(Transcript of the input --->) (SiH example) (masses 27.9769271 1.007825035) atoms Si H molecule SiH (Total number of states taken into account) nstates 4 (Total angular momentum quantum - a value or an interval) jrot 0.5 1.5 2.5 SolutionMethod Sinc (Defining the integration grid) grid npoints 501 (odd) range 1.0, 4.00 type 0 (nsub) re 1.7 end symmetry Cs(M) DIAGONALIZER SYEV enermax 32300.0 end CONTRACTION vib vmax 40 20 20 END poten 1 name "X2Pi" lambda 1 mult 2 type grid values 1.00000000 4.00772900E+04 1.00600000 3.86903374E+04 1.01200000 3.73427890E+04 1.01800000 3.60336384E+04 1.02400000 3.47619058E+04 1.03000000 3.35266374E+04 1.03600000 3.23269040E+04 1.04200000 3.11618013E+04 1.04800000 3.00304482E+04 1.05400000 2.89319872E+04 1.06000000 2.78655830E+04 1.06600000 2.68304221E+04 1.07200000 2.58257125E+04 1.07800000 2.48506826E+04 1.08400000 2.39045811E+04 1.09000000 2.29866763E+04 1.09600000 2.20962554E+04 1.10200000 2.12326243E+04 1.10800000 2.03951068E+04 1.11400000 1.95830442E+04 1.12000000 1.87957950E+04 1.12600000 1.80327340E+04 1.13200000 1.72932525E+04 1.13800000 1.65767574E+04 1.14400000 1.58826705E+04 1.15000000 1.52104290E+04 1.15600000 1.45594843E+04 1.16200000 1.39293017E+04 1.16800000 1.33193604E+04 1.17400000 1.27291529E+04 1.18000000 1.21581845E+04 1.18600000 1.16059731E+04 1.19200000 1.10720491E+04 1.19800000 1.05559545E+04 1.20400000 1.00572430E+04 1.21000000 9.57547960E+03 1.21600000 9.11024036E+03 1.22200000 8.66111188E+03 1.22800000 8.22769122E+03 1.23400000 7.80958552E+03 1.24000000 7.40641177E+03 1.24600000 7.01779653E+03 1.25200000 6.64337568E+03 1.25800000 6.28279415E+03 1.26400000 5.93570571E+03 1.27000000 5.60177271E+03 1.27600000 5.28066584E+03 1.28200000 4.97206395E+03 1.28800000 4.67565377E+03 1.29400000 4.39112977E+03 1.30000000 4.11819390E+03 1.30600000 3.85655542E+03 1.31200000 3.60593068E+03 1.31800000 3.36604297E+03 1.32400000 3.13662232E+03 1.33000000 2.91740528E+03 1.33600000 2.70813484E+03 1.34200000 2.50856016E+03 1.34800000 2.31843650E+03 1.35400000 2.13752499E+03 1.36000000 1.96559249E+03 1.36600000 1.80241150E+03 1.37200000 1.64775992E+03 1.37800000 1.50142099E+03 1.38400000 1.36318311E+03 1.39000000 1.23283970E+03 1.39600000 1.11018911E+03 1.40200000 9.95034468E+02 1.40800000 8.87183541E+02 1.41400000 7.86448653E+02 1.42000000 6.92646543E+02 1.42600000 6.05598263E+02 1.43200000 5.25129066E+02 1.43800000 4.51068298E+02 1.44400000 3.83249298E+02 1.45000000 3.21509295E+02 1.45600000 2.65689311E+02 1.46200000 2.15634067E+02 1.46800000 1.71191889E+02 1.47400000 1.32214619E+02 1.48000000 9.85575269E+01 1.48600000 7.00792283E+01 1.49200000 4.66415984E+01 1.49800000 2.81096936E+01 1.50400000 1.43516733E+01 1.51000000 5.23872349E+00 1.51600000 6.44983499E-01 1.52200000 4.47476941E-01 1.52800000 4.52619950E+00 1.53400000 1.27643456E+01 1.54000000 2.50482094E+01 1.54600000 4.12670372E+01 1.55200000 6.13128942E+01 1.55800000 8.50805420E+01 1.56400000 1.12467327E+02 1.57000000 1.43373075E+02 1.57600000 1.77700004E+02 1.58200000 2.15352628E+02 1.58800000 2.56237687E+02 1.59400000 3.00264068E+02 1.60000000 3.47342744E+02 1.60600000 3.97386707E+02 1.61200000 4.50310916E+02 1.61800000 5.06032243E+02 1.62400000 5.64469424E+02 1.63000000 6.25543017E+02 1.63600000 6.89175354E+02 1.64200000 7.55290510E+02 1.64800000 8.23814258E+02 1.65400000 8.94674042E+02 1.66000000 9.67798934E+02 1.66600000 1.04311961E+03 1.67200000 1.12056832E+03 1.67800000 1.20007886E+03 1.68400000 1.28158652E+03 1.69000000 1.36502810E+03 1.69600000 1.45034184E+03 1.70200000 1.53746742E+03 1.70800000 1.62634592E+03 1.71400000 1.71691981E+03 1.72000000 1.80913289E+03 1.72600000 1.90293032E+03 1.73200000 1.99825853E+03 1.73800000 2.09506525E+03 1.74400000 2.19329944E+03 1.75000000 2.29291130E+03 1.75600000 2.39385221E+03 1.76200000 2.49607476E+03 1.76800000 2.59953264E+03 1.77400000 2.70418069E+03 1.78000000 2.80997485E+03 1.78600000 2.91687212E+03 1.79200000 3.02483055E+03 1.79800000 3.13380919E+03 1.80400000 3.24376813E+03 1.81000000 3.35466838E+03 1.81600000 3.46647192E+03 1.82200000 3.57914165E+03 1.82800000 3.69264135E+03 1.83400000 3.80693568E+03 1.84000000 3.92199016E+03 1.84600000 4.03777109E+03 1.85200000 4.15424562E+03 1.85800000 4.27138164E+03 1.86400000 4.38914780E+03 1.87000000 4.50751349E+03 1.87600000 4.62644880E+03 1.88200000 4.74592450E+03 1.88800000 4.86591204E+03 1.89400000 4.98638351E+03 1.90000000 5.10731161E+03 1.90600000 5.22866966E+03 1.91200000 5.35043158E+03 1.91800000 5.47257181E+03 1.92400000 5.59506540E+03 1.93000000 5.71788789E+03 1.93600000 5.84101534E+03 1.94200000 5.96442432E+03 1.94800000 6.08809188E+03 1.95400000 6.21199553E+03 1.96000000 6.33611325E+03 1.96600000 6.46042344E+03 1.97200000 6.58490493E+03 1.97800000 6.70953698E+03 1.98400000 6.83429923E+03 1.99000000 6.95917170E+03 1.99600000 7.08413483E+03 2.00200000 7.20916938E+03 2.00800000 7.33425648E+03 2.01400000 7.45937763E+03 2.02000000 7.58451463E+03 2.02600000 7.70964963E+03 2.03200000 7.83476511E+03 2.03800000 7.95984382E+03 2.04400000 8.08486887E+03 2.05000000 8.20982363E+03 2.05600000 8.33469176E+03 2.06200000 8.45945723E+03 2.06800000 8.58410428E+03 2.07400000 8.70861741E+03 2.08000000 8.83298139E+03 2.08600000 8.95718129E+03 2.09200000 9.08120238E+03 2.09800000 9.20503024E+03 2.10400000 9.32865068E+03 2.11000000 9.45204974E+03 2.11600000 9.57521374E+03 2.12200000 9.69812922E+03 2.12800000 9.82078297E+03 2.13400000 9.94316200E+03 2.14000000 1.00652536E+04 2.14600000 1.01870452E+04 2.15200000 1.03085246E+04 2.15800000 1.04296796E+04 2.16400000 1.05504985E+04 2.17000000 1.06709698E+04 2.17600000 1.07910819E+04 2.18200000 1.09108237E+04 2.18800000 1.10301844E+04 2.19400000 1.11491532E+04 2.20000000 1.12677195E+04 2.20600000 1.13858733E+04 2.21200000 1.15036043E+04 2.21800000 1.16209027E+04 2.22400000 1.17377590E+04 2.23000000 1.18541637E+04 2.23600000 1.19701076E+04 2.24200000 1.20855818E+04 2.24800000 1.22005774E+04 2.25400000 1.23150860E+04 2.26000000 1.24290991E+04 2.26600000 1.25426088E+04 2.27200000 1.26556069E+04 2.27800000 1.27680859E+04 2.28400000 1.28800382E+04 2.29000000 1.29914566E+04 2.29600000 1.31023339E+04 2.30200000 1.32126633E+04 2.30800000 1.33224380E+04 2.31400000 1.34316517E+04 2.32000000 1.35402981E+04 2.32600000 1.36483711E+04 2.33200000 1.37558648E+04 2.33800000 1.38627736E+04 2.34400000 1.39690920E+04 2.35000000 1.40748148E+04 2.35600000 1.41799368E+04 2.36200000 1.42844533E+04 2.36800000 1.43883595E+04 2.37400000 1.44916510E+04 2.38000000 1.45943235E+04 2.38600000 1.46963728E+04 2.39200000 1.47977950E+04 2.39800000 1.48985865E+04 2.40400000 1.49987436E+04 2.41000000 1.50982631E+04 2.41600000 1.51971417E+04 2.42200000 1.52953764E+04 2.42800000 1.53929644E+04 2.43400000 1.54899030E+04 2.44000000 1.55861899E+04 2.44600000 1.56818226E+04 2.45200000 1.57767990E+04 2.45800000 1.58711173E+04 2.46400000 1.59647754E+04 2.47000000 1.60577719E+04 2.47600000 1.61501053E+04 2.48200000 1.62417742E+04 2.48800000 1.63327774E+04 2.49400000 1.64231140E+04 2.50000000 1.65127830E+04 2.50600000 1.66017838E+04 2.51200000 1.66901158E+04 2.51800000 1.67777786E+04 2.52400000 1.68647719E+04 2.53000000 1.69510955E+04 2.53600000 1.70367495E+04 2.54200000 1.71217339E+04 2.54800000 1.72060491E+04 2.55400000 1.72896954E+04 2.56000000 1.73726733E+04 2.56600000 1.74549834E+04 2.57200000 1.75366266E+04 2.57800000 1.76176037E+04 2.58400000 1.76979157E+04 2.59000000 1.77775636E+04 2.59600000 1.78565488E+04 2.60200000 1.79348726E+04 2.60800000 1.80125363E+04 