265E-06 5.45760944877E-04 2.53958130887E-01
Se p
5.1467383E-01 1.00000000000E+00
Se p
7.7320271E-02 1.00000000000E+00
Se d
5.3971913E+02 6.67499289105E-04
1.6220429E+02 6.02814034495E-03
6.2690401E+01 3.02450461300E-02
2.7090993E+01 9.90818687055E-02
1.2490583E+01 2.23761118429E-01
5.8906289E+00 3.34842922687E-01
2.7536836E+00 3.47673495159E-01
1.2506991E+00 2.06990802024E-01
5.6667281E-01 5.03711708772E-02
2.1066519E-01 4.42287636308E-03
Se d
5.6667281E-01 1.00000000000E+00
Se d
2.1066519E-01 1.00000000000E+00
Se f
4.5629024E-01 1.00000000000E+00
end
basis "Br_dyall_nrpvtz(fi)" SPHERICAL
Br s
1.7994064E+07 -2.52975088455E-06 7.93786464538E-07 3.15425761220E-07 -9.66258664818E-08
3.1572622E+06 -1.81441059799E-05 5.69500672701E-06 2.26366714353E-06 -6.94146978081E-07
7.7519000E+05 -8.94660020723E-05 2.80747361903E-05 1.11551053929E-05 -3.41593254485E-06
2.3008537E+05 -3.61203569525E-04 1.13448873962E-04 4.51022197296E-05 -1.38361644900E-05
7.7523010E+04 -1.27328028695E-03 4.00159267346E-04 1.59011313943E-04 -4.86731605964E-05
2.8659746E+04 -4.04554218717E-03 1.27620922313E-03 5.07703893461E-04 -1.55835341800E-04
1.1384112E+04 -1.17765857920E-02 3.73921993501E-03 1.48760946816E-03 -4.55212189312E-04
4.7910514E+03 -3.14801390875E-02 1.01736478586E-02 4.06037499948E-03 -1.24759910582E-03
2.1151357E+03 -7.63000673967E-02 2.55283142417E-02 1.02227618549E-02 -3.12918464943E-03
9.7186299E+02 -1.61599515656E-01 5.83027992471E-02 2.36078032199E-02 -7.27608460619E-03
4.6159559E+02 -2.77519711547E-01 1.15624623260E-01 4.76473534775E-02 -1.46285151336E-02
2.2515195E+02 -3.31991199028E-01 1.82122504156E-01 7.82022120924E-02 -2.43823749580E-02
1.1140361E+02 -2.11364715236E-01 1.58871999132E-01 7.23459728759E-02 -2.23475291100E-02
5.2905820E+01 -4.16776282962E-02 -1.28737126734E-01 -6.72384241740E-02 2.06869276013E-02
2.7241675E+01 1.60254427190E-03 -5.28352338559E-01 -3.70288877464E-01 1.25980330552E-01
1.3937204E+01 -1.47089273263E-03 -4.36233751264E-01 -4.34736484439E-01 1.49954722599E-01
6.7767202E+00 7.30955922279E-04 -8.74238659611E-02 1.50506507973E-01 -5.61137121982E-02
3.3713290E+00 -3.23456689822E-04 -8.45890687783E-04 7.16150489290E-01 -3.68970543976E-01
1.6429110E+00 1.53340447515E-04 -1.71809305028E-03 4.12496365680E-01 -3.78168493089E-01
5.7626925E-01 -5.98567230190E-05 4.19415934276E-04 2.57598516519E-02 3.75054831809E-01
2.6825186E-01 3.13178376084E-05 -1.75314212345E-04 -4.05851936120E-03 6.70529969594E-01
1.1474337E-01 -8.48639875202E-06 5.66096896237E-05 1.14573132081E-03 2.30643329095E-01
Br s
5.7626925E-01 1.00000000000E+00
Br s
1.1474337E-01 1.00000000000E+00
Br p
1.9624862E+04 1.05214070230E-04 -4.22026179958E-05 1.08783384491E-05
4.6474444E+03 9.31084704665E-04 -3.74428337345E-04 9.72667534130E-05
1.5091326E+03 5.29240927387E-03 -2.13743188806E-03 5.51488051235E-04
5.7661888E+02 2.25685551669E-02 -9.22722574674E-03 2.40201789600E-03
2.4402701E+02 7.51878554764E-02 -3.15021502436E-02 8.16378813274E-03
1.1084336E+02 1.89999162406E-01 -8.31569625086E-02 2.18613178452E-02
5.2746743E+01 3.37795143887E-01 -1.56583332072E-01 4.10196103043E-02
2.5940079E+01 3.59578469312E-01 -1.70419344729E-01 4.58172147447E-02
1.2919259E+01 1.70166969158E-01 4.25386296901E-02 -1.97069783696E-02
6.2838720E+00 2.39421062493E-02 3.98926140504E-01 -1.25858182537E-01
3.0218150E+00 1.41593098262E-03 4.85759876789E-01 -1.87323161163E-01
1.4401128E+00 2.11504530327E-04 1.93928627003E-01 -2.48917260320E-02
5.8094677E-01 1.58151597267E-05 1.40877416163E-02 3.85999185344E-01
2.3453674E-01 -2.25754777224E-05 3.65438776206E-04 5.35674794193E-01
8.9777332E-02 -6.78556407376E-07 4.26636575468E-04 2.33542057393E-01
Br p
5.8094677E-01 1.00000000000E+00
Br p
8.9777332E-02 1.00000000000E+00
Br d
6.0160542E+02 6.28452911636E-04
1.8090735E+02 5.70974683214E-03
7.0006862E+01 2.90218783173E-02
3.0334182E+01 9.62731899021E-02
1.4032838E+01 2.20952585567E-01
6.6533871E+00 3.35630393947E-01
3.1358975E+00 3.51118840201E-01
1.4392704E+00 2.03835425326E-01
6.6706859E-01 4.74915502069E-02
2.5110170E-01 4.62134257876E-03
Br d
6.6706859E-01 1.00000000000E+00
Br d
2.5110170E-01 1.00000000000E+00
Br f
5.5237520E-01 1.00000000000E+00
end
basis "Kr_dyall_nrpvtz(fi)" SPHERICAL
Kr s
1.8290772E+07 -2.63223358421E-06 8.28179083327E-07 3.32252142455E-07 -1.05784373580E-07
3.2358384E+06 -1.88032990909E-05 5.91782121667E-06 2.37472433418E-06 -7.56868804322E-07
7.9773477E+05 -9.23951937101E-05 2.90727070426E-05 1.16627380147E-05 -3.71185893191E-06
2.3748547E+05 -3.71652044897E-04 1.17046420722E-04 4.69767705943E-05 -1.49786859201E-05
8.0247315E+04 -1.30529089622E-03 4.11351682946E-04 1.65034751533E-04 -5.25034326609E-05
2.9744013E+04 -4.13356216069E-03 1.30761386449E-03 5.25163777867E-04 -1.67544955649E-04
1.1843935E+04 -1.19915132654E-02 3.81871714342E-03 1.53396644050E-03 -4.87852774292E-04
4.9963375E+03 -3.19472623210E-02 1.03572744996E-02 4.17334601014E-03 -1.33288862782E-03
2.2104138E+03 -7.71813467515E-02 2.59181921945E-02 1.04813333481E-02 -3.33455828972E-03
1.0175872E+03 -1.62835210345E-01 5.90095420935E-02 2.41294623957E-02 -7.73129168169E-03
4.8436098E+02 -2.78082074506E-01 1.16523817033E-01 4.85196289005E-02 -1.54843568842E-02
2.3691812E+02 -3.30467994933E-01 1.82439145640E-01 7.91662592209E-02 -2.56737779292E-02
1.1763267E+02 -2.09466262468E-01 1.58015091057E-01 7.28116030395E-02 -2.33802742968E-02
5.6158592E+01 -4.14624526938E-02 -1.28907155758E-01 -6.83350324380E-02 2.18543097330E-02
2.9027936E+01 1.52865339103E-03 -5.25793080602E-01 -3.73068995815E-01 1.32406226396E-01
1.4914959E+01 -1.44849531939E-03 -4.36641411474E-01 -4.39377816016E-01 1.57931989453E-01
7.3086259E+00 7.33104227780E-04 -8.99137487927E-02 1.42552847526E-01 -5.40245309879E-02
3.6675816E+00 -3.29390165488E-04 -1.02237124950E-03 7.19342777709E-01 -3.92999054582E-01
1.8095771E+00 1.59792758420E-04 -1.73083269682E-03 4.16750373882E-01 -3.96180056499E-01
6.6559613E-01 -6.31435078848E-05 4.53365951061E-04 2.78697522418E-02 3.83549715485E-01
3.0888764E-01 3.10701639872E-05 -1.64900491594E-04 -3.44528539074E-03 6.82029328547E-01
1.3223984E-01 -8.36471076200E-06 5.63639334520E-05 1.09846165033E-03 2.28968246868E-01
Kr s
6.6559613E-01 1.00000000000E+00
Kr s
1.3223984E-01 1.00000000000E+00
Kr p
2.0326382E+04 1.09796342770E-04 -4.46418066513E-05 1.20996936179E-05
4.8135173E+03 9.71492085668E-04 -3.95836946121E-04 1.07897384920E-04
1.5629973E+03 5.51817030526E-03 -2.25956691354E-03 6.13053610871E-04
5.9714981E+02 2.35015220355E-02 -9.74131748401E-03 2.66136621428E-03
2.5269340E+02 7.80537269945E-02 -3.32002163218E-02 9.05181631134E-03
1.1475478E+02 1.95953728154E-01 -8.71090481921E-02 2.40438409182E-02
5.4584808E+01 3.43942075835E-01 -1.62354804960E-01 4.48375938340E-02
2.6826337E+01 3.56219907441E-01 -1.69462024009E-01 4.76303943158E-02
1.3327113E+01 1.60300789038E-01 6.11318425161E-02 -2.67280927908E-02
6.4825339E+00 2.05709400060E-02 4.21392389583E-01 -1.42714040432E-01
3.1265062E+00 1.40684613123E-03 4.79119585597E-01 -1.99216404511E-01
1.4932238E+00 6.36933153951E-05 1.66970129714E-01 1.99052598185E-03
6.3683646E-01 5.82719408192E-05 9.82597824927E-03 4.12433796214E-01
2.6156862E-01 -2.95058223411E-05 4.74359739136E-04 5.21038054950E-01
1.0165068E-01 8.07349307054E-06 -2.48005626535E-05 2.12246925927E-01
Kr p
6.3683646E-01 1.00000000000E+00
Kr p
1.0165068E-01 1.00000000000E+00
Kr d
6.6548856E+02 5.96704925800E-04
2.0021635E+02 5.44935313658E-03
7.7557658E+01 2.80108941447E-02
3.3683219E+01 9.39582036189E-02
1.5627233E+01 2.18641421224E-01
7.4432893E+00 3.36403412264E-01
3.5331892E+00 3.53997054144E-01
1.6359175E+00 2.00932880338E-01
7.7246132E-01 4.51230947649E-02
2.9304916E-01 4.73977557633E-03
Kr d
7.7246132E-01 1.00000000000E+00
Kr d
2.9304916E-01 1.00000000000E+00
Kr f
6.6448656E-01 1.00000000000E+00
end
basis "In_dyall_nrpvtz(fi)" SPHERICAL
In s
3.8865762E+07 1.59008541777E-06 5.13455924517E-07 2.24817351520E-07 -9.63110529173E-08 2.59515255303E-08
8.6987063E+06 1.02627155425E-05 3.31429987125E-06 1.45115040710E-06 -6.21603247590E-07 1.67552487614E-07
2.4340222E+06 4.53968228383E-05 1.46603943134E-05 6.41919624634E-06 -2.75004380017E-06 7.40950366975E-07
7.8807322E+05 1.68412054274E-04 5.44068462452E-05 2.38227225069E-05 -1.02042789765E-05 2.75084516376E-06
2.8301815E+05 5.56047888209E-04 1.79721023148E-04 7.87026073806E-05 -3.37189422056E-05 9.08395256029E-06
1.0997192E+05 1.67966646179E-03 5.43832537719E-04 2.38194840124E-04 -1.02031207569E-04 2.75091080102E-05
4.5496438E+04 4.71359260034E-03 1.53129369676E-03 6.71062707681E-04 -2.87560173189E-04 7.74604284613E-05
1.9817346E+04 1.23725464360E-02 4.05247319114E-03 1.77779304269E-03 -7.61730048033E-04 2.05416902971E-04
9.0132142E+03 3.03572519076E-02 1.01079636141E-02 4.44497375084E-03 -1.90615739193E-03 5.13433878810E-04
4.2524194E+03 6.87500763184E-02 2.36920792301E-02 1.04676355931E-02 -4.49116447493E-03 1.21169930010E-03
2.0714337E+03 1.39221224838E-01 5.12491637206E-02 2.28596188103E-02 -9.83191740381E-03 2.64881674745E-03
1.0386249E+03 2.37209049029E-01 9.90147487064E-02 4.49679012599E-02 -1.93979636716E-02 5.24088510564E-03
5.3461218E+02 3.05356900577E-01 1.59033596617E-01 7.47413301334E-02 -3.24971488437E-02 8.76368161198E-03
2.8117585E+02 2.46544015576E-01 1.77557146839E-01 8.83061924331E-02 -3.87752318592E-02 1.05332426645E-02
1.4991881E+02 9.15653454792E-02 3.63826713448E-02 1.95633425169E-02 -8.94368257067E-03 2.35282145727E-03
8.0590696E+01 8.79090227586E-03 -3.12078321301E-01 -2.11100316580E-01 9.92022550014E-02 -2.69873651442E-02
4.4243065E+01 8.08042976650E-04 -5.19158864376E-01 -4.80690521053E-01 2.39851515537E-01 -6.67238795549E-02
2.4319033E+01 -3.23414161339E-04 -2.97325336100E-01 -3.32243699507E-01 1.78802365975E-01 -4.95860628570E-02
1.2929374E+01 1.77707282410E-04 -4.86082977534E-02 3.45834213270E-01 -2.19500662817E-01 6.18028831303E-02
7.3579775E+00 -1.95121199192E-04 -4.42496275604E-04 7.09737168156E-01 -7.11771765940E-01 2.28492832512E-01
4.1248057E+00 1.10032003184E-04 -8.08194576887E-04 3.02539847697E-01 -3.61272105891E-01 1.04568524722E-01
2.2377773E+00 -5.62617406686E-05 4.30648863408E-04 3.19801006700E-02 5.05743606795E-01 -1.90755527843E-01
1.1834813E+00 2.97089427221E-05 -3.74595751337E-05 2.79489632990E-03 7.22547678562E-01 -3.60621525370E-01
6.0769241E-01 -1.00524275719E-05 4.53902356385E-05 4.61249815559E-04 2.50429255241E-01 -2.25247074015E-01
2.0520097E-01 3.19221025410E-06 -9.52670479097E-06 3.91870793262E-05 8.68825241304E-03 3.85432916756E-01
9.3600127E-02 -1.71819044017E-06 4.87369892703E-06 -1.92943527346E-05 -1.70370948611E-03 6.31326569558E-01
4.1279396E-02 4.71764068838E-07 -1.42865119934E-06 3.22678635405E-06 4.07952101130E-04 2.17538581968E-01
In s
2.0520097E-01 1.00000000000E+00
In s
4.1279396E-02 1.00000000000E+00
In p
6.3834442E+04 -4.60972616238E-05 -2.09673236225E-05 8.54315871550E-06 1.69758095344E-06
1.5110026E+04 -4.10597878293E-04 -1.87099060787E-04 7.65745389789E-05 1.52631550696E-05
4.9076219E+03 -2.37632234344E-03 -1.08608916143E-03 4.42969233947E-04 8.80380643208E-05
1.8783426E+03 -1.05312027020E-02 -4.85529701982E-03 1.99131500073E-03 3.97008308754E-04
7.9798403E+02 -3.76043179267E-02 -1.76365796610E-02 7.22792637061E-03 1.43744457095E-03
3.6479868E+02 -1.07802985826E-01 -5.23580169967E-02 2.16918216098E-02 4.33126779600E-03
1.7585650E+02 -2.35662355072E-01 -1.20549096866E-01 5.01949923000E-02 9.99956883439E-03
8.7991283E+01 -3.56527635818E-01 -1.95157963598E-01 8.31481105207E-02 1.66884957996E-02
4.5181131E+01 -3.06664938524E-01 -1.44574060281E-01 5.74033850720E-02 1.12622698086E-02
2.3291274E+01 -1.12290692205E-01 1.65166422614E-01 -9.64147672491E-02 -1.98194127887E-02
1.1982018E+01 -1.04042846466E-02 5.09036182079E-01 -3.15874193322E-01 -6.72489238250E-02
6.2426254E+00 -9.72262622859E-04 3.93832629775E-01 -2.43340161455E-01 -4.93850171385E-02
3.1020378E+00 3.62684815743E-04 8.02860687896E-02 3.09836198553E-01 8.06471964092E-02
1.5098469E+00 -8.20539274464E-05 1.84311311629E-03 5.98140811459E-01 1.61090835271E-01
6.9807754E-01 7.45665195720E-05 1.15026309591E-03 2.99417217642E-01 8.55196946202E-02
2.4302221E-01 -1.91619509061E-05 -1.99958366347E-04 2.38046453953E-02 -2.34514447462E-01
9.4107662E-02 9.35605795115E-06 8.97776058268E-05 -2.23637658961E-03 -5.70287405844E-01
3.5215205E-02 -2.97815245635E-06 -3.02703479840E-05 8.10004547259E-04 -3.51761693752E-01
In p
2.4302221E-01 1.00000000000E+00
In p
3.5215205E-02 1.00000000000E+00
In d
2.4419773E+03 1.92239970909E-04 -6.87307942735E-05
7.3871555E+02 1.87594090414E-03 -6.71161756021E-04
2.8845825E+02 1.09412279822E-02 -3.94053876022E-03
1.2825359E+02 4.36946613177E-02 -1.58449999871E-02
6.1383089E+01 1.25952414703E-01 -4.64700507191E-02
3.0815078E+01 2.57028963708E-01 -9.49903367784E-02
1.5794943E+01 3.58225169204E-01 -1.26903228611E-01
8.2145973E+00 3.03660432156E-01 -7.42224938427E-02
4.2435210E+00 1.19237550448E-01 1.43474563872E-01
2.1326022E+00 1.55253174168E-02 3.63341635117E-01
1.0285663E+00 7.58708065027E-04 4.05322895539E-01
4.7329185E-01 -4.37848763919E-05 2.35472527203E-01
2.2689209E-01 3.07648303555E-05 6.12960840066E-02
8.5202564E-02 -1.02572408430E-05 6.47516820771E-03
In d
2.2689209E-01 1.00000000000E+00
In d
8.5202564E-02 1.00000000000E+00
In f
2.4825100E-01 1.00000000000E+00
end
basis "Sn_dyall_nrpvtz(fi)" SPHERICAL
Sn s
4.1099645E+07 1.48463750112E-06 4.80107908230E-07 2.11180338386E-07 -9.17059510160E-08 2.68476577478E-08
9.4963473E+06 9.46150041798E-06 3.06011214100E-06 1.34603393691E-06 -5.84558296594E-07 1.71220914556E-07
2.7049673E+06 4.12857463967E-05 1.33521304966E-05 5.87314304562E-06 -2.55040602828E-06 7.46564451713E-07
8.8617981E+05 1.51491088725E-04 4.90126133365E-05 2.15598334664E-05 -9.36329759788E-06 2.74297512215E-06
3.2098676E+05 4.96032106342E-04 1.60543103399E-04 7.06251472865E-05 -3.06689677743E-05 8.97611888605E-06
1.2550060E+05 1.49011709690E-03 4.83083982020E-04 2.12560253694E-04 -9.23208056787E-05 2.70503766709E-05
5.2147292E+04 4.16846400038E-03 1.35540058244E-03 5.96648214458E-04 -2.59122622738E-04 7.58266323737E-05
2.2783440E+04 1.09302325206E-02 3.58082396279E-03 1.57789448734E-03 -6.85544733209E-04 2.00920979380E-04
1.0387040E+04 2.68400980482E-02 8.92354446357E-03 3.94045413003E-03 -1.71236338496E-03 5.01020053679E-04
4.9130596E+03 6.10229501104E-02 2.09304678988E-02 9.28273119211E-03 -4.03848228045E-03 1.18424036634E-03
2.3998984E+03 1.25066778960E-01 4.55155579288E-02 2.03584659639E-02 -8.86967736995E-03 2.59536426691E-03
1.2062688E+03 2.19052436040E-01 8.92949612565E-02 4.05990059407E-02 -1.77535391713E-02 5.21387833974E-03
6.2226002E+02 2.97611637818E-01 1.48259527892E-01 6.95080837062E-02 -3.05722644330E-02 8.95173260335E-03
3.2838641E+02 2.65243855105E-01 1.80534448962E-01 8.91910452484E-02 -3.96862726986E-02 1.17208548594E-02
1.7618089E+02 1.18769213505E-01 7.90021818561E-02 4.22521073402E-02 -1.91315972993E-02 5.54007649997E-03
9.3880307E+01 1.65386149591E-02 -2.40847774411E-01 -1.56869640049E-01 7.37636066040E-02 -2.16868907968E-02
5.1629305E+01 4.31391236952E-04 -5.13983694780E-01 -4.49874378958E-01 2.26080257818E-01 -6.84281547171E-02
2.8392865E+01 4.11034689731E-05 -3.59636457901E-01 -4.11453533394E-01 2.20029619016E-01 -6.60830652336E-02
1.5127832E+01 -3.44614639298E-05 -7.60936817673E-02 2.01854145737E-01 -1.19409644882E-01 3.45607721263E-02
8.6351680E+00 -5.48986268215E-05 -3.74060572310E-04 7.23498935063E-01 -6.79112723292E-01 2.36190849744E-01
4.8503623E+00 2.02074609567E-05 -1.82510263303E-03 3.93733804974E-01 -5.09477016439E-01 1.69139504060E-01
2.6348035E+00 -9.10730594252E-06 8.46173751688E-04 5.35958496016E-02 4.00556715508E-01 -1.64655301631E-01
1.3854833E+00 8.12750869538E-06 -1.96373831822E-04 3.34555955436E-03 7.82072019038E-01 -4.15106046871E-01
7.1070074E-01 -2.19671306230E-06 1.13284957169E-04 6.84665191763E-04 3.06646246728E-01 -2.89502945790E-01
2.5082380E-01 8.05986844535E-07 -3.20005650289E-05 2.10971124844E-06 1.21887292411E-02 4.07944554604E-01
1.1647879E-01 -4.48133581885E-07 1.59780342335E-05 -1.12541217730E-05 -2.04378114491E-03 6.48874555914E-01
5.1629337E-02 1.13983422130E-07 -4.49407053148E-06 -1.71806935379E-06 5.13156676707E-04 2.11314031694E-01
Sn s
2.5082380E-01 1.00000000000E+00
Sn s
5.1629337E-02 1.00000000000E+00
Sn p
6.8344314E+04 -4.40379710721E-05 -2.01470585487E-05 8.35997602122E-06 1.93135647033E-06
1.6177253E+04 -3.92367210717E-04 -1.79802457000E-04 7.49179985036E-05 1.74025493896E-05
5.2542596E+03 -2.27241267752E-03 -1.04453016910E-03 4.33852953767E-04 1.00256860928E-04
2.0111114E+03 -1.00877129075E-02 -4.67606924326E-03 1.95245291297E-03 4.53618539964E-04
8.5450412E+02 -3.61319859592E-02 -1.70341727475E-02 7.10930423191E-03 1.64398757362E-03
3.9071813E+02 -1.04171913625E-01 -5.08224331708E-02 2.14348796760E-02 4.98862417128E-03
1.8843706E+02 -2.29918036740E-01 -1.18113138905E-01 5.00912265104E-02 1.16007916449E-02
9.4354657E+01 -3.53361264973E-01 -1.94253545733E-01 8.42522517954E-02 1.97372000570E-02
4.8514352E+01 -3.12129222626E-01 -1.51888575007E-01 6.21087317330E-02 1.41059267934E-02
2.5088375E+01 -1.19448918314E-01 1.49637851914E-01 -9.05974913150E-02 -2.15332328928E-02
1.2936832E+01 -1.20438433205E-02 5.03300824938E-01 -3.18069560279E-01 -7.96617538803E-02
6.7645908E+00 -9.46860887048E-04 4.05721571269E-01 -2.60348974227E-01 -6.11200834506E-02
3.3894983E+00 3.46870552727E-04 8.77441074962E-02 2.95183473967E-01 8.96493075198E-02
1.6643778E+00 -7.15683217912E-05 2.39387225627E-03 6.05851220257E-01 1.97796423122E-01
7.8212125E-01 7.46516527570E-05 1.18904128059E-03 3.06771681795E-01 9.82397132893E-02
2.7933696E-01 -2.00672279264E-05 -2.26129109801E-04 2.44477059301E-02 -2.98222634224E-01
1.1294081E-01 9.80070202780E-06 9.77888385538E-05 -2.20911126844E-03 -5.71925008517E-01
4.3695867E-02 -3.14701815898E-06 -3.42006944260E-05 8.85702849041E-04 -2.93639187317E-01
Sn p
2.7933696E-01 1.00000000000E+00
Sn p
4.3695867E-02 1.00000000000E+00
Sn d
2.6753835E+03 1.74908919732E-04 -6.52494666926E-05
8.0955151E+02 1.71272073520E-03 -6.39948481667E-04
3.1622161E+02 1.00574522086E-02 -3.78006372045E-03
1.4073480E+02 4.06373501001E-02 -1.53879360378E-02
6.7464291E+01 1.18862752920E-01 -4.57594328763E-02
3.3951056E+01 2.47736725274E-01 -9.58547369630E-02
1.7469045E+01 3.54126312774E-01 -1.31665431697E-01
9.1296502E+00 3.11962889243E-01 -8.50896054760E-02
4.7535720E+00 1.30217967634E-01 1.32486212295E-01
2.4139669E+00 1.88168287950E-02 3.63992595935E-01
1.1809160E+00 8.51613015302E-04 4.14613370704E-01
5.5304069E-01 -2.17997002328E-05 2.30375563114E-01
2.7594580E-01 1.69679836723E-05 5.52789415900E-02
1.0682497E-01 -9.27329936579E-06 6.92792398514E-03
Sn d
2.7594580E-01 1.00000000000E+00
Sn d
1.0682497E-01 1.00000000000E+00
Sn f
2.3942853E-01 1.00000000000E+00
end
basis "Sb_dyall_nrpvtz(fi)" SPHERICAL
Sb s
3.9177958E+07 -1.70104180611E-06 -5.50885828767E-07 2.43381241583E-07 1.07101858301E-07 3.33529978899E-08
8.9038575E+06 -1.09028362984E-05 -3.53123649766E-06 1.56010299648E-06 6.86392210429E-07 2.13797006296E-07
2.5131677E+06 -4.79058838780E-05 -1.55159054669E-05 6.85503457579E-06 3.01677579665E-06 9.39418498090E-07
8.1825570E+05 -1.76821242292E-04 -5.72897076526E-05 2.53118227496E-05 1.11357575171E-05 3.46878020555E-06
2.9502958E+05 -5.81479475675E-04 -1.88498067003E-04 8.32904116242E-05 3.66580717956E-05 1.14145273725E-05
1.1497927E+05 -1.75114986881E-03 -5.68669702449E-04 2.51330386041E-04 1.10569948843E-04 3.44454666099E-05
4.7672429E+04 -4.90269486251E-03 -1.59775092152E-03 7.06517367770E-04 3.11028413442E-04 9.68422906014E-05
2.0796923E+04 -1.28462590786E-02 -4.22180684355E-03 1.86900628641E-03 8.22455393565E-04 2.56256580179E-04
9.4686224E+03 -3.14519225768E-02 -1.05141149841E-02 4.66603404972E-03 2.05585241792E-03 6.40134090751E-04
4.4720255E+03 -7.09544189417E-02 -2.45732907902E-02 1.09595695999E-02 4.82946650312E-03 1.50536289999E-03
2.1812883E+03 -1.42838316175E-01 -5.29502241011E-02 2.38485728327E-02 1.05415857886E-02 3.28364082530E-03
1.0949256E+03 -2.41418772755E-01 -1.01818743271E-01 4.67300375562E-02 2.07081169333E-02 6.46365252854E-03
5.6379509E+02 -3.06552644530E-01 -1.62218223036E-01 7.71298741186E-02 3.44976179764E-02 1.07629701561E-02
2.9637853E+02 -2.41272701374E-01 -1.76691495096E-01 8.91025274654E-02 4.02079431344E-02 1.26135847103E-02
1.5771906E+02 -8.51726689038E-02 -2.40375620825E-02 1.29011645826E-02 6.25336855716E-03 1.91222489485E-03
8.5292097E+01 -7.20191759377E-03 3.29174735661E-01 -2.28523688736E-01 -1.11236001324E-01 -3.51562882298E-02
4.6967301E+01 -9.35084882589E-04 5.16080421966E-01 -4.91878874596E-01 -2.53344277658E-01 -8.15375171983E-02
2.5906579E+01 4.27094865265E-04 2.83355719909E-01 -3.15073394110E-01 -1.78266477193E-01 -5.79202208991E-02
1.3792467E+01 -2.40832973648E-04 4.36743700289E-02 3.93921588644E-01 2.69954393825E-01 9.04738200164E-02
7.8766639E+00 2.39887025715E-04 2.02920234021E-04 7.05074957091E-01 7.60075835793E-01 2.85804681578E-01
4.4093089E+00 -1.43707168297E-04 6.56679401555E-04 2.74290471204E-01 2.99953127505E-01 9.69759472191E-02
2.3919061E+00 8.02315897881E-05 -4.28919787109E-04 2.56933674873E-02 -5.80070265269E-01 -2.56120047378E-01
1.2960177E+00 -4.69534914475E-05 5.30806996591E-05 2.83933664410E-03 -6.99673083325E-01 -4.61149617176E-01
6.9366604E-01 1.94299695950E-05 -5.10294674314E-05 1.79626721605E-04 -2.03902910631E-01 -2.23550230095E-01
2.9061402E-01 -6.76402605253E-06 1.53518750953E-05 4.95903770855E-05 -7.86508532173E-03 4.66264376859E-01
1.3490949E-01 2.97604361136E-06 -5.10176980680E-06 -4.68167553148E-05 3.75685389204E-04 6.49491722927E-01
6.0603301E-02 -7.35100335464E-07 1.62033234411E-06 4.29048187090E-06 -2.25940878461E-04 1.90687814951E-01
Sb s
2.9061402E-01 1.00000000000E+00
Sb s
6.0603301E-02 1.00000000000E+00
Sb p
7.3073716E+04 4.21089125998E-05 1.93717948415E-05 -8.17909893911E-06 -2.09442054113E-06