2.61400000 1.80895415E+04 2.62000000 1.81658898E+04 2.62600000 1.82415830E+04 2.63200000 1.83166230E+04 2.63800000 1.83910115E+04 2.64400000 1.84647507E+04 2.65000000 1.85378426E+04 2.65600000 1.86102895E+04 2.66200000 1.86820935E+04 2.66800000 1.87532571E+04 2.67400000 1.88237827E+04 2.68000000 1.88936727E+04 2.68600000 1.89629299E+04 2.69200000 1.90315567E+04 2.69800000 1.90995560E+04 2.70400000 1.91669305E+04 2.71000000 1.92336830E+04 2.71600000 1.92998166E+04 2.72200000 1.93653341E+04 2.72800000 1.94302386E+04 2.73400000 1.94945332E+04 2.74000000 1.95582211E+04 2.74600000 1.96213053E+04 2.75200000 1.96837893E+04 2.75800000 1.97456762E+04 2.76400000 1.98069693E+04 2.77000000 1.98676722E+04 2.77600000 1.99277882E+04 2.78200000 1.99873207E+04 2.78800000 2.00462733E+04 2.79400000 2.01046494E+04 2.80000000 2.01624528E+04 2.80600000 2.02196869E+04 2.81200000 2.02763554E+04 2.81800000 2.03324620E+04 2.82400000 2.03880104E+04 2.83000000 2.04430042E+04 2.83600000 2.04974473E+04 2.84200000 2.05513433E+04 2.84800000 2.06046961E+04 2.85400000 2.06575095E+04 2.86000000 2.07097872E+04 2.86600000 2.07615332E+04 2.87200000 2.08127513E+04 2.87800000 2.08634453E+04 2.88400000 2.09136191E+04 2.89000000 2.09632767E+04 2.89600000 2.10124218E+04 2.90200000 2.10610585E+04 2.90800000 2.11091907E+04 2.91400000 2.11568222E+04 2.92000000 2.12039570E+04 2.92600000 2.12505990E+04 2.93200000 2.12967522E+04 2.93800000 2.13424205E+04 2.94400000 2.13876078E+04 2.95000000 2.14323180E+04 2.95600000 2.14765552E+04 2.96200000 2.15203232E+04 2.96800000 2.15636259E+04 2.97400000 2.16064673E+04 2.98000000 2.16488514E+04 2.98600000 2.16907819E+04 2.99200000 2.17322628E+04 2.99800000 2.17732981E+04 3.00400000 2.18138916E+04 3.01000000 2.18540471E+04 3.01600000 2.18937686E+04 3.02200000 2.19330599E+04 3.02800000 2.19719249E+04 3.03400000 2.20103674E+04 3.04000000 2.20483911E+04 3.04600000 2.20860001E+04 3.05200000 2.21231979E+04 3.05800000 2.21599884E+04 3.06400000 2.21963755E+04 3.07000000 2.22323627E+04 3.07600000 2.22679539E+04 3.08200000 2.23031528E+04 3.08800000 2.23379630E+04 3.09400000 2.23723884E+04 3.10000000 2.24064324E+04 3.10600000 2.24400988E+04 3.11200000 2.24733913E+04 3.11800000 2.25063133E+04 3.12400000 2.25388686E+04 3.13000000 2.25710606E+04 3.13600000 2.26028929E+04 3.14200000 2.26343691E+04 3.14800000 2.26654927E+04 3.15400000 2.26962671E+04 3.16000000 2.27266958E+04 3.16600000 2.27567823E+04 3.17200000 2.27865300E+04 3.17800000 2.28159422E+04 3.18400000 2.28450224E+04 3.19000000 2.28737740E+04 3.19600000 2.29022002E+04 3.20200000 2.29303043E+04 3.20800000 2.29580897E+04 3.21400000 2.29855596E+04 3.22000000 2.30127173E+04 3.22600000 2.30395659E+04 3.23200000 2.30661087E+04 3.23800000 2.30923489E+04 3.24400000 2.31182895E+04 3.25000000 2.31439337E+04 3.25600000 2.31692846E+04 3.26200000 2.31943453E+04 3.26800000 2.32191189E+04 3.27400000 2.32436083E+04 3.28000000 2.32678165E+04 3.28600000 2.32917466E+04 3.29200000 2.33154015E+04 3.29800000 2.33387841E+04 3.30400000 2.33618973E+04 3.31000000 2.33847440E+04 3.31600000 2.34073271E+04 3.32200000 2.34296493E+04 3.32800000 2.34517136E+04 3.33400000 2.34735227E+04 3.34000000 2.34950793E+04 3.34600000 2.35163862E+04 3.35200000 2.35374461E+04 3.35800000 2.35582616E+04 3.36400000 2.35788356E+04 3.37000000 2.35991705E+04 3.37600000 2.36192690E+04 3.38200000 2.36391337E+04 3.38800000 2.36587672E+04 3.39400000 2.36781719E+04 3.40000000 2.36973506E+04 3.40600000 2.37163055E+04 3.41200000 2.37350392E+04 3.41800000 2.37535542E+04 3.42400000 2.37718529E+04 3.43000000 2.37899377E+04 3.43600000 2.38078110E+04 3.44200000 2.38254750E+04 3.44800000 2.38429323E+04 3.45400000 2.38601850E+04 3.46000000 2.38772355E+04 3.46600000 2.38940860E+04 3.47200000 2.39107389E+04 3.47800000 2.39271962E+04 3.48400000 2.39434603E+04 3.49000000 2.39595332E+04 3.49600000 2.39754173E+04 3.50200000 2.39911145E+04 3.50800000 2.40066270E+04 3.51400000 2.40219569E+04 3.52000000 2.40371063E+04 3.52600000 2.40520772E+04 3.53200000 2.40668717E+04 3.53800000 2.40814918E+04 3.54400000 2.40959394E+04 3.55000000 2.41102166E+04 3.55600000 2.41243252E+04 3.56200000 2.41382672E+04 3.56800000 2.41520446E+04 3.57400000 2.41656591E+04 3.58000000 2.41791128E+04 3.58600000 2.41924073E+04 3.59200000 2.42055447E+04 3.59800000 2.42185265E+04 3.60400000 2.42313548E+04 3.61000000 2.42440311E+04 3.61600000 2.42565574E+04 3.62200000 2.42689353E+04 3.62800000 2.42811665E+04 3.63400000 2.42932527E+04 3.64000000 2.43051956E+04 3.64600000 2.43169969E+04 3.65200000 2.43286583E+04 3.65800000 2.43401812E+04 3.66400000 2.43515674E+04 3.67000000 2.43628185E+04 3.67600000 2.43739360E+04 3.68200000 2.43849214E+04 3.68800000 2.43957763E+04 3.69400000 2.44065023E+04 3.70000000 2.44171008E+04 3.70600000 2.44275734E+04 3.71200000 2.44379214E+04 3.71800000 2.44481464E+04 3.72400000 2.44582498E+04 3.73000000 2.44682330E+04 3.73600000 2.44780974E+04 3.74200000 2.44878445E+04 3.74800000 2.44974755E+04 3.75400000 2.45069919E+04 3.76000000 2.45163950E+04 3.76600000 2.45256862E+04 3.77200000 2.45348667E+04 3.77800000 2.45439378E+04 3.78400000 2.45529009E+04 3.79000000 2.45617572E+04 3.79600000 2.45705080E+04 3.80200000 2.45791545E+04 3.80800000 2.45876979E+04 3.81400000 2.45961395E+04 3.82000000 2.46044805E+04 3.82600000 2.46127220E+04 3.83200000 2.46208653E+04 3.83800000 2.46289114E+04 3.84400000 2.46368616E+04 3.85000000 2.46447169E+04 3.85600000 2.46524786E+04 3.86200000 2.46601476E+04 3.86800000 2.46677251E+04 3.87400000 2.46752123E+04 3.88000000 2.46826101E+04 3.88600000 2.46899196E+04 3.89200000 2.46971418E+04 3.89800000 2.47042779E+04 3.90400000 2.47113288E+04 3.91000000 2.47182955E+04 3.91600000 2.47251790E+04 3.92200000 2.47319804E+04 3.92800000 2.47387005E+04 3.93400000 2.47453405E+04 3.94000000 2.47519011E+04 3.94600000 2.47583834E+04 3.95200000 2.47647883E+04 3.95800000 2.47711167E+04 3.96400000 2.47773695E+04 3.97000000 2.47835477E+04 3.97600000 2.47896520E+04 3.98200000 2.47956835E+04 3.98800000 2.48016429E+04 3.99400000 2.48075311E+04 4.00000000 2.48133490E+04 end poten 2 name "a4Sigma" symmetry - lambda 0 mult 4 type grid N 15 values 1.00000000 5.91594499E+04 1.00600000 5.76837919E+04 1.01200000 5.62445670E+04 1.01800000 5.48409953E+04 1.02400000 5.34723184E+04 1.03000000 5.21377984E+04 1.03600000 5.08367175E+04 1.04200000 4.95683774E+04 1.04800000 4.83320981E+04 1.05400000 4.71272182E+04 1.06000000 4.59530935E+04 1.06600000 4.48090968E+04 1.07200000 4.36946170E+04 1.07800000 4.26090591E+04 1.08400000 4.15518429E+04 1.09000000 4.05224033E+04 1.09600000 3.95201889E+04 1.10200000 3.85446621E+04 1.10800000 3.75952985E+04 1.11400000 3.66715860E+04 1.12000000 3.57730251E+04 1.12600000 3.48991276E+04 1.13200000 3.40494167E+04 1.13800000 3.32234263E+04 1.14400000 3.24207009E+04 1.15000000 3.16407946E+04 1.15600000 3.08832715E+04 1.16200000 3.01477045E+04 1.16800000 2.94336756E+04 1.17400000 2.87407751E+04 1.18000000 2.80686016E+04 1.18600000 2.74167611E+04 1.19200000 2.67848675E+04 1.19800000 2.61725416E+04 1.20400000 2.55794112E+04 1.21000000 2.50051106E+04 1.21600000 2.44492803E+04 1.22200000 2.39115671E+04 1.22800000 2.33916234E+04 1.23400000 2.28891073E+04 1.24000000 2.24036821E+04 1.24600000 2.19350164E+04 1.25200000 2.14827835E+04 1.25800000 2.10466618E+04 1.26400000 2.06263339E+04 1.27000000 2.02214870E+04 1.27600000 1.98318124E+04 1.28200000 1.94570057E+04 1.28800000 1.90967661E+04 1.29400000 1.87507969E+04 1.30000000 1.84188051E+04 1.30600000 1.81005011E+04 1.31200000 1.77955989E+04 1.31800000 1.75038159E+04 1.32400000 1.72248728E+04 1.33000000 1.69584934E+04 1.33600000 1.67044048E+04 1.34200000 1.64623371E+04 1.34800000 1.62320235E+04 1.35400000 1.60132003E+04 1.36000000 1.58056064E+04 1.36600000 1.56089839E+04 1.37200000 1.54230776E+04 1.37800000 1.52476353E+04 1.38400000 1.50824075E+04 1.39000000 1.49271476E+04 1.39600000 1.47816116E+04 1.40200000 1.46455585E+04 1.40800000 1.45187499E+04 1.41400000 1.44009504E+04 1.42000000 1.42919272E+04 1.42600000 1.41914502E+04 1.43200000 1.40992923E+04 1.43800000 1.40152291E+04 1.44400000 1.39390389E+04 1.45000000 1.38705031E+04 1.45600000 1.38094055E+04 1.46200000 1.37555331E+04 1.46800000 1.37086756E+04 1.47400000 1.36686258E+04 1.48000000 1.36351789E+04 1.48600000 1.36081336E+04 1.49200000 1.35872911E+04 1.49800000 1.35724558E+04 1.50400000 1.35634348E+04 1.51000000 1.35600385E+04 1.51600000 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2.54548609E+04 3.11800000 2.54585167E+04 3.12400000 2.54621053E+04 3.13000000 2.54656278E+04 3.13600000 2.54690855E+04 3.14200000 2.54724795E+04 3.14800000 2.54758111E+04 3.15400000 2.54790813E+04 3.16000000 2.54822913E+04 3.16600000 2.54854422E+04 3.17200000 2.54885351E+04 3.17800000 2.54915710E+04 3.18400000 2.54945510E+04 3.19000000 2.54974761E+04 3.19600000 2.55003473E+04 3.20200000 2.55031657E+04 3.20800000 2.55059321E+04 3.21400000 2.55086475E+04 3.22000000 2.55113129E+04 3.22600000 2.55139291E+04 3.23200000 2.55164972E+04 3.23800000 2.55190179E+04 3.24400000 2.55214921E+04 3.25000000 2.55239208E+04 3.25600000 2.55263046E+04 3.26200000 2.55286446E+04 3.26800000 2.55309414E+04 3.27400000 2.55331958E+04 3.28000000 2.55354087E+04 3.28600000 2.55375807E+04 3.29200000 2.55397128E+04 3.29800000 2.55418055E+04 3.30400000 2.55438596E+04 3.31000000 2.55458758E+04 3.31600000 2.55478549E+04 3.32200000 2.55497974E+04 3.32800000 2.55517041E+04 3.33400000 2.55535757E+04 3.34000000 2.55554127E+04 3.34600000 2.55572159E+04 3.35200000 2.55589858E+04 3.35800000 2.55607230E+04 3.36400000 2.55624282E+04 3.37000000 2.55641020E+04 3.37600000 2.55657449E+04 3.38200000 2.55673574E+04 3.38800000 2.55689403E+04 3.39400000 2.55704939E+04 3.40000000 2.55720189E+04 3.40600000 2.55735157E+04 3.41200000 2.55749849E+04 3.41800000 2.55764271E+04 3.42400000 2.55778426E+04 3.43000000 2.55792320E+04 3.43600000 2.55805958E+04 3.44200000 2.55819344E+04 3.44800000 2.55832483E+04 3.45400000 2.55845380E+04 3.46000000 2.55858039E+04 3.46600000 2.55870465E+04 3.47200000 2.55882661E+04 3.47800000 2.55894632E+04 3.48400000 2.55906383E+04 3.49000000 2.55917916E+04 3.49600000 2.55929237E+04 3.50200000 2.55940349E+04 3.50800000 2.55951257E+04 3.51400000 2.55961963E+04 3.52000000 2.55972471E+04 3.52600000 2.55982786E+04 3.53200000 2.55992910E+04 3.53800000 2.56002848E+04 3.54400000 2.56012602E+04 3.55000000 2.56022177E+04 3.55600000 2.56031575E+04 3.56200000 2.56040800E+04 3.56800000 2.56049854E+04 3.57400000 2.56058742E+04 3.58000000 2.56067465E+04 3.58600000 2.56076028E+04 3.59200000 2.56084433E+04 3.59800000 2.56092683E+04 3.60400000 2.56100781E+04 3.61000000 2.56108729E+04 3.61600000 2.56116531E+04 3.62200000 2.56124189E+04 3.62800000 2.56131706E+04 3.63400000 2.56139084E+04 3.64000000 2.56146326E+04 3.64600000 2.56153435E+04 3.65200000 2.56160413E+04 3.65800000 2.56167262E+04 3.66400000 2.56173985E+04 3.67000000 2.56180583E+04 3.67600000 2.56187061E+04 3.68200000 2.56193419E+04 3.68800000 2.56199659E+04 3.69400000 2.56205785E+04 3.70000000 2.56211798E+04 3.70600000 2.56217699E+04 3.71200000 2.56223493E+04 3.71800000 2.56229179E+04 3.72400000 2.56234761E+04 3.73000000 2.56240239E+04 3.73600000 2.56245617E+04 3.74200000 2.56250896E+04 3.74800000 2.56256077E+04 3.75400000 2.56261163E+04 3.76000000 2.56266156E+04 3.76600000 2.56271056E+04 3.77200000 2.56275866E+04 3.77800000 2.56280587E+04 3.78400000 2.56285222E+04 3.79000000 2.56289771E+04 3.79600000 2.56294236E+04 3.80200000 2.56298619E+04 3.80800000 2.56302922E+04 3.81400000 2.56307145E+04 3.82000000 2.56311290E+04 3.82600000 2.56315359E+04 3.83200000 2.56319353E+04 3.83800000 2.56323274E+04 3.84400000 2.56327122E+04 3.85000000 2.56330899E+04 3.85600000 2.56334607E+04 3.86200000 2.56338247E+04 3.86800000 2.56341819E+04 3.87400000 2.56345326E+04 3.88000000 2.56348769E+04 3.88600000 2.56352148E+04 3.89200000 2.56355464E+04 3.89800000 2.56358720E+04 3.90400000 2.56361916E+04 3.91000000 2.56365053E+04 3.91600000 2.56368132E+04 3.92200000 2.56371154E+04 3.92800000 2.56374121E+04 3.93400000 2.56377034E+04 3.94000000 2.56379892E+04 3.94600000 2.56382698E+04 3.95200000 2.56385453E+04 3.95800000 2.56388157E+04 3.96400000 2.56390811E+04 3.97000000 2.56393416E+04 3.97600000 2.56395973E+04 3.98200000 2.56398483E+04 3.98800000 2.56400948E+04 3.99400000 2.56403366E+04 4.00000000 2.56405741E+04 end (atomic limit = 6 298.850 cm-1 NIST) poten 3 name "A2Delta" lambda 2 mult 2 type grid values 1.00000000 5.94162818E+04 1.00600000 5.82500051E+04 1.01200000 5.71143585E+04 1.01800000 5.60086312E+04 1.02400000 5.49321318E+04 1.03000000 5.38841872E+04 1.03600000 5.28641425E+04 1.04200000 5.18713604E+04 1.04800000 5.09052202E+04 1.05400000 4.99651180E+04 1.06000000 4.90504654E+04 1.06600000 4.81606897E+04 1.07200000 4.72952328E+04 1.07800000 4.64535512E+04 1.08400000 4.56351152E+04 1.09000000 4.48394087E+04 1.09600000 4.40659285E+04 1.10200000 4.33141840E+04 1.10800000 4.25836968E+04 1.11400000 4.18740004E+04 1.12000000 4.11846396E+04 1.12600000 4.05151701E+04 1.13200000 3.98651583E+04 1.13800000 3.92341808E+04 1.14400000 3.86218243E+04 1.15000000 3.80276849E+04 1.15600000 3.74513678E+04 1.16200000 3.68924875E+04 1.16800000 3.63506669E+04 1.17400000 3.58255372E+04 1.18000000 3.53167376E+04 1.18600000 3.48239153E+04 1.19200000 3.43467248E+04 1.19800000 3.38848278E+04 1.20400000 3.34378931E+04 1.21000000 3.30055963E+04 1.21600000 3.25876193E+04 1.22200000 3.21836507E+04 1.22800000 3.17933847E+04 1.23400000 3.14165218E+04 1.24000000 3.10527680E+04 1.24600000 3.07018349E+04 1.25200000 3.03634395E+04 1.25800000 3.00373037E+04 1.26400000 2.97231549E+04 1.27000000 2.94207248E+04 1.27600000 2.91297503E+04 1.28200000 2.88499726E+04 1.28800000 2.85811374E+04 1.29400000 2.83229948E+04 1.30000000 2.80752991E+04 1.30600000 2.78378085E+04 1.31200000 2.76102855E+04 1.31800000 2.73924964E+04 1.32400000 2.71842111E+04 1.33000000 2.69852034E+04 1.33600000 2.67952506E+04 1.34200000 2.66141338E+04 1.34800000 2.64416373E+04 1.35400000 2.62775490E+04 1.36000000 2.61216600E+04 1.36600000 2.59737647E+04 1.37200000 2.58336609E+04 1.37800000 2.57011494E+04 1.38400000 2.55760342E+04 1.39000000 2.54581224E+04 1.39600000 2.53472240E+04 1.40200000 2.52431523E+04 1.40800000 2.51457233E+04 1.41400000 2.50547561E+04 1.42000000 2.49700725E+04 1.42600000 2.48914974E+04 1.43200000 2.48188584E+04 1.43800000 2.47519860E+04 1.44400000 2.46907134E+04 1.45000000 2.46348768E+04 1.45600000 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RE 1.52300000000000E+00 BETA 9.00000000000000E-01 B0 0.00000000000000000 B1 0.0 B2 0.000000000000000000 B3 0.00000000000000E+00 end lambda-q 1 1 name "" spin 0.5 0.5 type polynom_decay lambda 1 1 units cm-1 factor 1.0 (0, 1 or i) values RE 1.5223 beta 1.1000 B0 0.00000000000000E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 end spin-spin-o 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 8 values RE 1.5223 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.00000000000000E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end bobrot 