1.7296019E+04 3.75258900690E-04 1.72893613372E-04 -7.32753212519E-05 -1.88779361791E-05
5.6181419E+03 2.17434388256E-03 1.00492090514E-03 -4.24707921319E-04 -1.08786078492E-04
2.1506621E+03 9.66677754996E-03 4.50422180885E-03 -1.91295937560E-03 -4.92930446639E-04
9.1397715E+02 3.47231649365E-02 1.64513700801E-02 -6.98612942073E-03 -1.79076840527E-03
4.1802644E+02 1.00647673396E-01 4.93131168014E-02 -2.11538223518E-02 -5.46085569996E-03
2.0171101E+02 2.24200641851E-01 1.15637960663E-01 -4.99051566005E-02 -1.28127495769E-02
1.0108052E+02 3.49902490245E-01 1.93109449779E-01 -8.51834950836E-02 -2.21444001205E-02
5.2044784E+01 3.17255636286E-01 1.58779145731E-01 -6.67088185422E-02 -1.68124429230E-02
2.6995910E+01 1.26821112141E-01 -1.33997275601E-01 8.43691691790E-02 2.22462757036E-02
1.3952053E+01 1.38809007260E-02 -4.96487869322E-01 3.19195463720E-01 8.91178125576E-02
7.3224783E+00 9.18688770300E-04 -4.17455637963E-01 2.77577169991E-01 7.26881096885E-02
3.6999388E+00 -3.23536093201E-04 -9.58911342668E-02 -2.78453200639E-01 -9.51163229286E-02
1.8335460E+00 5.86649760493E-05 -3.06140991470E-03 -6.12404182552E-01 -2.27402631097E-01
8.7620882E-01 -7.43334240124E-05 -1.23659311438E-03 -3.15600232812E-01 -1.12345318156E-01
3.2726151E-01 2.05679539599E-05 2.51422044535E-04 -2.62942303427E-02 3.32755801391E-01
1.3493478E-01 -9.55612866494E-06 -9.91930500239E-05 1.82024539085E-03 5.72242370340E-01
5.2899245E-02 3.12922904375E-06 3.67342398484E-05 -9.03682080465E-04 2.67832743109E-01
Sb p
3.2726151E-01 1.00000000000E+00
Sb p
5.2899245E-02 1.00000000000E+00
Sb d
2.9054307E+03 1.61821014797E-04 -6.26380679539E-05
8.7936005E+02 1.58915150528E-03 -6.16626862476E-04
3.4358416E+02 9.38318838432E-03 -3.65991793319E-03
1.5303112E+02 3.82800879781E-02 -1.50520980884E-02
7.3458491E+01 1.13312103452E-01 -4.52693634828E-02
3.7042594E+01 2.40241151400E-01 -9.67217028366E-02
1.9121097E+01 3.50486970531E-01 -1.35868485778E-01
1.0033749E+01 3.18118692308E-01 -9.40487076439E-02
5.2571667E+00 1.39114645076E-01 1.24161473766E-01
2.6922748E+00 2.17027785799E-02 3.65342810413E-01
1.3326745E+00 9.46525134104E-04 4.22377325409E-01
6.3262090E-01 -6.34027663416E-06 2.23997079679E-01
3.3038880E-01 4.17641404795E-06 5.06478546746E-02
1.3177378E-01 -9.19575841674E-06 7.82012189884E-03
Sb d
3.3038880E-01 1.00000000000E+00
Sb d
1.3177378E-01 1.00000000000E+00
Sb f
2.7983456E-01 1.00000000000E+00
end
basis "Te_dyall_nrpvtz(fi)" SPHERICAL
Te s
4.1123272E+07 1.58647239591E-06 5.14477577454E-07 2.28255082413E-07 1.01705990092E-07 3.32428118289E-08
9.6926695E+06 1.00277583921E-05 3.25237957422E-06 1.44298521011E-06 6.42963027716E-07 2.10248564049E-07
2.7939206E+06 4.33343393188E-05 1.40539887125E-05 6.23532132326E-06 2.77834893895E-06 9.08017308679E-07
9.2294012E+05 1.57719478716E-04 5.11719529371E-05 2.27045597611E-05 1.01167377935E-05 3.30859445388E-06
3.3649694E+05 5.12640704923E-04 1.66387999146E-04 7.38295428335E-05 3.28979897440E-05 1.07502080839E-05
1.3232749E+05 1.52908369397E-03 4.97145238073E-04 2.20643639909E-04 9.83204876760E-05 3.21602752546E-05
5.5278220E+04 4.24965240132E-03 1.38583695479E-03 6.15333880515E-04 2.74227898120E-04 8.95976613914E-05
2.4264772E+04 1.10828177244E-02 3.64188426039E-03 1.61877593781E-03 7.21561518122E-04 2.36078839691E-04
1.1106148E+04 2.70918971970E-02 9.03590643666E-03 4.02490928699E-03 1.79492597395E-03 5.86398749002E-04
5.2704550E+03 6.13631574178E-02 2.11198100078E-02 9.44940003923E-03 4.21775520429E-03 1.38067975609E-03
2.5817140E+03 1.25317114337E-01 4.57765267349E-02 2.06579841345E-02 9.23761640829E-03 3.01843240089E-03
1.3012514E+03 2.18686999767E-01 8.95073238767E-02 4.10681757745E-02 1.84269530295E-02 6.04131302114E-03
6.7316305E+02 2.96486753544E-01 1.48241580727E-01 7.01505980776E-02 3.16839179113E-02 1.03630225806E-02
3.5615517E+02 2.64681559147E-01 1.80643660420E-01 9.01183757493E-02 4.11508086959E-02 1.35671530861E-02
1.9146559E+02 1.19347525118E-01 7.97885520917E-02 4.31020019306E-02 2.01108951273E-02 6.52588518741E-03
1.0204227E+02 1.68225811768E-02 -2.40834689862E-01 -1.58974895943E-01 -7.70619348417E-02 -2.53752558740E-02
5.6149626E+01 3.69959607882E-04 -5.14986147747E-01 -4.56790396368E-01 -2.36186045687E-01 -7.99295072455E-02
3.0891271E+01 6.74509675469E-05 -3.60132291714E-01 -4.16716270622E-01 -2.31245697960E-01 -7.80900805526E-02
1.6461699E+01 -5.50453369707E-05 -7.55284337322E-02 2.14615069269E-01 1.34236443402E-01 4.43111300890E-02
9.4629935E+00 -4.02228650267E-05 3.27647578710E-05 7.28131777675E-01 7.20557500154E-01 2.83495342145E-01
5.3349395E+00 1.32928998517E-05 -1.87610285574E-03 3.86272054237E-01 5.02778329034E-01 1.86630030038E-01
2.9102550E+00 -5.37505149894E-06 9.48103889119E-04 5.21141046383E-02 -4.32112927631E-01 -1.96481463373E-01
1.5690364E+00 7.14922082582E-06 -2.63666229364E-04 3.22121338005E-03 -7.88416982143E-01 -5.08569231240E-01
8.3353491E-01 -2.14206759413E-06 1.48310798273E-04 6.25437352848E-04 -2.86624462524E-01 -3.12323944028E-01
3.4315865E-01 7.55980341448E-07 -4.87086351527E-05 -5.19713299993E-05 -1.31602880251E-02 4.63518388541E-01
1.6062556E-01 -4.12565869153E-07 1.91671534707E-05 -2.19303527478E-05 8.06378366463E-04 6.72436541732E-01
7.2057812E-02 8.69081179198E-08 -5.34032743337E-06 -5.96368493199E-06 -3.80722256965E-04 1.96991760043E-01
Te s
3.4315865E-01 1.00000000000E+00
Te s
7.2057812E-02 1.00000000000E+00
Te p
7.7669376E+04 4.06195608911E-05 1.87862124841E-05 8.06264275900E-06 -2.22876261231E-06
1.8383969E+04 3.62084035862E-04 1.67692273753E-04 7.22220407825E-05 -2.00916887096E-05
5.9710473E+03 2.09951282953E-03 9.75437835407E-04 4.19042458878E-04 -1.15871426445E-04
2.2856703E+03 9.34709668916E-03 4.37725034075E-03 1.88915294332E-03 -5.25653483462E-04
9.7141288E+02 3.36556038586E-02 1.60236446132E-02 6.91666239003E-03 -1.91405423626E-03
4.4436295E+02 9.79724593328E-02 4.82127880624E-02 2.10166575789E-02 -5.85899062968E-03
2.1449579E+02 2.19824245407E-01 1.13860678917E-01 4.99560113440E-02 -1.38483886588E-02
1.0755321E+02 3.47112124152E-01 1.92372201560E-01 8.62370800450E-02 -2.42167398153E-02
5.5438818E+01 3.20986209986E-01 1.63966993807E-01 7.04858979155E-02 -1.92029929364E-02
2.8824471E+01 1.32586431977E-01 -1.22347207517E-01 -7.99568941329E-02 2.28084596505E-02
1.4928705E+01 1.54008619627E-02 -4.91264612790E-01 -3.21561092498E-01 9.73655812151E-02
7.8620054E+00 8.94792988838E-04 -4.25651547566E-01 -2.91152788708E-01 8.27771277328E-02
4.0008910E+00 -3.05246693244E-04 -1.02229141171E-01 2.67497412197E-01 -1.00067960277E-01
1.9986700E+00 4.81400672661E-05 -3.64842144527E-03 6.18376197206E-01 -2.53655884386E-01
9.6982505E-01 -7.40614458839E-05 -1.26261109578E-03 3.19786615716E-01 -1.22856446881E-01
3.7754133E-01 2.11329491734E-05 2.72881777475E-04 2.76956564581E-02 3.58673539676E-01
1.5769296E-01 -9.18905876648E-06 -9.61122020317E-05 -1.28278744190E-03 5.71914113492E-01
6.2375111E-02 3.11975544695E-06 3.85913194988E-05 9.00192929768E-04 2.51040876185E-01
Te p
3.7754133E-01 1.00000000000E+00
Te p
6.2375111E-02 1.00000000000E+00
Te d
3.1359290E+03 1.51371459091E-04 -6.05340150447E-05
9.4931256E+02 1.49020999678E-03 -5.97776631532E-04
3.7101243E+02 8.83947492962E-03 -3.56255623981E-03
1.6535583E+02 3.63609141935E-02 -1.47803656218E-02
7.9469541E+01 1.08736544026E-01 -4.48872729642E-02
4.0143591E+01 2.33911841777E-01 -9.75157825894E-02
2.0779515E+01 3.47201639960E-01 -1.39638914597E-01
1.0942272E+01 3.22965346841E-01 -1.01760314547E-01
5.7631578E+00 1.46633103589E-01 1.17353352880E-01
2.9723945E+00 2.42888715739E-02 3.67105398026E-01
1.4863085E+00 1.04086424668E-03 4.28825296483E-01
7.1321938E-01 6.07587128829E-06 2.17756748446E-01
3.8849309E-01 -8.80267114485E-06 4.69662181726E-02
1.5854467E-01 -9.63782803119E-06 8.64238407958E-03
Te d
3.8849309E-01 1.00000000000E+00
Te d
1.5854467E-01 1.00000000000E+00
Te f
3.3263860E-01 1.00000000000E+00
end
basis "I_dyall_nrpvtz(fi)" SPHERICAL
I s
4.2817591E+07 -1.55371307033E-06 -5.04519397661E-07 -2.24744154075E-07 1.01341638602E-07 3.44604253215E-08
1.0203920E+07 -9.78425165685E-06 -3.17766453859E-06 -1.41555450512E-06 6.38334179277E-07 2.17168713037E-07
2.9605124E+06 -4.20493088910E-05 -1.36551472378E-05 -6.08291135217E-06 2.74288499530E-06 9.32597071640E-07
9.8268303E+05 -1.52340101935E-04 -4.94929479419E-05 -2.20486666548E-05 9.94291454078E-06 3.38316773608E-06
3.5947353E+05 -4.93707874141E-04 -1.60448734892E-04 -7.14823291638E-05 3.22328316648E-05 1.09577145587E-05
1.4168258E+05 -1.46972291063E-03 -4.78461332408E-04 -2.13211305029E-04 9.61555951623E-05 3.27237154213E-05
5.9289696E+04 -4.07711334866E-03 -1.33106973637E-03 -5.93396894705E-04 2.67606528191E-04 9.09597558465E-05
2.6075208E+04 -1.06068567801E-02 -3.48879147177E-03 -1.55694355709E-03 7.02390815174E-04 2.39102143728E-04
1.1963356E+04 -2.58652334704E-02 -8.62951595750E-03 -3.85897902415E-03 1.74138952056E-03 5.91834098933E-04
5.6922819E+03 -5.85486846542E-02 -2.01353689820E-02 -9.04306510825E-03 4.08519135088E-03 1.39141479816E-03
2.7946898E+03 -1.20021614172E-01 -4.36977471660E-02 -1.97879692038E-02 8.95277903849E-03 3.04317126296E-03
1.4106590E+03 -2.11608475301E-01 -8.59482951906E-02 -3.95478267229E-02 1.79579800106E-02 6.12603076480E-03
7.3042526E+02 -2.92633594440E-01 -1.44077295593E-01 -6.82939072255E-02 3.11966018791E-02 1.06142545423E-02
3.8680603E+02 -2.70888331036E-01 -1.80960979957E-01 -9.02901012086E-02 4.17194063705E-02 1.43118488018E-02
2.0807238E+02 -1.30469311872E-01 -9.36866603288E-02 -5.05480749172E-02 2.37850772479E-02 8.04537693618E-03
1.1038497E+02 -2.05203899379E-02 2.15488938045E-01 1.41115129178E-01 -6.89735840417E-02 -2.35921716185E-02
6.0784698E+01 -1.77736616492E-04 5.09396539038E-01 4.44821205294E-01 -2.32418069969E-01 -8.18990881156E-02
3.3450113E+01 -2.62391449148E-04 3.81110382316E-01 4.41828597276E-01 -2.47173047088E-01 -8.68705378819E-02
1.7894017E+01 1.78377659833E-04 8.70341619042E-02 -1.63472006394E-01 9.96711343478E-02 3.30783181438E-02
1.0303322E+01 -4.68605612859E-05 4.20440029173E-04 -7.28088774322E-01 7.14802317244E-01 2.93063804753E-01
5.8133774E+00 4.27665455542E-05 2.15574347831E-03 -4.19513523022E-01 5.55340839053E-01 2.17624204268E-01
3.1653995E+00 -2.66172923074E-05 -1.08375213791E-03 -6.13749503268E-02 -4.00973646307E-01 -1.88898726295E-01
1.7145696E+00 9.57022247121E-06 3.27686971065E-04 -3.19387757483E-03 -8.11888956112E-01 -5.52502127085E-01
9.1606871E-01 -5.05832055315E-06 -1.81886364282E-04 -7.66225326609E-04 -2.98765662780E-01 -3.36390201242E-01
3.9187814E-01 1.85113453777E-06 6.33089520789E-05 1.20623651177E-04 -1.48098886130E-02 4.81391629455E-01
1.8415400E-01 -6.85035684200E-07 -2.34127887232E-05 1.54096724042E-05 4.54606230975E-04 6.83600393796E-01
8.2941485E-02 1.90564560513E-07 6.50210961055E-06 1.16984442081E-05 -3.88427506843E-04 1.94369349592E-01
I s
3.9187814E-01 1.00000000000E+00
I s
8.2941485E-02 1.00000000000E+00
I p
8.1772813E+04 3.97860500262E-05 1.84945258584E-05 8.06000290526E-06 -2.36550244666E-06
1.9354970E+04 3.54702808864E-04 1.65099241745E-04 7.21890731971E-05 -2.13240279840E-05
6.2864202E+03 2.05740925379E-03 9.60719397779E-04 4.19092317979E-04 -1.23036757140E-04
2.4064466E+03 9.16709665431E-03 4.31423485381E-03 1.89037444736E-03 -5.58517956538E-04
1.0228217E+03 3.30561283496E-02 1.58155044410E-02 6.93248731945E-03 -2.03691606066E-03
4.6794403E+02 9.64742790602E-02 4.76971489047E-02 2.11105927663E-02 -6.24959701595E-03
2.2594220E+02 2.17379115906E-01 1.13124118133E-01 5.04124517798E-02 -1.48403077441E-02
1.1334946E+02 3.45504900165E-01 1.92397762688E-01 8.75902913039E-02 -2.61266035290E-02
5.8476282E+01 3.22958001178E-01 1.67083169005E-01 7.31861085044E-02 -2.11861257943E-02
3.0455186E+01 1.35828609945E-01 -1.16330838897E-01 -7.83901317056E-02 2.38084076320E-02
1.5807688E+01 1.62727433012E-02 -4.89033863359E-01 -3.26357895800E-01 1.05370697071E-01
8.3520689E+00 8.82271315954E-04 -4.29163045282E-01 -2.99769671001E-01 9.07804654946E-02
4.2753011E+00 -3.03285246695E-04 -1.05593287740E-01 2.65150725886E-01 -1.06554169365E-01
2.1509502E+00 4.56327756461E-05 -4.01466817186E-03 6.23963703869E-01 -2.78038260772E-01
1.0583675E+00 -7.59889727319E-05 -1.26224127345E-03 3.17419074002E-01 -1.27847500466E-01
4.2807669E-01 2.27595097324E-05 2.91251811601E-04 2.82020169119E-02 3.81469795831E-01
1.8058404E-01 -9.17272687502E-06 -8.95999117250E-05 -6.27545902620E-04 5.70491942425E-01
7.1972171E-02 3.24957088601E-06 3.99422557692E-05 8.72781088462E-04 2.37522233759E-01
I p
4.2807669E-01 1.00000000000E+00
I p
7.1972171E-02 1.00000000000E+00
I d
3.3687553E+03 1.42739621881E-04 -5.87664045307E-05
1.0199515E+03 1.40839194225E-03 -5.81899124968E-04
3.9870085E+02 8.38804217833E-03 -3.48076717572E-03
1.7778798E+02 3.47577594001E-02 -1.45526961506E-02
8.5530666E+01 1.04886884992E-01 -4.45829833775E-02
4.3268774E+01 2.28500297533E-01 -9.82544148243E-02
2.2450888E+01 3.44269394640E-01 -1.43077931365E-01
1.1858461E+01 3.26874663514E-01 -1.08506680829E-01
6.2734035E+00 1.53043824580E-01 1.11717528349E-01
3.2553355E+00 2.65949682606E-02 3.69229910496E-01
1.6423093E+00 1.13097533103E-03 4.34139534461E-01
7.9510039E-01 1.64245383818E-05 2.11868512448E-01
4.4933710E-01 -2.19343177883E-05 4.39236267234E-02
1.8644465E-01 -1.04783004473E-05 9.28153443007E-03
I d
4.4933710E-01 1.00000000000E+00
I d
1.8644465E-01 1.00000000000E+00
I f
3.9294167E-01 1.00000000000E+00
end
basis "Xe_dyall_nrpvtz(fi)" SPHERICAL
Xe s
4.3471487E+07 1.55575829205E-06 5.05829088568E-07 2.26202789328E-07 -1.03160537266E-07 3.62634365552E-08
1.0522610E+07 9.75378008113E-06 3.17188289030E-06 1.41849135848E-06 -6.46924414776E-07 2.27503256809E-07
3.0797748E+06 4.16418493241E-05 1.35400624579E-05 6.05505609220E-06 -2.76142231994E-06 9.70622532602E-07
1.0285514E+06 1.49995847636E-04 4.87947384608E-05 2.18225166757E-05 -9.95264609685E-06 3.50043563374E-06
3.7792434E+05 4.84047797502E-04 1.57507312063E-04 7.04438282664E-05 -3.21265942001E-05 1.12909332865E-05
1.4948527E+05 1.43488566178E-03 4.67715788386E-04 2.09237302708E-04 -9.54337648334E-05 3.35699501904E-05
6.2773749E+04 3.96305148091E-03 1.29533168754E-03 5.79693165790E-04 -2.64408445519E-04 9.29150393185E-05
2.7696767E+04 1.02772158799E-02 3.38390403508E-03 1.51600465125E-03 -6.91670696303E-04 2.43359670044E-04
1.2738958E+04 2.50304903549E-02 8.35602724252E-03 3.75082445206E-03 -1.71189952577E-03 6.01536143297E-04
6.0714340E+03 5.66955157491E-02 1.94957512678E-02 8.78866048228E-03 -4.01512116827E-03 1.41339205943E-03
2.9840404E+03 1.16592168085E-01 4.23750217511E-02 1.92558624504E-02 -8.81134090039E-03 3.09691387333E-03
1.5067483E+03 2.07202056945E-01 8.37846136454E-02 3.86759820192E-02 -1.77587970841E-02 6.26041209591E-03
7.7948807E+02 2.90932969042E-01 1.41969899846E-01 6.74619839487E-02 -3.11662906605E-02 1.09674617565E-02
4.1185010E+02 2.75606682014E-01 1.82016753782E-01 9.10013538409E-02 -4.25092940568E-02 1.50617822851E-02
2.2073519E+02 1.36844807092E-01 1.00588788394E-01 5.43537510382E-02 -2.58830032583E-02 9.09114565216E-03
1.1619259E+02 2.21902338359E-02 -2.09258783496E-01 -1.37270677679E-01 6.79290551684E-02 -2.40892274145E-02
6.3688874E+01 2.43277300638E-05 -5.12932071380E-01 -4.48960603874E-01 2.37360191760E-01 -8.63984014477E-02
3.4882069E+01 3.60387124015E-04 -3.85439163609E-01 -4.49047352289E-01 2.55341966372E-01 -9.32645679170E-02
1.8557499E+01 -2.46737694123E-04 -8.65783799265E-02 1.75158457965E-01 -1.10516971191E-01 3.90483140363E-02
1.0675360E+01 9.82439567083E-05 4.93266971763E-05 7.37466913851E-01 -7.45360424699E-01 3.16931943366E-01
6.0034789E+00 -7.44517316680E-05 -2.19833657040E-03 4.08274173218E-01 -5.41792838873E-01 2.20669454724E-01
3.2630109E+00 4.68296711269E-05 1.16399438247E-03 5.63394790098E-02 4.45498797208E-01 -2.18493475051E-01
1.7817079E+00 -2.14330665414E-05 -3.86657658736E-04 3.08704601093E-03 8.11417755339E-01 -6.01703753460E-01
9.5954248E-01 1.06255244018E-05 2.11720493782E-04 5.93013961243E-04 2.69355852527E-01 -3.16203471560E-01
4.3603301E-01 -4.08213773865E-06 -7.94111789613E-05 -1.28463998274E-04 1.34458250123E-02 5.14823660252E-01
2.0542009E-01 1.48429585668E-06 2.67619081431E-05 -3.69125155111E-05 3.63505832786E-04 6.84633739310E-01
9.3205002E-02 -3.83035083600E-07 -7.34776749672E-06 -1.03809213170E-05 3.07704070793E-04 1.85394817537E-01
Xe s
4.3603301E-01 1.00000000000E+00
Xe s
9.3205002E-02 1.00000000000E+00
Xe p
8.5379335E+04 3.94874259344E-05 1.84454581923E-05 8.15909386026E-06 -2.49651595966E-06
2.0208626E+04 3.52058065604E-04 1.64663325211E-04 7.30703784571E-05 -2.25028189268E-05
6.5637103E+03 2.04241018380E-03 9.58380935953E-04 4.24342227902E-04 -1.29882243959E-04
2.5126351E+03 9.10393824083E-03 4.30534752910E-03 1.91462968210E-03 -5.89768704084E-04
1.0680148E+03 3.28518843843E-02 1.57950044375E-02 7.02782357495E-03 -2.15296142615E-03
4.8867296E+02 9.59841256288E-02 4.76875448423E-02 2.14241698856E-02 -6.61313290732E-03
2.3599924E+02 2.16633558154E-01 1.13313801691E-01 5.12727728149E-02 -1.57401105229E-02
1.1843932E+02 3.45054523033E-01 1.93170189694E-01 8.93004096982E-02 -2.77815522992E-02
6.1137840E+01 3.23515225652E-01 1.68515496309E-01 7.50000593590E-02 -2.26431061922E-02
3.1875521E+01 1.36752014129E-01 -1.15400464187E-01 -7.95736740695E-02 2.52956326704E-02
1.6579882E+01 1.64790696018E-02 -4.89977189654E-01 -3.33970251374E-01 1.12947440621E-01
8.7850261E+00 8.79633379466E-04 -4.28605603332E-01 -3.03898805993E-01 9.60767886091E-02
4.5169954E+00 -3.19182674165E-04 -1.05931502532E-01 2.71870254760E-01 -1.15174724736E-01
2.2865815E+00 5.32132869205E-05 -4.07551168012E-03 6.30066490852E-01 -3.00259154614E-01
1.1388830E+00 -8.07734450211E-05 -1.23839414989E-03 3.08503057772E-01 -1.25718575896E-01
4.7772469E-01 2.51565335461E-05 2.93577152010E-04 2.69227182056E-02 4.03235540483E-01
2.0325966E-01 -1.08197816060E-05 -1.05367742352E-04 -9.23962683288E-04 5.67405006369E-01
8.1624089E-02 3.11143248067E-06 3.18733535084E-05 4.10971240885E-04 2.25302610552E-01
Xe p
4.7772469E-01 1.00000000000E+00
Xe p
8.1624089E-02 1.00000000000E+00
Xe d
3.6058897E+03 1.35362897915E-04 -5.72058829295E-05
1.0919062E+03 1.33828264752E-03 -5.67788903056E-04
4.2691500E+02 7.99890044026E-03 -3.40755775747E-03
1.9045794E+02 3.33633550267E-02 -1.43447497901E-02
9.1711057E+01 1.01503805793E-01 -4.42951902961E-02
4.6456861E+01 2.23654178629E-01 -9.88767530794E-02
2.4157080E+01 3.41529431454E-01 -1.46197242957E-01
1.2794448E+01 3.30204637122E-01 -1.14628753095E-01
6.7947444E+00 1.58783496038E-01 1.06656599976E-01
3.5447045E+00 2.87316931614E-02 3.71422567322E-01
1.8024254E+00 1.21895249128E-03 4.38686450762E-01
8.7910531E-01 2.62757431650E-05 2.06606677090E-01
5.1278541E-01 -3.55469114568E-05 4.14491694279E-02
2.1522200E-01 -1.15441045518E-05 9.75121983272E-03
Xe d
5.1278541E-01 1.00000000000E+00
Xe d
2.1522200E-01 1.00000000000E+00
Xe f
4.6091425E-01 1.00000000000E+00
end
basis "Tl_dyall_nrpvtz(fi)" SPHERICAL
Tl s
4.1486829E+07 3.80817832919E-06 -1.26975365369E-06 6.03618296781E-07 3.01912504460E-07 1.31159027073E-07 -3.76260947424E-08
1.1138983E+07 2.30641644916E-05 -7.68991291312E-06 3.65576039209E-06 1.82846062232E-06 7.94270019781E-07 -2.27789889510E-07
3.4710892E+06 9.37985483204E-05 -3.12819097619E-05 1.48712714772E-05 7.43827211516E-06 3.23143736907E-06 -9.27059941908E-07
1.2120021E+06 3.23889375605E-04 -1.08049075483E-04 5.13710306019E-05 2.56940640838E-05 1.11611627275E-05 -3.20071279793E-06
4.6072455E+05 1.00831279833E-03 -3.36777503449E-04 1.60137793382E-04 8.01022844963E-05 3.48003589984E-05 -9.98459625291E-06
1.8725039E+05 2.89781301314E-03 -9.70101911100E-04 4.61481516154E-04 2.30846269517E-04 1.00277362838E-04 -2.87544471429E-05
8.0382873E+04 7.77824960018E-03 -2.61896783623E-03 1.24685362333E-03 6.23880163826E-04 2.71071106122E-04 -7.77817687483E-05
3.6124823E+04 1.95578822077E-02 -6.66223258736E-03 3.17782458240E-03 1.59066310906E-03 6.91055977891E-04 -1.98143038283E-04
1.6888671E+04 4.57405456036E-02 -1.59708608496E-02 7.64626801630E-03 3.83119309314E-03 1.66523440494E-03 -4.77918862476E-04
8.1758470E+03 9.74562625832E-02 -3.56950409582E-02 1.72201855074E-02 8.64321484714E-03 3.75731305977E-03 -1.07725155729E-03
4.0849867E+03 1.81382721150E-01 -7.28288601443E-02 3.56431244007E-02 1.79556298067E-02 7.81509539505E-03 -2.24400652221E-03
2.1005119E+03 2.73682515175E-01 -1.29575297690E-01 6.51735368589E-02 3.30466872963E-02 1.43995954617E-02 -4.12853135813E-03
1.1076348E+03 2.93420045313E-01 -1.82573426268E-01 9.63454740305E-02 4.94495792800E-02 2.16245716656E-02 -6.21957282563E-03
5.9507547E+02 1.79819399766E-01 -1.45919563857E-01 8.32605159050E-02 4.36020260294E-02 1.91346163015E-02 -5.47672452993E-03
3.1925755E+02 4.23041641944E-02 1.02652681755E-01 -7.14029340504E-02 -3.89600718148E-02 -1.72389054305E-02 4.91069025024E-03
1.7856201E+02 9.03225629160E-04 4.53084603337E-01 -3.99459000575E-01 -2.33337969584E-01 -1.05325742796E-01 3.05276753066E-02
1.0039648E+02 7.65893397932E-04 4.64980272702E-01 -5.62861828248E-01 -3.58322733607E-01 -1.65048910852E-01 4.76087431517E-02
5.6635586E+01 -4.99034079793E-04 1.60567491065E-01 -6.31634343681E-02 -4.63858485512E-02 -2.36911138240E-02 7.46326452039E-03
3.3320803E+01 2.77157454937E-04 1.07055294068E-02 7.01361303526E-01 7.60410184167E-01 4.03170203229E-01 -1.20674021837E-01
1.9155870E+01 -2.00163940585E-04 2.25315836383E-03 5.73212735332E-01 7.94939965713E-01 4.31782680701E-01 -1.27336893030E-01
1.0693387E+01 1.37131170931E-04 -1.20406918781E-03 1.21981019076E-01 -2.50797528553E-01 -1.55826018397E-01 4.31921011792E-02
6.1516693E+00 -8.77190602362E-05 5.22297520551E-04 3.63091173395E-03 -9.10126936727E-01 -8.82191984073E-01 3.03876106688E-01
3.4855289E+00 5.65348731471E-05 -3.69031208085E-04 1.95737909791E-03 -3.76602857991E-01 -5.67861622202E-01 1.89036421143E-01
2.0130158E+00 -3.05604629835E-05 2.00707887859E-04 -8.05374424042E-04 -3.54334430637E-02 5.08526582394E-01 -2.09644540331E-01