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 8 values RE 1.52230000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 -1.08953170610591E-04 fit B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end spin-rot 1 1 name "" spin 0.5 0.5 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0.01775327 2.99800000 0.01758718 3.00400000 0.01742190 3.01000000 0.01725743 3.01600000 0.01709378 3.02200000 0.01693092 3.02800000 0.01676887 3.03400000 0.01660761 3.04000000 0.01644714 3.04600000 0.01628745 3.05200000 0.01612855 3.05800000 0.01597042 3.06400000 0.01581306 3.07000000 0.01565647 3.07600000 0.01550065 3.08200000 0.01534558 3.08800000 0.01519127 3.09400000 0.01503770 3.10000000 0.01488488 3.10600000 0.01473281 3.11200000 0.01458147 3.11800000 0.01443086 3.12400000 0.01428098 3.13000000 0.01413183 3.13600000 0.01398340 3.14200000 0.01383568 3.14800000 0.01368868 3.15400000 0.01354238 3.16000000 0.01339679 3.16600000 0.01325190 3.17200000 0.01310771 3.17800000 0.01296421 3.18400000 0.01282140 3.19000000 0.01267927 3.19600000 0.01253782 3.20200000 0.01239705 3.20800000 0.01225696 3.21400000 0.01211753 3.22000000 0.01197877 3.22600000 0.01184067 3.23200000 0.01170323 3.23800000 0.01156645 3.24400000 0.01143031 3.25000000 0.01129483 3.25600000 0.01115999 3.26200000 0.01102578 3.26800000 0.01089222 3.27400000 0.01075929 3.28000000 0.01062699 3.28600000 0.01049531 3.29200000 0.01036426 3.29800000 0.01023383 3.30400000 0.01010401 3.31000000 0.00997481 3.31600000 0.00984622 3.32200000 0.00971823 3.32800000 0.00959085 3.33400000 0.00946406 3.34000000 0.00933787 3.34600000 0.00921227 3.35200000 0.00908727 3.35800000 0.00896285 3.36400000 0.00883901 3.37000000 0.00871576 3.37600000 0.00859308 3.38200000 0.00847097 3.38800000 0.00834944 3.39400000 0.00822847 3.40000000 0.00810807 3.40600000 0.00798823 3.41200000 0.00786894 3.41800000 0.00775022 3.42400000 0.00763204 3.43000000 0.00751442 3.43600000 0.00739734 3.44200000 0.00728081 3.44800000 0.00716481 3.45400000 0.00704936 3.46000000 0.00693444 3.46600000 0.00682005 3.47200000 0.00670619 3.47800000 0.00659286 3.48400000 0.00648005 3.49000000 0.00636776 3.49600000 0.00625599 3.50200000 0.00614474 3.50800000 0.00603400 3.51400000 0.00592376 3.52000000 0.00581404 3.52600000 0.00570482 3.53200000 0.00559610 3.53800000 0.00548789 3.54400000 0.00538016 3.55000000 0.00527294 3.55600000 0.00516620 3.56200000 0.00505995 3.56800000 0.00495419 3.57400000 0.00484891 3.58000000 0.00474412 3.58600000 0.00463980 3.59200000 0.00453596 3.59800000 0.00443259 3.60400000 0.00432970 3.61000000 0.00422727 3.61600000 0.00412531 3.62200000 0.00402381 3.62800000 0.00392277 3.63400000 0.00382220 3.64000000 0.00372208 3.64600000 0.00362241 3.65200000 0.00352320 3.65800000 0.00342443 3.66400000 0.00332612 3.67000000 0.00322824 3.67600000 0.00313082 3.68200000 0.00303383 3.68800000 0.00293728 3.69400000 0.00284116 3.70000000 0.00274548 3.70600000 0.00265023 3.71200000 0.00255541 3.71800000 0.00246102 3.72400000 0.00236705 3.73000000 0.00227351 3.73600000 0.00218038 3.74200000 0.00208768 3.74800000 0.00199539 3.75400000 0.00190351 3.76000000 0.00181205 3.76600000 0.00172099 3.77200000 0.00163035 3.77800000 0.00154011 3.78400000 0.00145027 3.79000000 0.00136084 3.79600000 0.00127180 3.80200000 0.00118316 3.80800000 0.00109492 3.81400000 0.00100707 3.82000000 0.00091962 3.82600000 0.00083255 3.83200000 0.00074587 3.83800000 0.00065958 3.84400000 0.00057367 3.85000000 0.00048814 3.85600000 0.00040300 3.86200000 0.00031823 3.86800000 0.00023383 3.87400000 0.00014982 3.88000000 0.00006617 3.88600000 -0.00001711 3.89200000 -0.00010001 3.89800000 -0.00018255 3.90400000 -0.00026473 3.91000000 -0.00034654 3.91600000 -0.00042799 3.92200000 -0.00050908 3.92800000 -0.00058981 3.93400000 -0.00067019 3.94000000 -0.00075021 3.94600000 -0.00082988 3.95200000 -0.00090920 3.95800000 -0.00098817 3.96400000 -0.00106679 3.97000000 -0.00114506 3.97600000 -0.00122300 3.98200000 -0.00130059 3.98800000 -0.00137783 3.99400000 -0.00145474 4.00000000 -0.00153132 end FITTING none JLIST 0.5 - 18.5 ( J values ) itmax 0 (Number of its for the fitting procedure, itmax = 0 means no fit, only one straight through calculation) fit_factor 1e12 ( weight which is applied to the exp. energies ) lock 50 ( automatic assignment within lock cm-1 ) fit_type dgelss output SiH_en_289 robust 0.0001 ( if not zero robust fit is on and this value iss the target accuracy ) frequency (J parity NN energy ) (e-state v ilambda isigma weight) 0.5 - 2 0.5 + 1 1970.4156 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 50.99000 0.5 + 2 0.5 - 1 1970.2197 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 50.99000 0.5 - 3 0.5 + 2 1899.4359 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 50.49500 0.5 + 3 0.5 - 2 1899.2483 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 50.49500 0.5 - 4 0.5 + 3 1829.2085 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 50.16500 0.5 + 4 0.5 - 3 1829.0290 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 50.16500 0.5 + 2 1.5 - 1 1949.4743 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 50.99000 0.5 - 2 1.5 + 1 1949.3780 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 50.99000 0.5 + 3 1.5 - 3 1879.0621 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 50.49500 0.5 - 3 1.5 + 3 1878.9693 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 50.49500 0.5 + 4 1.5 - 5 1809.4003 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 50.16500 0.5 - 4 1.5 + 5 1809.3110 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 50.16500 1.5 - 1 0.5 + 1 20.8000 1 0 -1 0.5 -0.5 1 0 1 -0.5 0.5 0.00000 1.5 + 1 0.5 - 1 20.9375 1 0 1 -0.5 0.5 1 0 -1 0.5 -0.5 1.00000 1.5 + 2 0.5 - 1 151.4603 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 41.00000 1.5 - 2 0.5 + 1 151.5526 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 41.00000 1.5 - 3 0.5 + 1 1990.6018 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 40.99000 1.5 + 3 0.5 - 1 1990.6864 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 40.99000 1.5 - 5 0.5 + 2 1919.0647 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 40.49500 1.5 + 5 0.5 - 2 1919.1457 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 40.49500 1.5 - 2 1.5 + 1 130.5152 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 41.00000 1.5 + 2 1.5 - 1 130.7150 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 41.00000 1.5 + 3 1.5 - 1 1969.9410 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 40.99000 1.5 - 3 1.5 + 1 1969.5642 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 40.99000 1.5 + 4 1.5 - 2 1970.6027 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 40.99000 1.5 - 4 1.5 + 2 1970.5880 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 40.99000 1.5 + 5 1.5 - 3 1898.9596 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 40.49500 1.5 - 5 1.5 + 3 1898.5980 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 40.49500 1.5 + 6 1.5 - 4 1899.6244 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 40.49500 1.5 - 6 1.5 + 4 1899.6108 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 40.49500 1.5 + 7 1.5 - 5 1828.7296 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 40.16500 1.5 - 7 1.5 + 5 1828.3834 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 40.16500 1.5 + 2 2.5 - 1 95.6238 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 41.00000 1.5 - 2 2.5 + 1 95.8861 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 41.00000 1.5 - 3 2.5 + 1 1934.9349 