1.0590305E+00 1.23476435421E-05 -7.22807661813E-05 1.13669636084E-04 -4.68432810214E-03 8.15540977297E-01 -4.33778457408E-01
5.4549288E-01 -4.42704701847E-06 2.78818834940E-05 -8.72665277051E-05 -3.68441078164E-05 2.81677713840E-01 -2.53230667917E-01
1.9053454E-01 1.36546081761E-06 -8.35542338211E-06 1.98453358811E-05 -1.55561597615E-04 9.94067948112E-03 3.99888649407E-01
8.7658477E-02 -7.10751192184E-07 4.33521937970E-06 -1.01042848172E-05 7.67983561030E-05 -1.71295307680E-03 6.42622206360E-01
3.9023491E-02 1.93322109662E-07 -1.18544646905E-06 2.86004977569E-06 -1.84751822426E-05 3.94148648419E-04 2.14189203901E-01
Tl s
1.9053454E-01 1.00000000000E+00
Tl s
3.9023491E-02 1.00000000000E+00
Tl p
4.0824072E+05 1.10926594009E-05 -5.59375479753E-06 -2.77918837365E-06 -1.13846503948E-06 2.44079482103E-07
9.6596905E+04 9.93222749144E-05 -5.01297068235E-05 -2.48839935699E-05 -1.01566993756E-05 2.16934937077E-06
3.1379910E+04 5.82684673390E-04 -2.94544696518E-04 -1.46419000471E-04 -5.99792826075E-05 1.28577670480E-05
1.2021103E+04 2.67064722306E-03 -1.35592052285E-03 -6.74037270119E-04 -2.75242706808E-04 5.88000024584E-05
5.1199580E+03 1.01870739233E-02 -5.21756568915E-03 -2.60166245023E-03 -1.06638390280E-03 2.28598689757E-04
2.3512017E+03 3.29777336324E-02 -1.72001365578E-02 -8.60508137409E-03 -3.51898048608E-03 7.51923185514E-04
1.1430631E+03 8.96042924734E-02 -4.83172503228E-02 -2.43932374242E-02 -1.00277195007E-02 2.15075093583E-03
5.8086395E+02 1.95372081472E-01 -1.11068027976E-01 -5.67328717694E-02 -2.32993090892E-02 4.97944171337E-03
3.0533741E+02 3.15266497353E-01 -1.91937582474E-01 -1.00100175612E-01 -4.15100851186E-02 8.92398173238E-03
1.6489112E+02 3.23570920472E-01 -1.93024574944E-01 -9.94073584691E-02 -4.06779575397E-02 8.64834073642E-03
9.0541247E+01 1.70189649130E-01 4.18103308597E-02 4.94374194010E-02 2.25833434865E-02 -4.78109000932E-03
4.9935845E+01 3.20929560875E-02 4.29520772145E-01 3.45812294299E-01 1.59210719495E-01 -3.48935495465E-02
2.8069678E+01 1.19154995904E-03 4.69204630547E-01 3.92614227846E-01 1.75626604978E-01 -3.75206273766E-02
1.5630042E+01 -5.61269868868E-06 1.73364999834E-01 -1.30719779425E-01 -9.43688035211E-02 2.06649467298E-02
8.4667911E+00 -9.27611585515E-05 1.74872708574E-02 -6.21895519236E-01 -4.21759224353E-01 9.88244680205E-02
4.6072991E+00 -1.60592000614E-05 9.61852671696E-04 -4.12571806268E-01 -2.94622981490E-01 6.47383401033E-02
2.3666796E+00 7.97063181069E-06 -1.47139913349E-04 -6.65519349277E-02 3.62789878367E-01 -1.02004522103E-01
1.1906493E+00 1.36219970175E-06 -1.37395622096E-05 -1.17264031984E-03 6.20898852530E-01 -1.90765116307E-01
5.6769629E-01 1.81848301104E-06 -3.53348125474E-05 -7.87438747704E-04 2.73345754082E-01 -7.85009877891E-02
2.0210325E-01 -2.20580496979E-07 5.97860938117E-06 1.47701997991E-04 1.94748659318E-02 2.77220619914E-01
8.0843990E-02 1.24672052090E-07 -2.91466390844E-06 -5.68745894636E-05 -1.57670312294E-03 5.71012131870E-01
3.1569709E-02 -4.39894724317E-08 1.00310775624E-06 2.00199469086E-05 6.11053213800E-04 3.08721824423E-01
Tl p
2.0210325E-01 1.00000000000E+00
Tl p
3.1569709E-02 1.00000000000E+00
Tl d
8.2715632E+03 -1.66240521017E-04 8.64751435337E-05 2.90765720228E-05
2.5065848E+03 -1.65587393556E-03 8.60833743007E-04 2.87456702527E-04
9.8161428E+02 -9.95180881023E-03 5.22997034761E-03 1.75924106414E-03
4.3882029E+02 -4.18309237040E-02 2.22015364210E-02 7.44800778197E-03
2.1231869E+02 -1.26859827222E-01 6.90271560408E-02 2.33700476146E-02
1.0828978E+02 -2.69546696165E-01 1.48032222045E-01 4.99340065711E-02
5.6971104E+01 -3.73446839415E-01 1.94561734636E-01 6.55628706198E-02
3.0632921E+01 -2.82399358786E-01 5.00037526677E-02 6.67572399890E-03
1.6427808E+01 -9.37970188649E-02 -2.91275099766E-01 -1.25480751116E-01
8.6470677E+00 -9.80224538290E-03 -4.85833012152E-01 -2.07927540383E-01
4.5161526E+00 -6.81157694739E-04 -2.99032290041E-01 -5.92029724811E-02
2.2458945E+00 1.49648872058E-05 -5.97537691157E-02 2.95993066597E-01
1.0702770E+00 -3.09692784645E-05 -1.72815555990E-03 4.75100587109E-01
4.8285746E-01 1.63037119479E-05 -4.89316586696E-04 3.36609562158E-01
2.0426900E-01 -6.54695738518E-06 1.60555539438E-04 9.28144357378E-02
7.8780662E-02 1.86340566840E-06 -4.25544014410E-05 4.06444717674E-03
Tl d
2.0426900E-01 1.00000000000E+00
Tl d
7.8780662E-02 1.00000000000E+00
Tl f
9.0416285E+02 -3.75320209159E-04
3.1972055E+02 -3.70217046057E-03
1.3912395E+02 -2.03239791149E-02
6.7190578E+01 -7.10142694581E-02
3.4195055E+01 -1.73608561184E-01
1.7929134E+01 -2.90890475020E-01
9.4072867E+00 -3.42482991847E-01
4.8796856E+00 -2.71698593514E-01
2.4211949E+00 -1.24580607947E-01
1.0759771E+00 -2.30617349989E-02
2.3218136E-01 -4.02772641059E-04
Tl f
2.3218136E-01 1.00000000000E+00
end
basis "Pb_dyall_nrpvtz(fi)" SPHERICAL
Pb s
4.2182926E+07 3.75179242982E-06 -1.25171678496E-06 5.95843941155E-07 2.99077452179E-07 1.31854785969E-07 -4.08675084428E-08
1.1487930E+07 2.26016276016E-05 -7.54034976973E-06 3.58954290284E-06 1.80162520543E-06 7.94184097495E-07 -2.46073374764E-07
3.6112827E+06 9.13644197365E-05 -3.04885619838E-05 1.45135577373E-05 7.28505028385E-06 3.21184420002E-06 -9.95541177824E-07
1.2679802E+06 3.14066402522E-04 -1.04835782766E-04 4.99113232339E-05 2.50511423868E-05 1.10426637276E-05 -3.42125932063E-06
4.8399794E+05 9.73660626682E-04 -3.25387360676E-04 1.54927752022E-04 7.77711223393E-05 3.42894573454E-05 -1.06292572060E-05
1.9734704E+05 2.78979001874E-03 -9.34415287788E-04 4.45107743208E-04 2.23430255218E-04 9.84885282993E-05 -3.05112182104E-05
8.4934223E+04 7.47027462601E-03 -2.51606274413E-03 1.19940677239E-03 6.02270765903E-04 2.65572628300E-04 -8.23335739474E-05
3.8246888E+04 1.87697045398E-02 -6.39341931355E-03 3.05350387018E-03 1.53370497832E-03 6.76132780301E-04 -2.09443233361E-04
1.7898877E+04 4.39758532133E-02 -1.53410734535E-02 7.35287323895E-03 3.69718473941E-03 1.63090220966E-03 -5.05719286660E-04
8.6663040E+03 9.41013976770E-02 -3.43841323441E-02 1.66033509128E-02 8.36155460709E-03 3.68831934603E-03 -1.14244492611E-03
4.3274223E+03 1.76617667742E-01 -7.05481671071E-02 3.45420895873E-02 1.74603997604E-02 7.71275866546E-03 -2.39281450693E-03
2.2221456E+03 2.70196152330E-01 -1.26716629725E-01 6.37229882064E-02 3.24097736878E-02 1.43283634559E-02 -4.43821837992E-03
1.1700696E+03 2.95691117935E-01 -1.81299978746E-01 9.55381922824E-02 4.91888247557E-02 2.18326501302E-02 -6.78503549546E-03
6.2817991E+02 1.87313929618E-01 -1.51809561050E-01 8.64087862506E-02 4.53407196250E-02 2.01782032517E-02 -6.23993126167E-03
3.3728382E+02 4.67721007281E-02 8.46747235435E-02 -5.88191370630E-02 -3.20739011380E-02 -1.43586400588E-02 4.40597179967E-03
1.8881752E+02 1.18579974788E-03 4.39187957959E-01 -3.81845400226E-01 -2.23263459665E-01 -1.02308241773E-01 3.20579053091E-02
1.0628681E+02 9.10260110506E-04 4.74903119126E-01 -5.68425292105E-01 -3.61193578165E-01 -1.68552731557E-01 5.25300937528E-02
6.0238069E+01 -5.99068378530E-04 1.75892435243E-01 -1.07456233485E-01 -8.01249001828E-02 -4.08697884312E-02 1.35424984260E-02
3.5228249E+01 3.52773033500E-04 1.43009981103E-02 6.81555991425E-01 7.31237137977E-01 3.93549629413E-01 -1.27550068782E-01
2.0271698E+01 -2.60463079657E-04 2.03534377201E-03 5.97572642820E-01 8.31235942415E-01 4.58717780962E-01 -1.46408906631E-01
1.1374815E+01 1.82003839815E-04 -1.06145888190E-03 1.36728806662E-01 -1.89761132598E-01 -1.15966049339E-01 3.28875383524E-02
6.5644540E+00 -1.20673146697E-04 4.34759590252E-04 4.79452905308E-03 -9.13964280117E-01 -8.86225191353E-01 3.31831783129E-01
3.7491200E+00 7.85046472170E-05 -3.26763843582E-04 2.12816768965E-03 -4.10677633050E-01 -6.22939764511E-01 2.26363531250E-01
2.1631818E+00 -4.29733584638E-05 1.80639999062E-04 -8.67350746677E-04 -4.42575187811E-02 4.76482203899E-01 -2.12779668773E-01
1.1506468E+00 1.83684768827E-05 -6.66268430468E-05 1.33065811293E-04 -4.78226695550E-03 8.38409683270E-01 -4.91741462900E-01
6.0316488E-01 -6.91983066060E-06 2.75100517982E-05 -1.02246288167E-04 -1.30010546586E-04 2.99077917817E-01 -2.94052764795E-01
2.2669654E-01 2.22273329331E-06 -8.59386741969E-06 2.57822396454E-05 -1.30005182471E-04 1.16860534476E-02 4.35729996512E-01
1.0591765E-01 -1.08677575149E-06 4.14317464606E-06 -1.16242799293E-05 7.11659441840E-05 -1.55970339798E-03 6.58196665970E-01
4.7584452E-02 2.84097840635E-07 -1.09959033942E-06 3.31502460024E-06 -1.34693439259E-05 3.96798095798E-04 2.02915795247E-01
Pb s
2.2669654E-01 1.00000000000E+00
Pb s
4.7584452E-02 1.00000000000E+00
Pb p
4.3729948E+05 1.02738202279E-05 -5.18940781550E-06 -2.58888088214E-06 -1.08109679332E-06 2.67651580266E-07
1.0353505E+05 9.19429178195E-05 -4.64835006825E-05 -2.31721579645E-05 -9.64278177431E-06 2.37619700624E-06
3.3625560E+04 5.40218622369E-04 -2.73504012892E-04 -1.36515565365E-04 -5.70078755970E-05 1.41116213923E-05
1.2872146E+04 2.48255885775E-03 -1.26225138617E-03 -6.30107700462E-04 -2.62330061026E-04 6.46597228286E-05
5.4783522E+03 9.50222066225E-03 -4.87195431379E-03 -2.43900846808E-03 -1.01910016547E-03 2.52256316014E-04
2.5146410E+03 3.09008662038E-02 -1.61238646349E-02 -8.09874169536E-03 -3.37652701999E-03 8.32457150921E-04
1.2223308E+03 8.45947026795E-02 -4.55824951265E-02 -2.30951782580E-02 -9.67755394880E-03 2.39681567739E-03
6.2119669E+02 1.86883790845E-01 -1.06038242226E-01 -5.43519317922E-02 -2.27566791848E-02 5.61139945315E-03
3.2657919E+02 3.08309788463E-01 -1.87244201152E-01 -9.79438334518E-02 -4.13935045433E-02 1.02784021170E-02
1.7640254E+02 3.28315702737E-01 -1.99065801223E-01 -1.03556630722E-01 -4.33069861654E-02 1.06219744503E-02
9.6899324E+01 1.82851146332E-01 1.77171825168E-02 3.38311687415E-02 1.62027357100E-02 -3.90859359248E-03
5.3389340E+01 3.77219223911E-02 4.08458295176E-01 3.28849242348E-01 1.54288150264E-01 -3.91511489137E-02
3.0041892E+01 1.39538956653E-03 4.82514872723E-01 4.10555308627E-01 1.88928021724E-01 -4.66153255249E-02
1.6763175E+01 1.22276334287E-04 1.92418860235E-01 -8.83941735878E-02 -7.38347232477E-02 1.85076962792E-02
9.0856909E+00 -1.62147460873E-04 2.14301528903E-02 -6.13170837834E-01 -4.22462216403E-01 1.15215474056E-01
4.9610512E+00 1.74188795321E-05 9.42135374259E-04 -4.38941553502E-01 -3.29327931262E-01 8.42915182127E-02
2.5680084E+00 -9.47922110938E-06 -9.43243960770E-05 -7.71146816591E-02 3.38902626426E-01 -1.11620096578E-01
1.3058840E+00 1.02897203113E-05 -4.09819001532E-05 -1.50443449744E-03 6.34437564582E-01 -2.32280016062E-01
6.3419984E-01 -1.44788554930E-06 -3.01152721363E-05 -9.02387561573E-04 2.86298720635E-01 -9.54585928460E-02
2.3693048E-01 9.49025271478E-07 4.40371106719E-06 1.90601241285E-04 2.12621599250E-02 3.29263395890E-01
9.8156674E-02 -4.33826346249E-07 -1.92139236343E-06 -6.86143036384E-05 -1.34857257850E-03 5.71487122263E-01
3.9232382E-02 1.18354273216E-07 7.77433553024E-07 2.51059991840E-05 6.55899815544E-04 2.66532435096E-01
Pb p
2.3693048E-01 1.00000000000E+00
Pb p
3.9232382E-02 1.00000000000E+00
Pb d