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 40.99000 1.5 + 3 2.5 - 1 1934.8496 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 40.99000 1.5 - 4 2.5 + 2 1931.6056 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 40.99000 1.5 + 4 2.5 - 2 1931.5832 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 30.99000 1.5 - 5 2.5 + 3 1864.9086 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 30.49500 1.5 + 5 2.5 - 3 1864.8257 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 30.49500 1.5 - 6 2.5 + 4 1861.8355 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 30.49500 1.5 + 6 2.5 - 4 1861.8148 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 30.49500 1.5 - 7 2.5 + 5 1795.6299 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 30.16500 1.5 + 7 2.5 - 5 1795.5495 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 30.16500 2.5 + 1 1.5 - 1 34.8214 1 0 1 -0.5 0.5 1 0 -1 0.5 -0.5 31.00000 2.5 - 1 1.5 + 1 34.8990 1 0 -1 0.5 -0.5 1 0 1 -0.5 0.5 31.00000 2.5 - 2 1.5 + 1 169.5345 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 31.00000 2.5 + 2 1.5 - 1 169.6974 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 31.00000 2.5 + 2 1.5 - 2 38.9899 1 0 1 0.5 1.5 1 0 -1 -0.5 -1.5 31.00000 2.5 - 2 1.5 + 2 39.0117 1 0 -1 -0.5 -1.5 1 0 1 0.5 1.5 31.00000 2.5 + 3 1.5 - 1 2003.6304 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 30.99000 2.5 - 3 1.5 + 1 2003.6981 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 30.99000 2.5 + 4 1.5 - 2 2008.3780 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 30.99000 2.5 - 4 1.5 + 2 2008.3976 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 30.99000 2.5 + 5 1.5 - 3 1931.7131 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 30.49500 2.5 - 5 1.5 + 3 1931.7781 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 30.49500 2.5 + 6 1.5 - 4 1936.2081 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 30.49500 2.5 - 6 1.5 + 4 1936.2263 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 30.49500 2.5 + 7 1.5 - 5 1860.5496 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 30.16500 2.5 - 7 1.5 + 5 1860.6120 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 30.16500 2.5 + 2 2.5 - 1 134.6061 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 2.5 - 2 2.5 + 1 134.9055 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 2.5 - 3 2.5 + 1 1969.0688 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 2.5 + 3 2.5 - 1 1968.5390 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 20.99000 2.5 - 4 2.5 + 2 1969.4152 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 20.99000 2.5 + 4 2.5 - 2 1969.3585 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 20.99000 2.5 - 5 2.5 + 3 1898.0887 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 20.49500 2.5 + 5 2.5 - 3 1897.5792 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 20.49500 2.5 - 6 2.5 + 4 1898.4510 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 20.49500 2.5 + 6 2.5 - 4 1898.3984 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 20.49500 2.5 - 7 2.5 + 5 1827.8585 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 20.16500 2.5 + 7 2.5 - 5 1827.3695 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 20.16500 2.5 - 2 3.5 + 1 85.7260 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 2.5 + 2 3.5 - 1 86.0251 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 2.5 + 3 3.5 - 1 1919.9578 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 20.99000 2.5 - 3 3.5 + 1 1919.8893 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 2.5 + 4 3.5 - 2 1914.9503 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 20.99000 2.5 - 4 3.5 + 2 1914.9075 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 20.99000 2.5 + 5 3.5 - 3 1850.3278 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 20.49500 2.5 - 5 3.5 + 3 1850.2605 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 20.49500 2.5 + 6 3.5 - 4 1845.6652 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 20.49500 2.5 - 6 3.5 + 4 1845.6253 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 20.49500 2.5 + 7 3.5 - 5 1781.4413 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 20.16500 2.5 - 7 3.5 + 5 1781.3752 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 20.16500 2.5 + 8 3.5 - 6 1777.1094 1 3 1 0.5 1.5 1 2 -1 -0.5 -1.5 20.00000 2.5 - 8 3.5 + 6 1777.0722 1 3 -1 -0.5 -1.5 1 2 1 0.5 1.5 20.00000 3.5 - 1 2.5 + 1 48.8511 1 0 -1 0.5 -0.5 1 0 1 -0.5 0.5 21.00000 3.5 + 1 2.5 - 1 48.9095 1 0 1 -0.5 0.5 1 0 -1 0.5 -0.5 21.00000 3.5 + 2 2.5 - 1 189.1136 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 3.5 - 2 2.5 + 1 189.3137 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 3.5 - 2 2.5 + 2 54.4374 1 0 -1 -0.5 -1.5 1 0 1 0.5 1.5 21.00000 3.5 + 2 2.5 - 2 54.4781 1 0 1 0.5 1.5 1 0 -1 -0.5 -1.5 21.00000 3.5 - 3 2.5 + 1 2016.3202 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 3.5 + 3 2.5 - 1 2016.3672 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 20.99000 3.5 - 4 2.5 + 2 2022.1484 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 20.99000 3.5 + 4 2.5 - 2 2022.1842 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 20.99000 3.5 - 5 2.5 + 3 1944.0169 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 20.49500 3.5 + 5 2.5 - 3 1944.0625 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 20.49500 3.5 - 6 2.5 + 4 1949.5294 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 20.49500 3.5 + 6 2.5 - 4 1949.5627 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 20.49500 3.5 - 7 2.5 + 5 1872.4685 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 20.16500 3.5 + 7 2.5 - 5 1872.5125 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 20.16500 3.5 - 2 3.5 + 1 140.1341 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 3.5 + 2 3.5 - 1 140.5328 1 0 1 0.5 1.5 1 0 -1 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2 0.5 + 1 560.81000 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 71.00 8.5 1 1 0.5 + 1 744.27355 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 71.00 8.5 -1 2 0.5 + 1 561.08630 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 71.00 8.5 -1 1 0.5 + 1 744.88000 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 71.00 9.5 1 2 0.5 + 1 694.78395 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 66.00 9.5 1 1 0.5 + 1 889.35335 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 66.00 9.5 -1 2 0.5 + 1 694.58470 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 61.00 9.5 -1 1 0.5 + 1 888.57610 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 61.00 10.5 1 2 0.5 + 1 842.48150 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 61.00 10.5 1 1 0.5 + 1 1047.36650 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 61.00 10.5 -1 2 0.5 + 1 842.58385 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 51.00 10.5 -1 1 0.5 + 1 1048.33325 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 51.00 11.5 1 2 0.5 + 1 1004.42990 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 4.5 11.5 -1 2 0.5 + 1 1004.44325 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 4.5 end INTENSITY off absorption thresh_intes 1e-50 thresh_line 1e-50 thresh_dipole 1e-8 temperature 2000.0 qstat 1000.0 nspin 0.0 0.5 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3.15400000 0.01488265 3.16000000 0.01469863 3.16600000 0.01451540 3.17200000 0.01433303 3.17800000 0.01415161 3.18400000 0.01397121 3.19000000 0.01379192 3.19600000 0.01361379 3.20200000 0.01343691 3.20800000 0.01326132 