8.8205489E+03 -1.53065538116E-04 8.01322340321E-05 2.81463046630E-05
2.6732306E+03 -1.52801351680E-03 7.99353199331E-04 2.78716567499E-04
1.0470547E+03 -9.22202524075E-03 4.87604338282E-03 1.71318679699E-03
4.6828363E+02 -3.90788351398E-02 2.08613100250E-02 7.30796042475E-03
2.2675796E+02 -1.19936377042E-01 6.56119760272E-02 2.32021619087E-02
1.1580799E+02 -2.59707767806E-01 1.43668058047E-01 5.06282787589E-02
6.1032887E+01 -3.69999005366E-01 1.95826714119E-01 6.90656152611E-02
3.2904889E+01 -2.93040239840E-01 6.75351163262E-02 1.39972963033E-02
1.7718284E+01 -1.04224129055E-01 -2.69060920783E-01 -1.22798884796E-01
9.3673034E+00 -1.20401260878E-02 -4.85034968132E-01 -2.18342942197E-01
4.9238214E+00 -7.32956885339E-04 -3.17397826235E-01 -7.93781734922E-02
2.4776543E+00 -3.05282270236E-06 -6.89184446210E-02 2.87078794083E-01
1.1982886E+00 -2.71383978371E-05 -2.38605468648E-03 4.87513328889E-01
5.5133550E-01 1.56338632267E-05 -5.24728515418E-04 3.35305487494E-01
2.4353832E-01 -6.66807709345E-06 1.88941737730E-04 8.58330053620E-02
9.7188360E-02 1.79610741453E-06 -4.52715539920E-05 5.38075638487E-03
Pb d
2.4353832E-01 1.00000000000E+00
Pb d
9.7188360E-02 1.00000000000E+00
Pb f
9.6037105E+02 -3.51786578061E-04
3.3979541E+02 -3.49304612137E-03
1.4797272E+02 -1.93359782857E-02
7.1582505E+01 -6.83668949006E-02
3.6504077E+01 -1.69165137706E-01
1.9198881E+01 -2.87709729709E-01
1.0116504E+01 -3.43125031278E-01
5.2779866E+00 -2.75076548451E-01
2.6405831E+00 -1.26687055393E-01
1.1911711E+00 -2.33032464125E-02
2.1776177E-01 -3.30049424278E-04
Pb f
2.1776177E-01 1.00000000000E+00
end
basis "Bi_dyall_nrpvtz(fi)" SPHERICAL
Bi s
4.2744695E+07 -3.74202761152E-06 1.24919224732E-06 -5.95430295821E-07 -2.99910782621E-07 1.34119699479E-07 -4.40451933712E-08
1.1749886E+07 -2.24672238172E-05 7.50009802894E-06 -3.57512759521E-06 -1.80059338116E-06 8.05088761840E-07 -2.64299876070E-07
3.7156478E+06 -9.03707064698E-05 3.01745071331E-05 -1.43830847352E-05 -7.24473402362E-06 3.23992703804E-06 -1.06405860329E-06
1.3110070E+06 -3.09006804657E-04 1.03210032610E-04 -4.92026493809E-05 -2.47806762962E-05 1.10796745194E-05 -3.63702135166E-06
5.0251436E+05 -9.53599090895E-04 3.18859897084E-04 -1.52020339229E-04 -7.65782330600E-05 3.42486097733E-05 -1.12490165333E-05
2.0563175E+05 -2.72133960503E-03 9.11997856295E-04 -4.35003691316E-04 -2.19109876319E-04 9.79643523334E-05 -3.21547039465E-05
8.8785651E+04 -7.25960413318E-03 2.44604783296E-03 -1.16754238444E-03 -5.88320920248E-04 2.63152099880E-04 -8.64440459491E-05
4.0119403E+04 -1.81556639296E-02 6.18524361893E-03 -2.95781668970E-03 -1.49072298868E-03 6.66564214950E-04 -2.18762443775E-04
1.8851368E+04 -4.23623153011E-02 1.47689549707E-02 -7.08679054353E-03 -3.57579045053E-03 1.60006022907E-03 -5.25727755643E-04
9.1615904E+03 -9.06321758863E-02 3.30480062664E-02 -1.59730393836E-02 -8.07091687143E-03 3.61080937342E-03 -1.18495255244E-03
4.5870306E+03 -1.70943318296E-01 6.79256260161E-02 -3.32729151374E-02 -1.68751427076E-02 7.56158393119E-03 -2.48579584158E-03
2.3603113E+03 -2.64525306466E-01 1.22757368281E-01 -6.17036047499E-02 -3.14763154814E-02 1.41124340888E-02 -4.63122500202E-03
1.2449324E+03 -2.96700667689E-01 1.78606200528E-01 -9.39304513718E-02 -4.84996627159E-02 2.18367526242E-02 -7.19130587203E-03
6.6892671E+02 -1.96708599438E-01 1.58587222892E-01 -8.99035061677E-02 -4.72580332186E-02 2.13202529678E-02 -6.98575868282E-03
3.5977098E+02 -5.30189723412E-02 -6.20604533466E-02 4.31428359373E-02 2.34736638529E-02 -1.06096668720E-02 3.42904581816E-03
2.0115371E+02 -1.79936599543E-03 -4.21859306238E-01 3.60484241732E-01 2.10724999618E-01 -9.79464268446E-02 3.25376917092E-02
1.1312387E+02 -1.01241073678E-03 -4.87203800367E-01 5.73933815506E-01 3.63777050774E-01 -1.71898998492E-01 5.67624489362E-02
6.4213932E+01 6.67202481880E-04 -1.94458266680E-01 1.56676594993E-01 1.16625276834E-01 -5.97221916366E-02 2.07182715995E-02
3.7382718E+01 -4.09588852832E-04 -1.83867271284E-02 -6.52797755854E-01 -6.90996176649E-01 3.77097955680E-01 -1.29800178129E-01
2.1585004E+01 3.11621449931E-04 -2.00317264946E-03 -6.23049348412E-01 -8.67373504159E-01 4.85904368163E-01 -1.64513499939E-01
1.2220235E+01 -2.19788956346E-04 9.87690450575E-04 -1.57454292857E-01 1.10015816241E-01 -6.38616757275E-02 1.58860670649E-02
7.0469326E+00 1.47937420237E-04 -3.84172717319E-04 -6.98322820185E-03 9.15928105904E-01 -8.79821356519E-01 3.50305233309E-01
4.0489327E+00 -9.86741580011E-05 3.13578056930E-04 -2.31596155088E-03 4.51632439954E-01 -6.95605351234E-01 2.71273202725E-01
2.3626089E+00 5.47392826734E-05 -1.75658935326E-04 9.49611008352E-04 5.59503117644E-02 4.27163834504E-01 -2.01744952311E-01
1.2606586E+00 -2.36252199866E-05 6.37087035248E-05 -1.51062503116E-04 5.72037838361E-03 8.70997748769E-01 -5.46853588133E-01
6.6800472E-01 9.22324589294E-06 -2.77569271823E-05 1.19764160998E-04 8.34579002220E-05 3.24868925213E-01 -3.38405911598E-01
2.6427540E-01 -3.05407842554E-06 8.98612716231E-06 -3.31209879503E-05 1.41880076758E-04 1.39936986595E-02 4.58456918256E-01
1.2481144E-01 1.42275513293E-06 -4.06390576585E-06 1.34597718193E-05 -8.87346434791E-05 -1.42622201520E-03 6.74807132326E-01
5.6430395E-02 -3.60943854485E-07 1.06152251830E-06 -3.91271401302E-06 1.38447841845E-05 4.19965070836E-04 1.99297887488E-01
Bi s
2.6427540E-01 1.00000000000E+00
Bi s
5.6430395E-02 1.00000000000E+00
Bi p
4.4785650E+05 1.03059333026E-05 -5.21441604719E-06 -2.61205693570E-06 -1.11090678361E-06 3.03479101626E-07
1.0584186E+05 9.24807532067E-05 -4.68315336731E-05 -2.34421845676E-05 -9.93782318685E-06 2.70204945376E-06
3.4360118E+04 5.43276108217E-04 -2.75519132918E-04 -1.38087968355E-04 -5.87296597085E-05 1.60415855778E-05
1.3158130E+04 2.49354574437E-03 -1.26994206122E-03 -6.36574559238E-04 -2.69982546229E-04 7.34247954794E-05
5.6035458E+03 9.53317961217E-03 -4.89637927832E-03 -2.46140046345E-03 -1.04748078665E-03 2.86104126491E-04
2.5731334E+03 3.09960128015E-02 -1.62019495231E-02 -8.17209936758E-03 -3.47097979529E-03 9.44221151633E-04
1.2506588E+03 8.49103715089E-02 -4.58413351692E-02 -2.33248084682E-02 -9.95502866884E-03 2.72068710871E-03
6.3534331E+02 1.87614300969E-01 -1.06677228354E-01 -5.49188358094E-02 -2.34282173623E-02 6.37463220434E-03
3.3395019E+02 3.08961866775E-01 -1.88097636460E-01 -9.88329377856E-02 -4.25477673707E-02 1.16599913756E-02
1.8044971E+02 3.27758669936E-01 -1.98851780963E-01 -1.03859915730E-01 -4.42617715709E-02 1.19767951327E-02
9.9229026E+01 1.81723250602E-01 1.92323862102E-02 3.51269177926E-02 1.71811571072E-02 -4.58004155439E-03
5.4820400E+01 3.73938076069E-02 4.08269040342E-01 3.30825843953E-01 1.58350245619E-01 -4.44159942600E-02
3.0932222E+01 1.45777704597E-03 4.80724950514E-01 4.11123360873E-01 1.93097888713E-01 -5.25940382600E-02
1.7318942E+01 9.06485211860E-05 1.93198585150E-01 -8.57298179160E-02 -7.43223073272E-02 2.05948056377E-02
9.4256675E+00 -1.45528471868E-04 2.19308372321E-02 -6.12174799988E-01 -4.32718568216E-01 1.31225185339E-01
5.1791802E+00 8.35646742020E-06 9.15156295832E-04 -4.39763398950E-01 -3.39390186543E-01 9.60843908674E-02
2.7164830E+00 -4.34657113240E-06 -9.26289245395E-05 -7.97839582573E-02 3.37832876340E-01 -1.24402050703E-01
1.3964804E+00 8.33893209677E-06 -4.88648165328E-05 -2.01497849887E-03 6.40899507628E-01 -2.66982033818E-01
6.9189550E-01 -5.86455040088E-07 -2.96677798133E-05 -8.49556912806E-04 2.85464869035E-01 -1.04081237720E-01
2.7307458E-01 6.43199917661E-07 4.72621021482E-06 1.86562005740E-04 2.19833371140E-02 3.66241710856E-01
1.1544983E-01 -3.00498500220E-07 -1.63743081311E-06 -5.47655559485E-05 -7.48258149213E-04 5.69594735114E-01
4.6808917E-02 6.62958259526E-08 8.12819543019E-07 2.32040605275E-05 6.31296423032E-04 2.41877224534E-01
Bi p
2.7307458E-01 1.00000000000E+00
Bi p
4.6808917E-02 1.00000000000E+00
Bi d
9.3409319E+03 -1.43003542464E-04 7.53288206165E-05 2.74884023866E-05
2.8311638E+03 -1.43014799122E-03 7.52795636926E-04 2.72549453055E-04
1.1090664E+03 -8.66100529751E-03 4.60682265865E-03 1.68134480673E-03
4.9618102E+02 -3.69463086864E-02 1.98380124077E-02 7.21665144892E-03
2.4041788E+02 -1.14503725315E-01 6.29796088977E-02 2.31347591988E-02
1.2290807E+02 -2.51767638516E-01 1.40241910457E-01 5.13400807839E-02
6.4866533E+01 -3.66696039949E-01 1.96600850807E-01 7.21356982415E-02
3.5045317E+01 -3.01156221133E-01 8.09742410183E-02 2.00824068111E-02
1.8932632E+01 -1.12987258762E-01 -2.51098671441E-01 -1.20645638445E-01
1.0047312E+01 -1.41246431836E-02 -4.83352472276E-01 -2.27597382008E-01
5.3106601E+00 -7.78984575062E-04 -3.31516940092E-01 -9.57971927579E-02
2.6990032E+00 -2.22180133465E-05 -7.66576790933E-02 2.80584724474E-01
1.3214825E+00 -2.15102555604E-05 -3.03155065261E-03 4.99407941969E-01
6.1763462E-01 1.41067308568E-05 -5.44709736482E-04 3.30980396478E-01
2.8674475E-01 -6.56836960043E-06 2.17835475893E-04 8.01062523950E-02
1.1829201E-01 1.62965432656E-06 -4.61396019164E-05 7.37694542717E-03
Bi d
2.8674475E-01 1.00000000000E+00
Bi d
1.1829201E-01 1.00000000000E+00
Bi f
1.0174412E+03 -3.31279900399E-04
3.6016455E+02 -3.30976003745E-03
1.5695263E+02 -1.84615470567E-02
7.6036580E+01 -6.60017289536E-02
3.8846808E+01 -1.65144168081E-01
2.0487339E+01 -2.84753368592E-01
1.0837132E+01 -3.43665777228E-01
5.6837480E+00 -2.78111034081E-01
2.8650797E+00 -1.28632636071E-01
1.3097830E+00 -2.34347538780E-02
2.4925714E-01 -2.99944098118E-04
Bi f
2.4925714E-01 1.00000000000E+00
end
basis "Po_dyall_nrpvtz(fi)" SPHERICAL
Po s
4.3111644E+07 3.78446627049E-06 -1.26410963311E-06 6.03324523342E-07 -3.04922144928E-07 1.38234649919E-07 -4.75185818337E-08
1.1888576E+07 2.27592945894E-05 -7.60199553265E-06 3.62836196422E-06 -1.83370466576E-06 8.31200269462E-07 -2.85639521694E-07
3.7622871E+06 9.16338734289E-05 -3.06145748635E-05 1.46118732898E-05 -7.38499582535E-06 3.34801148681E-06 -1.15094391700E-06
1.3273980E+06 3.13500336016E-04 -1.04771860305E-04 5.00113600344E-05 -2.52750666248E-05 1.14566944342E-05 -3.93679172209E-06
5.0882349E+05 9.67040497618E-04 -3.23554554150E-04 1.54460737933E-04 -7.80712927041E-05 3.53954529501E-05 -1.21688866264E-05
2.0832205E+05 2.75668516373E-03 -9.24412330403E-04 4.41492605967E-04 -2.23150382678E-04 1.01149440328E-04 -3.47544241199E-05
8.9979913E+04 7.35628577422E-03 -2.48037652000E-03 1.18550336416E-03 -5.99390755366E-04 2.71778264204E-04 -9.34475861131E-05
4.0627009E+04 1.84410863119E-02 -6.28755835074E-03 3.01070244822E-03 -1.52268671580E-03 6.90280863167E-04 -2.37157345796E-04
1.9059388E+04 4.30948586125E-02 -1.50423006173E-02 7.22821936635E-03 -3.65950150422E-03 1.65993990729E-03 -5.70865301639E-04
9.2539296E+03 9.20178457820E-02 -3.36143975013E-02 1.62709956109E-02 -8.25088099299E-03 3.74259596111E-03 -1.28577129700E-03
4.6351803E+03 1.72756939326E-01 -6.88543187074E-02 3.37873426741E-02 -1.71951922728E-02 7.81049126943E-03 -2.68745423970E-03
2.3871333E+03 2.66069396640E-01 -1.24049309084E-01 6.24802112090E-02 -3.19939968633E-02 1.45457273668E-02 -4.99760337846E-03