3.21400000 0.01308709 3.22000000 0.01291427 3.22600000 0.01274293 3.23200000 0.01257310 3.23800000 0.01240484 3.24400000 0.01223819 3.25000000 0.01207319 3.25600000 0.01190988 3.26200000 0.01174829 3.26800000 0.01158846 3.27400000 0.01143042 3.28000000 0.01127419 3.28600000 0.01111981 3.29200000 0.01096728 3.29800000 0.01081664 3.30400000 0.01066789 3.31000000 0.01052106 3.31600000 0.01037616 3.32200000 0.01023321 3.32800000 0.01009220 3.33400000 0.00995314 3.34000000 0.00981605 3.34600000 0.00968093 3.35200000 0.00954777 3.35800000 0.00941659 3.36400000 0.00928737 3.37000000 0.00916011 3.37600000 0.00903481 3.38200000 0.00891147 3.38800000 0.00879007 3.39400000 0.00867062 3.40000000 0.00855308 3.40600000 0.00843747 3.41200000 0.00832376 3.41800000 0.00821194 3.42400000 0.00810199 3.43000000 0.00799391 3.43600000 0.00788767 3.44200000 0.00778326 3.44800000 0.00768065 3.45400000 0.00757984 3.46000000 0.00748079 3.46600000 0.00738349 3.47200000 0.00728793 3.47800000 0.00719406 3.48400000 0.00710188 3.49000000 0.00701136 3.49600000 0.00692248 3.50200000 0.00683521 3.50800000 0.00674953 3.51400000 0.00666541 3.52000000 0.00658283 3.52600000 0.00650177 3.53200000 0.00642219 3.53800000 0.00634407 3.54400000 0.00626739 3.55000000 0.00619212 3.55600000 0.00611823 3.56200000 0.00604569 3.56800000 0.00597449 3.57400000 0.00590458 3.58000000 0.00583596 3.58600000 0.00576858 3.59200000 0.00570242 3.59800000 0.00563746 3.60400000 0.00557366 3.61000000 0.00551101 3.61600000 0.00544947 3.62200000 0.00538902 3.62800000 0.00532964 3.63400000 0.00527129 3.64000000 0.00521395 3.64600000 0.00515760 3.65200000 0.00510220 3.65800000 0.00504774 3.66400000 0.00499419 3.67000000 0.00494152 3.67600000 0.00488972 3.68200000 0.00483875 3.68800000 0.00478859 3.69400000 0.00473922 3.70000000 0.00469061 3.70600000 0.00464275 3.71200000 0.00459561 3.71800000 0.00454917 3.72400000 0.00450340 3.73000000 0.00445829 3.73600000 0.00441382 3.74200000 0.00436995 3.74800000 0.00432668 3.75400000 0.00428399 3.76000000 0.00424184 3.76600000 0.00420024 3.77200000 0.00415915 3.77800000 0.00411856 3.78400000 0.00407844 3.79000000 0.00403880 3.79600000 0.00399959 3.80200000 0.00396082 3.80800000 0.00392246 3.81400000 0.00388451 3.82000000 0.00384693 3.82600000 0.00380972 3.83200000 0.00377287 3.83800000 0.00373635 3.84400000 0.00370017 3.85000000 0.00366429 3.85600000 0.00362872 3.86200000 0.00359344 3.86800000 0.00355843 3.87400000 0.00352369 3.88000000 0.00348920 3.88600000 0.00345496 3.89200000 0.00342095 3.89800000 0.00338716 3.90400000 0.00335359 3.91000000 0.00332022 3.91600000 0.00328705 3.92200000 0.00325406 3.92800000 0.00322126 3.93400000 0.00318863 3.94000000 0.00315617 3.94600000 0.00312386 3.95200000 0.00309171 3.95800000 0.00305970 3.96400000 0.00302784 3.97000000 0.00299610 3.97600000 0.00296450 3.98200000 0.00293302 3.98800000 0.00290167 3.99400000 0.00287042 4.00000000 0.00283929 end abinitio poten 1 name "X 2Pi" type grid lambda 1 mult 2 fit_factor 1e-15 N 35 values 1.60 96719.8138776 1.00 1.70 73751.9079846 1.00 1.80 55675.2344921 1.00 1.90 41479.9828986 1.00 2.00 30369.6906125 1.00 2.10 21728.7366073 1.00 2.20 15087.6552271 1.00 2.30 10074.3308699 1.00 2.40 6376.8569407 1.00 2.50 3734.0919144 1.00 2.60 1932.9861896 1.00 2.70 800.9112679 1.00 2.80 196.0589135 1.00 2.90 1.0000000 1.00 3.00 114.1028131 1.00 3.10 458.7345628 1.00 3.20 972.3505209 1.00 3.30 1608.8845604 1.00 3.40 2334.1657933 1.00 3.50 3122.5709525 1.00 3.60 3954.4375802 1.00 3.70 4814.2276769 1.00 3.80 5689.2802961 1.00 3.90 6568.9946709 1.00 4.00 7444.3268747 1.00 4.10 8307.5034818 1.00 4.20 9151.8662132 1.00 4.30 9971.7809129 1.00 4.40 10762.5639628 1.00 4.50 11520.4036462 1.00 4.60 12242.2742391 1.00 4.70 12925.8498001 1.00 4.80 13569.4273016 1.00 4.90 14171.8647619 1.00 5.00 14732.5352504 1.00 5.10 15251.2941380 1.00 5.20 15728.4542271 1.00 5.30 16164.7643752 1.00 5.40 16561.3832007 1.00 5.50 16919.8465477 1.00 5.60 17242.0229016 1.00 5.70 17530.0570745 1.00 5.80 17786.3035655 1.00 5.90 18013.2537685 1.00 6.00 18213.4613114 1.00 6.10 18389.4724373 1.00 6.20 18543.7652384 1.00 6.30 18678.7009108 1.00 6.40 18796.4886380 1.00 6.50 18899.1634589 1.00 6.60 18988.5755016 1.00 6.70 19066.3886196 1.00 6.80 19134.0857154 1.00 6.90 19192.9788408 1.00 7.00 19244.2220002 1.00 7.10 19288.8252566 1.00 7.20 19327.6693000 1.00 7.30 19361.5195020 1.00 7.40 19391.0392890 1.00 7.50 19416.8023979 1.00 7.60 19439.3042508 1.00 7.70 19458.9719990 1.00 7.80 19476.1735977 1.00 7.90 19491.2260628 1.00 8.00 19504.4024121 1.00 end abinitio poten 2 name "A 4Sigma" type grid lambda 0 mult 4 fit_factor 1e-16 N 35 values 1.60 101160.1341680 1.00 1.70 78802.9073570 0.02 1.80 61299.7772352 0.04 1.90 47669.0329479 0.06 2.00 37129.3291009 0.08 2.10 29060.9667247 0.20 2.20 22971.0528265 0.40 2.30 18462.4538369 0.60 2.40 15212.0661864 80.80 2.50 12957.4218108 81.00 2.60 11485.4146631 81.00 2.70 10622.2698893 81.90 2.80 10226.2567584 81.90 2.90 10183.1780127 81.90 3.00 10402.9586801 80.90 3.10 10815.4599125 80.80 3.20 11365.4926466 80.80 3.30 12008.4563067 80.80 3.40 12707.4253927 80.80 3.50 13431.4625841 80.80 3.60 14154.6834619 80.80 3.70 14855.7683672 80.80 3.80 15517.7623051 80.70 3.90 16128.0304316 80.70 4.00 16678.2263286 80.70 4.10 17164.1231249 0.70 4.20 17585.2030252 0.60 4.30 17943.9950326 0.65 4.40 18245.2437392 0.50 4.50 18495.0444015 0.50 4.60 18700.0725026 0.50 4.70 18866.9861032 0.50 4.80 19002.0234406 0.50 4.90 19110.7750981 0.50 5.00 19198.0905566 0.50 5.10 19268.0754551 0.50 5.20 19324.1428584 0.50 5.30 19369.0913735 0.50 5.40 19405.1919995 0.50 5.50 19434.2729095 0.50 5.60 19457.7966469 0.50 5.70 19476.9271996 0.40 5.80 19492.5868097 0.40 5.90 19505.5032294 0.40 6.00 19516.2485848 0.40 6.10 19525.2710530 0.40 6.20 19532.9206106 0.40 6.30 19539.4698397 0.30 6.40 19545.1307441 0.30 6.50 19550.0680890 0.30 6.60 19554.4101419 0.30 6.70 19558.2569045 0.30 6.80 19561.6869047 0.30 6.90 19564.7620805 0.30 7.00 19567.5318361 0.30 7.10 19570.0359679 0.30 7.20 19572.3069739 0.20 7.30 19574.3716747 0.20 7.40 19576.2525620 0.20 7.50 19577.9686367 0.20 7.60 19579.5362165 0.20 7.70 19580.9693307 0.20 7.80 19582.2801564 0.20 7.90 19583.4793774 0.20 8.00 19584.5762993 0.20 end abinitio poten 3 name "A 2Sigma" type grid lambda 2 mult 2 fit_factor 0 values 1.60 101160.1341680 1.00 1.70 78802.9073570 0.02 1.80 61299.7772352 0.04 1.90 47669.0329479 0.06 2.00 37129.3291009 0.08 2.10 29060.9667247 0.20 2.20 22971.0528265 0.40 2.30 18462.4538369 0.60 2.40 15212.0661864 80.80 2.50 12957.4218108 81.00 2.60 11485.4146631 81.00 2.70 10622.2698893 81.90 2.80 10226.2567584 81.90 2.90 10183.1780127 81.90 3.00 10402.9586801 80.90 3.10 10815.4599125 80.80 3.20 11365.4926466 80.80 3.30 12008.4563067 80.80 3.40 12707.4253927 80.80 3.50 13431.4625841 80.80 3.60 14154.6834619 80.80 3.70 14855.7683672 80.80 3.80 15517.7623051 80.70 3.90 16128.0304316 80.70 4.00 16678.2263286 80.70 4.10 17164.1231249 0.70 4.20 17585.2030252 0.60 4.30 17943.9950326 0.65 4.40 18245.2437392 0.50 4.50 18495.0444015 0.50 4.60 18700.0725026 0.50 4.70 18866.9861032 0.50 4.80 19002.0234406 0.50 4.90 19110.7750981 0.50 5.00 19198.0905566 0.50 5.10 19268.0754551 0.50 5.20 19324.1428584 0.50 5.30 19369.0913735 0.50 5.40 19405.1919995 0.50 5.50 19434.2729095 0.50 5.60 19457.7966469 0.50 5.70 19476.9271996 0.40 5.80 19492.5868097 0.40 5.90 19505.5032294 0.40 6.00 19516.2485848 0.40 6.10 19525.2710530 0.40 6.20 19532.9206106 0.40 6.30 19539.4698397 0.30 6.40 19545.1307441 0.30 6.50 