1.2589328E+03 2.96638838509E-01 -1.79887249158E-01 9.48682292281E-02 -4.91621144524E-02 2.24377708378E-02 -7.73354975667E-03
6.7543145E+02 1.93817556748E-01 -1.56746809284E-01 8.91872880501E-02 -4.71100749218E-02 2.15663135157E-02 -7.40170547616E-03
3.6214819E+02 5.04099265457E-02 7.24975445491E-02 -5.04947065260E-02 2.77197450563E-02 -1.27619380154E-02 4.34128935562E-03
2.0220606E+02 1.45735949510E-03 4.33020129570E-01 -3.74744415065E-01 2.20355145484E-01 -1.03869271835E-01 3.61095237407E-02
1.1355768E+02 9.65654379779E-04 4.82335473827E-01 -5.75391714150E-01 3.68240404622E-01 -1.76955875377E-01 6.12617439999E-02
6.4316185E+01 -6.42572766917E-04 1.82967947685E-01 -1.25515427823E-01 9.35136536711E-02 -4.87330194001E-02 1.77949885606E-02
3.7638586E+01 3.93546412917E-04 1.54692609494E-02 6.72923962807E-01 -7.25059930573E-01 4.02543416439E-01 -1.45165233459E-01
2.1729158E+01 -2.98349152467E-04 2.14315398331E-03 6.04890688357E-01 -8.50424542350E-01 4.85235941371E-01 -1.72591083466E-01
1.2358316E+01 2.13867133443E-04 -1.11504014198E-03 1.45300968298E-01 1.50057292506E-01 -8.91345879159E-02 2.58458444609E-02
7.1885439E+00 -1.43678593526E-04 4.57897771669E-04 7.11775830867E-03 9.14200218997E-01 -9.19458650380E-01 3.87530423696E-01
4.1480531E+00 9.31392366494E-05 -3.41101788423E-04 1.64497333016E-03 4.40577820516E-01 -6.71122472134E-01 2.73103139186E-01
2.3676462E+00 -5.24160011255E-05 1.93823350658E-04 -6.60522236016E-04 5.22186083804E-02 4.78889933382E-01 -2.37315966018E-01
1.2902953E+00 2.51297811116E-05 -7.98985867022E-05 4.22846837954E-05 4.18487626600E-03 8.65455276783E-01 -6.02802643553E-01
6.9588758E-01 -1.04603502602E-05 3.58720865515E-05 -7.59436976915E-05 3.20709990952E-04 2.90086380780E-01 -3.26950979818E-01
2.9899103E-01 3.60638850060E-06 -1.22836549888E-05 2.19625869625E-05 2.57995179612E-05 1.28608017162E-02 4.97272150410E-01
1.4167649E-01 -1.52283895510E-06 4.99242789062E-06 -6.01034174762E-06 -5.41149834439E-05 -5.59398276088E-04 6.82424345923E-01
6.4622502E-02 3.72586402109E-07 -1.26552170846E-06 2.20417548591E-06 1.18922806993E-06 3.16072105520E-04 1.89111581192E-01
Po s
2.9899103E-01 1.00000000000E+00
Po s
6.4622502E-02 1.00000000000E+00
Po p
4.7588113E+05 9.66765490861E-06 -4.89913467992E-06 -2.46384313073E-06 1.06627871315E-06 3.13561449177E-07
1.1260951E+05 8.65642451968E-05 -4.39072958109E-05 -2.20694627135E-05 9.52100749640E-06 2.78611987870E-06
3.6585753E+04 5.08147114703E-04 -2.58086937931E-04 -1.29862005407E-04 5.62013726925E-05 1.65247571156E-05
1.4017405E+04 2.33258134952E-03 -1.18966308114E-03 -5.98773703357E-04 2.58430303292E-04 7.56432674524E-05
5.9719622E+03 8.92926675055E-03 -4.59095750609E-03 -2.31676965992E-03 1.00323828961E-03 2.94970234316E-04
2.7435830E+03 2.91149077629E-02 -1.52261763610E-02 -7.70979825399E-03 3.33230519812E-03 9.75647744966E-04
1.3342853E+03 8.02264261618E-02 -4.32834035116E-02 -2.20998970876E-02 9.59721285288E-03 2.82345272310E-03
6.7834696E+02 1.79287052442E-01 -1.01755311166E-01 -5.25624649900E-02 2.28173031537E-02 6.68234104876E-03
3.5682771E+02 3.01414103905E-01 -1.83017364322E-01 -9.64335750692E-02 4.22342972825E-02 1.24589947552E-02
1.9292279E+02 3.31539193329E-01 -2.03794689933E-01 -1.07376196404E-01 4.66556981433E-02 1.35994623473E-02
1.0611209E+02 1.94498643504E-01 -3.99967851512E-03 1.99913966863E-02 -1.06133140852E-02 -2.99599337850E-03
5.8532992E+01 4.35858326340E-02 3.86488477672E-01 3.13408401811E-01 -1.52623441771E-01 -4.61399254439E-02
3.3025838E+01 1.73600911016E-03 4.92645884062E-01 4.26618030308E-01 -2.05357818206E-01 -6.03922500896E-02
1.8499851E+01 2.34896180105E-04 2.12191145463E-01 -4.60049572549E-02 5.38161713799E-02 1.60294556734E-02
1.0063469E+01 -2.25742046400E-04 2.61646162749E-02 -6.02467047725E-01 4.32577813835E-01 1.41808223173E-01
5.5408067E+00 5.05945005777E-05 8.92958522735E-04 -4.63375299296E-01 3.71266046402E-01 1.14716777772E-01
2.9181728E+00 -2.77032794277E-05 -2.96401690445E-05 -8.98228916628E-02 -3.18844303734E-01 -1.28896337367E-01
1.5116244E+00 2.08943490604E-05 -8.16740824755E-05 -2.34556990736E-03 -6.54102030986E-01 -2.99698012378E-01
7.5906835E-01 -5.79696444721E-06 -2.07981573170E-05 -9.63276641841E-04 -2.93015661735E-01 -1.16200494318E-01
3.1224085E-01 2.61070365546E-06 1.82192454996E-06 2.33345918693E-04 -2.36109146207E-02 3.90867183443E-01
1.3380836E-01 -1.16862932000E-06 1.00936937394E-07 -6.14446135655E-05 2.48248028558E-04 5.69671316008E-01
5.4715190E-02 2.99081262193E-07 4.86529844264E-07 2.81303068867E-05 -6.53165130246E-04 2.28238911856E-01
Po p
3.1224085E-01 1.00000000000E+00
Po p
5.4715190E-02 1.00000000000E+00
Po d
9.8494844E+03 -1.34778645656E-04 7.14231930612E-05 2.69570277344E-05
2.9855023E+03 -1.34998238226E-03 7.14923555910E-04 2.67596928738E-04
1.1696694E+03 -8.19957470881E-03 4.38690577284E-03 1.65581789275E-03
5.2343968E+02 -3.51778236829E-02 1.89976985388E-02 7.14545675760E-03
2.5376808E+02 -1.09938398748E-01 6.07936310125E-02 2.30955466593E-02
1.2984699E+02 -2.44911737618E-01 1.37331616590E-01 5.19983811518E-02
6.8616255E+01 -3.63455423047E-01 1.97079869423E-01 7.48729395841E-02
3.7138719E+01 -3.07791603110E-01 9.21124499650E-02 2.55087303514E-02
2.0120607E+01 -1.20802718778E-01 -2.35492759402E-01 -1.18597507206E-01
1.0714461E+01 -1.61479538662E-02 -4.81177939420E-01 -2.35890908362E-01
5.6915907E+00 -8.24886262091E-04 -3.43299979121E-01 -1.10329902822E-01
2.9177948E+00 -4.27200196700E-05 -8.35997606068E-02 2.75282273201E-01
1.4438370E+00 -1.42795308676E-05 -3.67473289185E-03 5.10458535267E-01
6.8351609E-01 1.15695098691E-05 -5.53831579261E-04 3.26127663654E-01
3.3255836E-01 -6.03169245748E-06 2.45171861222E-04 7.54362457460E-02
1.4075136E-01 1.31894830362E-06 -4.48987962770E-05 9.32905009272E-03
Po d
3.3255836E-01 1.00000000000E+00
Po d
1.4075136E-01 1.00000000000E+00
Po f
1.0753184E+03 -3.13314499631E-04
3.8081585E+02 -3.14824464304E-03
1.6606205E+02 -1.76829354696E-02
8.0553876E+01 -6.38746063980E-02
4.1224991E+01 -1.61474216145E-01
2.1796186E+01 -2.81983079143E-01
1.1570194E+01 -3.44115258065E-01
6.0973880E+00 -2.80886900407E-01
3.0947696E+00 -1.30418691541E-01
1.4317760E+00 -2.35255985112E-02
2.9144102E-01 -2.78467031893E-04
Po f
2.9144102E-01 1.00000000000E+00
end
basis "At_dyall_nrpvtz(fi)" SPHERICAL
At s
4.4330453E+07 3.64604814236E-06 -1.21855784963E-06 5.82319448381E-07 -2.95305338864E-07 1.35643212689E-07 -4.84070098185E-08
1.2440249E+07 2.18030759706E-05 -7.28685261631E-06 3.48238706881E-06 -1.76581480117E-06 8.10915759375E-07 -2.89284361509E-07
3.9818027E+06 8.70027961184E-05 -2.90833265854E-05 1.38985501196E-05 -7.04837405161E-06 3.23765667076E-06 -1.15548612194E-06
1.4162694E+06 2.95628135633E-04 -9.88548485428E-05 4.72471405284E-05 -2.39576057878E-05 1.10015868579E-05 -3.92437269240E-06
5.4577079E+05 9.08375905572E-04 -3.04070952830E-04 1.45340868168E-04 -7.37123997810E-05 3.38619741719E-05 -1.20861389666E-05
2.2419197E+05 2.58300025889E-03 -8.66519798735E-04 4.14362099529E-04 -2.10130857748E-04 9.64912969262E-05 -3.44160199721E-05
9.7100251E+04 6.87178805050E-03 -2.31717096166E-03 1.10881195272E-03 -5.62530020400E-04 2.58451176506E-04 -9.22594833619E-05
4.3978631E+04 1.71718312620E-02 -5.85188660525E-03 2.80522380005E-03 -1.42339012433E-03 6.53661760323E-04 -2.33120702469E-04
2.0694710E+04 4.01240653705E-02 -1.39782556043E-02 6.72282055366E-03 -3.41508650455E-03 1.56968393341E-03 -5.60455584967E-04
1.0065420E+04 8.62139535417E-02 -3.13525690060E-02 1.51838010140E-02 -7.72336077271E-03 3.54861166628E-03 -1.26548623800E-03
5.0402247E+03 1.64186093478E-01 -6.48233851119E-02 3.17997584774E-02 -1.62343020598E-02 7.47221467480E-03 -2.66935186848E-03
2.5908672E+03 2.58883274458E-01 -1.18659557947E-01 5.96701285503E-02 -3.06324320071E-02 1.41038899282E-02 -5.02991106325E-03
1.3630069E+03 2.99454429693E-01 -1.76751984235E-01 9.28722212182E-02 -4.82462723258E-02 2.23141852699E-02 -7.98530888320E-03
7.2983273E+02 2.07277914110E-01 -1.65658166876E-01 9.36750473202E-02 -4.95201203991E-02 2.29375367714E-02 -8.17128026713E-03
3.9208131E+02 5.94981861712E-02 4.18047163778E-02 -2.94568293814E-02 1.60560764790E-02 -7.39579173307E-03 2.57664086654E-03
2.1887839E+02 2.54359760242E-03 4.04570681720E-01 -3.41253934253E-01 2.00264802987E-01 -9.56740223827E-02 3.45570816253E-02
1.2309209E+02 1.07486922064E-03 4.96647521341E-01 -5.77189212046E-01 3.66922849327E-01 -1.77971822891E-01 6.39218012136E-02
7.0002652E+01 -6.99659253321E-04 2.12703460484E-01 -2.01062018300E-01 1.49369376760E-01 -7.82164424454E-02 2.92958433037E-02
4.0611802E+01 4.37255968522E-04 2.26883927913E-02 6.24887129640E-01 -6.57865514767E-01 3.69710887603E-01 -1.38728070132E-01
2.3506190E+01 -3.40994814776E-04 2.01416266338E-03 6.45290503092E-01 -9.02432918368E-01 5.20786702170E-01 -1.92438885805E-01
1.3423792E+01 2.41905849252E-04 -9.55459790553E-04 1.76572389740E-01 4.49744410420E-02 -1.83110606804E-02 -9.55835351490E-04
7.7350282E+00 -1.62700210799E-04 3.62902963551E-04 9.95671742871E-03 9.22886890749E-01 -9.13847769914E-01 3.99836099501E-01
4.4555579E+00 1.09544454615E-04 -3.13343390403E-04 1.96399091099E-03 4.84390570127E-01 -7.53816189097E-01 3.23435225228E-01
2.5745658E+00 -6.32849882667E-05 1.85356295424E-04 -8.26199061058E-04 6.24897756766E-02 4.37990490095E-01 -2.24214691573E-01
1.4006991E+00 3.04420338448E-05 -7.51273808687E-05 9.88824331777E-05 5.58944352154E-03 9.01218997728E-01 -6.56799007680E-01
7.5933835E-01 -1.31008916423E-05 3.55660637657E-05 -1.09040512357E-04 8.91356403781E-05 3.08700501539E-01 -3.60873398237E-01
3.3766389E-01 4.64872625998E-06 -1.26838936877E-05 3.60760887717E-05 7.86380432008E-05 1.47233697023E-02 5.14895927794E-01
1.6082469E-01 -1.88745988099E-06 4.86387879770E-06 -9.94854825778E-06 -9.56374038344E-05 -2.42176242089E-04 6.96974853073E-01
7.3660726E-02 4.52861690845E-07 -1.23197236562E-06 3.42267663442E-06 6.26354466417E-06 3.28663685585E-04 1.87925186570E-01
At s
3.3766389E-01 1.00000000000E+00
At s
7.3660726E-02 1.00000000000E+00
At p
4.8502314E+05 9.75443611366E-06 -4.95093051644E-06 2.49982903640E-06 1.09979736217E-06 3.42657597837E-07
1.1483336E+05 8.72414694822E-05 -4.43215393867E-05 2.23664400703E-05 9.80969390154E-06 3.04186947899E-06
3.7329949E+04 5.11569744094E-04 -2.60239871767E-04 1.31468627957E-04 5.78408222889E-05 1.80186707635E-05
1.4307737E+04 2.34739253878E-03 -1.19916780479E-03 6.05970301575E-04 2.65889707143E-04 8.24698361128E-05
6.0961970E+03 8.98533463117E-03 -4.62747603647E-03 2.34459625673E-03 1.03215225357E-03 3.21531212859E-04
2.8007759E+03 2.92894395720E-02 -1.53445726154E-02 7.80126576718E-03 3.42807161227E-03 1.06358364899E-03
1.3622044E+03 8.06611777407E-02 -4.36013763465E-02 2.23542952177E-02 9.86953202087E-03 3.07645321525E-03
6.9260574E+02 1.80076375911E-01 -1.02424402700E-01 5.31323482279E-02 2.34518238734E-02 7.27853847517E-03
3.6437590E+02 3.02171978047E-01 -1.83910971774E-01 9.73310815493E-02 4.33447265554E-02 1.35486743490E-02