19550.0680890 0.30 6.60 19554.4101419 0.30 6.70 19558.2569045 0.30 6.80 19561.6869047 0.30 6.90 19564.7620805 0.30 7.00 19567.5318361 0.30 7.10 19570.0359679 0.30 7.20 19572.3069739 0.20 7.30 19574.3716747 0.20 7.40 19576.2525620 0.20 7.50 19577.9686367 0.20 7.60 19579.5362165 0.20 7.70 19580.9693307 0.20 7.80 19582.2801564 0.20 7.90 19583.4793774 0.20 8.00 19584.5762993 0.20 end abinitio poten 4 name "B 2Sigma" type grid lambda 0 mult 2 fit_factor 0 values 1.60 101160.1341680 0.00 1.70 78802.9073570 0.02 1.80 61299.7772352 0.04 1.90 47669.0329479 0.06 2.00 37129.3291009 0.08 2.10 29060.9667247 0.20 2.20 22971.0528265 0.40 2.30 18462.4538369 0.60 2.40 15212.0661864 80.80 2.50 12957.4218108 81.00 2.60 11485.4146631 81.00 2.70 10622.2698893 81.90 2.80 10226.2567584 81.90 2.90 10183.1780127 81.90 3.00 10402.9586801 80.90 3.10 10815.4599125 80.80 3.20 11365.4926466 80.80 3.30 12008.4563067 80.80 3.40 12707.4253927 80.80 3.50 13431.4625841 80.80 3.60 14154.6834619 80.80 3.70 14855.7683672 80.80 3.80 15517.7623051 80.70 3.90 16128.0304316 80.70 4.00 16678.2263286 80.70 4.10 17164.1231249 0.70 4.20 17585.2030252 0.60 4.30 17943.9950326 0.65 4.40 18245.2437392 0.50 4.50 18495.0444015 0.50 4.60 18700.0725026 0.50 4.70 18866.9861032 0.50 4.80 19002.0234406 0.50 4.90 19110.7750981 0.50 5.00 19198.0905566 0.50 5.10 19268.0754551 0.50 5.20 19324.1428584 0.50 5.30 19369.0913735 0.50 5.40 19405.1919995 0.50 5.50 19434.2729095 0.50 5.60 19457.7966469 0.50 5.70 19476.9271996 0.40 5.80 19492.5868097 0.40 5.90 19505.5032294 0.40 6.00 19516.2485848 0.40 6.10 19525.2710530 0.40 6.20 19532.9206106 0.40 6.30 19539.4698397 0.30 6.40 19545.1307441 0.30 6.50 19550.0680890 0.30 6.60 19554.4101419 0.30 6.70 19558.2569045 0.30 6.80 19561.6869047 0.30 6.90 19564.7620805 0.30 7.00 19567.5318361 0.30 7.10 19570.0359679 0.30 7.20 19572.3069739 0.20 7.30 19574.3716747 0.20 7.40 19576.2525620 0.20 7.50 19577.9686367 0.20 7.60 19579.5362165 0.20 7.70 19580.9693307 0.20 7.80 19582.2801564 0.20 7.90 19583.4793774 0.20 8.00 19584.5762993 0.20 end abinitio spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid factor 1.0 (0, 1 or i) fit_factor 1e-5 values 0.700 62.10183470 1.00 0.800 62.10183470 1.00 0.900 62.10183470 1.00 1.000 62.10183470 1.00 1.100 62.10183470 1.00 1.200 62.10183470 1.00 1.300 62.10183470 1.00 1.400 62.07523102 1.00 1.500 62.08688922 1.00 1.510 62.08873735 1.00 1.520 62.09057926 1.00 1.530 62.09238765 1.00 1.540 62.09413823 1.00 1.550 62.09580924 1.00 1.560 62.09738164 1.00 1.570 62.09883963 1.00 1.580 62.10017066 1.00 1.600 62.10241430 1.00 1.620 62.10406307 1.00 1.650 62.10540333 1.00 1.700 62.10484250 1.00 1.750 62.10136291 1.00 1.800 62.09545778 1.00 1.850 62.08706138 1.00 1.900 62.07541447 1.00 1.950 62.05909330 1.00 2.000 62.03609148 1.00 2.050 62.00390776 1.00 2.100 61.95959708 1.00 2.150 61.89979002 1.00 2.200 61.82071021 1.00 2.250 61.71816221 1.00 2.300 61.58759520 1.00 2.350 61.42418061 1.00 2.400 61.22295603 1.00 2.450 60.97901204 1.00 2.500 60.68772177 1.00 2.550 60.34500601 1.00 2.600 59.94762327 1.00 2.650 59.49346874 1.00 2.700 58.98186017 1.00 2.750 58.41378011 1.00 2.800 57.79203466 1.00 2.900 56.40804047 1.00 2.950 55.66024926 1.00 3.000 54.88710154 1.00 3.100 53.30446695 1.00 3.200 51.73869632 1.00 3.300 50.25747132 1.00 3.400 48.90886876 1.00 3.500 47.71938687 1.00 3.600 46.69692675 1.00 3.700 45.83596161 1.00 3.800 45.12276075 1.00 3.900 44.53959691 1.00 4.000 44.06767433 1.00 4.100 43.68893408 1.00 4.200 43.38701088 1.00 4.300 43.14764064 1.00 4.400 42.95871937 1.00 4.500 42.81017286 1.00 4.600 42.69373726 1.00 4.700 42.60270924 1.00 4.800 42.53169886 1.00 4.900 42.47640343 1.00 5.000 42.43340830 1.00 5.200 42.37410924 1.00 5.400 42.33846128 1.00 5.600 42.31708505 1.00 5.800 42.30429566 1.00 6.000 42.29666355 1.00 6.200 42.29212244 1.00 6.500 42.28852558 1.00 6.700 42.28729465 1.00 7.000 42.28630945 1.00 7.200 42.28595900 1.00 7.400 42.28573678 1.00 7.500 42.28565609 1.00 7.700 42.28553388 1.00 9.000 42.28519744 1.00 10.000 42.28508243 1.00 end abinitio spin-orbit-x 1 2 name "" spin 0.5 1.5 lambda 1 0 sigma -0.5 0.5 factor 1 (0, 1 or i) -I 0 type grid fit_factor 1e-5 values 0.700 -65.09334025 1.00 0.800 -58.63404817 1.00 0.900 -54.09699491 1.00 1.000 -50.80887690 1.00 1.100 -48.26745598 1.00 1.200 -46.12965322 1.00 1.300 -44.25384001 1.00 1.400 -42.53815937 1.00 1.500 -41.02830773 1.00 1.510 -40.89066918 1.00 1.520 -40.75572110 1.00 1.530 -40.62352877 1.00 1.540 -40.49415618 1.00 1.550 -40.36766344 1.00 1.560 -40.24410627 1.00 1.570 -40.12353657 1.00 1.580 -40.00600210 1.00 1.600 -39.78019483 1.00 1.620 -39.56694765 1.00 1.650 -39.27094931 1.00 1.700 -38.84128130 1.00 1.750 -38.48888442 1.00 1.800 -38.20835990 1.00 1.850 -37.99177889 1.00 1.900 -37.82913818 1.00 1.950 -37.70880805 1.00 2.000 -37.61810826 1.00 2.050 -37.54411021 1.00 2.100 -37.47452428 1.00 2.150 -37.39863310 1.00 2.200 -37.30793242 1.00 2.250 -37.19637503 1.00 2.300 -37.06022752 1.00 2.350 -36.89756533 1.00 2.400 -36.70768424 1.00 2.450 -36.49054495 1.00 2.500 -36.24638527 1.00 2.550 -35.97553097 1.00 2.600 -35.67838205 1.00 2.650 -35.35552006 1.00 2.700 -35.00787634 1.00 2.750 -34.63690415 1.00 2.800 -34.24470996 1.00 2.900 -33.40865171 1.00 2.950 -32.97243027 1.00 3.000 -32.53000094 1.00 3.100 -31.64553052 1.00 3.200 -30.79175825 1.00 3.300 -29.99870632 1.00 3.400 -29.28640212 1.00 3.500 -28.66449314 1.00 3.600 -28.13400791 1.00 3.700 -27.68996150 1.00 3.800 -27.32386464 1.00 3.900 -27.02569075 1.00 4.000 -26.78521578 1.00 4.100 -26.59282441 1.00 4.200 -26.43991592 1.00 4.300 -26.31905921 1.00 4.400 -26.22398696 1.00 4.500 -26.14950560 1.00 4.600 -26.09136837 1.00 4.700 -26.04613789 1.00 4.800 -26.01105394 1.00 4.900 -25.98391429 1.00 5.000 -25.96297134 1.00 5.200 -25.93444865 1.00 5.400 -25.91763391 1.00 5.600 -25.90774183 1.00 5.800 -25.90190434 1.00 6.000 -25.89843135 1.00 6.200 -25.89634203 1.00 6.500 -25.89463921 1.00 6.700 -25.89403913 1.00 7.000 -25.89356764 1.00 7.200 -25.89342139 1.00 7.400 -25.89335267 1.00 7.500 -25.89333760 1.00 7.700 -25.89333261 1.00 9.000 -25.89354055 1.00 10.000 -25.89369874 1.00 end abinitio spin-orbit-x 1 3 name "" spin 0.5 0.5 lambda 1 2 sigma -0.5 0.5 type BOBLEROY -I 2i factor i (0, 1 or i) type grid fit_factor 1e-5 values 0.70 31.802791027315 0.01 0.80 28.592008546254 0.01 0.90 26.221205797574 0.01 1.00 24.488868001785 0.01 1.10 23.136670048596 0.01 1.20 21.227787412951 0.01 1.30 19.653610673462 0.02 1.40 18.556774361019 0.03 1.50 17.861510659122 0.07 1.51 17.816341709623 0.08 1.52 17.775694374089 0.09 1.53 17.739551454753 0.11 1.54 17.707882683723 0.14 1.55 17.680643978673 0.20 1.56 17.657778029524 0.33 1.57 17.639215656920 1.00 1.58 17.624876882406 1.00 1.60 17.608497100954 0.20 1.62 17.607814625546 0.11 1.65 17.634187675510 0.07 1.70 17.743006538916 0.04 1.75 17.920189090868 0.03 1.80 18.153341744235 0.02 1.85 18.433302428873 0.02 1.90 18.753964436517 0.02 1.95 19.111692549833 0.01 2.00 19.504671302315 0.01 2.05 19.932328204214 0.01 2.10 20.394860455082 0.01 2.15 20.892859416117 0.01 2.20 21.427018524996 0.01 2.25 21.997898791280 0.01 2.30 22.605751382011 0.01 2.35 23.250360115613 0.01 2.40 23.930923508341 0.01 2.45 24.645947856328 0.01 2.50 25.393161766368 0.01 2.55 26.169449015108 0.01 2.60 26.970812418380 0.00 2.65 27.792378489480 0.00 2.70 28.628453531670 0.00 2.75 29.472638393686 0.00 2.80 30.318010133778 0.00 2.90 31.983448436783 0.00 2.95 32.789345766350 0.00 3.00 33.568668901547 0.00 3.10 35.026305319653 0.00 3.20 