1.9704239E+02 3.31195063638E-01 -2.03752162633E-01 1.07768322522E-01 4.76104211253E-02 1.47086987256E-02
1.0842154E+02 1.93194886270E-01 -1.53236129004E-03 -2.18627881996E-02 -1.17229595751E-02 -3.53415965534E-03
5.9860257E+01 4.29211015199E-02 3.89516069803E-01 -3.18042732850E-01 -1.57780362526E-01 -5.05893152379E-02
3.3806644E+01 1.70274942512E-03 4.90995693720E-01 -4.26915220840E-01 -2.09100443753E-01 -6.52369392181E-02
1.8963435E+01 2.16271381468E-04 2.10023405890E-01 5.10073199197E-02 5.80198246235E-02 1.84702238434E-02
1.0344244E+01 -2.17872817244E-04 2.56970802826E-02 6.06585808340E-01 4.47390088035E-01 1.56368802769E-01
5.7181167E+00 4.80041305519E-05 8.74571159293E-04 4.58478636522E-01 3.74166835233E-01 1.22678678627E-01
3.0340584E+00 -2.56810907439E-05 -5.53572225462E-05 8.86707030147E-02 -3.33730041467E-01 -1.44585277482E-01
1.5824510E+00 2.06153445632E-05 -7.75758736437E-05 2.50190868083E-03 -6.60414848727E-01 -3.30189508057E-01
8.0527480E-01 -5.89268358023E-06 -2.28604789249E-05 8.94978710478E-04 -2.79415139442E-01 -1.11244815289E-01
3.4674767E-01 2.66191230690E-06 3.61877584551E-06 -2.35533675160E-04 -2.26277845655E-02 4.18646448746E-01
1.5043062E-01 -1.17991983367E-06 -6.16962184534E-08 4.69359640754E-05 -5.47831209967E-04 5.64978432819E-01
6.2176525E-02 2.79443788122E-07 7.34357875283E-07 -2.72604288514E-05 -5.95064521179E-04 2.12914282958E-01
At p
3.4674767E-01 1.00000000000E+00
At p
6.2176525E-02 1.00000000000E+00
At d
1.0347992E+04 -1.27958476928E-04 6.82053594292E-05 2.65288564688E-05
3.1367707E+03 -1.28341125639E-03 6.83717293557E-04 2.63646076617E-04
1.2290623E+03 -7.81520961541E-03 4.20518670349E-03 1.63558681443E-03
5.5014350E+02 -3.36957097740E-02 1.83011238873E-02 7.09194752102E-03
2.6684226E+02 -1.06076754592E-01 5.89705266650E-02 2.30860816712E-02
1.3663782E+02 -2.38994165743E-01 1.34873269124E-01 5.26311786868E-02
7.2285980E+01 -3.60395624243E-01 1.97407634948E-01 7.73567358893E-02
3.9186323E+01 -3.13238864876E-01 1.01404672965E-01 3.03509405675E-02
2.1282154E+01 -1.27718002210E-01 -2.22031048161E-01 -1.16783227759E-01
1.1368233E+01 -1.80661985521E-02 -4.78858274871E-01 -2.43467471977E-01
6.0661090E+00 -8.71413779293E-04 -3.53080553235E-01 -1.23172972257E-01
3.1334980E+00 -6.28874746726E-05 -8.97033960317E-02 2.71366612657E-01
1.5651885E+00 -6.22497259266E-06 -4.28254036162E-03 5.20564229813E-01
7.4899059E-01 8.28130590768E-06 -5.55177846679E-04 3.21012743812E-01
3.7996698E-01 -5.10767772782E-06 2.70443407139E-04 7.14296493330E-02
1.6383677E-01 9.00273943323E-07 -4.18646878270E-05 1.10000877185E-02
At d
3.7996698E-01 1.00000000000E+00
At d
1.6383677E-01 1.00000000000E+00
At f
1.1342120E+03 -2.97330482903E-04
4.0181919E+02 -3.00381791095E-03
1.7532959E+02 -1.69803474363E-02
8.5147682E+01 -6.19370218783E-02
4.3644912E+01 -1.58088810626E-01
2.3128517E+01 -2.79367055626E-01
1.2317251E+01 -3.44487643392E-01
6.5197137E+00 -2.83461373674E-01
3.3300118E+00 -1.32087910673E-01
1.5572683E+00 -2.36009628891E-02
3.3902264E-01 -2.59663170774E-04
At f
3.3902264E-01 1.00000000000E+00
end
basis "Rn_dyall_nrpvtz(fi)" SPHERICAL
Rn s
4.3687072E+07 -3.74677637263E-06 1.25292058314E-06 -5.99484098228E-07 -3.05019061996E-07 -1.41862874892E-07 -5.22421965705E-08
1.2397539E+07 -2.23127145764E-05 7.46141331666E-06 -3.57026586521E-06 -1.81636521119E-06 -8.44593016200E-07 -3.10914644199E-07
3.9982034E+06 -8.84818909969E-05 2.95942967305E-05 -1.41602928429E-05 -7.20496118374E-06 -3.35110691012E-06 -1.23413867578E-06
1.4305621E+06 -2.98801757681E-04 9.99736551510E-05 -4.78417135351E-05 -2.43393116282E-05 -1.13170691620E-05 -4.16575811424E-06
5.5412214E+05 -9.12712488202E-04 3.05695559748E-04 -1.46298780695E-04 -7.44448959025E-05 -3.46275471967E-05 -1.27537603331E-05
2.2865600E+05 -2.58214352045E-03 8.66740413483E-04 -4.14988411948E-04 -2.11143919959E-04 -9.81727084654E-05 -3.61334461750E-05
9.9393766E+04 -6.84665119223E-03 2.30997273538E-03 -1.10673775186E-03 -5.63346589411E-04 -2.62073869309E-04 -9.65375193039E-05
4.5124145E+04 -1.70854055581E-02 5.82556786352E-03 -2.79611161241E-03 -1.42345262581E-03 -6.61892700829E-04 -2.43592908822E-04
2.1261692E+04 -3.99028359195E-02 1.39069355216E-02 -6.69671162846E-03 -3.41316135291E-03 -1.58848463452E-03 -5.85261255571E-04
1.0350662E+04 -8.56922663837E-02 3.11704447074E-02 -1.51141368883E-02 -7.71329149433E-03 -3.58848336184E-03 -1.32057972623E-03
5.1879391E+03 -1.63166263054E-01 6.44032487711E-02 -3.16298336334E-02 -1.62014575885E-02 -7.55075250307E-03 -2.78346238833E-03
2.6696011E+03 -2.57512775699E-01 1.17889739455E-01 -5.93452714304E-02 -3.05653515107E-02 -1.42499854785E-02 -5.24448779978E-03
1.4062901E+03 -2.98905789781E-01 1.75877469511E-01 -9.24787351252E-02 -4.82012239298E-02 -2.25740051509E-02 -8.33607382061E-03
7.5423976E+02 -2.08913839030E-01 1.66639256957E-01 -9.42595789404E-02 -4.99823602356E-02 -2.34444457120E-02 -8.62033437595E-03
4.0612120E+02 -6.13135980727E-02 -3.59149433097E-02 2.55544389628E-02 1.39403947670E-02 6.48608508069E-03 2.32446032712E-03
2.2680582E+02 -2.85103917073E-03 -3.98342192052E-01 3.34836545100E-01 1.97036654381E-01 9.53307974457E-02 3.55371895019E-02
1.2759987E+02 -1.08412620541E-03 -4.99399239783E-01 5.78202468946E-01 3.68413828135E-01 1.81003238510E-01 6.71287845458E-02
7.2615917E+01 7.07205506488E-04 -2.18897667453E-01 2.15015837977E-01 1.59968636510E-01 8.46478629004E-02 3.26520047684E-02
4.2065946E+01 -4.46835458802E-04 -2.42629284149E-02 -6.16154832854E-01 -6.49618534030E-01 -3.70083703598E-01 -1.43457593898E-01
2.4361270E+01 3.52679836762E-04 -1.96517912264E-03 -6.52498817011E-01 -9.14110428291E-01 -5.35521852062E-01 -2.04729181340E-01
1.3923694E+01 -2.53533093923E-04 9.20855279279E-04 -1.82358312517E-01 2.54249618303E-02 3.82520883176E-03 -7.08256121993E-03
8.0617676E+00 1.72388205393E-04 -3.44541965988E-04 -1.02756459282E-02 9.22682286703E-01 9.30044532581E-01 4.22344141050E-01
4.6592633E+00 -1.15255599772E-04 3.02090007221E-04 -2.13849620171E-03 4.96921981713E-01 7.77265082813E-01 3.46020134805E-01
2.6724635E+00 6.70796138895E-05 -1.81613081887E-04 9.30929141401E-04 6.59168501616E-02 -4.49178965114E-01 -2.37002286195E-01
1.4660589E+00 -3.36263492489E-05 7.59137402109E-05 -1.45455701034E-04 4.92099312768E-03 -9.18789208468E-01 -7.16186866409E-01
7.9715010E-01 1.50346900461E-05 -3.72551753926E-05 1.31547307022E-04 2.63055495630E-04 -2.92997928405E-01 -3.56053451743E-01
3.7185394E-01 -5.57160370191E-06 1.40577115180E-05 -4.89202747059E-05 -2.43688935266E-05 -1.38234402055E-02 5.48840869650E-01
1.7768644E-01 2.13298377788E-06 -4.99529837056E-06 1.24719132094E-05 -7.81491791272E-05 -4.79517496637E-04 7.00672221379E-01
8.1992513E-02 -5.01345246600E-07 1.25869538597E-06 -4.25622030496E-06 -2.38768467136E-06 -2.65924666214E-04 1.79807657273E-01
Rn s
3.7185394E-01 1.00000000000E+00
Rn s
8.1992513E-02 1.00000000000E+00
Rn p
5.0843325E+05 9.37091453551E-06 -4.76355766523E-06 -2.41452658186E-06 1.07959305080E-06 3.50093263727E-07
1.2029258E+05 8.39368452850E-05 -4.27090510212E-05 -2.16381784579E-05 9.64474199003E-06 3.11295769862E-06
3.9077110E+04 4.92926497607E-04 -2.51129433276E-04 -1.27356329390E-04 5.69451300551E-05 1.84637563817E-05
1.4969841E+04 2.26440732024E-03 -1.15845290228E-03 -5.87703600373E-04 2.62072180326E-04 8.46084169890E-05
6.3766187E+03 8.68005235457E-03 -4.47591819219E-03 -2.27647736723E-03 1.01849939849E-03 3.30230536755E-04
2.9288870E+03 2.83664031372E-02 -1.48758383996E-02 -7.59212019473E-03 3.39048115627E-03 1.09494079043E-03
1.4239905E+03 7.84615226400E-02 -4.24324185272E-02 -2.18347746049E-02 9.79719236406E-03 3.17860257024E-03
7.2366929E+02 1.76401002885E-01 -1.00333841159E-01 -5.22398365859E-02 2.34340228921E-02 7.57107787778E-03
3.8048531E+02 2.99158616031E-01 -1.82035166050E-01 -9.66729994339E-02 4.37536130276E-02 1.42348208681E-02
2.0560963E+02 3.33129964518E-01 -2.06122403424E-01 -1.09654864581E-01 4.92718066406E-02 1.58545654985E-02
1.1305556E+02 1.98641273168E-01 -1.06613433004E-02 1.60415954483E-02 -9.20928885415E-03 -2.87535665739E-03
6.2354573E+01 4.54805587149E-02 3.81842456166E-01 3.13093925508E-01 -1.58050875778E-01 -5.27980586434E-02
3.5198646E+01 1.82752279986E-03 4.95514232123E-01 4.33874709178E-01 -2.16630433938E-01 -7.05183898263E-02
1.9740606E+01 2.68358323838E-04 2.16695687481E-01 -3.86389175688E-02 5.22092957765E-02 1.74468278106E-02
1.0767290E+01 -2.48820769409E-04 2.70839130727E-02 -6.06989010904E-01 4.57903365279E-01 1.67458420740E-01
5.9604810E+00 6.63359999302E-05 8.35560593405E-04 -4.63809978999E-01 3.86962074183E-01 1.32953711788E-01
3.1727682E+00 -3.57596432276E-05 -4.28770062647E-05 -9.05660989879E-02 -3.41936006326E-01 -1.56699335819E-01
1.6627798E+00 2.67098209777E-05 -8.87170056432E-05 -2.54908173290E-03 -6.70680480685E-01 -3.58673464801E-01
8.5309972E-01 -8.92823905135E-06 -1.83952756238E-05 -8.86655461592E-04 -2.68967493273E-01 -1.04361828074E-01
3.8134345E-01 3.95645843795E-06 2.04105681194E-06 2.40039567438E-04 -2.08512863197E-02 4.42100594594E-01
1.6717895E-01 -1.57064225636E-06 -5.48669091974E-07 -6.56976228366E-05 -1.51393116713E-04 5.60155773371E-01
6.9737316E-02 4.26174653115E-07 2.41341632075E-07 2.02173603092E-05 -1.64830397505E-04 2.00790756038E-01
Rn p
3.8134345E-01 1.00000000000E+00
Rn p
6.9737316E-02 1.00000000000E+00
Rn d
1.0844614E+04 1.22066754182E-04 -6.54347347227E-05 2.61496278103E-05
3.2874713E+03 1.22580349886E-03 -6.56826986396E-04 2.60166507023E-04
1.2882396E+03 7.48148047328E-03 -4.04809324197E-03 1.61760796430E-03
5.7675062E+02 3.24003025137E-02 -1.76960895584E-02 7.04453497112E-03
2.7987252E+02 1.02667469459E-01 -5.73740820201E-02 2.30769993898E-02
1.4340691E+02 2.33663226383E-01 -1.32681873718E-01 5.32044813487E-02
7.5946388E+01 3.57423321331E-01 -1.97611981244E-01 7.96225949547E-02
4.1229045E+01 3.17913683384E-01 -1.09535862476E-01 3.48394963997E-02
2.2441121E+01 1.34080915484E-01 2.09863718965E-01 -1.14974752284E-01
1.2021776E+01 1.99402939584E-02 4.76408522534E-01 -2.50401125960E-01
6.4414125E+00 9.21136227506E-04 3.61651682868E-01 -1.35044930770E-01
3.3500822E+00 8.32198731732E-05 9.53107240792E-02 2.68083608912E-01
1.6875554E+00 -2.64131168821E-06 4.87376505286E-03 5.29852510793E-01
8.1496818E-01 -4.20728004029E-06 5.50754738962E-04 3.16244070628E-01
4.2873854E-01 3.75554103675E-06 -2.93396276406E-04 6.80867129585E-02
1.8727842E-01 -3.83332753224E-07 3.74096595677E-05 1.23603024965E-02
Rn d
4.2873854E-01 1.00000000000E+00
Rn d
1.8727842E-01 1.00000000000E+00
Rn f
1.1938592E+03 -2.83192505082E-04
4.2309074E+02 -2.87531763900E-03
1.8472298E+02 -1.63493531554E-02
8.9804273E+01 -6.01792893601E-02
4.6100432E+01 -1.54978970011E-01
2.4481574E+01 -2.76905964724E-01
1.3077074E+01 -3.44785263170E-01
6.9501994E+00 -2.85828492010E-01
3.5705802E+00 -1.33633323071E-01
1.6861799E+00 -2.36634072555E-02
3.9167654E-01 -2.42577129462E-04
Rn f
3.9167654E-01 1.00000000000E+00
end
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