36.324238022100 0.00 3.30 37.447736397413 0.00 3.40 38.397433522102 0.00 3.50 39.184952266438 0.00 3.60 39.828178001887 0.00 3.70 40.347408725927 0.00 3.80 40.762761987530 0.00 3.90 41.092703385675 0.00 4.00 41.353383097412 0.00 4.10 41.558476242935 0.00 4.20 41.719309799465 0.00 4.30 41.845114602463 0.00 4.40 41.943326148839 0.00 4.50 42.019881692947 0.00 4.60 42.079490195880 0.00 4.70 42.125866212733 0.00 4.80 42.161927085709 0.00 4.90 42.189955782144 0.00 5.00 42.211733547659 0.00 5.20 42.241773126754 0.00 5.40 42.259824107973 0.00 5.60 42.270580438708 0.00 5.80 42.276889249169 0.00 6.00 42.280496010428 0.00 6.20 42.282483221821 0.00 6.50 42.283828678545 0.00 6.70 42.284178012760 0.00 7.00 42.284367838832 0.00 7.20 42.284406156997 0.00 7.40 42.284423268104 0.00 7.50 42.284429474214 0.00 7.70 42.284441781367 0.00 9.00 42.284564531474 0.00 10.00 42.284664891210 0.00 end abinitio spin-orbit-x 1 4 name "" spin 0.5 0.5 lambda 1 0 sigma -0.5 0.5 -I 0 factor -1 (0, 1 or i) type grid fit_factor 1e-5 values 0.70 50.068622000000 0.01 0.80 45.002903568584 0.01 0.90 41.422868089185 0.01 1.00 38.854279143564 0.01 1.10 36.890578809286 0.01 1.20 34.783322528341 0.01 1.30 33.027485709895 0.02 1.40 31.662798269313 0.03 1.50 30.644197312260 0.07 1.51 30.563076988053 0.08 1.52 30.485820575510 0.09 1.53 30.412422985430 0.11 1.54 30.342869667488 0.14 1.55 30.277135131697 0.20 1.56 30.215183078167 0.33 1.57 30.156967674038 1.00 1.58 30.102434147576 1.00 1.60 30.004143337579 0.20 1.62 29.919700231754 0.11 1.65 29.817405549348 0.07 1.70 29.705060096089 0.04 1.75 29.653872108673 0.03 1.80 29.651376556769 0.02 1.85 29.687085718381 0.02 1.90 29.752953598971 0.02 1.95 29.843387244573 0.01 2.00 29.954978335499 0.01 2.05 30.086072005119 0.01 2.10 30.236228180365 0.01 2.15 30.405697121638 0.01 2.20 30.594940338372 0.01 2.25 30.804248948934 0.01 2.30 31.033498056203 0.01 2.35 31.281983342448 0.01 2.40 31.548369907654 0.01 2.45 31.830696366188 0.01 2.50 32.126428339867 0.01 2.55 32.432541322458 0.01 2.60 32.745625978844 0.00 2.65 33.062010525309 0.00 2.70 33.377896462608 0.00 2.75 33.689502565639 0.00 2.80 33.993213965479 0.00 2.90 34.564162714135 0.00 2.95 34.826195326189 0.00 3.00 35.070088634369 0.00 3.10 35.499626185201 0.00 3.20 35.850821846447 0.00 3.30 36.129117858510 0.00 3.40 36.344332835764 0.00 3.50 36.507832891173 0.00 3.60 36.630563614437 0.00 3.70 36.722022499825 0.00 3.80 36.789930975022 0.00 3.90 36.840309456491 0.00 4.00 36.877728231434 0.00 4.10 36.905598903834 0.00 4.20 36.926442680967 0.00 4.30 36.942112179953 0.00 4.40 36.953964871669 0.00 4.50 36.962994085708 0.00 4.60 36.969926480277 0.00 4.70 36.975293284437 0.00 4.80 36.979482612794 0.00 4.90 36.982777844070 0.00 5.00 36.985385887955 0.00 5.20 36.989105458079 0.00 5.40 36.991436897015 0.00 5.60 36.992835940953 0.00 5.80 36.993593800822 0.00 6.00 36.993920299772 0.00 6.20 36.993976737264 0.00 6.50 36.993813048127 0.00 6.70 36.993652480637 0.00 7.00 36.993436798748 0.00 7.20 36.993330553417 0.00 7.40 36.993254951356 0.00 7.50 36.993227009616 0.00 7.70 36.993186702889 0.00 9.00 36.993151312398 0.00 10.00 36.993191330719 0.00 end abinitio LxLy 1 3 name "" spin 0.5 0.5 lambda -1 -2 type grid factor 2.0 (0, 1 or i) fit_factor 1e-5 values 0.70 0.644300751051 0.01 0.80 0.628800343942 0.01 0.90 0.622438119655 0.01 1.00 0.620885971121 0.01 1.10 0.621728464193 0.01 1.20 0.629863067333 0.01 1.30 0.633712419673 0.02 1.40 0.634151890205 0.03 1.50 0.632186465127 0.07 1.51 0.631825339904 0.08 1.52 0.631429753890 0.09 1.53 0.630998566843 0.11 1.54 0.630530661228 0.14 1.55 0.630024946503 0.20 1.56 0.629480364981 0.33 1.57 0.628895899526 1.00 1.58 0.628270578409 1.00 1.60 0.626893708953 0.20 1.62 0.625342909190 0.11 1.65 0.622677679381 0.07 1.70 0.617292846438 0.04 1.75 0.610687662859 0.03 1.80 0.602843650810 0.02 1.85 0.593776647357 0.02 1.90 0.583537256234 0.02 1.95 0.572207669909 0.01 2.00 0.559894028558 0.01 2.05 0.546715221617 0.01 2.10 0.532791276083 0.01 2.15 0.518232792677 0.01 2.20 0.503133904606 0.01 2.25 0.487568700710 0.01 2.30 0.471591154927 0.01 2.35 0.455237482569 0.01 2.40 0.438530330462 0.01 2.45 0.421483990137 0.01 2.50 0.404110052194 0.01 2.55 0.386423092003 0.01 2.60 0.368445904525 0.00 2.65 0.350213921303 0.00 2.70 0.331778431590 0.00 2.75 0.313208322281 0.00 2.80 0.294589963804 0.00 2.90 0.257628590439 0.00 2.95 0.239520684658 0.00 3.00 0.221823965466 0.00 3.10 0.188123935733 0.00 3.20 0.157319596049 0.00 3.30 0.129927152662 0.00 3.40 0.106156623549 0.00 3.50 0.085952665012 0.00 3.60 0.069071399162 0.00 3.70 0.055160488054 0.00 3.80 0.043824175718 0.00 3.90 0.034668107412 0.00 4.00 0.027325996218 0.00 4.10 0.021472833958 0.00 4.20 0.016829018869 0.00 4.30 0.013159391349 0.00 4.40 0.010269367426 0.00 4.50 0.007999890980 0.00 4.60 0.006222172471 0.00 4.70 0.004832700571 0.00 4.80 0.003748775098 0.00 4.90 0.002904646296 0.00 5.00 0.002248256964 0.00 5.20 0.001343187641 0.00 5.40 0.000799772197 0.00 5.60 0.000474718727 0.00 5.80 0.000280918593 0.00 6.00 0.000165738446 0.00 6.20 0.000097505144 0.00 6.50 0.000043807011 0.00 6.70 0.000025652679 0.00 7.00 0.000011497573 0.00 7.20 0.000006747059 0.00 7.40 0.000003970807 0.00 7.50 0.000003050405 0.00 7.70 0.000001805684 0.00 9.00 0.000000047539 0.00 10.00 0.000000002099 0.00 end abinitio LxLy 4 1 name "" spin 0.5 0.5 lambda 0 -1 type grid factor -sqrt(2) (0, 1 or i) fit_factor 1e-5 values 0.70 -1.149077268793 0.01 0.80 -1.127729307065 0.01 0.90 -1.122467602865 0.01 1.00 -1.125152687865 0.01 1.10 -1.130156439809 0.01 1.20 -1.122402613461 0.01 1.30 -1.125148755198 0.02 1.40 -1.126371754453 0.03 1.50 -1.123090059020 0.07 1.51 -1.122499992385 0.08 1.52 -1.121861377870 0.09 1.53 -1.121174104485 0.11 1.54 -1.120438127747 0.14 1.55 -1.119653466690 0.20 1.56 -1.118820210587 0.33 1.57 -1.117938530654 1.00 1.58 -1.117008687552 1.00 1.60 -1.115005993697 0.20 1.62 -1.112815927443 0.11 1.65 -1.109191733670 0.07 1.70 -1.102311869642 0.04 1.75 -1.094520673677 0.03 1.80 -1.086013071578 0.02 1.85 -1.077008860670 0.02 1.90 -1.067737064887 0.02 1.95 -1.058422026801 0.01 2.00 -1.049272169135 0.01 2.05 -1.040471662790 0.01 2.10 -1.032175757563 0.01 2.15 -1.024508471074 0.01 2.20 -1.017562984308 0.01 2.25 -1.011403220206 0.01 2.30 -1.006066213601 0.01 2.35 -1.001564588719 0.01 2.40 -0.997889016437 0.01 2.45 -0.995010600339 0.01 2.50 -0.992883270399 0.01 2.55 -0.991446267311 0.01 2.60 -0.990626816725 0.00 2.65 -0.990343061850 0.00 2.70 -0.990507223389 0.00 2.75 -0.991028999693 0.00 2.80 -0.991819062789 0.00 2.90 -0.993871655549 0.00 2.95 -0.994989113344 0.00 3.00 -0.996088936797 0.00 3.10 -0.998074496312 0.00 3.20 -0.999624012897 0.00 3.30 -1.000690444602 0.00 3.40 -1.001326203330 0.00 3.50 -1.001627864785 0.00 3.60 -1.001697516659 0.00 3.70 -1.001622499755 0.00 3.80 -1.001468656578 0.00 3.90 -1.001281161189 0.00 4.00 -1.001088478503 0.00 4.10 -1.000906886024 0.00 4.20 -1.000744438673 0.00 4.30 -1.000604000585 0.00 4.40 -1.000485402362 0.00 4.50 -1.000386878685 0.00 4.60 -1.000305975975 0.00 4.70 -1.000240088761 0.00 4.80 -1.000186750099 0.00 4.90 -1.000143767831 0.00 5.00 -1.000109264973 0.00 5.20 -1.000059697722 0.00 5.40 -1.000028557046 0.00 5.60 -1.000009485976 0.00 5.80 -0.999998214084 0.00 6.00 -0.999991851668 0.00 6.20 -0.999988454807 0.00 6.50 -0.999986268558 0.00 6.70 -0.999985719912 0.00 7.00 -0.999985386296 0.00 7.20 -0.999985279416 0.00 7.40 -0.999985202325 0.00 7.50 -0.999985170105 0.00 7.70 -0.999985115713 0.00 9.00 -0.999984983228 0.00 10.00 -0.999984946913 0.00 end